Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-19146.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 19148. 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) --------------------------------- ----------------------- creatine_phosphate_5359 ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 2.8136 -2.8011 0.0926 P 2.6506 -1.3724 0.1688 N 1.1933 -1.0091 -0.0207 C 0.5057 0.084 0.0504 N -0.8054 0.1084 -0.2409 C -1.6205 1.2055 0.1839 C -3.0699 1.1675 0.2882 O -3.7368 2.1677 0.0579 O 3.1635 -0.8928 1.4285 O 3.4084 -0.7672 -0.8979 N 1.1349 1.1682 0.3972 C -1.332 -0.8784 -1.1188 O -3.6807 0.1727 0.6564 H -1.3353 1.5121 1.1959 H -1.3594 2.0387 -0.478 H 4.0324 -0.8647 1.569 H 4.2848 -0.842 -0.9203 H 2.0493 1.1454 0.5907 H 0.6821 1.9829 0.4606 H -1.1276 -1.8936 -0.7679 H -0.8821 -0.7615 -2.1078 H -2.4078 -0.8515 -1.2889 H -4.5611 0.1811 0.7012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.44 estimate D2E/DX2 ! ! R2 R(2,3) 1.5138 estimate D2E/DX2 ! ! R3 R(2,9) 1.4422 estimate D2E/DX2 ! ! R4 R(2,10) 1.4417 estimate D2E/DX2 ! ! R5 R(3,4) 1.2933 estimate D2E/DX2 ! ! R6 R(4,5) 1.3433 estimate D2E/DX2 ! ! R7 R(4,11) 1.3006 estimate D2E/DX2 ! ! R8 R(5,6) 1.4312 estimate D2E/DX2 ! ! R9 R(5,12) 1.4219 estimate D2E/DX2 ! ! R10 R(6,7) 1.4536 estimate D2E/DX2 ! ! R11 R(6,14) 1.0952 estimate D2E/DX2 ! ! R12 R(6,15) 1.0957 estimate D2E/DX2 ! ! R13 R(7,8) 1.224 estimate D2E/DX2 ! ! R14 R(7,13) 1.224 estimate D2E/DX2 ! ! R15 R(9,16) 0.8806 estimate D2E/DX2 ! ! R16 R(10,17) 0.8799 estimate D2E/DX2 ! ! R17 R(11,18) 0.9349 estimate D2E/DX2 ! ! R18 R(11,19) 0.9342 estimate D2E/DX2 ! ! R19 R(12,20) 1.0934 estimate D2E/DX2 ! ! R20 R(12,21) 1.0928 estimate D2E/DX2 ! ! R21 R(12,22) 1.0895 estimate D2E/DX2 ! ! R22 R(13,23) 0.8816 estimate D2E/DX2 ! ! A1 A(1,2,3) 109.9046 estimate D2E/DX2 ! ! A2 A(1,2,9) 109.6277 estimate D2E/DX2 ! ! A3 A(1,2,10) 108.5329 estimate D2E/DX2 ! ! A4 A(3,2,9) 111.8325 estimate D2E/DX2 ! ! A5 A(3,2,10) 108.2192 estimate D2E/DX2 ! ! A6 A(9,2,10) 108.6473 estimate D2E/DX2 ! ! A7 A(2,3,4) 135.0526 estimate D2E/DX2 ! ! A8 A(3,4,5) 121.4892 estimate D2E/DX2 ! ! A9 A(3,4,11) 117.5163 estimate D2E/DX2 ! ! A10 A(5,4,11) 120.9875 estimate D2E/DX2 ! ! A11 A(4,5,6) 120.3589 estimate D2E/DX2 ! ! A12 A(4,5,12) 118.8657 estimate D2E/DX2 ! ! A13 A(6,5,12) 120.2857 estimate D2E/DX2 ! ! A14 A(5,6,7) 124.6873 estimate D2E/DX2 ! ! A15 A(5,6,14) 109.9097 estimate D2E/DX2 ! ! A16 A(5,6,15) 105.5389 estimate D2E/DX2 ! ! A17 A(7,6,14) 101.5758 estimate D2E/DX2 ! ! A18 A(7,6,15) 107.5073 estimate D2E/DX2 ! ! A19 A(14,6,15) 106.4552 estimate D2E/DX2 ! ! A20 A(6,7,8) 120.5571 estimate D2E/DX2 ! ! A21 A(6,7,13) 122.7091 estimate D2E/DX2 ! ! A22 A(8,7,13) 116.6687 estimate D2E/DX2 ! ! A23 A(2,9,16) 120.0573 estimate D2E/DX2 ! ! A24 A(2,10,17) 120.4456 estimate D2E/DX2 ! ! A25 A(4,11,18) 120.5306 estimate D2E/DX2 ! ! A26 A(4,11,19) 120.7015 estimate D2E/DX2 ! ! A27 A(18,11,19) 118.7676 estimate D2E/DX2 ! ! A28 A(5,12,20) 112.1472 estimate D2E/DX2 ! ! A29 A(5,12,21) 109.3939 estimate D2E/DX2 ! ! A30 A(5,12,22) 116.4204 estimate D2E/DX2 ! ! A31 A(20,12,21) 108.2282 estimate D2E/DX2 ! ! A32 A(20,12,22) 104.9287 estimate D2E/DX2 ! ! A33 A(21,12,22) 105.2233 estimate D2E/DX2 ! ! A34 A(7,13,23) 120.3897 estimate D2E/DX2 ! ! D1 D(1,2,3,4) 174.058 estimate D2E/DX2 ! ! D2 D(9,2,3,4) 52.0583 estimate D2E/DX2 ! ! D3 D(10,2,3,4) -67.5783 estimate D2E/DX2 ! ! D4 D(1,2,9,16) 72.8913 estimate D2E/DX2 ! ! D5 D(3,2,9,16) -164.9503 estimate D2E/DX2 ! ! D6 D(10,2,9,16) -45.5658 estimate D2E/DX2 ! ! D7 D(1,2,10,17) -63.9081 estimate D2E/DX2 ! ! D8 D(3,2,10,17) 176.8582 estimate D2E/DX2 ! ! D9 D(9,2,10,17) 55.2377 estimate D2E/DX2 ! ! D10 D(2,3,4,5) 176.6884 estimate D2E/DX2 ! ! D11 D(2,3,4,11) -2.357 estimate D2E/DX2 ! ! D12 D(3,4,5,6) 162.8135 estimate D2E/DX2 ! ! D13 D(3,4,5,12) -25.1909 estimate D2E/DX2 ! ! D14 D(11,4,5,6) -18.174 estimate D2E/DX2 ! ! D15 D(11,4,5,12) 153.8216 estimate D2E/DX2 ! ! D16 D(3,4,11,18) -0.3647 estimate D2E/DX2 ! ! D17 D(3,4,11,19) 179.8516 estimate D2E/DX2 ! ! D18 D(5,4,11,18) -179.4151 estimate D2E/DX2 ! ! D19 D(5,4,11,19) 0.8011 estimate D2E/DX2 ! ! D20 D(4,5,6,7) -160.6699 estimate D2E/DX2 ! ! D21 D(4,5,6,14) -39.9912 estimate D2E/DX2 ! ! D22 D(4,5,6,15) 74.4281 estimate D2E/DX2 ! ! D23 D(12,5,6,7) 27.4486 estimate D2E/DX2 ! ! D24 D(12,5,6,14) 148.1273 estimate D2E/DX2 ! ! D25 D(12,5,6,15) -97.4534 estimate D2E/DX2 ! ! D26 D(4,5,12,20) 56.2274 estimate D2E/DX2 ! ! D27 D(4,5,12,21) -63.86 estimate D2E/DX2 ! ! D28 D(4,5,12,22) 177.0782 estimate D2E/DX2 ! ! D29 D(6,5,12,20) -131.771 estimate D2E/DX2 ! ! D30 D(6,5,12,21) 108.1416 estimate D2E/DX2 ! ! D31 D(6,5,12,22) -10.9202 estimate D2E/DX2 ! ! D32 D(5,6,7,8) -146.6531 estimate D2E/DX2 ! ! D33 D(5,6,7,13) 36.3792 estimate D2E/DX2 ! ! D34 D(14,6,7,8) 88.9787 estimate D2E/DX2 ! ! D35 D(14,6,7,13) -87.989 estimate D2E/DX2 ! ! D36 D(15,6,7,8) -22.6015 estimate D2E/DX2 ! ! D37 D(15,6,7,13) 160.4308 estimate D2E/DX2 ! ! D38 D(6,7,13,23) -179.4199 estimate D2E/DX2 ! ! D39 D(8,7,13,23) 3.502 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 105 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.439986 0.000000 3 N 2.418568 1.513810 0.000000 4 C 3.694859 2.595326 1.293335 0.000000 5 N 4.655489 3.782137 2.300456 1.343292 0.000000 6 C 5.976824 4.988797 3.586612 2.407553 1.431248 7 C 7.099551 6.260149 4.796653 3.743720 2.555308 8 O 8.221795 7.303662 5.865503 4.726592 3.594872 9 O 2.355561 1.442195 2.448549 3.149158 4.420573 10 O 2.339151 1.441658 2.394716 3.170092 4.353669 11 N 4.320435 2.967181 2.217811 1.300635 2.301111 12 C 4.727607 4.214624 2.756818 2.381257 1.421897 13 O 7.165004 6.535323 5.060730 4.230963 3.012745 14 H 6.085584 5.026199 3.772318 2.596328 2.077393 15 H 6.415854 5.304154 4.001810 2.752936 2.022175 16 H 2.723027 2.031672 3.257067 3.955223 5.256136 17 H 2.651126 2.034225 3.224062 4.010154 5.222545 18 H 4.050570 2.622762 2.397585 1.949665 3.149006 19 H 5.250274 3.901048 3.073278 1.950693 2.493694 20 H 4.134861 3.927321 2.593689 2.692245 2.095124 21 H 4.760244 4.246890 2.953740 2.701608 2.061049 22 H 5.742169 5.289956 3.821137 3.340265 2.141821 23 H 7.978102 7.396312 5.920375 5.109347 3.872741 6 7 8 9 10 6 C 0.000000 7 C 1.453645 0.000000 8 O 2.328182 1.224007 0.000000 9 O 5.370153 6.663362 7.671984 0.000000 10 O 5.509235 6.864275 7.783385 2.342624 0.000000 11 N 2.763895 4.206213 4.984735 3.070264 3.254514 12 C 2.474449 3.030784 4.055418 5.167056 4.746847 13 O 2.352521 1.224040 2.083597 6.969541 7.318101 14 H 1.095211 1.987839 2.737162 5.106550 5.664088 15 H 1.095677 2.066848 2.440463 5.717085 5.548090 16 H 6.177338 7.497530 8.475809 0.880634 2.546464 17 H 6.346974 7.719467 8.623296 2.603220 0.879871 18 H 3.692767 5.128177 5.899824 2.469334 2.778691 19 H 2.445993 3.843449 4.441058 3.919672 4.103813 20 H 3.279222 3.776004 4.897349 4.923344 4.675572 21 H 3.109053 3.774695 4.628151 5.374899 4.457834 22 H 2.649572 2.646126 3.563100 6.198819 5.829937 23 H 3.156600 1.835002 2.244969 7.832731 8.183479 11 12 13 14 15 11 N 0.000000 12 C 3.545761 0.000000 13 O 4.924247 3.126106 0.000000 14 H 2.618793 3.327512 2.754261 0.000000 15 H 2.783034 2.986779 3.187045 1.754944 0.000000 16 H 3.728445 6.000104 7.835876 5.882226 6.456891 17 H 3.962143 5.620424 8.183202 6.450241 6.352248 18 H 0.934928 4.295503 5.812346 3.457782 3.682301 19 H 0.934229 3.839029 4.727493 2.198231 2.247622 20 H 3.981329 1.093408 3.580020 3.936806 3.949779 21 H 3.750607 1.092793 4.042981 4.035973 3.274933 22 H 4.412805 1.089497 2.540365 3.593201 3.179616 23 H 5.788886 3.855130 0.881579 3.524496 3.884852 16 17 18 19 20 16 H 0.000000 17 H 2.502166 0.000000 18 H 2.988354 3.351170 0.000000 19 H 4.534522 4.781882 1.608592 0.000000 20 H 5.757199 5.515720 4.601522 4.451009 0.000000 21 H 6.138552 5.302216 4.417157 4.071257 1.771229 22 H 7.045846 6.702750 5.233187 4.543353 1.730990 23 H 8.700288 9.051295 6.681278 5.549371 4.272184 21 22 23 21 H 0.000000 22 H 1.733914 0.000000 23 H 4.723771 3.108611 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.290149 1.406122 -0.432258 2 15 0 2.613544 0.171935 -0.128043 3 7 0 1.123956 0.415692 -0.012581 4 6 0 0.082893 -0.335591 0.143876 5 7 0 -1.146557 0.188381 0.279305 6 6 0 -2.306142 -0.627725 0.084869 7 6 0 -3.639561 -0.118391 -0.190185 8 8 0 -4.628504 -0.704233 0.230496 9 8 0 2.919544 -0.810196 -1.138840 10 8 0 3.091135 -0.311092 1.143558 11 7 0 0.270814 -1.621930 0.184729 12 6 0 -1.277157 1.511321 0.783847 13 8 0 -3.840182 0.868162 -0.886417 14 1 0 -2.149333 -1.302517 -0.763396 15 1 0 -2.372551 -1.260633 0.976790 16 1 0 3.717828 -1.181020 -1.166195 17 1 0 3.933534 -0.544433 1.244005 18 1 0 1.130354 -1.979339 0.097895 19 1 0 -0.449563 -2.205852 0.298202 20 1 0 -0.712273 2.236110 0.191287 21 1 0 -0.906003 1.546210 1.811089 22 1 0 -2.288195 1.914523 0.831114 23 1 0 -4.661789 1.155147 -1.027073 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0874034 0.3008981 0.2861651 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1021.6258137248 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1040.06050647 A.U. after 16 cycles Convg = 0.5496D-08 -V/T = 2.0040 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -77.14496 -19.22102 -19.16351 -19.15466 -19.13159 Alpha occ. eigenvalues -- -19.00176 -14.38075 -14.36671 -14.26101 -10.33894 Alpha occ. eigenvalues -- -10.30919 -10.26176 -10.21731 -6.60822 -4.77289 Alpha occ. eigenvalues -- -4.77066 -4.76713 -1.18929 -1.13996 -1.07532 Alpha occ. eigenvalues -- -1.03851 -1.02236 -0.95512 -0.90380 -0.86398 Alpha occ. eigenvalues -- -0.79907 -0.73730 -0.71419 -0.67300 -0.62410 Alpha occ. eigenvalues -- -0.61754 -0.60046 -0.58333 -0.53371 -0.51854 Alpha occ. eigenvalues -- -0.50896 -0.49589 -0.48768 -0.46168 -0.44407 Alpha occ. eigenvalues -- -0.42899 -0.42527 -0.41200 -0.39730 -0.39631 Alpha occ. eigenvalues -- -0.39011 -0.35545 -0.32469 -0.29078 -0.28032 Alpha occ. eigenvalues -- -0.27346 -0.26388 -0.24627 -0.20244 -0.20094 Alpha virt. eigenvalues -- -0.00461 0.02368 0.05091 0.06069 0.08336 Alpha virt. eigenvalues -- 0.10603 0.12524 0.13151 0.13574 0.13678 Alpha virt. eigenvalues -- 0.15210 0.17862 0.19473 0.20356 0.23273 Alpha virt. eigenvalues -- 0.25096 0.25631 0.27744 0.28948 0.32672 Alpha virt. eigenvalues -- 0.33959 0.35606 0.37781 0.39194 0.41982 Alpha virt. eigenvalues -- 0.44054 0.45016 0.48768 0.49160 0.51617 Alpha virt. eigenvalues -- 0.54430 0.57191 0.58677 0.59578 0.60674 Alpha virt. eigenvalues -- 0.63269 0.64516 0.65795 0.67690 0.68951 Alpha virt. eigenvalues -- 0.70156 0.70487 0.75493 0.75851 0.79676 Alpha virt. eigenvalues -- 0.79929 0.80962 0.81612 0.82510 0.83645 Alpha virt. eigenvalues -- 0.84799 0.87061 0.87818 0.87995 0.89230 Alpha virt. eigenvalues -- 0.91183 0.91945 0.93878 0.95554 0.98165 Alpha virt. eigenvalues -- 0.98808 0.99133 1.00898 1.00968 1.01485 Alpha virt. eigenvalues -- 1.02302 1.06315 1.06673 1.08100 1.09256 Alpha virt. eigenvalues -- 1.10297 1.11998 1.15542 1.16615 1.20110 Alpha virt. eigenvalues -- 1.21770 1.23038 1.25587 1.27762 1.31495 Alpha virt. eigenvalues -- 1.32584 1.34030 1.35816 1.37828 1.39883 Alpha virt. eigenvalues -- 1.40974 1.42365 1.42957 1.47340 1.53446 Alpha virt. eigenvalues -- 1.54549 1.58416 1.60514 1.61767 1.62777 Alpha virt. eigenvalues -- 1.65416 1.69983 1.71226 1.74688 1.75148 Alpha virt. eigenvalues -- 1.77015 1.79631 1.81674 1.82551 1.83863 Alpha virt. eigenvalues -- 1.84855 1.87187 1.90004 1.91455 1.94806 Alpha virt. eigenvalues -- 1.96101 1.97623 1.98777 2.00481 2.02042 Alpha virt. eigenvalues -- 2.07070 2.07866 2.09397 2.14780 2.16175 Alpha virt. eigenvalues -- 2.19122 2.22727 2.25053 2.28575 2.30464 Alpha virt. eigenvalues -- 2.31309 2.31768 2.33523 2.36919 2.42304 Alpha virt. eigenvalues -- 2.46203 2.49291 2.53560 2.56563 2.60558 Alpha virt. eigenvalues -- 2.62078 2.65116 2.68197 2.70297 2.73380 Alpha virt. eigenvalues -- 2.76328 2.78210 2.81910 2.85333 2.89588 Alpha virt. eigenvalues -- 2.92705 3.00243 3.04800 3.14328 3.27327 Alpha virt. eigenvalues -- 3.30480 3.48211 3.78458 3.86984 3.88787 Alpha virt. eigenvalues -- 3.93899 4.03471 4.06840 4.17061 4.20067 Alpha virt. eigenvalues -- 4.20429 4.32253 4.40910 4.57957 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.556637 2 P 0.668659 3 N -0.474626 4 C 0.687649 5 N -0.426000 6 C -0.216769 7 C 0.506405 8 O -0.491800 9 O -0.538091 10 O -0.529584 11 N -0.733273 12 C -0.328177 13 O -0.458000 14 H 0.197149 15 H 0.191727 16 H 0.424492 17 H 0.422174 18 H 0.357772 19 H 0.332396 20 H 0.214485 21 H 0.164473 22 H 0.161462 23 H 0.424111 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.556637 2 P 0.668659 3 N -0.474626 4 C 0.687649 5 N -0.426000 6 C 0.172108 7 C 0.506405 8 O -0.491800 9 O -0.113599 10 O -0.107410 11 N -0.043104 12 C 0.212244 13 O -0.033888 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3643.8041 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6272 Y= -5.6704 Z= 0.5906 Tot= 6.2773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.216243187 RMS 0.047257931 Step number 1 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.01278 0.01379 0.01402 0.01641 0.02010 Eigenvalues --- 0.02442 0.02790 0.03006 0.03006 0.03103 Eigenvalues --- 0.04019 0.04202 0.04553 0.05500 0.05507 Eigenvalues --- 0.06607 0.06983 0.07567 0.11939 0.13004 Eigenvalues --- 0.14335 0.14770 0.15681 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22176 0.22407 0.22651 0.24772 Eigenvalues --- 0.24831 0.24987 0.24998 0.24999 0.25000 Eigenvalues --- 0.25000 0.34165 0.34217 0.34422 0.34492 Eigenvalues --- 0.34871 0.37771 0.40810 0.42176 0.56473 Eigenvalues --- 0.61236 0.61407 0.67017 0.69079 0.72279 Eigenvalues --- 0.76440 0.76752 0.77006 0.93615 0.93630 Eigenvalues --- 0.99511 0.99763 1.005541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Quadratic step=1.000D+00 exceeds max=3.000D-01 adjusted using Lamda=-7.690D-01. Angle between NR and scaled steps= 39.71 degrees. Angle between quadratic step and forces= 10.63 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05584050 RMS(Int)= 0.00057235 Iteration 2 RMS(Cart)= 0.00126211 RMS(Int)= 0.00007547 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00007546 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72118 0.08273 0.00000 0.04662 0.04662 2.76780 R2 2.86069 0.11542 0.00000 0.07737 0.07737 2.93805 R3 2.72535 0.21506 0.00000 0.12191 0.12191 2.84726 R4 2.72434 0.21624 0.00000 0.12240 0.12240 2.84674 R5 2.44405 0.02371 0.00000 0.01624 0.01624 2.46029 R6 2.53845 0.02389 0.00000 0.01791 0.01791 2.55636 R7 2.45784 0.08389 0.00000 0.05829 0.05829 2.51613 R8 2.70467 0.02235 0.00000 0.01898 0.01898 2.72365 R9 2.68700 0.02606 0.00000 0.02188 0.02188 2.70888 R10 2.74699 0.03729 0.00000 0.03252 0.03252 2.77951 R11 2.06965 0.00556 0.00000 0.00501 0.00501 2.07466 R12 2.07053 0.00298 0.00000 0.00269 0.00269 2.07322 R13 2.31304 0.01593 0.00000 0.00934 0.00934 2.32238 R14 2.31310 0.14304 0.00000 0.08388 0.08388 2.39699 R15 1.66416 0.11328 0.00000 0.07373 0.07373 1.73788 R16 1.66272 0.11477 0.00000 0.07457 0.07457 1.73728 R17 1.76676 0.08196 0.00000 0.05933 0.05933 1.82609 R18 1.76544 0.08679 0.00000 0.06275 0.06275 1.82818 R19 2.06624 0.00025 0.00000 0.00023 0.00023 2.06647 R20 2.06508 0.00412 0.00000 0.00370 0.00370 2.06878 R21 2.05885 0.00118 0.00000 0.00106 0.00106 2.05991 R22 1.66594 0.11490 0.00000 0.07493 0.07493 1.74087 A1 1.91820 0.01944 0.00000 0.02109 0.02115 1.93935 A2 1.91336 0.00795 0.00000 0.00892 0.00904 1.92240 A3 1.89426 0.01262 0.00000 0.01439 0.01438 1.90863 A4 1.95185 -0.02340 0.00000 -0.02502 -0.02523 1.92662 A5 1.88878 -0.00806 0.00000 -0.00920 -0.00955 1.87923 A6 1.89625 -0.00807 0.00000 -0.00967 -0.00999 1.88627 A7 2.35711 0.00843 0.00000 0.00827 0.00827 2.36538 A8 2.12039 -0.02058 0.00000 -0.02020 -0.02020 2.10019 A9 2.05105 0.04627 0.00000 0.04541 0.04541 2.09645 A10 2.11163 -0.02569 0.00000 -0.02520 -0.02520 2.08642 A11 2.10066 -0.00093 0.00000 -0.00091 -0.00091 2.09975 A12 2.07460 -0.00544 0.00000 -0.00534 -0.00534 2.06926 A13 2.09938 0.00642 0.00000 0.00632 0.00632 2.10570 A14 2.17620 -0.02647 0.00000 -0.02676 -0.02674 2.14946 A15 1.91829 0.00013 0.00000 -0.00052 -0.00054 1.91775 A16 1.84200 0.02336 0.00000 0.02514 0.02511 1.86711 A17 1.77283 0.01306 0.00000 0.01323 0.01319 1.78603 A18 1.87636 -0.00495 0.00000 -0.00616 -0.00604 1.87032 A19 1.85799 -0.00420 0.00000 -0.00404 -0.00407 1.85393 A20 2.10412 -0.01147 0.00000 -0.01127 -0.01127 2.09285 A21 2.14168 -0.03892 0.00000 -0.03820 -0.03820 2.10347 A22 2.03625 0.05028 0.00000 0.04933 0.04933 2.08558 A23 2.09540 0.00635 0.00000 0.00684 0.00684 2.10223 A24 2.10217 0.00430 0.00000 0.00463 0.00463 2.10680 A25 2.10366 -0.00426 0.00000 -0.00458 -0.00458 2.09908 A26 2.10664 0.00862 0.00000 0.00928 0.00928 2.11592 A27 2.07288 -0.00437 0.00000 -0.00470 -0.00470 2.06818 A28 1.95734 -0.00189 0.00000 -0.00209 -0.00212 1.95521 A29 1.90928 0.00807 0.00000 0.00879 0.00881 1.91810 A30 2.03192 -0.02025 0.00000 -0.02184 -0.02185 2.01007 A31 1.88894 -0.00246 0.00000 -0.00257 -0.00257 1.88637 A32 1.83135 0.01064 0.00000 0.01128 0.01123 1.84258 A33 1.83649 0.00702 0.00000 0.00766 0.00770 1.84420 A34 2.10120 -0.03043 0.00000 -0.03275 -0.03275 2.06844 D1 3.03788 -0.00617 0.00000 -0.00690 -0.00698 3.03090 D2 0.90859 -0.01402 0.00000 -0.01605 -0.01583 0.89276 D3 -1.17946 0.01538 0.00000 0.01704 0.01690 -1.16256 D4 1.27219 -0.00283 0.00000 -0.00345 -0.00344 1.26875 D5 -2.87893 0.01166 0.00000 0.01272 0.01253 -2.86639 D6 -0.79527 -0.01792 0.00000 -0.02030 -0.02012 -0.81540 D7 -1.11541 0.00806 0.00000 0.00916 0.00918 -1.10623 D8 3.08676 -0.01775 0.00000 -0.01897 -0.01891 3.06785 D9 0.96408 0.02022 0.00000 0.02259 0.02252 0.98660 D10 3.08379 -0.00300 0.00000 -0.00371 -0.00371 3.08009 D11 -0.04114 -0.00305 0.00000 -0.00385 -0.00385 -0.04499 D12 2.84163 0.00397 0.00000 0.00514 0.00514 2.84677 D13 -0.43966 0.00494 0.00000 0.00620 0.00620 -0.43347 D14 -0.31720 0.00470 0.00000 0.00595 0.00595 -0.31125 D15 2.68469 0.00567 0.00000 0.00701 0.00701 2.69170 D16 -0.00636 -0.00257 0.00000 -0.00318 -0.00318 -0.00954 D17 3.13900 -0.00127 0.00000 -0.00156 -0.00156 3.13744 D18 -3.13138 -0.00266 0.00000 -0.00337 -0.00337 -3.13475 D19 0.01398 -0.00137 0.00000 -0.00175 -0.00175 0.01223 D20 -2.80422 0.00046 0.00000 0.00100 0.00090 -2.80332 D21 -0.69798 -0.00218 0.00000 -0.00230 -0.00230 -0.70028 D22 1.29901 0.00523 0.00000 0.00594 0.00604 1.30506 D23 0.47907 0.00044 0.00000 0.00087 0.00076 0.47983 D24 2.58531 -0.00220 0.00000 -0.00243 -0.00243 2.58288 D25 -1.70088 0.00521 0.00000 0.00581 0.00591 -1.69497 D26 0.98135 0.00093 0.00000 0.00107 0.00106 0.98241 D27 -1.11457 -0.00021 0.00000 -0.00027 -0.00029 -1.11486 D28 3.09060 -0.00180 0.00000 -0.00217 -0.00214 3.08846 D29 -2.29984 0.00129 0.00000 0.00154 0.00152 -2.29832 D30 1.88743 0.00016 0.00000 0.00019 0.00018 1.88760 D31 -0.19059 -0.00143 0.00000 -0.00170 -0.00167 -0.19226 D32 -2.55958 -0.00547 0.00000 -0.00652 -0.00658 -2.56616 D33 0.63494 -0.00423 0.00000 -0.00484 -0.00494 0.63000 D34 1.55297 0.00066 0.00000 0.00058 0.00061 1.55358 D35 -1.53570 0.00190 0.00000 0.00225 0.00224 -1.53345 D36 -0.39447 0.00152 0.00000 0.00160 0.00169 -0.39278 D37 2.80005 0.00276 0.00000 0.00328 0.00332 2.80337 D38 -3.13147 -0.00283 0.00000 -0.00336 -0.00342 -3.13489 D39 0.06112 -0.00000 0.00000 -0.00014 -0.00008 0.06104 Item Value Threshold Converged? Maximum Force 0.216243 0.002500 NO RMS Force 0.047258 0.001667 NO Maximum Displacement 0.167660 0.010000 NO RMS Displacement 0.055863 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.464654 0.000000 3 N 2.490627 1.554751 0.000000 4 C 3.774207 2.645954 1.301929 0.000000 5 N 4.727275 3.829424 2.303011 1.352769 0.000000 6 C 6.063299 5.054016 3.602950 2.423862 1.441294 7 C 7.169228 6.318394 4.805576 3.764155 2.561161 8 O 8.301703 7.373326 5.882548 4.752559 3.604929 9 O 2.436274 1.506705 2.513864 3.203516 4.480852 10 O 2.424285 1.506430 2.471548 3.240772 4.423999 11 N 4.457688 3.080519 2.282001 1.331479 2.319285 12 C 4.770845 4.237491 2.747012 2.395613 1.433476 13 O 7.158678 6.530616 5.015150 4.216934 2.991348 14 H 6.178457 5.098766 3.794081 2.611923 2.087756 15 H 6.530928 5.398314 4.044344 2.792110 2.050461 16 H 2.829698 2.126104 3.361307 4.045995 5.354253 17 H 2.759350 2.128157 3.338693 4.117410 5.331465 18 H 4.206576 2.755042 2.488991 2.000918 3.197513 19 H 5.418342 4.047813 3.161938 2.011118 2.524501 20 H 4.161332 3.932893 2.576774 2.702576 2.103896 21 H 4.800246 4.267715 2.948129 2.722239 2.078841 22 H 5.783992 5.312380 3.809731 3.346189 2.138259 23 H 7.998837 7.425717 5.910735 5.134603 3.889385 6 7 8 9 10 6 C 0.000000 7 C 1.470854 0.000000 8 O 2.340193 1.228949 0.000000 9 O 5.438475 6.733813 7.752539 0.000000 10 O 5.591451 6.947506 7.873252 2.438836 0.000000 11 N 2.763146 4.222515 5.000410 3.163452 3.370069 12 C 2.497712 3.033507 4.063028 5.222205 4.798487 13 O 2.380601 1.268430 2.157361 6.984280 7.355825 14 H 1.097861 2.014563 2.760361 5.171861 5.755096 15 H 1.097098 2.078295 2.442527 5.811502 5.651586 16 H 6.281451 7.606174 8.594282 0.919648 2.660255 17 H 6.466922 7.842334 8.752877 2.719889 0.919332 18 H 3.723018 5.175259 5.945349 2.562217 2.903179 19 H 2.436016 3.850567 4.439288 4.048987 4.251727 20 H 3.299170 3.773171 4.899878 4.965761 4.723139 21 H 3.138168 3.785503 4.644401 5.435897 4.498212 22 H 2.652456 2.622001 3.544197 6.249612 5.881690 23 H 3.215559 1.890288 2.328538 7.883778 8.256900 11 12 13 14 15 11 N 0.000000 12 C 3.579741 0.000000 13 O 4.927612 3.085757 0.000000 14 H 2.610949 3.350346 2.788707 0.000000 15 H 2.796547 3.025615 3.225098 1.755530 0.000000 16 H 3.850714 6.094540 7.890458 5.981297 6.586163 17 H 4.109250 5.711598 8.260415 6.577898 6.492522 18 H 0.966323 4.359514 5.843076 3.476753 3.724567 19 H 0.967433 3.884169 4.740494 2.179547 2.239910 20 H 4.018729 1.093528 3.515072 3.955659 3.985569 21 H 3.794868 1.094749 4.017222 4.065450 3.326597 22 H 4.429382 1.090056 2.484989 3.596175 3.192722 23 H 5.831070 3.844374 0.921231 3.591017 3.949975 16 17 18 19 20 16 H 0.000000 17 H 2.623553 0.000000 18 H 3.100157 3.498757 0.000000 19 H 4.692828 4.962518 1.661866 0.000000 20 H 5.839491 5.602372 4.668328 4.502223 0.000000 21 H 6.238121 5.381894 4.489624 4.129295 1.771260 22 H 7.136486 6.794166 5.283056 4.561243 1.738972 23 H 8.791295 9.164433 6.751299 5.597189 4.233994 21 22 23 21 H 0.000000 22 H 1.741010 0.000000 23 H 4.723537 3.076461 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.321201 1.466244 -0.414501 2 15 0 2.639911 0.202570 -0.124356 3 7 0 1.103851 0.409559 -0.002189 4 6 0 0.069686 -0.368987 0.137052 5 7 0 -1.167287 0.158201 0.285232 6 6 0 -2.335992 -0.659270 0.077387 7 6 0 -3.670832 -0.101612 -0.188378 8 8 0 -4.671584 -0.685234 0.221739 9 8 0 2.949382 -0.811517 -1.194877 10 8 0 3.134185 -0.340631 1.190922 11 7 0 0.226126 -1.691144 0.153293 12 6 0 -1.288023 1.484053 0.816638 13 8 0 -3.802861 0.947427 -0.889092 14 1 0 -2.181281 -1.319027 -0.786374 15 1 0 -2.427546 -1.315513 0.951794 16 1 0 3.781460 -1.200340 -1.241956 17 1 0 4.014345 -0.583809 1.297471 18 1 0 1.105703 -2.078796 0.054044 19 1 0 -0.530561 -2.284546 0.259247 20 1 0 -0.721176 2.213556 0.231562 21 1 0 -0.913734 1.508773 1.845119 22 1 0 -2.304972 1.873649 0.864079 23 1 0 -4.651357 1.275765 -1.033714 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9763456 0.2961211 0.2811414 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1003.5167949937 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.16332027 A.U. after 13 cycles Convg = 0.8987D-08 -V/T = 2.0056 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.117905023 RMS 0.025241441 Step number 2 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01278 0.01379 0.01402 0.01639 0.02043 Eigenvalues --- 0.02442 0.02801 0.03006 0.03006 0.03103 Eigenvalues --- 0.04019 0.04337 0.04553 0.05501 0.05508 Eigenvalues --- 0.06625 0.07119 0.07553 0.11751 0.13396 Eigenvalues --- 0.14243 0.14682 0.15498 0.15820 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16104 0.22162 0.22325 0.22506 0.24769 Eigenvalues --- 0.24806 0.24864 0.24990 0.24999 0.24999 Eigenvalues --- 0.26033 0.34166 0.34221 0.34422 0.34494 Eigenvalues --- 0.34871 0.37755 0.40843 0.42166 0.56427 Eigenvalues --- 0.61280 0.62365 0.67376 0.68813 0.72160 Eigenvalues --- 0.76484 0.76874 0.78784 0.84574 0.94764 Eigenvalues --- 0.95629 0.99648 1.012551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 2.14831 -1.14831 Cosine: 0.998 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.525 Iteration 1 RMS(Cart)= 0.08892202 RMS(Int)= 0.00288631 Iteration 2 RMS(Cart)= 0.00676984 RMS(Int)= 0.00068817 Iteration 3 RMS(Cart)= 0.00001552 RMS(Int)= 0.00068809 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00068809 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76780 0.03607 0.02812 -0.00759 0.02053 2.78833 R2 2.93805 0.06106 0.04667 0.00159 0.04826 2.98632 R3 2.84726 0.11791 0.07354 0.00741 0.08095 2.92821 R4 2.84674 0.11705 0.07384 0.00573 0.07957 2.92631 R5 2.46029 0.00389 0.00980 -0.01380 -0.00400 2.45629 R6 2.55636 0.01501 0.01080 0.00508 0.01588 2.57225 R7 2.51613 0.04104 0.03516 -0.00446 0.03070 2.54683 R8 2.72365 0.01347 0.01145 0.00485 0.01630 2.73995 R9 2.70888 0.01741 0.01320 0.01004 0.02324 2.73211 R10 2.77951 0.02586 0.01962 0.01880 0.03842 2.81793 R11 2.07466 0.00311 0.00302 0.00062 0.00364 2.07830 R12 2.07322 0.00172 0.00162 0.00050 0.00212 2.07534 R13 2.32238 -0.00683 0.00563 -0.01818 -0.01254 2.30983 R14 2.39699 0.07218 0.05060 -0.00237 0.04824 2.44522 R15 1.73788 0.05324 0.04447 -0.00829 0.03618 1.77406 R16 1.73728 0.05368 0.04498 -0.00875 0.03623 1.77352 R17 1.82609 0.04196 0.03579 -0.00143 0.03436 1.86045 R18 1.82818 0.04236 0.03785 -0.00532 0.03253 1.86071 R19 2.06647 -0.00031 0.00014 -0.00146 -0.00132 2.06515 R20 2.06878 0.00241 0.00223 0.00080 0.00303 2.07181 R21 2.05991 0.00025 0.00064 -0.00119 -0.00055 2.05935 R22 1.74087 0.05550 0.04520 -0.00624 0.03896 1.77983 A1 1.93935 0.01509 0.01276 0.03826 0.05156 1.99091 A2 1.92240 0.00814 0.00545 0.03201 0.03824 1.96064 A3 1.90863 0.01100 0.00867 0.03726 0.04618 1.95482 A4 1.92662 -0.01852 -0.01522 -0.04453 -0.06204 1.86458 A5 1.87923 -0.00816 -0.00576 -0.03151 -0.04031 1.83892 A6 1.88627 -0.00828 -0.00603 -0.03417 -0.04307 1.84320 A7 2.36538 -0.00392 0.00499 -0.03774 -0.03275 2.33263 A8 2.10019 -0.01099 -0.01218 -0.00061 -0.01280 2.08739 A9 2.09645 0.02543 0.02739 0.00471 0.03210 2.12855 A10 2.08642 -0.01444 -0.01520 -0.00400 -0.01921 2.06721 A11 2.09975 -0.00038 -0.00055 0.00066 0.00011 2.09986 A12 2.06926 -0.00478 -0.00322 -0.00851 -0.01174 2.05752 A13 2.10570 0.00520 0.00381 0.00839 0.01220 2.11790 A14 2.14946 -0.01964 -0.01613 -0.03150 -0.04776 2.10169 A15 1.91775 -0.00069 -0.00032 -0.01623 -0.01714 1.90061 A16 1.86711 0.01803 0.01515 0.04817 0.06337 1.93048 A17 1.78603 0.00984 0.00796 0.00775 0.01492 1.80095 A18 1.87032 -0.00417 -0.00364 -0.01458 -0.01750 1.85282 A19 1.85393 -0.00256 -0.00245 0.00913 0.00666 1.86058 A20 2.09285 -0.00103 -0.00680 0.02207 0.01493 2.10779 A21 2.10347 -0.02779 -0.02305 -0.03345 -0.05686 2.04662 A22 2.08558 0.02871 0.02976 0.00922 0.03859 2.12417 A23 2.10223 -0.00264 0.00412 -0.04235 -0.03823 2.06401 A24 2.10680 -0.00443 0.00279 -0.04732 -0.04453 2.06227 A25 2.09908 -0.00482 -0.00276 -0.01811 -0.02093 2.07815 A26 2.11592 0.00711 0.00560 0.01794 0.02348 2.13939 A27 2.06818 -0.00230 -0.00284 0.00007 -0.00282 2.06536 A28 1.95521 -0.00249 -0.00128 -0.01213 -0.01372 1.94150 A29 1.91810 0.00534 0.00532 0.00947 0.01493 1.93303 A30 2.01007 -0.01660 -0.01318 -0.04170 -0.05509 1.95499 A31 1.88637 -0.00105 -0.00155 0.00227 0.00076 1.88713 A32 1.84258 0.00920 0.00678 0.02198 0.02814 1.87073 A33 1.84420 0.00672 0.00465 0.02415 0.02902 1.87322 A34 2.06844 -0.02932 -0.01976 -0.09315 -0.11291 1.95554 D1 3.03090 -0.00475 -0.00421 -0.02358 -0.02810 3.00280 D2 0.89276 -0.01261 -0.00955 -0.05967 -0.06728 0.82548 D3 -1.16256 0.01244 0.01019 0.02469 0.03326 -1.12931 D4 1.26875 -0.00234 -0.00208 -0.02072 -0.02269 1.24607 D5 -2.86639 0.00971 0.00756 0.01925 0.02493 -2.84146 D6 -0.81540 -0.01540 -0.01214 -0.06386 -0.07423 -0.88962 D7 -1.10623 0.00587 0.00554 0.02733 0.03295 -1.07327 D8 3.06785 -0.01386 -0.01141 -0.02167 -0.03186 3.03599 D9 0.98660 0.01716 0.01358 0.06727 0.07954 1.06614 D10 3.08009 -0.00292 -0.00224 -0.04748 -0.04967 3.03042 D11 -0.04499 -0.00312 -0.00232 -0.05479 -0.05717 -0.10215 D12 2.84677 0.00384 0.00310 0.08311 0.08629 2.93306 D13 -0.43347 0.00459 0.00374 0.08812 0.09190 -0.34157 D14 -0.31125 0.00442 0.00359 0.09047 0.09401 -0.21724 D15 2.69170 0.00516 0.00423 0.09547 0.09962 2.79133 D16 -0.00954 -0.00255 -0.00192 -0.04417 -0.04605 -0.05560 D17 3.13744 -0.00134 -0.00094 -0.02441 -0.02532 3.11212 D18 -3.13475 -0.00278 -0.00203 -0.05145 -0.05352 3.09491 D19 0.01223 -0.00157 -0.00105 -0.03170 -0.03279 -0.02055 D20 -2.80332 0.00070 0.00054 0.07418 0.07404 -2.72928 D21 -0.70028 -0.00160 -0.00139 0.04424 0.04313 -0.65715 D22 1.30506 0.00478 0.00365 0.07282 0.07692 1.38198 D23 0.47983 0.00075 0.00046 0.07044 0.07019 0.55002 D24 2.58288 -0.00155 -0.00147 0.04050 0.03927 2.62215 D25 -1.69497 0.00483 0.00357 0.06908 0.07307 -1.62190 D26 0.98241 0.00074 0.00064 0.00548 0.00586 0.98827 D27 -1.11486 0.00006 -0.00018 0.00412 0.00388 -1.11098 D28 3.08846 -0.00138 -0.00129 -0.00595 -0.00690 3.08156 D29 -2.29832 0.00102 0.00092 0.00986 0.01051 -2.28780 D30 1.88760 0.00034 0.00011 0.00850 0.00853 1.89613 D31 -0.19226 -0.00109 -0.00101 -0.00157 -0.00225 -0.19451 D32 -2.56616 -0.00477 -0.00397 -0.04451 -0.04860 -2.61476 D33 0.63000 -0.00330 -0.00298 0.00146 -0.00185 0.62814 D34 1.55358 0.00081 0.00036 -0.00710 -0.00667 1.54691 D35 -1.53345 0.00228 0.00135 0.03888 0.04008 -1.49338 D36 -0.39278 0.00101 0.00102 -0.01523 -0.01383 -0.40661 D37 2.80337 0.00249 0.00201 0.03075 0.03292 2.83629 D38 -3.13489 -0.00252 -0.00206 -0.03875 -0.04111 3.10718 D39 0.06104 -0.00014 -0.00005 0.00662 0.00687 0.06791 Item Value Threshold Converged? Maximum Force 0.117905 0.002500 NO RMS Force 0.025241 0.001667 NO Maximum Displacement 0.363640 0.010000 NO RMS Displacement 0.090912 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.475520 0.000000 3 N 2.564476 1.580291 0.000000 4 C 3.832927 2.649996 1.299810 0.000000 5 N 4.817886 3.844440 2.300015 1.361175 0.000000 6 C 6.168361 5.082382 3.618319 2.438711 1.449920 7 C 7.259604 6.331782 4.794990 3.763850 2.552503 8 O 8.402782 7.409201 5.894001 4.784671 3.614198 9 O 2.513181 1.549542 2.513279 3.123270 4.430940 10 O 2.507430 1.548536 2.488348 3.202035 4.376079 11 N 4.510870 3.106129 2.315222 1.347726 2.327361 12 C 4.843278 4.228671 2.714390 2.404992 1.445772 13 O 7.151162 6.439368 4.899118 4.115789 2.915515 14 H 6.281893 5.124951 3.808899 2.596741 2.084391 15 H 6.671698 5.481364 4.118177 2.889987 2.104587 16 H 2.890195 2.158677 3.372221 3.976048 5.311578 17 H 2.819386 2.156493 3.364947 4.086793 5.297555 18 H 4.224601 2.772211 2.526259 2.018650 3.217601 19 H 5.491998 4.089290 3.212107 2.053042 2.552828 20 H 4.268769 3.945615 2.552837 2.697920 2.104588 21 H 4.802543 4.210400 2.884655 2.740312 2.101341 22 H 5.877831 5.307649 3.776640 3.331574 2.111610 23 H 8.023374 7.361309 5.821124 5.055342 3.832941 6 7 8 9 10 6 C 0.000000 7 C 1.491183 0.000000 8 O 2.362727 1.222312 0.000000 9 O 5.390737 6.677751 7.716904 0.000000 10 O 5.519624 6.885625 7.830811 2.467834 0.000000 11 N 2.748400 4.207005 5.035658 3.035043 3.355824 12 C 2.524583 3.035619 4.070241 5.181051 4.760955 13 O 2.380263 1.293956 2.197920 6.822127 7.228001 14 H 1.099787 2.044851 2.792901 5.109352 5.669388 15 H 1.098220 2.083564 2.459112 5.822178 5.620295 16 H 6.232918 7.556730 8.563511 0.938794 2.676970 17 H 6.402848 7.791766 8.721342 2.741875 0.938505 18 H 3.725671 5.170702 5.997637 2.369962 2.928960 19 H 2.420700 3.845025 4.488617 3.935247 4.231093 20 H 3.311718 3.738060 4.865109 4.947747 4.749201 21 H 3.177501 3.823338 4.703699 5.365283 4.418682 22 H 2.627429 2.574758 3.485969 6.203362 5.835777 23 H 3.203663 1.864459 2.296838 7.744000 8.156007 11 12 13 14 15 11 N 0.000000 12 C 3.613963 0.000000 13 O 4.806248 3.041138 0.000000 14 H 2.513556 3.373769 2.780350 0.000000 15 H 2.912317 3.067843 3.234184 1.762350 0.000000 16 H 3.724330 6.064905 7.742429 5.915229 6.589681 17 H 4.087259 5.695382 8.144580 6.492636 6.467657 18 H 0.984506 4.403353 5.715049 3.394755 3.862908 19 H 0.984647 3.945715 4.645131 2.043709 2.372768 20 H 4.026371 1.092831 3.400238 3.964700 4.022706 21 H 3.872219 1.096353 4.015971 4.091894 3.395536 22 H 4.423643 1.089763 2.457119 3.580571 3.153261 23 H 5.721665 3.824047 0.941847 3.570517 3.934205 16 17 18 19 20 16 H 0.000000 17 H 2.621147 0.000000 18 H 2.908300 3.501727 0.000000 19 H 4.569236 4.931181 1.690864 0.000000 20 H 5.842067 5.650505 4.680012 4.530839 0.000000 21 H 6.173294 5.326186 4.580231 4.246548 1.772484 22 H 7.101928 6.770780 5.293139 4.572101 1.756585 23 H 8.665271 9.076015 6.635258 5.503237 4.150264 21 22 23 21 H 0.000000 22 H 1.761038 0.000000 23 H 4.748823 3.068820 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.411876 1.454869 -0.430253 2 15 0 2.648935 0.232056 -0.114328 3 7 0 1.087259 0.453688 -0.017543 4 6 0 0.072811 -0.349927 0.103304 5 7 0 -1.173391 0.164129 0.291786 6 6 0 -2.341666 -0.686084 0.171206 7 6 0 -3.674182 -0.097435 -0.147420 8 8 0 -4.701717 -0.618426 0.260974 9 8 0 2.878970 -0.891323 -1.156528 10 8 0 3.062605 -0.373763 1.249426 11 7 0 0.214550 -1.689418 0.058129 12 6 0 -1.278518 1.522651 0.775131 13 8 0 -3.698588 0.908383 -0.961088 14 1 0 -2.179737 -1.399563 -0.649926 15 1 0 -2.481169 -1.282844 1.082526 16 1 0 3.712304 -1.323488 -1.167615 17 1 0 3.950444 -0.658467 1.356558 18 1 0 1.105164 -2.070533 -0.117398 19 1 0 -0.543745 -2.306968 0.172808 20 1 0 -0.752139 2.218736 0.117355 21 1 0 -0.848996 1.611868 1.779891 22 1 0 -2.314304 1.856187 0.834145 23 1 0 -4.576619 1.202286 -1.133594 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9382790 0.2977993 0.2825975 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 998.1320462329 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.21134655 A.U. after 14 cycles Convg = 0.4568D-08 -V/T = 2.0063 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.076026386 RMS 0.014896985 Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01256 0.01379 0.01402 0.01632 0.02100 Eigenvalues --- 0.02422 0.02807 0.02954 0.03008 0.03076 Eigenvalues --- 0.04017 0.04520 0.04597 0.05413 0.05504 Eigenvalues --- 0.06658 0.07500 0.07581 0.11395 0.14079 Eigenvalues --- 0.14202 0.14877 0.15363 0.15471 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16012 Eigenvalues --- 0.16638 0.22007 0.22078 0.22128 0.24355 Eigenvalues --- 0.24830 0.24870 0.24960 0.25000 0.25070 Eigenvalues --- 0.26619 0.34166 0.34235 0.34419 0.34502 Eigenvalues --- 0.34870 0.37458 0.40995 0.42041 0.56029 Eigenvalues --- 0.60976 0.62240 0.64298 0.67803 0.70124 Eigenvalues --- 0.74032 0.76642 0.76908 0.83326 0.94723 Eigenvalues --- 0.95334 0.99676 1.026361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.717 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.28301 -1.28301 Cosine: 0.717 > 0.500 Length: 1.393 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.702 Iteration 1 RMS(Cart)= 0.14731650 RMS(Int)= 0.00657452 Iteration 2 RMS(Cart)= 0.01348427 RMS(Int)= 0.00087633 Iteration 3 RMS(Cart)= 0.00006241 RMS(Int)= 0.00087542 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00087542 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78833 0.01197 0.01848 -0.00923 0.00926 2.79758 R2 2.98632 0.03530 0.04345 0.01071 0.05415 3.04047 R3 2.92821 0.07603 0.07287 0.03034 0.10321 3.03142 R4 2.92631 0.07164 0.07163 0.02383 0.09546 3.02177 R5 2.45629 0.00267 -0.00361 0.00072 -0.00288 2.45340 R6 2.57225 0.00978 0.01430 0.00645 0.02075 2.59299 R7 2.54683 0.02155 0.02764 0.00188 0.02952 2.57635 R8 2.73995 0.00423 0.01467 -0.01053 0.00415 2.74410 R9 2.73211 0.01049 0.02092 0.00640 0.02731 2.75943 R10 2.81793 0.01568 0.03458 0.01086 0.04545 2.86337 R11 2.07830 0.00035 0.00328 -0.00600 -0.00272 2.07557 R12 2.07534 0.00081 0.00191 -0.00039 0.00152 2.07686 R13 2.30983 -0.00683 -0.01129 -0.00689 -0.01818 2.29165 R14 2.44522 0.04589 0.04342 0.01798 0.06140 2.50663 R15 1.77406 0.03098 0.03257 0.00889 0.04146 1.81552 R16 1.77352 0.03124 0.03262 0.00893 0.04154 1.81506 R17 1.86045 0.02283 0.03093 0.00404 0.03497 1.89542 R18 1.86071 0.02162 0.02928 0.00007 0.02935 1.89007 R19 2.06515 -0.00057 -0.00119 -0.00204 -0.00323 2.06192 R20 2.07181 0.00035 0.00273 -0.00418 -0.00145 2.07035 R21 2.05935 0.00001 -0.00050 -0.00067 -0.00117 2.05819 R22 1.77983 0.03338 0.03507 0.01171 0.04678 1.82661 A1 1.99091 0.00718 0.04642 -0.00759 0.03934 2.03024 A2 1.96064 0.00283 0.03442 -0.01544 0.01985 1.98049 A3 1.95482 0.00393 0.04158 -0.01996 0.02191 1.97673 A4 1.86458 -0.00775 -0.05585 0.02377 -0.03476 1.82982 A5 1.83892 -0.00345 -0.03629 0.01559 -0.02417 1.81474 A6 1.84320 -0.00433 -0.03877 0.00805 -0.03388 1.80932 A7 2.33263 -0.00502 -0.02948 -0.02317 -0.05266 2.27998 A8 2.08739 -0.00712 -0.01152 -0.00778 -0.01935 2.06805 A9 2.12855 0.01260 0.02889 -0.00637 0.02248 2.15103 A10 2.06721 -0.00547 -0.01730 0.01422 -0.00312 2.06409 A11 2.09986 0.00238 0.00010 0.01593 0.01596 2.11582 A12 2.05752 -0.00332 -0.01057 -0.00674 -0.01734 2.04017 A13 2.11790 0.00094 0.01098 -0.01174 -0.00080 2.11710 A14 2.10169 -0.01052 -0.04300 -0.00412 -0.04744 2.05426 A15 1.90061 0.00071 -0.01543 0.01068 -0.00608 1.89453 A16 1.93048 0.00740 0.05705 -0.02290 0.03432 1.96480 A17 1.80095 0.00370 0.01343 -0.01528 -0.00328 1.79767 A18 1.85282 0.00014 -0.01575 0.02442 0.00967 1.86249 A19 1.86058 -0.00096 0.00599 0.00979 0.01563 1.87621 A20 2.10779 0.00055 0.01344 0.01335 0.02518 2.13297 A21 2.04662 -0.01348 -0.05119 0.00943 -0.04337 2.00325 A22 2.12417 0.01296 0.03474 -0.01036 0.02277 2.14694 A23 2.06401 -0.00299 -0.03441 -0.02118 -0.05559 2.00842 A24 2.06227 -0.00387 -0.04008 -0.02078 -0.06086 2.00141 A25 2.07815 -0.00338 -0.01884 -0.00990 -0.02907 2.04908 A26 2.13939 0.00418 0.02114 0.00510 0.02591 2.16531 A27 2.06536 -0.00083 -0.00254 0.00423 0.00136 2.06672 A28 1.94150 -0.00182 -0.01235 -0.00524 -0.01804 1.92345 A29 1.93303 0.00156 0.01344 -0.01524 -0.00175 1.93128 A30 1.95499 -0.00754 -0.04959 0.01276 -0.03719 1.91780 A31 1.88713 -0.00006 0.00068 0.00130 0.00194 1.88906 A32 1.87073 0.00469 0.02533 0.00522 0.02971 1.90044 A33 1.87322 0.00364 0.02613 0.00173 0.02799 1.90121 A34 1.95554 -0.01350 -0.10164 0.01343 -0.08821 1.86733 D1 3.00280 -0.00352 -0.02530 -0.04024 -0.06587 2.93693 D2 0.82548 -0.00620 -0.06057 -0.03312 -0.09146 0.73402 D3 -1.12931 0.00343 0.02994 -0.05895 -0.03091 -1.16022 D4 1.24607 -0.00348 -0.02042 -0.05209 -0.07246 1.17360 D5 -2.84146 0.00193 0.02244 -0.05485 -0.03467 -2.87613 D6 -0.88962 -0.00712 -0.06682 -0.02371 -0.08831 -0.97794 D7 -1.07327 0.00511 0.02967 0.04871 0.07853 -0.99475 D8 3.03599 -0.00385 -0.02868 0.05974 0.03265 3.06865 D9 1.06614 0.00806 0.07161 0.02326 0.09312 1.15926 D10 3.03042 -0.00309 -0.04471 -0.08250 -0.12715 2.90327 D11 -0.10215 -0.00341 -0.05146 -0.09220 -0.14372 -0.24588 D12 2.93306 0.00236 0.07768 0.02082 0.09869 3.03175 D13 -0.34157 0.00236 0.08273 -0.00147 0.08140 -0.26017 D14 -0.21724 0.00276 0.08463 0.03008 0.11456 -0.10267 D15 2.79133 0.00277 0.08968 0.00778 0.09727 2.88860 D16 -0.05560 -0.00250 -0.04146 -0.06368 -0.10500 -0.16060 D17 3.11212 -0.00139 -0.02279 -0.03797 -0.06065 3.05147 D18 3.09491 -0.00281 -0.04818 -0.07316 -0.12145 2.97346 D19 -0.02055 -0.00170 -0.02952 -0.04745 -0.07710 -0.09765 D20 -2.72928 0.00114 0.06665 0.06677 0.13245 -2.59683 D21 -0.65715 -0.00071 0.03882 0.05221 0.09132 -0.56583 D22 1.38198 0.00279 0.06925 0.05729 0.12704 1.50902 D23 0.55002 0.00145 0.06319 0.08936 0.15170 0.70172 D24 2.62215 -0.00039 0.03535 0.07480 0.11057 2.73272 D25 -1.62190 0.00311 0.06578 0.07988 0.14629 -1.47561 D26 0.98827 0.00013 0.00528 0.02169 0.02656 1.01483 D27 -1.11098 0.00037 0.00349 0.03376 0.03709 -1.07389 D28 3.08156 -0.00027 -0.00621 0.03344 0.02754 3.10910 D29 -2.28780 0.00025 0.00947 0.00137 0.01060 -2.27720 D30 1.89613 0.00049 0.00768 0.01344 0.02113 1.91726 D31 -0.19451 -0.00016 -0.00203 0.01312 0.01158 -0.18294 D32 -2.61476 -0.00090 -0.04375 0.10671 0.06306 -2.55169 D33 0.62814 -0.00200 -0.00167 -0.02871 -0.03047 0.59767 D34 1.54691 0.00176 -0.00600 0.10792 0.10177 1.64868 D35 -1.49338 0.00067 0.03608 -0.02749 0.00823 -1.48515 D36 -0.40661 0.00126 -0.01245 0.09431 0.08221 -0.32440 D37 2.83629 0.00017 0.02963 -0.04110 -0.01132 2.82496 D38 3.10718 -0.00079 -0.03701 0.05860 0.02130 3.12848 D39 0.06791 -0.00111 0.00619 -0.07966 -0.07318 -0.00527 Item Value Threshold Converged? Maximum Force 0.076026 0.002500 NO RMS Force 0.014897 0.001667 NO Maximum Displacement 0.688800 0.010000 NO RMS Displacement 0.149417 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.480418 0.000000 3 N 2.625429 1.608947 0.000000 4 C 3.869004 2.644776 1.298284 0.000000 5 N 4.896280 3.848453 2.295186 1.372154 0.000000 6 C 6.254805 5.100151 3.632030 2.461185 1.452114 7 C 7.326256 6.329451 4.768474 3.754149 2.539715 8 O 8.464715 7.420395 5.878253 4.810104 3.597886 9 O 2.580093 1.604160 2.546409 3.052270 4.406603 10 O 2.572579 1.599050 2.527551 3.198013 4.310356 11 N 4.512949 3.108017 2.342000 1.363347 2.348020 12 C 4.915539 4.201546 2.675606 2.414061 1.460225 13 O 7.120615 6.335575 4.758909 3.991785 2.843376 14 H 6.379490 5.160275 3.835653 2.590922 2.080800 15 H 6.771566 5.527949 4.174693 2.990627 2.131152 16 H 2.907252 2.191480 3.414820 3.934401 5.302366 17 H 2.828145 2.182137 3.409265 4.098582 5.255269 18 H 4.172379 2.773346 2.549127 2.030640 3.240354 19 H 5.510986 4.096877 3.256118 2.094418 2.603043 20 H 4.404739 3.974037 2.533468 2.695181 2.103192 21 H 4.767295 4.075385 2.780195 2.727668 2.112144 22 H 5.973530 5.287200 3.742131 3.325796 2.097668 23 H 8.016035 7.280830 5.701863 4.955670 3.776121 6 7 8 9 10 6 C 0.000000 7 C 1.515233 0.000000 8 O 2.392786 1.212691 0.000000 9 O 5.371055 6.651982 7.724049 0.000000 10 O 5.442424 6.810705 7.762200 2.518416 0.000000 11 N 2.773697 4.197763 5.114965 2.854916 3.437284 12 C 2.538530 3.049187 4.017302 5.171383 4.640667 13 O 2.395843 1.326450 2.232214 6.707144 7.082632 14 H 1.098346 2.061792 2.858451 5.096498 5.612317 15 H 1.099025 2.112242 2.500451 5.829770 5.558211 16 H 6.231782 7.555542 8.599462 0.960732 2.714480 17 H 6.351497 7.743528 8.685029 2.786154 0.960489 18 H 3.762716 5.152572 6.086306 2.080147 3.150728 19 H 2.469587 3.874273 4.624981 3.759854 4.273410 20 H 3.309577 3.685260 4.749732 5.010736 4.716883 21 H 3.196871 3.890931 4.718090 5.246465 4.179512 22 H 2.602252 2.576906 3.368526 6.202496 5.690314 23 H 3.213363 1.855556 2.271458 7.658652 8.029554 11 12 13 14 15 11 N 0.000000 12 C 3.652255 0.000000 13 O 4.655403 3.042777 0.000000 14 H 2.438689 3.402878 2.783753 0.000000 15 H 3.099074 3.045780 3.265950 1.772045 0.000000 16 H 3.600080 6.054859 7.654310 5.927893 6.611695 17 H 4.179124 5.594636 8.021074 6.460680 6.433291 18 H 1.003011 4.439603 5.517119 3.332300 4.085803 19 H 1.000181 4.021047 4.550625 1.937871 2.612679 20 H 4.030609 1.091123 3.292007 3.991611 4.001084 21 H 3.922756 1.095584 4.071768 4.097235 3.390577 22 H 4.436074 1.089145 2.553655 3.590355 3.042214 23 H 5.594870 3.827044 0.966601 3.578578 3.950110 16 17 18 19 20 16 H 0.000000 17 H 2.641184 0.000000 18 H 2.717234 3.726647 0.000000 19 H 4.431458 4.986570 1.720792 0.000000 20 H 5.908731 5.634409 4.666599 4.566612 0.000000 21 H 6.040146 5.103373 4.640865 4.343292 1.771720 22 H 7.099426 6.644788 5.308102 4.616322 1.773741 23 H 8.607310 8.972244 6.459997 5.428208 4.045699 21 22 23 21 H 0.000000 22 H 1.777867 0.000000 23 H 4.818072 3.149139 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.481979 -1.384319 -0.568375 2 15 0 -2.644335 -0.251953 -0.112595 3 7 0 -1.054133 -0.496820 -0.109262 4 6 0 -0.070441 0.338139 0.034733 5 7 0 1.182939 -0.163196 0.280715 6 6 0 2.346874 0.704294 0.317485 7 6 0 3.674095 0.121244 -0.123500 8 8 0 4.725879 0.455394 0.379205 9 8 0 -2.852451 1.084523 -0.975061 10 8 0 -2.967118 0.210006 1.383856 11 7 0 -0.218734 1.690439 -0.054763 12 6 0 1.265862 -1.561791 0.692189 13 8 0 3.591951 -0.769995 -1.102486 14 1 0 2.191090 1.528246 -0.391880 15 1 0 2.510763 1.148603 1.309244 16 1 0 -3.716059 1.495999 -0.886322 17 1 0 -3.881531 0.460421 1.537735 18 1 0 -1.102041 2.037508 -0.379328 19 1 0 0.513204 2.347491 0.126654 20 1 0 0.816376 -2.204972 -0.065986 21 1 0 0.731878 -1.719316 1.635775 22 1 0 2.308447 -1.847866 0.824159 23 1 0 4.493796 -1.055967 -1.300510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9028509 0.2992797 0.2854139 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 992.8091118458 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.23818852 A.U. after 16 cycles Convg = 0.5289D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.036141726 RMS 0.005873427 Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01212 0.01377 0.01400 0.01638 0.02156 Eigenvalues --- 0.02462 0.02810 0.02923 0.03026 0.03073 Eigenvalues --- 0.04016 0.04443 0.04869 0.05181 0.05504 Eigenvalues --- 0.06739 0.07720 0.07776 0.11002 0.13861 Eigenvalues --- 0.13994 0.14671 0.15321 0.15787 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16012 0.16035 Eigenvalues --- 0.17256 0.21644 0.21843 0.21985 0.24079 Eigenvalues --- 0.24781 0.24951 0.25000 0.25041 0.25259 Eigenvalues --- 0.26648 0.34168 0.34229 0.34420 0.34499 Eigenvalues --- 0.34874 0.37495 0.40986 0.42030 0.56016 Eigenvalues --- 0.59725 0.62145 0.62992 0.67947 0.69547 Eigenvalues --- 0.73695 0.76605 0.76901 0.83334 0.94621 Eigenvalues --- 0.95247 0.99758 1.032531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.915 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.56259 -0.56259 Cosine: 0.915 > 0.500 Length: 1.093 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.14567295 RMS(Int)= 0.00763907 Iteration 2 RMS(Cart)= 0.01360946 RMS(Int)= 0.00128214 Iteration 3 RMS(Cart)= 0.00010583 RMS(Int)= 0.00128075 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00128075 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79758 0.00024 0.00521 -0.00433 0.00087 2.79846 R2 3.04047 0.01141 0.03047 0.00624 0.03670 3.07717 R3 3.03142 0.03614 0.05807 0.03057 0.08864 3.12006 R4 3.02177 0.02818 0.05370 0.01943 0.07313 3.09490 R5 2.45340 0.00657 -0.00162 0.01232 0.01069 2.46409 R6 2.59299 0.00180 0.01167 -0.00143 0.01024 2.60323 R7 2.57635 0.00375 0.01661 -0.00422 0.01239 2.58874 R8 2.74410 -0.00135 0.00233 -0.00993 -0.00760 2.73650 R9 2.75943 0.00365 0.01537 0.00397 0.01933 2.77876 R10 2.86337 0.00437 0.02557 0.00209 0.02766 2.89103 R11 2.07557 -0.00030 -0.00153 -0.00223 -0.00376 2.07182 R12 2.07686 -0.00055 0.00086 -0.00358 -0.00272 2.07413 R13 2.29165 -0.00046 -0.01023 0.00060 -0.00963 2.28203 R14 2.50663 0.01752 0.03455 0.01175 0.04629 2.55292 R15 1.81552 0.00900 0.02332 0.00262 0.02594 1.84146 R16 1.81506 0.00885 0.02337 0.00216 0.02554 1.84060 R17 1.89542 0.00742 0.01967 0.00393 0.02360 1.91902 R18 1.89007 0.00486 0.01651 -0.00225 0.01426 1.90433 R19 2.06192 -0.00006 -0.00182 0.00020 -0.00161 2.06031 R20 2.07035 -0.00022 -0.00082 -0.00169 -0.00251 2.06785 R21 2.05819 0.00068 -0.00066 0.00285 0.00220 2.06038 R22 1.82661 0.00912 0.02632 0.00189 0.02821 1.85482 A1 2.03024 0.00232 0.02213 0.00237 0.02456 2.05480 A2 1.98049 -0.00177 0.01117 -0.02103 -0.00973 1.97076 A3 1.97673 0.00094 0.01233 -0.00325 0.00911 1.98584 A4 1.82982 -0.00023 -0.01956 0.01661 -0.00347 1.82634 A5 1.81474 -0.00163 -0.01360 -0.00166 -0.01587 1.79887 A6 1.80932 0.00011 -0.01906 0.01032 -0.00927 1.80005 A7 2.27998 0.00010 -0.02962 0.00397 -0.02565 2.25433 A8 2.06805 -0.00386 -0.01088 -0.01126 -0.02222 2.04583 A9 2.15103 0.00489 0.01265 0.00640 0.01896 2.16999 A10 2.06409 -0.00103 -0.00176 0.00480 0.00297 2.06706 A11 2.11582 0.00407 0.00898 0.02221 0.03103 2.14685 A12 2.04017 0.00030 -0.00976 0.00638 -0.00343 2.03675 A13 2.11710 -0.00439 -0.00045 -0.02993 -0.03042 2.08668 A14 2.05426 -0.00648 -0.02669 -0.02814 -0.05504 1.99922 A15 1.89453 0.00070 -0.00342 0.00910 0.00516 1.89969 A16 1.96480 0.00351 0.01931 0.00509 0.02397 1.98878 A17 1.79767 0.00290 -0.00185 0.02217 0.01988 1.81755 A18 1.86249 0.00034 0.00544 -0.00829 -0.00264 1.85985 A19 1.87621 -0.00072 0.00879 0.00383 0.01228 1.88849 A20 2.13297 0.00123 0.01417 0.00950 0.01657 2.14954 A21 2.00325 -0.00576 -0.02440 -0.01393 -0.04536 1.95788 A22 2.14694 0.00450 0.01281 0.00262 0.00834 2.15528 A23 2.00842 -0.00168 -0.03127 -0.01432 -0.04559 1.96282 A24 2.00141 -0.00256 -0.03424 -0.02074 -0.05498 1.94642 A25 2.04908 -0.00162 -0.01635 -0.00794 -0.02445 2.02463 A26 2.16531 0.00074 0.01458 -0.00275 0.01168 2.17699 A27 2.06672 0.00090 0.00077 0.01233 0.01294 2.07967 A28 1.92345 0.00014 -0.01015 0.00649 -0.00382 1.91963 A29 1.93128 0.00075 -0.00098 0.00213 0.00109 1.93237 A30 1.91780 -0.00236 -0.02092 -0.00432 -0.02541 1.89239 A31 1.88906 -0.00021 0.00109 0.00120 0.00223 1.89129 A32 1.90044 0.00101 0.01671 -0.00168 0.01477 1.91521 A33 1.90121 0.00071 0.01575 -0.00389 0.01180 1.91301 A34 1.86733 -0.00097 -0.04963 0.02309 -0.02654 1.84079 D1 2.93693 -0.00229 -0.03706 -0.03759 -0.07468 2.86225 D2 0.73402 -0.00138 -0.05145 -0.02503 -0.07614 0.65788 D3 -1.16022 -0.00083 -0.01739 -0.04154 -0.05924 -1.21946 D4 1.17360 -0.00301 -0.04077 -0.05602 -0.09676 1.07685 D5 -2.87613 -0.00140 -0.01951 -0.05460 -0.07450 -2.95063 D6 -0.97794 -0.00323 -0.04968 -0.04690 -0.09622 -1.07416 D7 -0.99475 0.00421 0.04418 0.06758 0.11182 -0.88293 D8 3.06865 0.00186 0.01837 0.06788 0.08658 -3.12796 D9 1.15926 0.00264 0.05239 0.04679 0.09878 1.25804 D10 2.90327 -0.00108 -0.07154 -0.01745 -0.08899 2.81428 D11 -0.24588 -0.00136 -0.08086 -0.02777 -0.10862 -0.35450 D12 3.03175 0.00051 0.05552 -0.01933 0.03656 3.06832 D13 -0.26017 -0.00005 0.04579 -0.03193 0.01385 -0.24631 D14 -0.10267 0.00075 0.06445 -0.00954 0.05492 -0.04775 D15 2.88860 0.00019 0.05472 -0.02215 0.03221 2.92081 D16 -0.16060 -0.00060 -0.05907 -0.00088 -0.05978 -0.22038 D17 3.05147 -0.00088 -0.03412 -0.02920 -0.06315 2.98832 D18 2.97346 -0.00089 -0.06833 -0.01124 -0.07973 2.89373 D19 -0.09765 -0.00116 -0.04338 -0.03956 -0.08311 -0.18076 D20 -2.59683 0.00001 0.07451 0.03791 0.11196 -2.48488 D21 -0.56583 0.00019 0.05137 0.05561 0.10690 -0.45893 D22 1.50902 0.00191 0.07147 0.06950 0.14123 1.65025 D23 0.70172 0.00015 0.08534 0.04769 0.13277 0.83449 D24 2.73272 0.00033 0.06221 0.06539 0.12771 2.86044 D25 -1.47561 0.00205 0.08230 0.07929 0.16204 -1.31358 D26 1.01483 0.00027 0.01494 0.02939 0.04401 1.05885 D27 -1.07389 -0.00004 0.02087 0.02237 0.04300 -1.03089 D28 3.10910 0.00012 0.01549 0.02865 0.04399 -3.13009 D29 -2.27720 0.00049 0.00596 0.02157 0.02769 -2.24951 D30 1.91726 0.00017 0.01189 0.01455 0.02668 1.94394 D31 -0.18294 0.00034 0.00651 0.02084 0.02767 -0.15526 D32 -2.55169 -0.00170 0.03548 -0.10524 -0.06973 -2.62142 D33 0.59767 0.00147 -0.01714 0.14968 0.13212 0.72979 D34 1.64868 -0.00108 0.05725 -0.11718 -0.05975 1.58893 D35 -1.48515 0.00209 0.00463 0.13774 0.14210 -1.34305 D36 -0.32440 -0.00165 0.04625 -0.12771 -0.08100 -0.40540 D37 2.82496 0.00152 -0.00637 0.12721 0.12085 2.94581 D38 3.12848 -0.00185 0.01198 -0.12882 -0.11612 3.01236 D39 -0.00527 0.00136 -0.04117 0.12835 0.08646 0.08119 Item Value Threshold Converged? Maximum Force 0.036142 0.002500 NO RMS Force 0.005873 0.001667 NO Maximum Displacement 0.490462 0.010000 NO RMS Displacement 0.145620 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.480879 0.000000 3 N 2.662479 1.628370 0.000000 4 C 3.892754 2.652118 1.303942 0.000000 5 N 4.937300 3.847017 2.289340 1.377573 0.000000 6 C 6.302783 5.118746 3.641559 2.483533 1.448092 7 C 7.307038 6.291559 4.707210 3.721492 2.505626 8 O 8.469106 7.414921 5.846802 4.815106 3.586527 9 O 2.612115 1.651066 2.595533 3.041440 4.414233 10 O 2.613647 1.637751 2.557302 3.228257 4.270404 11 N 4.517516 3.136132 2.364687 1.369904 2.360389 12 C 4.963969 4.176644 2.656455 2.424890 1.470455 13 O 7.012951 6.198469 4.608261 3.849477 2.796582 14 H 6.446499 5.203398 3.866665 2.603396 2.079559 15 H 6.859085 5.595272 4.232172 3.084725 2.142891 16 H 2.875198 2.214722 3.465291 3.956719 5.330817 17 H 2.796033 2.191188 3.434561 4.145895 5.235625 18 H 4.145249 2.818090 2.565063 2.031666 3.248110 19 H 5.518530 4.116620 3.284413 2.113101 2.634269 20 H 4.506596 4.003871 2.543805 2.718557 2.108764 21 H 4.757425 3.978123 2.722205 2.720290 2.120858 22 H 6.036012 5.264040 3.725301 3.324891 2.089140 23 H 7.909222 7.151526 5.561682 4.830849 3.748256 6 7 8 9 10 6 C 0.000000 7 C 1.529868 0.000000 8 O 2.412425 1.207596 0.000000 9 O 5.397484 6.646019 7.742777 0.000000 10 O 5.423114 6.754892 7.752378 2.576286 0.000000 11 N 2.819250 4.188910 5.161333 2.792362 3.571876 12 C 2.521913 3.012068 3.981803 5.186856 4.520877 13 O 2.392891 1.350946 2.254697 6.568935 6.960438 14 H 1.096358 2.088508 2.869477 5.140536 5.621023 15 H 1.097584 2.121902 2.537787 5.905182 5.584685 16 H 6.293807 7.584767 8.661833 0.974460 2.779332 17 H 6.365581 7.716669 8.710200 2.850956 0.974002 18 H 3.812504 5.124905 6.121455 1.991765 3.401351 19 H 2.543327 3.922485 4.730913 3.684328 4.367292 20 H 3.285970 3.577362 4.628777 5.107478 4.661028 21 H 3.191998 3.903428 4.759526 5.173277 3.967842 22 H 2.545596 2.538941 3.299172 6.219357 5.546108 23 H 3.218227 1.869708 2.281256 7.521880 7.927034 11 12 13 14 15 11 N 0.000000 12 C 3.674766 0.000000 13 O 4.458738 3.132214 0.000000 14 H 2.431174 3.413430 2.723937 0.000000 15 H 3.284763 2.974662 3.284650 1.777212 0.000000 16 H 3.614931 6.065721 7.539745 6.016120 6.729927 17 H 4.346679 5.478332 7.910397 6.510110 6.501132 18 H 1.015501 4.454580 5.256481 3.340450 4.295600 19 H 1.007728 4.060735 4.411178 1.924881 2.840570 20 H 4.053625 1.090269 3.269706 4.021191 3.936039 21 H 3.942450 1.094256 4.195595 4.086385 3.348092 22 H 4.439736 1.090308 2.791572 3.573930 2.868461 23 H 5.409085 3.933970 0.981530 3.517125 3.980548 16 17 18 19 20 16 H 0.000000 17 H 2.712109 0.000000 18 H 2.750815 4.016004 0.000000 19 H 4.427787 5.123384 1.744676 0.000000 20 H 5.992863 5.572706 4.672813 4.605633 0.000000 21 H 5.953468 4.889288 4.659853 4.378238 1.771379 22 H 7.111388 6.504020 5.309057 4.633556 1.783310 23 H 8.493654 8.879266 6.199183 5.299620 4.023951 21 22 23 21 H 0.000000 22 H 1.785189 0.000000 23 H 4.984151 3.407672 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.497921 -1.258970 -0.794446 2 15 0 -2.629416 -0.250874 -0.144490 3 7 0 -1.019643 -0.490482 -0.197490 4 6 0 -0.053352 0.353586 0.035096 5 7 0 1.189765 -0.172155 0.310709 6 6 0 2.368492 0.647407 0.500153 7 6 0 3.654369 0.054981 -0.079544 8 8 0 4.748277 0.269031 0.385039 9 8 0 -2.845163 1.269880 -0.750112 10 8 0 -2.922831 -0.059460 1.455353 11 7 0 -0.190504 1.715933 -0.007748 12 6 0 1.244362 -1.606329 0.630714 13 8 0 3.456382 -0.503882 -1.293434 14 1 0 2.237021 1.588572 -0.046587 15 1 0 2.580173 0.887478 1.550033 16 1 0 -3.752201 1.599319 -0.614740 17 1 0 -3.870418 0.082408 1.630374 18 1 0 -1.047469 2.064160 -0.426785 19 1 0 0.512200 2.373410 0.291331 20 1 0 0.872643 -2.190484 -0.211472 21 1 0 0.626979 -1.831490 1.505664 22 1 0 2.281117 -1.874466 0.835680 23 1 0 4.350700 -0.739536 -1.622162 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8520046 0.3007612 0.2895181 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 988.5558701635 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.24382518 A.U. after 16 cycles Convg = 0.2738D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007939183 RMS 0.002131500 Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.02D-01 RLast= 5.96D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.01118 0.01378 0.01396 0.01659 0.02449 Eigenvalues --- 0.02756 0.02836 0.02973 0.03049 0.03731 Eigenvalues --- 0.04030 0.04231 0.04794 0.05220 0.05505 Eigenvalues --- 0.06809 0.07764 0.07931 0.10561 0.13650 Eigenvalues --- 0.13778 0.14668 0.15410 0.15898 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16034 0.16071 Eigenvalues --- 0.17489 0.21452 0.21777 0.22073 0.23861 Eigenvalues --- 0.24698 0.24767 0.25012 0.25071 0.25236 Eigenvalues --- 0.26564 0.34174 0.34208 0.34422 0.34497 Eigenvalues --- 0.34867 0.37497 0.40943 0.42069 0.55996 Eigenvalues --- 0.57001 0.61649 0.62782 0.68186 0.69388 Eigenvalues --- 0.73465 0.76586 0.76900 0.83492 0.94437 Eigenvalues --- 0.95259 0.99770 1.034731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.849 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.84308 0.15692 Cosine: 0.849 > 0.500 Length: 1.181 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.07835727 RMS(Int)= 0.00277643 Iteration 2 RMS(Cart)= 0.00443620 RMS(Int)= 0.00112822 Iteration 3 RMS(Cart)= 0.00000882 RMS(Int)= 0.00112821 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00112821 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79846 -0.00193 -0.00014 -0.00057 -0.00071 2.79775 R2 3.07717 -0.00351 -0.00576 0.01246 0.00670 3.08387 R3 3.12006 0.00794 -0.01391 0.04651 0.03260 3.15266 R4 3.09490 0.00230 -0.01148 0.03467 0.02319 3.11810 R5 2.46409 0.00234 -0.00168 0.00830 0.00662 2.47071 R6 2.60323 -0.00356 -0.00161 -0.00109 -0.00270 2.60054 R7 2.58874 -0.00467 -0.00194 -0.00025 -0.00219 2.58655 R8 2.73650 -0.00035 0.00119 -0.00364 -0.00244 2.73405 R9 2.77876 -0.00127 -0.00303 0.00615 0.00312 2.78188 R10 2.89103 -0.00102 -0.00434 0.00993 0.00559 2.89662 R11 2.07182 -0.00117 0.00059 -0.00418 -0.00359 2.06822 R12 2.07413 0.00048 0.00043 -0.00014 0.00028 2.07442 R13 2.28203 0.00277 0.00151 -0.00130 0.00021 2.28224 R14 2.55292 -0.00002 -0.00726 0.02050 0.01324 2.56616 R15 1.84146 -0.00341 -0.00407 0.00784 0.00377 1.84524 R16 1.84060 -0.00271 -0.00401 0.00842 0.00442 1.84501 R17 1.91902 -0.00251 -0.00370 0.00751 0.00380 1.92282 R18 1.90433 -0.00245 -0.00224 0.00340 0.00117 1.90550 R19 2.06031 0.00029 0.00025 0.00013 0.00039 2.06070 R20 2.06785 -0.00006 0.00039 -0.00101 -0.00062 2.06722 R21 2.06038 0.00099 -0.00034 0.00359 0.00324 2.06363 R22 1.85482 -0.00437 -0.00443 0.00757 0.00314 1.85797 A1 2.05480 0.00049 -0.00385 0.01351 0.00966 2.06446 A2 1.97076 -0.00191 0.00153 -0.01341 -0.01188 1.95888 A3 1.98584 -0.00083 -0.00143 0.00122 -0.00021 1.98564 A4 1.82634 0.00099 0.00055 0.00201 0.00258 1.82892 A5 1.79887 0.00002 0.00249 -0.00661 -0.00411 1.79476 A6 1.80005 0.00164 0.00145 0.00275 0.00422 1.80427 A7 2.25433 0.00269 0.00402 -0.00052 0.00350 2.25783 A8 2.04583 0.00109 0.00349 -0.00669 -0.00320 2.04262 A9 2.16999 0.00022 -0.00298 0.01089 0.00792 2.17791 A10 2.06706 -0.00131 -0.00047 -0.00437 -0.00483 2.06222 A11 2.14685 0.00083 -0.00487 0.01716 0.01231 2.15916 A12 2.03675 0.00209 0.00054 0.00669 0.00724 2.04398 A13 2.08668 -0.00289 0.00477 -0.02361 -0.01884 2.06784 A14 1.99922 0.00140 0.00864 -0.02113 -0.01249 1.98673 A15 1.89969 0.00108 -0.00081 0.00943 0.00859 1.90828 A16 1.98878 -0.00153 -0.00376 0.00587 0.00215 1.99093 A17 1.81755 -0.00191 -0.00312 -0.00030 -0.00339 1.81416 A18 1.85985 0.00065 0.00041 0.00141 0.00182 1.86167 A19 1.88849 0.00022 -0.00193 0.00526 0.00334 1.89183 A20 2.14954 0.00048 -0.00260 0.02072 0.01186 2.16139 A21 1.95788 0.00100 0.00712 -0.00553 -0.00467 1.95321 A22 2.15528 0.00002 -0.00131 0.02086 0.01329 2.16857 A23 1.96282 0.00044 0.00715 -0.01726 -0.01011 1.95271 A24 1.94642 -0.00059 0.00863 -0.02731 -0.01868 1.92774 A25 2.02463 0.00198 0.00384 0.00087 0.00367 2.02829 A26 2.17699 -0.00178 -0.00183 -0.00307 -0.00594 2.17104 A27 2.07967 -0.00003 -0.00203 0.00710 0.00403 2.08369 A28 1.91963 0.00052 0.00060 0.00232 0.00292 1.92255 A29 1.93237 0.00025 -0.00017 0.00325 0.00308 1.93545 A30 1.89239 0.00087 0.00399 -0.00936 -0.00536 1.88703 A31 1.89129 -0.00011 -0.00035 0.00157 0.00120 1.89249 A32 1.91521 -0.00067 -0.00232 0.00304 0.00074 1.91595 A33 1.91301 -0.00088 -0.00185 -0.00074 -0.00259 1.91042 A34 1.84079 0.00228 0.00416 -0.00090 0.00326 1.84405 D1 2.86225 0.00028 0.01172 -0.02515 -0.01343 2.84881 D2 0.65788 0.00165 0.01195 -0.01855 -0.00661 0.65127 D3 -1.21946 -0.00046 0.00930 -0.01989 -0.01059 -1.23005 D4 1.07685 -0.00233 0.01518 -0.07475 -0.05957 1.01728 D5 -2.95063 -0.00226 0.01169 -0.06505 -0.05336 -3.00399 D6 -1.07416 -0.00134 0.01510 -0.07059 -0.05549 -1.12965 D7 -0.88293 0.00315 -0.01755 0.09274 0.07519 -0.80773 D8 -3.12796 0.00305 -0.01359 0.07972 0.06612 -3.06183 D9 1.25804 0.00144 -0.01550 0.07881 0.06333 1.32137 D10 2.81428 0.00292 0.01396 0.04337 0.05734 2.87162 D11 -0.35450 0.00292 0.01705 0.03536 0.05240 -0.30210 D12 3.06832 -0.00043 -0.00574 -0.00598 -0.01179 3.05653 D13 -0.24631 -0.00056 -0.00217 -0.00677 -0.00889 -0.25520 D14 -0.04775 -0.00045 -0.00862 0.00129 -0.00739 -0.05514 D15 2.92081 -0.00059 -0.00505 0.00049 -0.00449 2.91632 D16 -0.22038 0.00247 0.00938 0.04632 0.05568 -0.16470 D17 2.98832 -0.00047 0.00991 -0.04029 -0.03038 2.95794 D18 2.89373 0.00251 0.01251 0.03820 0.05071 2.94444 D19 -0.18076 -0.00043 0.01304 -0.04841 -0.03535 -0.21611 D20 -2.48488 0.00102 -0.01757 0.07796 0.06044 -2.42444 D21 -0.45893 0.00020 -0.01678 0.07120 0.05441 -0.40452 D22 1.65025 0.00024 -0.02216 0.08861 0.06643 1.71668 D23 0.83449 0.00068 -0.02083 0.07577 0.05498 0.88946 D24 2.86044 -0.00014 -0.02004 0.06901 0.04894 2.90938 D25 -1.31358 -0.00010 -0.02543 0.08642 0.06097 -1.25261 D26 1.05885 0.00020 -0.00691 0.02816 0.02131 1.08015 D27 -1.03089 -0.00016 -0.00675 0.02265 0.01595 -1.01494 D28 -3.13009 0.00022 -0.00690 0.02752 0.02065 -3.10944 D29 -2.24951 0.00043 -0.00435 0.03153 0.02715 -2.22236 D30 1.94394 0.00007 -0.00419 0.02602 0.02178 1.96573 D31 -0.15526 0.00045 -0.00434 0.03088 0.02649 -0.12877 D32 -2.62142 0.00420 0.01094 0.10464 0.11562 -2.50580 D33 0.72979 -0.00337 -0.02073 -0.07943 -0.10010 0.62969 D34 1.58893 0.00338 0.00938 0.10467 0.11400 1.70293 D35 -1.34305 -0.00419 -0.02230 -0.07941 -0.10172 -1.44476 D36 -0.40540 0.00372 0.01271 0.09833 0.11100 -0.29440 D37 2.94581 -0.00386 -0.01896 -0.08575 -0.10472 2.84109 D38 3.01236 0.00418 0.01822 0.09342 0.11165 3.12401 D39 0.08119 -0.00349 -0.01357 -0.09133 -0.10490 -0.02371 Item Value Threshold Converged? Maximum Force 0.007939 0.002500 NO RMS Force 0.002132 0.001667 NO Maximum Displacement 0.294498 0.010000 NO RMS Displacement 0.079383 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.480505 0.000000 3 N 2.672971 1.631914 0.000000 4 C 3.904836 2.660651 1.307445 0.000000 5 N 4.947097 3.858012 2.288832 1.376146 0.000000 6 C 6.315049 5.136566 3.645466 2.489383 1.446798 7 C 7.271917 6.268955 4.679952 3.701911 2.496970 8 O 8.424320 7.397506 5.811006 4.804688 3.560582 9 O 2.616201 1.668315 2.614645 3.060235 4.427998 10 O 2.623669 1.650025 2.565507 3.243237 4.310251 11 N 4.533970 3.146854 2.371657 1.368745 2.354765 12 C 4.988720 4.203262 2.663911 2.430497 1.472105 13 O 6.880678 6.086469 4.507988 3.779185 2.744021 14 H 6.464921 5.218073 3.880501 2.612177 2.083189 15 H 6.905438 5.656145 4.256745 3.116912 2.143322 16 H 2.848601 2.225092 3.484207 3.988983 5.361646 17 H 2.767035 2.191259 3.436579 4.171100 5.279810 18 H 4.156264 2.808929 2.574285 2.034487 3.250626 19 H 5.534380 4.126994 3.287443 2.109357 2.624579 20 H 4.538661 4.036431 2.567962 2.737186 2.112446 21 H 4.790597 4.016030 2.724811 2.724107 2.124235 22 H 6.064544 5.291254 3.733799 3.326712 2.087937 23 H 7.741885 7.019948 5.443759 4.759240 3.689194 6 7 8 9 10 6 C 0.000000 7 C 1.532824 0.000000 8 O 2.422769 1.207707 0.000000 9 O 5.419588 6.608074 7.741890 0.000000 10 O 5.472952 6.792654 7.797148 2.603768 0.000000 11 N 2.825795 4.167284 5.184776 2.820316 3.567944 12 C 2.508276 3.002850 3.899921 5.215411 4.588009 13 O 2.397299 1.357952 2.269051 6.448944 6.908300 14 H 1.094457 2.087076 2.917472 5.154733 5.642343 15 H 1.097734 2.125957 2.538570 5.993042 5.683613 16 H 6.340656 7.566018 8.687565 0.976457 2.825442 17 H 6.430879 7.760671 8.768507 2.896370 0.976339 18 H 3.828060 5.113707 6.157353 2.005241 3.335829 19 H 2.550405 3.915823 4.785164 3.717814 4.358619 20 H 3.268668 3.531886 4.509081 5.134406 4.733184 21 H 3.189844 3.916569 4.703308 5.223374 4.051179 22 H 2.516836 2.540799 3.189009 6.244067 5.614842 23 H 3.229566 1.879180 2.303677 7.394126 7.863279 11 12 13 14 15 11 N 0.000000 12 C 3.675289 0.000000 13 O 4.409687 3.058922 0.000000 14 H 2.430853 3.412850 2.772044 0.000000 15 H 3.338590 2.934138 3.281357 1.777941 0.000000 16 H 3.664756 6.107694 7.424895 6.051179 6.855774 17 H 4.373479 5.535692 7.852483 6.552585 6.625973 18 H 1.017515 4.462148 5.222692 3.358549 4.349935 19 H 1.008346 4.050731 4.402820 1.921289 2.893858 20 H 4.068155 1.090474 3.145680 4.030826 3.896059 21 H 3.944344 1.093928 4.132596 4.083788 3.327974 22 H 4.431835 1.092025 2.758479 3.560243 2.783124 23 H 5.375335 3.823903 0.983193 3.588346 3.982579 16 17 18 19 20 16 H 0.000000 17 H 2.782101 0.000000 18 H 2.774225 3.983496 0.000000 19 H 4.490063 5.152045 1.749008 0.000000 20 H 6.022132 5.624838 4.703895 4.611494 0.000000 21 H 6.023552 4.962294 4.656767 4.365816 1.772047 22 H 7.151726 6.566042 5.311347 4.612025 1.785346 23 H 8.369043 8.807508 6.180776 5.318077 3.845893 21 22 23 21 H 0.000000 22 H 1.784690 0.000000 23 H 4.885868 3.328275 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.465527 -1.303535 -0.779832 2 15 0 -2.617116 -0.268345 -0.147001 3 7 0 -1.000836 -0.493456 -0.136523 4 6 0 -0.044506 0.371489 0.079617 5 7 0 1.206082 -0.133911 0.352342 6 6 0 2.386470 0.687140 0.512911 7 6 0 3.640739 0.104543 -0.148104 8 8 0 4.751094 0.196910 0.317873 9 8 0 -2.833312 1.234451 -0.838478 10 8 0 -2.961309 -0.008802 1.445717 11 7 0 -0.192511 1.730823 0.018241 12 6 0 1.291284 -1.561539 0.701215 13 8 0 3.350958 -0.531677 -1.312272 14 1 0 2.236630 1.641672 -0.001143 15 1 0 2.648969 0.894261 1.558481 16 1 0 -3.762559 1.529533 -0.784674 17 1 0 -3.925460 0.069629 1.577999 18 1 0 -1.075430 2.070317 -0.356637 19 1 0 0.500076 2.393834 0.330494 20 1 0 0.941531 -2.173220 -0.131043 21 1 0 0.676713 -1.786270 1.577843 22 1 0 2.335322 -1.796187 0.919029 23 1 0 4.212657 -0.851163 -1.661661 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8270523 0.3023835 0.2916220 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 987.6903026354 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.24627140 A.U. after 13 cycles Convg = 0.5158D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007677197 RMS 0.002062281 Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.97D-01 RLast= 3.99D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.01007 0.01376 0.01392 0.01660 0.02450 Eigenvalues --- 0.02590 0.02821 0.02945 0.03063 0.03650 Eigenvalues --- 0.04018 0.04615 0.05025 0.05502 0.05597 Eigenvalues --- 0.06966 0.07734 0.07955 0.10519 0.13581 Eigenvalues --- 0.13743 0.14710 0.15439 0.15925 0.15959 Eigenvalues --- 0.16000 0.16000 0.16002 0.16014 0.16067 Eigenvalues --- 0.17296 0.21598 0.21824 0.22164 0.23953 Eigenvalues --- 0.24691 0.24902 0.25010 0.25094 0.25633 Eigenvalues --- 0.26997 0.34173 0.34254 0.34421 0.34499 Eigenvalues --- 0.34889 0.37504 0.40967 0.42091 0.56269 Eigenvalues --- 0.59235 0.61999 0.62758 0.67902 0.69669 Eigenvalues --- 0.73357 0.76548 0.76879 0.81899 0.94107 Eigenvalues --- 0.95579 0.99623 1.031911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.871 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.92481 0.07519 Cosine: 0.871 > 0.500 Length: 1.148 GDIIS step was calculated using 2 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.07780083 RMS(Int)= 0.00151656 Iteration 2 RMS(Cart)= 0.00264371 RMS(Int)= 0.00026397 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00026397 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026397 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79775 -0.00169 0.00005 -0.00080 -0.00075 2.79700 R2 3.08387 -0.00768 -0.00050 -0.00734 -0.00785 3.07603 R3 3.15266 -0.00158 -0.00245 0.00837 0.00592 3.15858 R4 3.11810 -0.00483 -0.00174 0.00259 0.00084 3.11894 R5 2.47071 -0.00279 -0.00050 -0.00115 -0.00165 2.46906 R6 2.60054 -0.00273 0.00020 -0.00574 -0.00554 2.59500 R7 2.58655 -0.00460 0.00016 -0.00613 -0.00597 2.58058 R8 2.73405 -0.00039 0.00018 -0.00024 -0.00006 2.73399 R9 2.78188 -0.00196 -0.00023 -0.00339 -0.00363 2.77825 R10 2.89662 -0.00083 -0.00042 0.00011 -0.00031 2.89631 R11 2.06822 0.00035 0.00027 -0.00007 0.00020 2.06842 R12 2.07442 -0.00012 -0.00002 0.00028 0.00026 2.07468 R13 2.28224 0.00004 -0.00002 0.00131 0.00129 2.28353 R14 2.56616 -0.00631 -0.00100 -0.00199 -0.00298 2.56318 R15 1.84524 -0.00509 -0.00028 -0.00414 -0.00443 1.84081 R16 1.84501 -0.00432 -0.00033 -0.00283 -0.00317 1.84185 R17 1.92282 -0.00365 -0.00029 -0.00348 -0.00376 1.91906 R18 1.90550 -0.00316 -0.00009 -0.00287 -0.00296 1.90254 R19 2.06070 0.00019 -0.00003 0.00083 0.00081 2.06150 R20 2.06722 0.00004 0.00005 0.00027 0.00031 2.06754 R21 2.06363 -0.00037 -0.00024 0.00032 0.00007 2.06370 R22 1.85797 -0.00594 -0.00024 -0.00560 -0.00584 1.85213 A1 2.06446 0.00041 -0.00073 0.00687 0.00615 2.07061 A2 1.95888 0.00070 0.00089 -0.00118 -0.00028 1.95860 A3 1.98564 -0.00141 0.00002 -0.00541 -0.00541 1.98023 A4 1.82892 -0.00144 -0.00019 -0.00769 -0.00788 1.82104 A5 1.79476 0.00164 0.00031 0.00596 0.00627 1.80103 A6 1.80427 0.00011 -0.00032 0.00106 0.00075 1.80502 A7 2.25783 -0.00318 -0.00026 -0.00712 -0.00739 2.25044 A8 2.04262 0.00156 0.00024 0.00443 0.00466 2.04729 A9 2.17791 -0.00319 -0.00060 -0.00565 -0.00626 2.17165 A10 2.06222 0.00164 0.00036 0.00140 0.00176 2.06398 A11 2.15916 -0.00065 -0.00093 0.00077 -0.00020 2.15896 A12 2.04398 0.00033 -0.00054 0.00476 0.00418 2.04816 A13 2.06784 0.00036 0.00142 -0.00308 -0.00170 2.06614 A14 1.98673 0.00285 0.00094 0.01057 0.01148 1.99821 A15 1.90828 -0.00040 -0.00065 0.00474 0.00400 1.91228 A16 1.99093 -0.00187 -0.00016 -0.01257 -0.01272 1.97820 A17 1.81416 -0.00009 0.00025 0.00467 0.00485 1.81900 A18 1.86167 -0.00043 -0.00014 -0.00127 -0.00137 1.86030 A19 1.89183 0.00002 -0.00025 -0.00532 -0.00558 1.88625 A20 2.16139 0.00012 -0.00089 -0.00062 -0.00106 2.16033 A21 1.95321 0.00258 0.00035 0.00473 0.00553 1.95874 A22 2.16857 -0.00268 -0.00100 -0.00406 -0.00461 2.16396 A23 1.95271 -0.00045 0.00076 -0.00170 -0.00094 1.95178 A24 1.92774 0.00006 0.00140 -0.00196 -0.00055 1.92719 A25 2.02829 0.00143 -0.00028 0.01081 0.00913 2.03742 A26 2.17104 -0.00117 0.00045 -0.00990 -0.01086 2.16018 A27 2.08369 -0.00030 -0.00030 -0.00266 -0.00438 2.07931 A28 1.92255 0.00038 -0.00022 0.00370 0.00347 1.92603 A29 1.93545 -0.00080 -0.00023 -0.00274 -0.00297 1.93248 A30 1.88703 0.00178 0.00040 0.00757 0.00797 1.89500 A31 1.89249 0.00017 -0.00009 0.00078 0.00069 1.89319 A32 1.91595 -0.00088 -0.00006 -0.00382 -0.00389 1.91206 A33 1.91042 -0.00067 0.00019 -0.00565 -0.00545 1.90497 A34 1.84405 0.00151 -0.00025 0.00841 0.00817 1.85222 D1 2.84881 -0.00031 0.00101 -0.00904 -0.00806 2.84076 D2 0.65127 -0.00031 0.00050 -0.00581 -0.00531 0.64595 D3 -1.23005 -0.00053 0.00080 -0.00656 -0.00573 -1.23578 D4 1.01728 -0.00223 0.00448 -0.05265 -0.04818 0.96910 D5 -3.00399 -0.00232 0.00401 -0.05043 -0.04642 -3.05040 D6 -1.12965 -0.00098 0.00417 -0.04614 -0.04197 -1.17162 D7 -0.80773 0.00258 -0.00565 0.06736 0.06170 -0.74604 D8 -3.06183 0.00175 -0.00497 0.05765 0.05269 -3.00915 D9 1.32137 0.00273 -0.00476 0.06363 0.05887 1.38023 D10 2.87162 0.00112 -0.00431 0.06418 0.05988 2.93149 D11 -0.30210 0.00139 -0.00394 0.07102 0.06708 -0.23502 D12 3.05653 -0.00033 0.00089 -0.01652 -0.01563 3.04090 D13 -0.25520 -0.00006 0.00067 0.00016 0.00085 -0.25435 D14 -0.05514 -0.00048 0.00056 -0.02274 -0.02221 -0.07735 D15 2.91632 -0.00022 0.00034 -0.00607 -0.00574 2.91058 D16 -0.16470 0.00135 -0.00419 0.06935 0.06510 -0.09960 D17 2.95794 -0.00100 0.00228 -0.03974 -0.03737 2.92057 D18 2.94444 0.00162 -0.00381 0.07630 0.07241 3.01685 D19 -0.21611 -0.00073 0.00266 -0.03278 -0.03006 -0.24617 D20 -2.42444 0.00026 -0.00454 0.05544 0.05085 -2.37359 D21 -0.40452 0.00159 -0.00409 0.07077 0.06668 -0.33784 D22 1.71668 0.00004 -0.00500 0.05878 0.05379 1.77047 D23 0.88946 -0.00001 -0.00413 0.03784 0.03368 0.92315 D24 2.90938 0.00133 -0.00368 0.05317 0.04952 2.95890 D25 -1.25261 -0.00022 -0.00458 0.04117 0.03662 -1.21599 D26 1.08015 0.00011 -0.00160 0.01733 0.01571 1.09587 D27 -1.01494 0.00017 -0.00120 0.01571 0.01450 -1.00044 D28 -3.10944 0.00036 -0.00155 0.01950 0.01795 -3.09148 D29 -2.22236 0.00026 -0.00204 0.03344 0.03140 -2.19097 D30 1.96573 0.00032 -0.00164 0.03181 0.03018 1.99591 D31 -0.12877 0.00051 -0.00199 0.03561 0.03364 -0.09514 D32 -2.50580 -0.00067 -0.00869 0.01618 0.00750 -2.49830 D33 0.62969 0.00221 0.00753 0.02465 0.03221 0.66190 D34 1.70293 -0.00163 -0.00857 0.00186 -0.00675 1.69618 D35 -1.44476 0.00126 0.00765 0.01033 0.01796 -1.42680 D36 -0.29440 -0.00144 -0.00835 0.00628 -0.00207 -0.29647 D37 2.84109 0.00145 0.00787 0.01476 0.02264 2.86374 D38 3.12401 -0.00129 -0.00840 0.00144 -0.00694 3.11707 D39 -0.02371 0.00163 0.00789 0.00997 0.01785 -0.00586 Item Value Threshold Converged? Maximum Force 0.007677 0.002500 NO RMS Force 0.002062 0.001667 NO Maximum Displacement 0.273451 0.010000 NO RMS Displacement 0.077771 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.480108 0.000000 3 N 2.673885 1.627763 0.000000 4 C 3.900900 2.651450 1.306572 0.000000 5 N 4.948543 3.856482 2.288827 1.373217 0.000000 6 C 6.310454 5.129716 3.644089 2.486659 1.446767 7 C 7.255310 6.248390 4.675365 3.692061 2.506091 8 O 8.414364 7.386316 5.809099 4.798485 3.566808 9 O 2.618306 1.671449 2.605934 3.036946 4.396652 10 O 2.619111 1.650472 2.569020 3.244262 4.343669 11 N 4.514577 3.117429 2.364190 1.365586 2.350780 12 C 5.011089 4.224732 2.670245 2.429462 1.470186 13 O 6.861031 6.055786 4.512902 3.770819 2.774961 14 H 6.447399 5.188949 3.875412 2.603339 2.086107 15 H 6.919114 5.675298 4.261716 3.125254 2.134752 16 H 2.831611 2.225638 3.476055 3.973287 5.341086 17 H 2.740685 2.190096 3.434355 4.176580 5.311123 18 H 4.129167 2.757041 2.568688 2.035649 3.252113 19 H 5.511607 4.094464 3.273871 2.099251 2.613861 20 H 4.573317 4.067595 2.590960 2.746971 2.113563 21 H 4.814349 4.044848 2.718692 2.716319 2.120576 22 H 6.088412 5.312144 3.741962 3.328480 2.092114 23 H 7.715870 6.983933 5.444876 4.747630 3.715923 6 7 8 9 10 6 C 0.000000 7 C 1.532662 0.000000 8 O 2.422530 1.208391 0.000000 9 O 5.375260 6.520688 7.665976 0.000000 10 O 5.504306 6.828956 7.850520 2.607359 0.000000 11 N 2.823986 4.147928 5.172342 2.786135 3.517277 12 C 2.505327 3.029037 3.918012 5.204679 4.664900 13 O 2.400333 1.356374 2.265467 6.320578 6.937017 14 H 1.094561 2.090784 2.918704 5.084882 5.620748 15 H 1.097871 2.124877 2.536610 5.995911 5.748540 16 H 6.308391 7.483422 8.619922 0.974115 2.847293 17 H 6.466369 7.794185 8.821899 2.927806 0.974663 18 H 3.831517 5.107263 6.153936 1.971450 3.203835 19 H 2.547758 3.902136 4.777374 3.685597 4.298565 20 H 3.258445 3.531512 4.498556 5.123984 4.817395 21 H 3.196706 3.957428 4.744797 5.235517 4.146338 22 H 2.519376 2.597216 3.227991 6.229788 5.691785 23 H 3.232200 1.881159 2.304841 7.251835 7.894386 11 12 13 14 15 11 N 0.000000 12 C 3.670709 0.000000 13 O 4.372468 3.139277 0.000000 14 H 2.412920 3.416338 2.770835 0.000000 15 H 3.361572 2.905641 3.284835 1.774552 0.000000 16 H 3.636438 6.110485 7.289326 5.985140 6.881565 17 H 4.342451 5.600936 7.869865 6.538959 6.701309 18 H 1.015523 4.460335 5.205860 3.354330 4.365989 19 H 1.006782 4.034902 4.372505 1.902137 2.912484 20 H 4.074229 1.090901 3.201835 4.039784 3.864327 21 H 3.933311 1.094093 4.215834 4.080943 3.317796 22 H 4.430274 1.092063 2.890371 3.574360 2.738043 23 H 5.334480 3.903041 0.980106 3.587511 3.986107 16 17 18 19 20 16 H 0.000000 17 H 2.839157 0.000000 18 H 2.729041 3.875939 0.000000 19 H 4.465466 5.114035 1.743697 0.000000 20 H 6.017155 5.691895 4.725121 4.608708 0.000000 21 H 6.057820 5.044981 4.632710 4.340026 1.772970 22 H 7.151376 6.633389 5.313604 4.599335 1.783279 23 H 8.215984 8.825422 6.159540 5.285943 3.897120 21 22 23 21 H 0.000000 22 H 1.781410 0.000000 23 H 4.975145 3.464914 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.463667 -1.280793 -0.808475 2 15 0 -2.609277 -0.258712 -0.163427 3 7 0 -1.003911 -0.517506 -0.089690 4 6 0 -0.043844 0.338360 0.140301 5 7 0 1.204730 -0.170628 0.400525 6 6 0 2.388618 0.646576 0.554549 7 6 0 3.628061 0.112665 -0.171930 8 8 0 4.750675 0.191180 0.268275 9 8 0 -2.754166 1.238135 -0.892947 10 8 0 -3.015180 0.040212 1.408178 11 7 0 -0.195679 1.695162 0.110954 12 6 0 1.296922 -1.602109 0.722721 13 8 0 3.321644 -0.436056 -1.373914 14 1 0 2.216348 1.629749 0.105376 15 1 0 2.680007 0.797096 1.602288 16 1 0 -3.679838 1.540399 -0.918783 17 1 0 -3.983552 0.093484 1.505059 18 1 0 -1.098522 2.047378 -0.192530 19 1 0 0.489704 2.342736 0.463810 20 1 0 0.962883 -2.203814 -0.123703 21 1 0 0.673373 -1.845061 1.588285 22 1 0 2.337519 -1.840623 0.952658 23 1 0 4.172258 -0.724239 -1.766358 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8142772 0.3028389 0.2934668 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 988.3009944752 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.24767605 A.U. after 13 cycles Convg = 0.3298D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005769198 RMS 0.001454949 Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.43D+00 RLast= 2.44D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00556 0.01357 0.01388 0.01567 0.01990 Eigenvalues --- 0.02460 0.02821 0.03046 0.03394 0.03908 Eigenvalues --- 0.04015 0.04515 0.05143 0.05501 0.05759 Eigenvalues --- 0.06857 0.07727 0.07906 0.10597 0.13651 Eigenvalues --- 0.13841 0.14814 0.15114 0.15883 0.15989 Eigenvalues --- 0.16000 0.16000 0.16012 0.16050 0.16199 Eigenvalues --- 0.17194 0.21361 0.21953 0.22259 0.23897 Eigenvalues --- 0.24786 0.24933 0.25010 0.25245 0.26025 Eigenvalues --- 0.33100 0.34176 0.34271 0.34423 0.34496 Eigenvalues --- 0.34909 0.37823 0.40931 0.41809 0.53788 Eigenvalues --- 0.57850 0.61673 0.62865 0.67851 0.70275 Eigenvalues --- 0.74006 0.76547 0.76927 0.82860 0.93693 Eigenvalues --- 0.95192 0.99373 1.026101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.768 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.74565 -0.74565 Cosine: 0.768 > 0.500 Length: 1.303 GDIIS step was calculated using 2 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.14467642 RMS(Int)= 0.00751048 Iteration 2 RMS(Cart)= 0.00989236 RMS(Int)= 0.00196133 Iteration 3 RMS(Cart)= 0.00005562 RMS(Int)= 0.00196073 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00196073 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79700 -0.00112 -0.00056 -0.00202 -0.00258 2.79441 R2 3.07603 -0.00393 -0.00585 -0.00911 -0.01496 3.06107 R3 3.15858 -0.00321 0.00442 0.01810 0.02251 3.18110 R4 3.11894 -0.00530 0.00063 0.00588 0.00651 3.12545 R5 2.46906 0.00080 -0.00123 0.00515 0.00392 2.47298 R6 2.59500 -0.00051 -0.00413 -0.00624 -0.01037 2.58464 R7 2.58058 -0.00139 -0.00445 -0.00708 -0.01153 2.56906 R8 2.73399 -0.00068 -0.00004 -0.00303 -0.00307 2.73092 R9 2.77825 -0.00183 -0.00270 -0.00738 -0.01008 2.76817 R10 2.89631 -0.00173 -0.00023 -0.00337 -0.00360 2.89271 R11 2.06842 -0.00028 0.00015 -0.00324 -0.00309 2.06533 R12 2.07468 -0.00019 0.00019 -0.00022 -0.00003 2.07465 R13 2.28353 -0.00053 0.00096 0.00036 0.00132 2.28485 R14 2.56318 -0.00577 -0.00222 -0.00403 -0.00625 2.55693 R15 1.84081 -0.00280 -0.00330 -0.00547 -0.00877 1.83204 R16 1.84185 -0.00280 -0.00236 -0.00418 -0.00654 1.83530 R17 1.91906 -0.00194 -0.00281 -0.00413 -0.00693 1.91212 R18 1.90254 -0.00157 -0.00220 -0.00365 -0.00585 1.89669 R19 2.06150 0.00019 0.00060 0.00177 0.00237 2.06388 R20 2.06754 -0.00010 0.00023 -0.00039 -0.00016 2.06738 R21 2.06370 0.00006 0.00005 0.00235 0.00240 2.06610 R22 1.85213 -0.00349 -0.00435 -0.00835 -0.01270 1.83943 A1 2.07061 -0.00027 0.00458 0.01181 0.01642 2.08702 A2 1.95860 0.00016 -0.00021 -0.00470 -0.00503 1.95357 A3 1.98023 -0.00089 -0.00403 -0.01264 -0.01681 1.96342 A4 1.82104 0.00109 -0.00587 0.00468 -0.00117 1.81987 A5 1.80103 0.00091 0.00467 0.00809 0.01275 1.81379 A6 1.80502 -0.00095 0.00056 -0.00794 -0.00744 1.79759 A7 2.25044 0.00280 -0.00551 0.01903 0.01352 2.26397 A8 2.04729 -0.00225 0.00348 -0.01645 -0.01298 2.03431 A9 2.17165 0.00167 -0.00466 0.01710 0.01243 2.18408 A10 2.06398 0.00057 0.00131 -0.00064 0.00066 2.06464 A11 2.15896 0.00159 -0.00015 0.02030 0.01905 2.17801 A12 2.04816 -0.00030 0.00312 0.00694 0.00891 2.05707 A13 2.06614 -0.00122 -0.00127 -0.01730 -0.01977 2.04637 A14 1.99821 -0.00108 0.00856 -0.01091 -0.00251 1.99570 A15 1.91228 0.00020 0.00298 0.01130 0.01415 1.92644 A16 1.97820 0.00018 -0.00949 -0.00611 -0.01564 1.96256 A17 1.81900 0.00073 0.00361 0.01148 0.01495 1.83395 A18 1.86030 0.00017 -0.00102 -0.00348 -0.00459 1.85571 A19 1.88625 -0.00012 -0.00416 -0.00074 -0.00484 1.88142 A20 2.16033 0.00020 -0.00079 0.00219 0.00132 2.16165 A21 1.95874 0.00033 0.00412 -0.00351 0.00053 1.95927 A22 2.16396 -0.00055 -0.00344 0.00180 -0.00173 2.16223 A23 1.95178 -0.00118 -0.00070 -0.01743 -0.01813 1.93365 A24 1.92719 -0.00046 -0.00041 -0.01455 -0.01497 1.91222 A25 2.03742 0.00042 0.00680 0.00798 0.00428 2.04170 A26 2.16018 -0.00039 -0.00810 -0.01866 -0.03719 2.12300 A27 2.07931 -0.00016 -0.00327 -0.00852 -0.02304 2.05628 A28 1.92603 0.00040 0.00259 0.00821 0.01077 1.93680 A29 1.93248 -0.00016 -0.00221 -0.00028 -0.00250 1.92998 A30 1.89500 -0.00017 0.00594 -0.00339 0.00254 1.89753 A31 1.89319 -0.00003 0.00052 0.00139 0.00190 1.89509 A32 1.91206 -0.00013 -0.00290 -0.00247 -0.00541 1.90664 A33 1.90497 0.00009 -0.00406 -0.00360 -0.00767 1.89731 A34 1.85222 0.00014 0.00609 0.00378 0.00987 1.86209 D1 2.84076 -0.00014 -0.00601 -0.03214 -0.03822 2.80253 D2 0.64595 -0.00109 -0.00396 -0.03821 -0.04218 0.60378 D3 -1.23578 -0.00073 -0.00428 -0.03392 -0.03811 -1.27390 D4 0.96910 -0.00253 -0.03593 -0.13452 -0.17042 0.79868 D5 -3.05040 -0.00196 -0.03461 -0.11918 -0.15379 3.07899 D6 -1.17162 -0.00094 -0.03129 -0.11160 -0.14292 -1.31454 D7 -0.74604 0.00247 0.04600 0.16105 0.20690 -0.53913 D8 -3.00915 0.00271 0.03928 0.14824 0.18757 -2.82157 D9 1.38023 0.00155 0.04389 0.14312 0.18712 1.56736 D10 2.93149 -0.00086 0.04465 0.02446 0.06911 3.00061 D11 -0.23502 -0.00087 0.05002 0.02470 0.07471 -0.16031 D12 3.04090 -0.00035 -0.01165 -0.05173 -0.06404 2.97686 D13 -0.25435 0.00010 0.00063 0.02320 0.02446 -0.22989 D14 -0.07735 -0.00035 -0.01656 -0.05224 -0.06943 -0.14679 D15 2.91058 0.00009 -0.00428 0.02269 0.01907 2.92965 D16 -0.09960 -0.00018 0.04854 0.06248 0.10922 0.00962 D17 2.92057 -0.00137 -0.02787 -0.12314 -0.14923 2.77133 D18 3.01685 -0.00023 0.05399 0.06252 0.11473 3.13158 D19 -0.24617 -0.00142 -0.02241 -0.12311 -0.14372 -0.38989 D20 -2.37359 0.00008 0.03792 0.10795 0.14579 -2.22780 D21 -0.33784 0.00046 0.04972 0.12341 0.17312 -0.16472 D22 1.77047 0.00057 0.04011 0.12643 0.16643 1.93689 D23 0.92315 -0.00045 0.02512 0.03026 0.05544 0.97859 D24 2.95890 -0.00007 0.03692 0.04572 0.08277 3.04167 D25 -1.21599 0.00004 0.02731 0.04875 0.07608 -1.13991 D26 1.09587 -0.00007 0.01172 0.02104 0.03312 1.12899 D27 -1.00044 -0.00019 0.01081 0.01412 0.02530 -0.97514 D28 -3.09148 -0.00009 0.01339 0.02085 0.03462 -3.05686 D29 -2.19097 0.00061 0.02341 0.09515 0.11818 -2.07279 D30 1.99591 0.00049 0.02250 0.08824 0.11037 2.10627 D31 -0.09514 0.00058 0.02508 0.09496 0.11968 0.02455 D32 -2.49830 -0.00057 0.00559 0.02533 0.03094 -2.46735 D33 0.66190 0.00077 0.02402 -0.00262 0.02143 0.68334 D34 1.69618 -0.00070 -0.00503 0.00978 0.00469 1.70088 D35 -1.42680 0.00064 0.01339 -0.01817 -0.00482 -1.43162 D36 -0.29647 -0.00095 -0.00154 0.00699 0.00546 -0.29101 D37 2.86374 0.00039 0.01688 -0.02096 -0.00405 2.85968 D38 3.11707 -0.00055 -0.00517 0.02422 0.01906 3.13613 D39 -0.00586 0.00079 0.01331 -0.00380 0.00950 0.00364 Item Value Threshold Converged? Maximum Force 0.005769 0.002500 NO RMS Force 0.001455 0.001667 YES Maximum Displacement 0.377685 0.010000 NO RMS Displacement 0.143690 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.478740 0.000000 3 N 2.678669 1.619848 0.000000 4 C 3.906316 2.654333 1.308647 0.000000 5 N 4.935193 3.847218 2.276778 1.367731 0.000000 6 C 6.297194 5.135987 3.637787 2.492930 1.445143 7 C 7.131151 6.158311 4.603180 3.644195 2.501101 8 O 8.297174 7.318275 5.745120 4.768054 3.556335 9 O 2.622941 1.683364 2.608061 3.035416 4.381878 10 O 2.606457 1.653915 2.578479 3.284830 4.399502 11 N 4.532867 3.134709 2.368266 1.359486 2.341297 12 C 4.993238 4.214935 2.655392 2.426751 1.464852 13 O 6.639307 5.863551 4.385582 3.669581 2.776481 14 H 6.459713 5.205129 3.888863 2.613924 2.093518 15 H 6.968033 5.758146 4.292980 3.178333 2.122568 16 H 2.761080 2.220834 3.466309 3.989578 5.340434 17 H 2.652281 2.180440 3.413576 4.222138 5.349466 18 H 4.163657 2.770727 2.577279 2.029836 3.243571 19 H 5.509166 4.084724 3.247414 2.070534 2.588347 20 H 4.576719 4.079805 2.617780 2.769872 2.117478 21 H 4.782551 4.025812 2.675356 2.704548 2.114070 22 H 6.073267 5.303413 3.730468 3.325114 2.090273 23 H 7.440781 6.755985 5.292776 4.635744 3.705984 6 7 8 9 10 6 C 0.000000 7 C 1.530755 0.000000 8 O 2.422228 1.209090 0.000000 9 O 5.372712 6.393259 7.570612 0.000000 10 O 5.605297 6.869281 7.936229 2.611739 0.000000 11 N 2.842117 4.101103 5.161663 2.807137 3.552162 12 C 2.484491 3.026315 3.886499 5.188382 4.738474 13 O 2.396464 1.353067 2.262072 6.057436 6.868488 14 H 1.092925 2.099546 2.930862 5.095218 5.684789 15 H 1.097856 2.119723 2.531010 6.095594 5.952476 16 H 6.335109 7.356826 8.535040 0.969475 2.904318 17 H 6.573023 7.818673 8.895080 3.012624 0.971200 18 H 3.851781 5.069063 6.148677 2.031347 3.147942 19 H 2.589179 3.928023 4.841979 3.714188 4.277258 20 H 3.207608 3.433784 4.357239 5.117897 4.908211 21 H 3.216819 4.002638 4.786103 5.223581 4.221240 22 H 2.490094 2.657613 3.228594 6.215337 5.762160 23 H 3.226906 1.880093 2.307846 6.949067 7.807267 11 12 13 14 15 11 N 0.000000 12 C 3.662445 0.000000 13 O 4.242239 3.186900 0.000000 14 H 2.420444 3.410675 2.780770 0.000000 15 H 3.464277 2.836898 3.277793 1.770102 0.000000 16 H 3.705272 6.094974 6.988623 6.027092 7.038632 17 H 4.440959 5.613301 7.765182 6.637226 6.919665 18 H 1.011853 4.447892 5.087733 3.378101 4.458301 19 H 1.003686 3.995722 4.340243 1.947014 3.015340 20 H 4.084749 1.092156 3.150639 4.035426 3.771490 21 H 3.925958 1.094010 4.270401 4.084705 3.324037 22 H 4.418278 1.093335 3.068073 3.562304 2.593449 23 H 5.199666 3.931054 0.973383 3.601447 3.977882 16 17 18 19 20 16 H 0.000000 17 H 2.997897 0.000000 18 H 2.834252 3.918074 0.000000 19 H 4.556823 5.171278 1.725990 0.000000 20 H 5.983298 5.703827 4.753625 4.599390 0.000000 21 H 6.062930 5.046479 4.595341 4.281977 1.775132 22 H 7.139866 6.645140 5.298882 4.557174 1.781925 23 H 7.862785 8.692588 6.032432 5.262535 3.803333 21 22 23 21 H 0.000000 22 H 1.777506 0.000000 23 H 5.021601 3.634872 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.389470 -1.272199 0.892034 2 15 0 2.570351 -0.258414 0.193495 3 7 0 0.979871 -0.504113 0.009346 4 6 0 0.025624 0.353455 -0.248620 5 7 0 -1.209374 -0.168763 -0.518352 6 6 0 -2.424425 0.604968 -0.634242 7 6 0 -3.577090 0.104379 0.239821 8 8 0 -4.733197 0.089258 -0.113853 9 8 0 2.674369 1.251074 0.931288 10 8 0 3.107269 0.040391 -1.342040 11 7 0 0.167085 1.705559 -0.246416 12 6 0 -1.301212 -1.605870 -0.786829 13 8 0 -3.155163 -0.308541 1.457304 14 1 0 -2.251405 1.635440 -0.313808 15 1 0 -2.806919 0.633168 -1.662926 16 1 0 3.595798 1.470123 1.138337 17 1 0 4.069536 -0.085340 -1.380294 18 1 0 1.086994 2.070545 -0.035708 19 1 0 -0.472257 2.302619 -0.738502 20 1 0 -1.023588 -2.186828 0.095338 21 1 0 -0.639042 -1.886133 -1.611355 22 1 0 -2.330582 -1.845477 -1.066773 23 1 0 -3.946241 -0.602142 1.942556 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7634353 0.3075397 0.3001661 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 990.0809171222 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.24991372 A.U. after 16 cycles Convg = 0.5109D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010991411 RMS 0.001925994 Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.41D+00 RLast= 6.53D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00295 0.01332 0.01385 0.01509 0.02033 Eigenvalues --- 0.02467 0.02831 0.03069 0.03684 0.04014 Eigenvalues --- 0.04140 0.04515 0.05385 0.05498 0.05652 Eigenvalues --- 0.06862 0.07675 0.07892 0.10579 0.13442 Eigenvalues --- 0.13810 0.14917 0.15480 0.15889 0.15999 Eigenvalues --- 0.16000 0.16002 0.16036 0.16054 0.16253 Eigenvalues --- 0.17268 0.21220 0.21980 0.22333 0.23990 Eigenvalues --- 0.24967 0.24991 0.25034 0.25356 0.26819 Eigenvalues --- 0.34032 0.34176 0.34386 0.34488 0.34733 Eigenvalues --- 0.35183 0.37995 0.40911 0.42022 0.52016 Eigenvalues --- 0.57519 0.61597 0.63008 0.69258 0.70846 Eigenvalues --- 0.73950 0.76654 0.77011 0.87923 0.94957 Eigenvalues --- 0.95339 0.99699 1.043931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.230 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.07989411 RMS(Int)= 0.00317544 Iteration 2 RMS(Cart)= 0.00384737 RMS(Int)= 0.00082211 Iteration 3 RMS(Cart)= 0.00001323 RMS(Int)= 0.00082204 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00082204 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79441 0.00174 0.00000 0.00016 0.00016 2.79457 R2 3.06107 -0.00042 0.00000 -0.01255 -0.01255 3.04852 R3 3.18110 -0.01099 0.00000 0.00156 0.00156 3.18265 R4 3.12545 -0.00732 0.00000 -0.00503 -0.00503 3.12041 R5 2.47298 -0.00174 0.00000 -0.00142 -0.00142 2.47156 R6 2.58464 0.00329 0.00000 -0.00230 -0.00230 2.58234 R7 2.56906 0.00576 0.00000 0.00027 0.00027 2.56932 R8 2.73092 0.00066 0.00000 0.00066 0.00066 2.73159 R9 2.76817 0.00072 0.00000 -0.00487 -0.00487 2.76330 R10 2.89271 -0.00021 0.00000 -0.00261 -0.00261 2.89010 R11 2.06533 0.00053 0.00000 0.00004 0.00004 2.06537 R12 2.07465 -0.00050 0.00000 -0.00119 -0.00119 2.07346 R13 2.28485 -0.00081 0.00000 0.00125 0.00125 2.28610 R14 2.55693 -0.00375 0.00000 -0.00906 -0.00906 2.54787 R15 1.83204 0.00172 0.00000 -0.00447 -0.00447 1.82757 R16 1.83530 0.00037 0.00000 -0.00460 -0.00460 1.83070 R17 1.91212 0.00122 0.00000 -0.00342 -0.00342 1.90870 R18 1.89669 0.00282 0.00000 0.00063 0.00063 1.89732 R19 2.06388 -0.00007 0.00000 0.00144 0.00144 2.06532 R20 2.06738 -0.00040 0.00000 -0.00118 -0.00118 2.06620 R21 2.06610 -0.00020 0.00000 0.00101 0.00101 2.06711 R22 1.83943 0.00243 0.00000 -0.00618 -0.00618 1.83325 A1 2.08702 -0.00081 0.00000 0.00628 0.00629 2.09332 A2 1.95357 0.00137 0.00000 0.00513 0.00512 1.95869 A3 1.96342 -0.00001 0.00000 -0.01089 -0.01090 1.95252 A4 1.81987 -0.00031 0.00000 -0.00665 -0.00664 1.81323 A5 1.81379 -0.00005 0.00000 0.00700 0.00700 1.82079 A6 1.79759 -0.00022 0.00000 -0.00163 -0.00163 1.79596 A7 2.26397 -0.00148 0.00000 -0.00305 -0.00305 2.26092 A8 2.03431 0.00292 0.00000 0.01154 0.01152 2.04583 A9 2.18408 -0.00113 0.00000 -0.00290 -0.00291 2.18117 A10 2.06464 -0.00179 0.00000 -0.00883 -0.00885 2.05579 A11 2.17801 -0.00194 0.00000 -0.00076 -0.00195 2.17605 A12 2.05707 0.00037 0.00000 0.00980 0.00859 2.06567 A13 2.04637 0.00161 0.00000 -0.00405 -0.00524 2.04113 A14 1.99570 -0.00113 0.00000 0.00050 0.00049 1.99619 A15 1.92644 -0.00062 0.00000 0.00074 0.00071 1.92715 A16 1.96256 0.00074 0.00000 -0.00842 -0.00842 1.95414 A17 1.83395 0.00082 0.00000 0.00947 0.00945 1.84341 A18 1.85571 0.00020 0.00000 0.00085 0.00084 1.85656 A19 1.88142 0.00007 0.00000 -0.00219 -0.00221 1.87921 A20 2.16165 -0.00001 0.00000 -0.00071 -0.00072 2.16093 A21 1.95927 -0.00030 0.00000 0.00202 0.00202 1.96128 A22 2.16223 0.00030 0.00000 -0.00136 -0.00136 2.16087 A23 1.93365 -0.00155 0.00000 -0.01732 -0.01732 1.91632 A24 1.91222 -0.00111 0.00000 -0.01417 -0.01417 1.89804 A25 2.04170 -0.00067 0.00000 -0.00464 -0.00871 2.03299 A26 2.12300 0.00043 0.00000 -0.03062 -0.03465 2.08835 A27 2.05628 0.00020 0.00000 -0.02134 -0.02605 2.03022 A28 1.93680 0.00010 0.00000 0.00742 0.00742 1.94421 A29 1.92998 0.00006 0.00000 -0.00162 -0.00162 1.92836 A30 1.89753 -0.00118 0.00000 -0.00147 -0.00147 1.89606 A31 1.89509 -0.00028 0.00000 -0.00198 -0.00198 1.89310 A32 1.90664 0.00056 0.00000 -0.00145 -0.00145 1.90519 A33 1.89731 0.00077 0.00000 -0.00105 -0.00106 1.89625 A34 1.86209 -0.00091 0.00000 0.00504 0.00504 1.86712 D1 2.80253 -0.00089 0.00000 -0.04826 -0.04827 2.75427 D2 0.60378 -0.00189 0.00000 -0.05391 -0.05391 0.54986 D3 -1.27390 -0.00153 0.00000 -0.05229 -0.05227 -1.32617 D4 0.79868 -0.00103 0.00000 -0.12849 -0.12849 0.67018 D5 3.07899 -0.00136 0.00000 -0.12196 -0.12197 2.95702 D6 -1.31454 -0.00159 0.00000 -0.11712 -0.11711 -1.43165 D7 -0.53913 0.00078 0.00000 0.15540 0.15538 -0.38376 D8 -2.82157 0.00186 0.00000 0.14948 0.14949 -2.67208 D9 1.56736 0.00229 0.00000 0.15494 0.15495 1.72231 D10 3.00061 -0.00278 0.00000 -0.01545 -0.01542 2.98519 D11 -0.16031 -0.00328 0.00000 -0.02715 -0.02718 -0.18750 D12 2.97686 -0.00037 0.00000 -0.05683 -0.05699 2.91987 D13 -0.22989 0.00050 0.00000 0.03669 0.03682 -0.19307 D14 -0.14679 0.00009 0.00000 -0.04601 -0.04614 -0.19293 D15 2.92965 0.00096 0.00000 0.04751 0.04767 2.97733 D16 0.00962 -0.00129 0.00000 0.04643 0.04533 0.05496 D17 2.77133 -0.00135 0.00000 -0.12357 -0.12254 2.64879 D18 3.13158 -0.00175 0.00000 0.03475 0.03371 -3.11789 D19 -0.38989 -0.00181 0.00000 -0.13526 -0.13416 -0.52406 D20 -2.22780 0.00050 0.00000 0.11419 0.11401 -2.11379 D21 -0.16472 0.00036 0.00000 0.12720 0.12700 -0.03771 D22 1.93689 0.00051 0.00000 0.11925 0.11906 2.05595 D23 0.97859 -0.00033 0.00000 0.02073 0.02092 0.99951 D24 3.04167 -0.00047 0.00000 0.03373 0.03392 3.07559 D25 -1.13991 -0.00032 0.00000 0.02579 0.02598 -1.11393 D26 1.12899 -0.00014 0.00000 0.01708 0.01699 1.14598 D27 -0.97514 0.00011 0.00000 0.01573 0.01565 -0.95949 D28 -3.05686 -0.00015 0.00000 0.01891 0.01882 -3.03804 D29 -2.07279 0.00054 0.00000 0.10353 0.10361 -1.96918 D30 2.10627 0.00079 0.00000 0.10219 0.10227 2.20854 D31 0.02455 0.00053 0.00000 0.10536 0.10544 0.12999 D32 -2.46735 -0.00124 0.00000 -0.00013 -0.00012 -2.46747 D33 0.68334 0.00010 0.00000 0.00558 0.00559 0.68893 D34 1.70088 -0.00037 0.00000 -0.00789 -0.00790 1.69298 D35 -1.43162 0.00096 0.00000 -0.00218 -0.00219 -1.43381 D36 -0.29101 -0.00089 0.00000 -0.00997 -0.00998 -0.30098 D37 2.85968 0.00044 0.00000 -0.00426 -0.00427 2.85542 D38 3.13613 -0.00079 0.00000 0.00407 0.00407 3.14020 D39 0.00364 0.00055 0.00000 0.00977 0.00977 0.01341 Item Value Threshold Converged? Maximum Force 0.010991 0.002500 NO RMS Force 0.001926 0.001667 NO Maximum Displacement 0.259002 0.010000 NO RMS Displacement 0.080572 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.478824 0.000000 3 N 2.677789 1.613208 0.000000 4 C 3.897459 2.645654 1.307893 0.000000 5 N 4.942677 3.843456 2.283158 1.366515 0.000000 6 C 6.286824 5.126103 3.637503 2.490900 1.445493 7 C 7.057211 6.094169 4.557447 3.601028 2.500611 8 O 8.233225 7.267655 5.710415 4.737980 3.556224 9 O 2.628213 1.684187 2.596810 3.000318 4.353748 10 O 2.594779 1.651252 2.578199 3.307989 4.407713 11 N 4.507736 3.124704 2.365935 1.359627 2.334164 12 C 5.030553 4.229504 2.672465 2.429729 1.462273 13 O 6.505620 5.744450 4.297752 3.588592 2.778229 14 H 6.436977 5.184451 3.884136 2.606502 2.094345 15 H 7.000025 5.790670 4.322771 3.209308 2.116552 16 H 2.712942 2.207964 3.440547 3.958702 5.310940 17 H 2.589999 2.166455 3.379349 4.234120 5.331687 18 H 4.123972 2.751344 2.565718 2.023238 3.233014 19 H 5.457891 4.035382 3.216976 2.051197 2.571682 20 H 4.657136 4.137529 2.669589 2.787975 2.121018 21 H 4.796182 4.015937 2.665759 2.702054 2.110191 22 H 6.116107 5.315546 3.747212 3.325019 2.087364 23 H 7.279556 6.618381 5.192350 4.549160 3.703725 6 7 8 9 10 6 C 0.000000 7 C 1.529375 0.000000 8 O 2.421080 1.209751 0.000000 9 O 5.323988 6.291032 7.475601 0.000000 10 O 5.638876 6.860009 7.952126 2.608626 0.000000 11 N 2.832244 4.035063 5.114062 2.740757 3.614096 12 C 2.478608 3.029829 3.886675 5.182949 4.749199 13 O 2.393032 1.348274 2.257535 5.909608 6.796826 14 H 1.092949 2.105619 2.934343 5.033815 5.703164 15 H 1.097229 2.118714 2.531180 6.085079 6.040269 16 H 6.289016 7.234003 8.422291 0.967109 2.945977 17 H 6.593268 7.783228 8.883958 3.075812 0.968764 18 H 3.840508 4.997537 6.094939 1.948130 3.205901 19 H 2.611576 3.934744 4.867007 3.624217 4.264204 20 H 3.169170 3.359783 4.267430 5.163147 4.955219 21 H 3.245160 4.037772 4.838126 5.194550 4.210114 22 H 2.484289 2.719436 3.275244 6.205203 5.760416 23 H 3.222699 1.876924 2.306018 6.782619 7.723309 11 12 13 14 15 11 N 0.000000 12 C 3.663191 0.000000 13 O 4.120787 3.206791 0.000000 14 H 2.391927 3.407367 2.786550 0.000000 15 H 3.511825 2.812026 3.272968 1.768187 0.000000 16 H 3.665868 6.081263 6.795990 5.971575 7.046470 17 H 4.528353 5.568081 7.659229 6.662756 6.994913 18 H 1.010043 4.444999 4.953985 3.352110 4.504873 19 H 1.004020 3.975408 4.311373 1.966823 3.073849 20 H 4.090290 1.092920 3.096069 4.018766 3.714747 21 H 3.939913 1.093387 4.287426 4.097327 3.364880 22 H 4.411088 1.093868 3.182279 3.559170 2.523970 23 H 5.071401 3.946280 0.970113 3.607769 3.973095 16 17 18 19 20 16 H 0.000000 17 H 3.124932 0.000000 18 H 2.794611 4.024572 0.000000 19 H 4.501217 5.193719 1.711029 0.000000 20 H 6.002799 5.686602 4.765512 4.592576 0.000000 21 H 6.037312 4.967851 4.595982 4.258564 1.773981 22 H 7.123094 6.588168 5.288630 4.530652 1.782063 23 H 7.641298 8.567644 5.886588 5.235708 3.729031 21 22 23 21 H 0.000000 22 H 1.776758 0.000000 23 H 5.039548 3.756154 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.362439 -1.130290 1.069404 2 15 0 2.548649 -0.227455 0.227054 3 7 0 0.971908 -0.509238 0.034894 4 6 0 0.015006 0.313147 -0.309497 5 7 0 -1.208953 -0.230639 -0.580765 6 6 0 -2.432959 0.525976 -0.717858 7 6 0 -3.535103 0.126754 0.264430 8 8 0 -4.708379 0.073448 -0.025535 9 8 0 2.612150 1.369328 0.758788 10 8 0 3.136307 -0.126894 -1.312809 11 7 0 0.138471 1.665124 -0.383651 12 6 0 -1.309941 -1.683612 -0.710810 13 8 0 -3.053486 -0.141373 1.494876 14 1 0 -2.247324 1.587625 -0.536264 15 1 0 -2.864257 0.430305 -1.722219 16 1 0 3.506830 1.578792 1.060402 17 1 0 4.070920 -0.381776 -1.306701 18 1 0 1.056478 2.044293 -0.200127 19 1 0 -0.436967 2.182121 -1.023683 20 1 0 -1.096763 -2.184498 0.236894 21 1 0 -0.605716 -2.050412 -1.462489 22 1 0 -2.325244 -1.936273 -1.029979 23 1 0 -3.811946 -0.382429 2.049628 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7426957 0.3117506 0.3053615 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 992.8398894271 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.25177170 A.U. after 14 cycles Convg = 0.3886D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011270080 RMS 0.002532070 Step number 9 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 5.03D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00238 0.01248 0.01380 0.01473 0.02078 Eigenvalues --- 0.02488 0.02838 0.03070 0.03483 0.04016 Eigenvalues --- 0.04195 0.04507 0.04772 0.05474 0.05510 Eigenvalues --- 0.06851 0.07638 0.07890 0.10559 0.13286 Eigenvalues --- 0.13753 0.14941 0.15442 0.15925 0.15999 Eigenvalues --- 0.16000 0.16004 0.16053 0.16137 0.16255 Eigenvalues --- 0.17514 0.20899 0.22192 0.22976 0.23586 Eigenvalues --- 0.24987 0.24998 0.25259 0.25346 0.26702 Eigenvalues --- 0.34150 0.34172 0.34415 0.34501 0.34877 Eigenvalues --- 0.37393 0.40611 0.42017 0.43551 0.52471 Eigenvalues --- 0.56575 0.61535 0.62760 0.68847 0.70714 Eigenvalues --- 0.75906 0.76635 0.77021 0.88502 0.94490 Eigenvalues --- 0.97476 0.99610 1.048151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.429 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.09236481 RMS(Int)= 0.00492096 Iteration 2 RMS(Cart)= 0.00626471 RMS(Int)= 0.00076532 Iteration 3 RMS(Cart)= 0.00003328 RMS(Int)= 0.00076485 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00076485 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79457 0.00232 0.00000 0.00200 0.00200 2.79657 R2 3.04852 0.00673 0.00000 -0.00579 -0.00579 3.04273 R3 3.18265 -0.01127 0.00000 -0.01996 -0.01996 3.16269 R4 3.12041 -0.00658 0.00000 -0.01981 -0.01981 3.10060 R5 2.47156 0.00047 0.00000 -0.00376 -0.00376 2.46780 R6 2.58234 0.00330 0.00000 0.00241 0.00241 2.58475 R7 2.56932 0.01008 0.00000 0.01590 0.01590 2.58522 R8 2.73159 0.00132 0.00000 0.00549 0.00549 2.73707 R9 2.76330 0.00147 0.00000 -0.00185 -0.00185 2.76145 R10 2.89010 0.00062 0.00000 -0.00156 -0.00156 2.88854 R11 2.06537 -0.00001 0.00000 0.00068 0.00068 2.06605 R12 2.07346 -0.00055 0.00000 -0.00288 -0.00288 2.07058 R13 2.28610 -0.00079 0.00000 0.00089 0.00089 2.28699 R14 2.54787 -0.00023 0.00000 -0.01347 -0.01347 2.53440 R15 1.82757 0.00441 0.00000 -0.00119 -0.00119 1.82638 R16 1.83070 0.00276 0.00000 -0.00367 -0.00367 1.82703 R17 1.90870 0.00345 0.00000 0.00016 0.00016 1.90886 R18 1.89732 0.00410 0.00000 0.00603 0.00603 1.90335 R19 2.06532 0.00004 0.00000 0.00166 0.00166 2.06698 R20 2.06620 -0.00028 0.00000 -0.00192 -0.00192 2.06429 R21 2.06711 -0.00041 0.00000 -0.00111 -0.00111 2.06600 R22 1.83325 0.00546 0.00000 -0.00126 -0.00126 1.83199 A1 2.09332 -0.00198 0.00000 -0.00897 -0.00897 2.08435 A2 1.95869 -0.00170 0.00000 -0.00519 -0.00517 1.95352 A3 1.95252 0.00094 0.00000 -0.00921 -0.00923 1.94329 A4 1.81323 0.00424 0.00000 0.01794 0.01790 1.83113 A5 1.82079 -0.00084 0.00000 0.00534 0.00526 1.82605 A6 1.79596 -0.00027 0.00000 0.00364 0.00356 1.79952 A7 2.26092 0.00803 0.00000 0.03071 0.03071 2.29163 A8 2.04583 -0.00284 0.00000 0.00529 0.00528 2.05111 A9 2.18117 0.00492 0.00000 0.01221 0.01220 2.19337 A10 2.05579 -0.00209 0.00000 -0.01772 -0.01773 2.03807 A11 2.17605 -0.00067 0.00000 -0.01287 -0.01472 2.16133 A12 2.06567 -0.00151 0.00000 0.00078 -0.00121 2.06445 A13 2.04113 0.00217 0.00000 0.00930 0.00728 2.04841 A14 1.99619 -0.00093 0.00000 0.00750 0.00751 2.00370 A15 1.92715 -0.00042 0.00000 -0.00765 -0.00769 1.91946 A16 1.95414 0.00071 0.00000 -0.00839 -0.00842 1.94572 A17 1.84341 0.00037 0.00000 0.00479 0.00481 1.84821 A18 1.85656 0.00012 0.00000 0.00402 0.00404 1.86059 A19 1.87921 0.00020 0.00000 0.00048 0.00042 1.87963 A20 2.16093 -0.00006 0.00000 -0.00212 -0.00232 2.15861 A21 1.96128 -0.00082 0.00000 0.00484 0.00464 1.96592 A22 2.16087 0.00087 0.00000 -0.00322 -0.00342 2.15744 A23 1.91632 0.00036 0.00000 -0.00832 -0.00832 1.90800 A24 1.89804 -0.00057 0.00000 -0.01368 -0.01368 1.88436 A25 2.03299 -0.00109 0.00000 -0.01537 -0.01858 2.01441 A26 2.08835 0.00078 0.00000 -0.03339 -0.03655 2.05180 A27 2.03022 0.00043 0.00000 -0.02570 -0.02980 2.00042 A28 1.94421 -0.00049 0.00000 0.00220 0.00220 1.94641 A29 1.92836 -0.00003 0.00000 -0.00403 -0.00403 1.92433 A30 1.89606 -0.00097 0.00000 -0.00022 -0.00022 1.89584 A31 1.89310 -0.00003 0.00000 -0.00392 -0.00392 1.88919 A32 1.90519 0.00075 0.00000 0.00183 0.00183 1.90702 A33 1.89625 0.00082 0.00000 0.00429 0.00429 1.90054 A34 1.86712 -0.00125 0.00000 0.00107 0.00107 1.86819 D1 2.75427 -0.00023 0.00000 -0.04601 -0.04603 2.70823 D2 0.54986 -0.00027 0.00000 -0.04846 -0.04839 0.50147 D3 -1.32617 -0.00116 0.00000 -0.06042 -0.06046 -1.38663 D4 0.67018 -0.00066 0.00000 -0.12779 -0.12779 0.54239 D5 2.95702 -0.00114 0.00000 -0.12922 -0.12926 2.82776 D6 -1.43165 -0.00076 0.00000 -0.11640 -0.11636 -1.54801 D7 -0.38376 0.00087 0.00000 0.15710 0.15710 -0.22666 D8 -2.67208 0.00338 0.00000 0.17087 0.17089 -2.50119 D9 1.72231 -0.00084 0.00000 0.14848 0.14847 1.87077 D10 2.98519 -0.00224 0.00000 -0.06194 -0.06189 2.92330 D11 -0.18750 -0.00238 0.00000 -0.07055 -0.07060 -0.25810 D12 2.91987 -0.00047 0.00000 -0.07659 -0.07616 2.84371 D13 -0.19307 0.00033 0.00000 0.04325 0.04286 -0.15020 D14 -0.19293 -0.00048 0.00000 -0.06912 -0.06874 -0.26167 D15 2.97733 0.00033 0.00000 0.05071 0.05028 3.02761 D16 0.05496 -0.00130 0.00000 0.01642 0.01527 0.07022 D17 2.64879 -0.00095 0.00000 -0.13291 -0.13176 2.51704 D18 -3.11789 -0.00144 0.00000 0.00814 0.00698 -3.11091 D19 -0.52406 -0.00110 0.00000 -0.14120 -0.14004 -0.66410 D20 -2.11379 0.00050 0.00000 0.10766 0.10751 -2.00628 D21 -0.03771 0.00004 0.00000 0.11338 0.11320 0.07548 D22 2.05595 0.00048 0.00000 0.10322 0.10311 2.15907 D23 0.99951 -0.00035 0.00000 -0.01077 -0.01062 0.98889 D24 3.07559 -0.00081 0.00000 -0.00505 -0.00494 3.07065 D25 -1.11393 -0.00036 0.00000 -0.01520 -0.01502 -1.12896 D26 1.14598 -0.00018 0.00000 0.01083 0.01047 1.15645 D27 -0.95949 0.00020 0.00000 0.01704 0.01668 -0.94281 D28 -3.03804 -0.00018 0.00000 0.01432 0.01396 -3.02408 D29 -1.96918 0.00060 0.00000 0.12174 0.12210 -1.84708 D30 2.20854 0.00099 0.00000 0.12795 0.12831 2.33685 D31 0.12999 0.00060 0.00000 0.12523 0.12559 0.25558 D32 -2.46747 -0.00107 0.00000 -0.03294 -0.03294 -2.50041 D33 0.68893 -0.00020 0.00000 0.00344 0.00344 0.69237 D34 1.69298 -0.00024 0.00000 -0.03127 -0.03128 1.66170 D35 -1.43381 0.00062 0.00000 0.00510 0.00510 -1.42871 D36 -0.30098 -0.00069 0.00000 -0.03573 -0.03572 -0.33670 D37 2.85542 0.00018 0.00000 0.00065 0.00065 2.85607 D38 3.14020 -0.00071 0.00000 -0.01858 -0.01857 3.12163 D39 0.01341 0.00017 0.00000 0.01778 0.01776 0.03118 Item Value Threshold Converged? Maximum Force 0.011270 0.002500 NO RMS Force 0.002532 0.001667 NO Maximum Displacement 0.390689 0.010000 NO RMS Displacement 0.092925 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.479882 0.000000 3 N 2.669056 1.610144 0.000000 4 C 3.892748 2.659615 1.305906 0.000000 5 N 4.934569 3.847510 2.286245 1.367793 0.000000 6 C 6.261694 5.130655 3.628802 2.484932 1.448396 7 C 6.961708 6.046871 4.504346 3.560291 2.508358 8 O 8.149044 7.233277 5.673539 4.709038 3.570154 9 O 2.615523 1.673624 2.604011 3.036764 4.399579 10 O 2.578678 1.640767 2.572701 3.353128 4.406178 11 N 4.533281 3.181904 2.379173 1.368039 2.329839 12 C 5.006500 4.212036 2.673024 2.429084 1.461294 13 O 6.355060 5.652651 4.206617 3.520140 2.791176 14 H 6.404838 5.183903 3.861755 2.587082 2.091697 15 H 7.013287 5.827515 4.345316 3.230265 2.112049 16 H 2.655946 2.192128 3.427800 3.986971 5.343288 17 H 2.532523 2.146038 3.327537 4.252087 5.280833 18 H 4.152307 2.814515 2.568330 2.019436 3.224314 19 H 5.443560 4.033492 3.193218 2.039861 2.564086 20 H 4.658566 4.151576 2.695349 2.793354 2.122374 21 H 4.728939 3.947489 2.632713 2.690514 2.105703 22 H 6.091893 5.295206 3.746929 3.323742 2.085917 23 H 7.107929 6.514947 5.097828 4.480016 3.719697 6 7 8 9 10 6 C 0.000000 7 C 1.528548 0.000000 8 O 2.419251 1.210223 0.000000 9 O 5.373247 6.310803 7.495973 0.000000 10 O 5.683068 6.851492 7.966508 2.595835 0.000000 11 N 2.808428 3.966674 5.047785 2.806897 3.766486 12 C 2.485764 3.042217 3.921659 5.206264 4.690718 13 O 2.390257 1.341147 2.249513 5.906308 6.731878 14 H 1.093309 2.108828 2.925344 5.078976 5.762228 15 H 1.095705 2.119956 2.536656 6.147934 6.124973 16 H 6.327908 7.218651 8.409555 0.966481 2.985677 17 H 6.600095 7.720217 8.841707 3.124744 0.966822 18 H 3.815237 4.916378 6.015986 1.997437 3.400687 19 H 2.645567 3.965133 4.897762 3.640448 4.327053 20 H 3.129932 3.287361 4.208614 5.225523 4.920549 21 H 3.287715 4.076191 4.919851 5.149900 4.095473 22 H 2.506163 2.802244 3.381811 6.233138 5.686262 23 H 3.219340 1.870955 2.296795 6.768280 7.648132 11 12 13 14 15 11 N 0.000000 12 C 3.665265 0.000000 13 O 4.020663 3.218317 0.000000 14 H 2.342123 3.408581 2.786497 0.000000 15 H 3.524557 2.819461 3.269336 1.767516 0.000000 16 H 3.745650 6.080942 6.734799 6.014385 7.113898 17 H 4.696720 5.420545 7.532607 6.710501 7.041846 18 H 1.010125 4.442004 4.828270 3.302391 4.522919 19 H 1.007212 3.964147 4.324714 2.006712 3.116200 20 H 4.088240 1.093799 3.027131 3.985491 3.676645 21 H 3.950983 1.092373 4.288424 4.120235 3.443225 22 H 4.408034 1.093282 3.284912 3.576783 2.512101 23 H 4.962553 3.968793 0.969445 3.603150 3.970381 16 17 18 19 20 16 H 0.000000 17 H 3.246641 0.000000 18 H 2.877031 4.264162 0.000000 19 H 4.550385 5.283275 1.697761 0.000000 20 H 6.023347 5.552547 4.762773 4.586832 0.000000 21 H 5.979416 4.751501 4.596102 4.238128 1.771365 22 H 7.129216 6.421020 5.281549 4.519163 1.783460 23 H 7.559481 8.422892 5.746382 5.247206 3.663153 21 22 23 21 H 0.000000 22 H 1.778192 0.000000 23 H 5.054637 3.881351 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.301795 -1.018240 1.207063 2 15 0 2.533379 -0.196049 0.246027 3 7 0 0.956137 -0.462122 0.061428 4 6 0 -0.007894 0.319101 -0.345664 5 7 0 -1.208546 -0.262882 -0.646643 6 6 0 -2.453046 0.469019 -0.762373 7 6 0 -3.505348 0.114824 0.288182 8 8 0 -4.692709 0.066628 0.059072 9 8 0 2.658018 1.438666 0.582465 10 8 0 3.153221 -0.312438 -1.268689 11 7 0 0.062077 1.680780 -0.457316 12 6 0 -1.281796 -1.721961 -0.679869 13 8 0 -2.975825 -0.075296 1.505612 14 1 0 -2.267808 1.540765 -0.651151 15 1 0 -2.921587 0.311748 -1.740280 16 1 0 3.521083 1.618744 0.978416 17 1 0 4.021775 -0.732176 -1.204051 18 1 0 0.965276 2.086364 -0.257097 19 1 0 -0.430865 2.111526 -1.222784 20 1 0 -1.126774 -2.154211 0.312867 21 1 0 -0.519014 -2.123753 -1.350694 22 1 0 -2.268185 -2.013680 -1.050276 23 1 0 -3.709760 -0.275469 2.106522 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7133601 0.3144493 0.3082393 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 993.5340435014 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.25388794 A.U. after 13 cycles Convg = 0.8552D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008311197 RMS 0.002184715 Step number 10 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 5.34D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00258 0.01122 0.01378 0.01484 0.02097 Eigenvalues --- 0.02505 0.02836 0.03043 0.03179 0.04019 Eigenvalues --- 0.04545 0.04626 0.04804 0.05503 0.05531 Eigenvalues --- 0.06907 0.07651 0.07890 0.10660 0.13499 Eigenvalues --- 0.13757 0.14869 0.15392 0.15982 0.15994 Eigenvalues --- 0.15999 0.16015 0.16055 0.16157 0.16210 Eigenvalues --- 0.17618 0.21474 0.22049 0.22999 0.23939 Eigenvalues --- 0.24778 0.24971 0.25256 0.26628 0.27845 Eigenvalues --- 0.34162 0.34318 0.34421 0.34496 0.34883 Eigenvalues --- 0.37325 0.40710 0.42016 0.46337 0.52588 Eigenvalues --- 0.55877 0.61454 0.62477 0.66881 0.71955 Eigenvalues --- 0.76193 0.76600 0.77432 0.80321 0.94188 Eigenvalues --- 0.95960 0.99823 1.026831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.409 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.10222221 RMS(Int)= 0.00436991 Iteration 2 RMS(Cart)= 0.00585000 RMS(Int)= 0.00046056 Iteration 3 RMS(Cart)= 0.00002475 RMS(Int)= 0.00046021 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046021 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79657 0.00275 0.00000 0.00428 0.00428 2.80086 R2 3.04273 0.00806 0.00000 0.01002 0.01002 3.05276 R3 3.16269 -0.00827 0.00000 -0.02001 -0.02001 3.14269 R4 3.10060 -0.00167 0.00000 -0.01293 -0.01293 3.08767 R5 2.46780 -0.00375 0.00000 -0.01030 -0.01030 2.45751 R6 2.58475 0.00311 0.00000 0.00816 0.00816 2.59291 R7 2.58522 0.00831 0.00000 0.02587 0.02587 2.61109 R8 2.73707 0.00087 0.00000 0.00558 0.00558 2.74265 R9 2.76145 0.00129 0.00000 0.00264 0.00264 2.76409 R10 2.88854 0.00057 0.00000 0.00166 0.00166 2.89020 R11 2.06605 -0.00082 0.00000 -0.00292 -0.00292 2.06313 R12 2.07058 -0.00000 0.00000 -0.00227 -0.00227 2.06831 R13 2.28699 -0.00001 0.00000 -0.00022 -0.00022 2.28677 R14 2.53440 0.00550 0.00000 -0.00056 -0.00056 2.53384 R15 1.82638 0.00492 0.00000 0.00700 0.00700 1.83338 R16 1.82703 0.00459 0.00000 0.00489 0.00489 1.83192 R17 1.90886 0.00435 0.00000 0.00883 0.00883 1.91769 R18 1.90335 0.00293 0.00000 0.00928 0.00928 1.91263 R19 2.06698 0.00007 0.00000 0.00141 0.00141 2.06839 R20 2.06429 -0.00010 0.00000 -0.00192 -0.00192 2.06237 R21 2.06600 0.00015 0.00000 -0.00031 -0.00031 2.06570 R22 1.83199 0.00614 0.00000 0.00899 0.00899 1.84097 A1 2.08435 -0.00045 0.00000 -0.00874 -0.00874 2.07561 A2 1.95352 0.00001 0.00000 -0.00447 -0.00448 1.94904 A3 1.94329 0.00154 0.00000 0.00520 0.00520 1.94850 A4 1.83113 -0.00067 0.00000 0.00509 0.00508 1.83621 A5 1.82605 -0.00057 0.00000 0.00104 0.00103 1.82709 A6 1.79952 0.00010 0.00000 0.00383 0.00382 1.80333 A7 2.29163 -0.00261 0.00000 0.00266 0.00266 2.29428 A8 2.05111 -0.00006 0.00000 0.00417 0.00417 2.05528 A9 2.19337 -0.00272 0.00000 -0.00918 -0.00918 2.18418 A10 2.03807 0.00278 0.00000 0.00496 0.00496 2.04303 A11 2.16133 0.00176 0.00000 -0.00160 -0.00327 2.15806 A12 2.06445 -0.00112 0.00000 -0.00876 -0.01034 2.05412 A13 2.04841 -0.00071 0.00000 -0.00281 -0.00444 2.04398 A14 2.00370 -0.00151 0.00000 -0.00466 -0.00467 1.99903 A15 1.91946 0.00026 0.00000 -0.00525 -0.00527 1.91420 A16 1.94572 0.00097 0.00000 0.00130 0.00130 1.94702 A17 1.84821 0.00001 0.00000 -0.00117 -0.00120 1.84701 A18 1.86059 0.00009 0.00000 0.00256 0.00256 1.86315 A19 1.87963 0.00021 0.00000 0.00814 0.00814 1.88777 A20 2.15861 -0.00022 0.00000 -0.00026 -0.00026 2.15835 A21 1.96592 -0.00185 0.00000 -0.00530 -0.00530 1.96063 A22 2.15744 0.00211 0.00000 0.00553 0.00553 2.16297 A23 1.90800 0.00076 0.00000 -0.00342 -0.00342 1.90458 A24 1.88436 0.00024 0.00000 -0.01156 -0.01156 1.87280 A25 2.01441 -0.00255 0.00000 -0.03568 -0.03728 1.97713 A26 2.05180 0.00177 0.00000 -0.01473 -0.01629 2.03551 A27 2.00042 0.00066 0.00000 -0.01749 -0.01972 1.98070 A28 1.94641 -0.00040 0.00000 -0.00173 -0.00174 1.94467 A29 1.92433 -0.00008 0.00000 -0.00493 -0.00495 1.91939 A30 1.89584 -0.00102 0.00000 -0.00627 -0.00628 1.88956 A31 1.88919 0.00022 0.00000 -0.00052 -0.00054 1.88865 A32 1.90702 0.00070 0.00000 0.00616 0.00615 1.91317 A33 1.90054 0.00063 0.00000 0.00772 0.00771 1.90826 A34 1.86819 -0.00098 0.00000 -0.00547 -0.00547 1.86272 D1 2.70823 -0.00168 0.00000 -0.06670 -0.06670 2.64153 D2 0.50147 -0.00075 0.00000 -0.05862 -0.05861 0.44286 D3 -1.38663 -0.00041 0.00000 -0.06504 -0.06504 -1.45167 D4 0.54239 0.00043 0.00000 -0.09909 -0.09909 0.44330 D5 2.82776 -0.00065 0.00000 -0.10958 -0.10959 2.71817 D6 -1.54801 -0.00146 0.00000 -0.10532 -0.10531 -1.65332 D7 -0.22666 0.00036 0.00000 0.12841 0.12841 -0.09825 D8 -2.50119 0.00031 0.00000 0.13522 0.13523 -2.36597 D9 1.87077 0.00119 0.00000 0.12796 0.12796 1.99873 D10 2.92330 -0.00092 0.00000 -0.06740 -0.06740 2.85590 D11 -0.25810 -0.00080 0.00000 -0.06896 -0.06896 -0.32706 D12 2.84371 -0.00080 0.00000 -0.08733 -0.08724 2.75646 D13 -0.15020 -0.00011 0.00000 0.02048 0.02038 -0.12982 D14 -0.26167 -0.00079 0.00000 -0.08557 -0.08548 -0.34714 D15 3.02761 -0.00010 0.00000 0.02223 0.02215 3.04975 D16 0.07022 -0.00061 0.00000 -0.00883 -0.00954 0.06068 D17 2.51704 -0.00055 0.00000 -0.10943 -0.10872 2.40831 D18 -3.11091 -0.00055 0.00000 -0.01040 -0.01111 -3.12202 D19 -0.66410 -0.00049 0.00000 -0.11101 -0.11029 -0.77439 D20 -2.00628 0.00043 0.00000 0.08175 0.08181 -1.92446 D21 0.07548 -0.00039 0.00000 0.07324 0.07333 0.14881 D22 2.15907 0.00067 0.00000 0.08080 0.08087 2.23993 D23 0.98889 -0.00029 0.00000 -0.02561 -0.02570 0.96319 D24 3.07065 -0.00111 0.00000 -0.03412 -0.03418 3.03647 D25 -1.12896 -0.00005 0.00000 -0.02656 -0.02664 -1.15560 D26 1.15645 0.00014 0.00000 0.01681 0.01695 1.17341 D27 -0.94281 0.00018 0.00000 0.02193 0.02207 -0.92074 D28 -3.02408 0.00009 0.00000 0.01927 0.01940 -3.00467 D29 -1.84708 0.00057 0.00000 0.11746 0.11732 -1.72975 D30 2.33685 0.00061 0.00000 0.12257 0.12243 2.45928 D31 0.25558 0.00052 0.00000 0.11991 0.11977 0.37535 D32 -2.50041 -0.00016 0.00000 -0.03074 -0.03074 -2.53115 D33 0.69237 -0.00102 0.00000 -0.03042 -0.03042 0.66195 D34 1.66170 0.00044 0.00000 -0.02040 -0.02040 1.64129 D35 -1.42871 -0.00043 0.00000 -0.02008 -0.02008 -1.44879 D36 -0.33670 0.00015 0.00000 -0.03026 -0.03026 -0.36696 D37 2.85607 -0.00072 0.00000 -0.02993 -0.02994 2.82613 D38 3.12163 0.00012 0.00000 -0.00887 -0.00887 3.11275 D39 0.03118 -0.00067 0.00000 -0.00835 -0.00835 0.02282 Item Value Threshold Converged? Maximum Force 0.008311 0.002500 NO RMS Force 0.002185 0.001667 NO Maximum Displacement 0.394377 0.010000 NO RMS Displacement 0.103157 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.482149 0.000000 3 N 2.668792 1.615449 0.000000 4 C 3.879257 2.661272 1.300457 0.000000 5 N 4.939639 3.849045 2.288234 1.372111 0.000000 6 C 6.241221 5.133369 3.619459 2.489163 1.451349 7 C 6.863822 5.994395 4.437523 3.527771 2.507811 8 O 8.057643 7.189817 5.619078 4.686489 3.576744 9 O 2.604412 1.663037 2.604760 3.030178 4.400434 10 O 2.579276 1.633927 2.572470 3.381905 4.390854 11 N 4.501163 3.189125 2.380984 1.381730 2.348755 12 C 5.015732 4.196053 2.666168 2.426423 1.462693 13 O 6.173474 5.535228 4.071880 3.443204 2.770668 14 H 6.369619 5.188337 3.847519 2.586754 2.089344 15 H 7.034818 5.860279 4.368577 3.258083 2.114621 16 H 2.616928 2.182693 3.414394 3.968355 5.333561 17 H 2.512365 2.133473 3.286493 4.251552 5.221868 18 H 4.066748 2.787935 2.535541 2.011816 3.230050 19 H 5.375660 3.982104 3.171088 2.046232 2.603860 20 H 4.695492 4.169072 2.706207 2.794025 2.122953 21 H 4.704475 3.881139 2.594711 2.671339 2.102630 22 H 6.102391 5.274072 3.738665 3.319676 2.082440 23 H 6.902143 6.386808 4.959847 4.406465 3.708375 6 7 8 9 10 6 C 0.000000 7 C 1.529428 0.000000 8 O 2.419789 1.210104 0.000000 9 O 5.384654 6.310489 7.494677 0.000000 10 O 5.713913 6.818008 7.951256 2.586077 0.000000 11 N 2.836329 3.965825 5.049700 2.783479 3.866074 12 C 2.486112 3.023544 3.922502 5.195294 4.609368 13 O 2.386570 1.340851 2.252458 5.889639 6.617923 14 H 1.091763 2.107568 2.916600 5.092913 5.830295 15 H 1.094502 2.121789 2.543783 6.162842 6.192412 16 H 6.320296 7.178683 8.368585 0.970183 3.027519 17 H 6.590173 7.626552 8.764062 3.167637 0.969408 18 H 3.841397 4.897526 6.004212 1.932902 3.518953 19 H 2.765391 4.088496 5.031337 3.531949 4.344809 20 H 3.081190 3.181437 4.111410 5.268413 4.862627 21 H 3.318483 4.076293 4.956350 5.069204 3.955174 22 H 2.517075 2.844090 3.444870 6.217269 5.586267 23 H 3.218886 1.870514 2.297872 6.750061 7.522836 11 12 13 14 15 11 N 0.000000 12 C 3.681019 0.000000 13 O 3.989115 3.156209 0.000000 14 H 2.364931 3.404687 2.790118 0.000000 15 H 3.573689 2.830697 3.263658 1.770532 0.000000 16 H 3.709993 6.061025 6.662067 6.006330 7.122711 17 H 4.793009 5.268514 7.347258 6.753858 7.071658 18 H 1.014797 4.434680 4.759624 3.335382 4.583138 19 H 1.012121 3.995160 4.419031 2.156316 3.241062 20 H 4.097822 1.094545 2.873983 3.937582 3.637337 21 H 3.956873 1.091357 4.209861 4.140717 3.517307 22 H 4.423528 1.093119 3.306153 3.582611 2.506217 23 H 4.928536 3.918024 0.974200 3.604943 3.969440 16 17 18 19 20 16 H 0.000000 17 H 3.358923 0.000000 18 H 2.805280 4.392941 0.000000 19 H 4.445647 5.308050 1.694945 0.000000 20 H 6.045111 5.413444 4.746282 4.616618 0.000000 21 H 5.901914 4.537071 4.572430 4.242810 1.770803 22 H 7.106572 6.247305 5.279258 4.557299 1.787824 23 H 7.476814 8.216781 5.670090 5.348299 3.510737 21 22 23 21 H 0.000000 22 H 1.782118 0.000000 23 H 4.986567 3.922269 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.237249 -0.966817 1.286368 2 15 0 2.511794 -0.195768 0.249082 3 7 0 0.924118 -0.432241 0.067309 4 6 0 -0.021755 0.357161 -0.349056 5 7 0 -1.213195 -0.213357 -0.720093 6 6 0 -2.472542 0.507082 -0.757830 7 6 0 -3.475380 0.089962 0.318960 8 8 0 -4.672674 0.061546 0.145660 9 8 0 2.686433 1.443528 0.467954 10 8 0 3.140788 -0.446219 -1.237981 11 7 0 0.059601 1.735352 -0.405173 12 6 0 -1.278470 -1.673397 -0.779207 13 8 0 -2.882249 -0.178409 1.491160 14 1 0 -2.291653 1.572082 -0.599710 15 1 0 -2.976323 0.386071 -1.721934 16 1 0 3.511310 1.613820 0.949444 17 1 0 3.934201 -0.992103 -1.127259 18 1 0 0.969784 2.094694 -0.136374 19 1 0 -0.321260 2.178957 -1.231338 20 1 0 -1.187411 -2.118268 0.216698 21 1 0 -0.467450 -2.057977 -1.400016 22 1 0 -2.237611 -1.955830 -1.221011 23 1 0 -3.591652 -0.407083 2.118473 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6900762 0.3187690 0.3125366 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 995.4366445102 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.25516454 A.U. after 13 cycles Convg = 0.4193D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007504092 RMS 0.001632802 Step number 11 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.30D-01 RLast= 4.70D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00283 0.01113 0.01375 0.01538 0.02168 Eigenvalues --- 0.02523 0.02859 0.02994 0.03257 0.04011 Eigenvalues --- 0.04473 0.04651 0.05112 0.05504 0.05582 Eigenvalues --- 0.06902 0.07699 0.07945 0.10637 0.13589 Eigenvalues --- 0.13673 0.14730 0.15402 0.15743 0.15990 Eigenvalues --- 0.16000 0.16006 0.16066 0.16142 0.16210 Eigenvalues --- 0.17460 0.21517 0.21665 0.23019 0.23920 Eigenvalues --- 0.24487 0.24917 0.25138 0.26540 0.32158 Eigenvalues --- 0.34180 0.34389 0.34492 0.34687 0.34927 Eigenvalues --- 0.38092 0.40872 0.41878 0.46243 0.54740 Eigenvalues --- 0.56251 0.60364 0.62053 0.63757 0.70352 Eigenvalues --- 0.75852 0.76837 0.77466 0.82630 0.92960 Eigenvalues --- 0.95127 0.99496 1.022731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.879 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.15891 -0.15891 Cosine: 0.879 > 0.500 Length: 1.138 GDIIS step was calculated using 2 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.07829097 RMS(Int)= 0.00243879 Iteration 2 RMS(Cart)= 0.00309207 RMS(Int)= 0.00028412 Iteration 3 RMS(Cart)= 0.00000785 RMS(Int)= 0.00028406 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028406 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80086 0.00058 0.00068 0.00150 0.00218 2.80304 R2 3.05276 0.00750 0.00159 0.01284 0.01443 3.06719 R3 3.14269 -0.00355 -0.00318 -0.00728 -0.01046 3.13223 R4 3.08767 0.00086 -0.00205 -0.00204 -0.00409 3.08358 R5 2.45751 0.00208 -0.00164 -0.00116 -0.00279 2.45472 R6 2.59291 -0.00204 0.00130 -0.00190 -0.00060 2.59231 R7 2.61109 0.00106 0.00411 0.00976 0.01387 2.62496 R8 2.74265 -0.00073 0.00089 -0.00105 -0.00016 2.74249 R9 2.76409 0.00106 0.00042 0.00293 0.00335 2.76744 R10 2.89020 0.00081 0.00026 0.00309 0.00336 2.89356 R11 2.06313 0.00080 -0.00046 0.00129 0.00082 2.06396 R12 2.06831 0.00032 -0.00036 -0.00009 -0.00045 2.06786 R13 2.28677 -0.00006 -0.00004 -0.00075 -0.00079 2.28598 R14 2.53384 0.00623 -0.00009 0.00685 0.00676 2.54060 R15 1.83338 0.00148 0.00111 0.00343 0.00454 1.83792 R16 1.83192 0.00230 0.00078 0.00410 0.00487 1.83679 R17 1.91769 0.00098 0.00140 0.00403 0.00543 1.92312 R18 1.91263 0.00031 0.00147 0.00296 0.00443 1.91706 R19 2.06839 -0.00016 0.00022 0.00020 0.00042 2.06881 R20 2.06237 0.00004 -0.00031 -0.00096 -0.00127 2.06110 R21 2.06570 0.00036 -0.00005 0.00140 0.00135 2.06705 R22 1.84097 0.00189 0.00143 0.00443 0.00586 1.84683 A1 2.07561 -0.00070 -0.00139 -0.00359 -0.00497 2.07064 A2 1.94904 -0.00055 -0.00071 -0.00228 -0.00299 1.94605 A3 1.94850 0.00106 0.00083 0.00424 0.00506 1.95356 A4 1.83621 0.00211 0.00081 0.00992 0.01073 1.84694 A5 1.82709 -0.00088 0.00016 -0.00293 -0.00276 1.82432 A6 1.80333 -0.00111 0.00061 -0.00558 -0.00497 1.79837 A7 2.29428 0.00384 0.00042 0.01085 0.01127 2.30556 A8 2.05528 0.00159 0.00066 0.01198 0.01262 2.06790 A9 2.18418 0.00472 -0.00146 0.01354 0.01206 2.19624 A10 2.04303 -0.00632 0.00079 -0.02595 -0.02518 2.01784 A11 2.15806 -0.00342 -0.00052 -0.01744 -0.01890 2.13916 A12 2.05412 0.00248 -0.00164 0.00801 0.00515 2.05926 A13 2.04398 0.00091 -0.00071 -0.00312 -0.00493 2.03904 A14 1.99903 0.00089 -0.00074 0.00191 0.00116 2.00019 A15 1.91420 -0.00089 -0.00084 -0.00950 -0.01034 1.90386 A16 1.94702 -0.00014 0.00021 -0.00210 -0.00190 1.94512 A17 1.84701 0.00018 -0.00019 0.00515 0.00495 1.85196 A18 1.86315 -0.00022 0.00041 0.00191 0.00232 1.86547 A19 1.88777 0.00020 0.00129 0.00340 0.00467 1.89244 A20 2.15835 0.00008 -0.00004 0.00215 0.00208 2.16043 A21 1.96063 -0.00004 -0.00084 -0.00195 -0.00282 1.95780 A22 2.16297 0.00000 0.00088 0.00047 0.00132 2.16429 A23 1.90458 0.00063 -0.00054 -0.00412 -0.00466 1.89992 A24 1.87280 0.00148 -0.00184 0.00029 -0.00154 1.87126 A25 1.97713 0.00031 -0.00592 -0.01345 -0.02018 1.95696 A26 2.03551 -0.00009 -0.00259 -0.01276 -0.01613 2.01938 A27 1.98070 0.00042 -0.00313 -0.00796 -0.01228 1.96842 A28 1.94467 0.00021 -0.00028 0.00325 0.00297 1.94764 A29 1.91939 -0.00009 -0.00079 -0.00347 -0.00427 1.91512 A30 1.88956 -0.00007 -0.00100 -0.00354 -0.00455 1.88501 A31 1.88865 0.00016 -0.00009 0.00257 0.00248 1.89113 A32 1.91317 -0.00011 0.00098 0.00088 0.00186 1.91504 A33 1.90826 -0.00012 0.00123 0.00030 0.00151 1.90976 A34 1.86272 0.00013 -0.00087 0.00021 -0.00066 1.86207 D1 2.64153 -0.00022 -0.01060 -0.04673 -0.05734 2.58420 D2 0.44286 -0.00082 -0.00931 -0.04971 -0.05903 0.38383 D3 -1.45167 -0.00004 -0.01034 -0.04612 -0.05645 -1.50812 D4 0.44330 -0.00036 -0.01575 -0.07665 -0.09239 0.35090 D5 2.71817 -0.00005 -0.01741 -0.07536 -0.09277 2.62540 D6 -1.65332 -0.00069 -0.01673 -0.07720 -0.09395 -1.74727 D7 -0.09825 0.00020 0.02041 0.08934 0.10975 0.01150 D8 -2.36597 0.00101 0.02149 0.09320 0.11470 -2.25127 D9 1.99873 -0.00058 0.02033 0.08544 0.10577 2.10450 D10 2.85590 0.00065 -0.01071 -0.00362 -0.01423 2.84167 D11 -0.32706 0.00025 -0.01096 -0.01698 -0.02804 -0.35510 D12 2.75646 0.00011 -0.01386 -0.04112 -0.05487 2.70159 D13 -0.12982 0.00006 0.00324 0.01729 0.02048 -0.10934 D14 -0.34714 0.00024 -0.01358 -0.02972 -0.04325 -0.39040 D15 3.04975 0.00018 0.00352 0.02869 0.03210 3.08185 D16 0.06068 0.00010 -0.00152 0.01219 0.01025 0.07092 D17 2.40831 0.00100 -0.01728 -0.02942 -0.04631 2.36200 D18 -3.12202 -0.00014 -0.00177 -0.00028 -0.00243 -3.12445 D19 -0.77439 0.00077 -0.01753 -0.04189 -0.05899 -0.83338 D20 -1.92446 0.00004 0.01300 0.07438 0.08712 -1.83734 D21 0.14881 0.00021 0.01165 0.07542 0.08681 0.23562 D22 2.23993 -0.00022 0.01285 0.07206 0.08466 2.32459 D23 0.96319 0.00031 -0.00408 0.01781 0.01398 0.97717 D24 3.03647 0.00049 -0.00543 0.01884 0.01367 3.05013 D25 -1.15560 0.00006 -0.00423 0.01549 0.01152 -1.14408 D26 1.17341 0.00016 0.00269 0.04016 0.04264 1.21604 D27 -0.92074 -0.00013 0.00351 0.03714 0.04044 -0.88030 D28 -3.00467 0.00011 0.00308 0.04095 0.04380 -2.96087 D29 -1.72975 0.00077 0.01864 0.09699 0.11585 -1.61390 D30 2.45928 0.00049 0.01946 0.09397 0.11365 2.57294 D31 0.37535 0.00072 0.01903 0.09777 0.11702 0.49237 D32 -2.53115 -0.00005 -0.00488 -0.01607 -0.02096 -2.55211 D33 0.66195 -0.00075 -0.00483 -0.02998 -0.03482 0.62713 D34 1.64129 0.00040 -0.00324 -0.00892 -0.01216 1.62914 D35 -1.44879 -0.00030 -0.00319 -0.02284 -0.02602 -1.47482 D36 -0.36696 0.00019 -0.00481 -0.01606 -0.02087 -0.38784 D37 2.82613 -0.00051 -0.00476 -0.02997 -0.03474 2.79140 D38 3.11275 0.00019 -0.00141 0.00064 -0.00077 3.11198 D39 0.02282 -0.00051 -0.00133 -0.01337 -0.01470 0.00813 Item Value Threshold Converged? Maximum Force 0.007504 0.002500 NO RMS Force 0.001633 0.001667 YES Maximum Displacement 0.258379 0.010000 NO RMS Displacement 0.078926 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.483303 0.000000 3 N 2.672523 1.623085 0.000000 4 C 3.876148 2.673702 1.298979 0.000000 5 N 4.949724 3.863715 2.295365 1.371794 0.000000 6 C 6.216440 5.131876 3.607318 2.476112 1.451264 7 C 6.769248 5.939036 4.381876 3.480709 2.510190 8 O 7.964224 7.141529 5.571731 4.647584 3.583673 9 O 2.598018 1.657502 2.617000 3.049539 4.418379 10 O 2.582785 1.631760 2.574032 3.414973 4.408385 11 N 4.506976 3.227631 2.393664 1.389070 2.336422 12 C 5.052086 4.222427 2.686045 2.431452 1.464465 13 O 6.005863 5.417139 3.962338 3.360780 2.759567 14 H 6.324897 5.170896 3.822444 2.562630 2.082187 15 H 7.047564 5.893499 4.383216 3.269946 2.113037 16 H 2.587255 2.176077 3.408064 3.966603 5.332898 17 H 2.513611 2.132186 3.252543 4.254224 5.194706 18 H 4.059219 2.819355 2.536244 2.007486 3.216504 19 H 5.365388 3.991353 3.165354 2.044733 2.590668 20 H 4.783489 4.247891 2.771404 2.820008 2.126766 21 H 4.706606 3.867658 2.575648 2.658890 2.100620 22 H 6.140632 5.291701 3.753820 3.318610 2.081185 23 H 6.707601 6.254351 4.846307 4.325306 3.704091 6 7 8 9 10 6 C 0.000000 7 C 1.531206 0.000000 8 O 2.422373 1.209688 0.000000 9 O 5.391291 6.277843 7.462051 0.000000 10 O 5.747166 6.799560 7.951927 2.574946 0.000000 11 N 2.795150 3.882440 4.967606 2.829796 3.963706 12 C 2.483794 3.028429 3.935892 5.221279 4.613330 13 O 2.388720 1.344428 2.256088 5.822225 6.522635 14 H 1.092199 2.113188 2.918834 5.085151 5.855465 15 H 1.094265 2.124911 2.552824 6.193281 6.271314 16 H 6.297101 7.094865 8.282019 0.972584 3.059986 17 H 6.580976 7.552542 8.706575 3.202259 0.971987 18 H 3.800216 4.800716 5.907396 1.976436 3.627364 19 H 2.761921 4.065750 5.015118 3.531437 4.411912 20 H 3.031347 3.097833 4.019010 5.354108 4.908588 21 H 3.340682 4.090332 4.997337 5.047703 3.924385 22 H 2.534639 2.932378 3.545159 6.231253 5.568311 23 H 3.223934 1.875428 2.302591 6.669376 7.416774 11 12 13 14 15 11 N 0.000000 12 C 3.680792 0.000000 13 O 3.885844 3.138139 0.000000 14 H 2.298992 3.399571 2.807865 0.000000 15 H 3.566312 2.820484 3.263155 1.773681 0.000000 16 H 3.731093 6.073098 6.529594 5.966781 7.134054 17 H 4.883570 5.207325 7.189166 6.751234 7.107675 18 H 1.017669 4.434978 4.629453 3.270638 4.581064 19 H 1.014465 3.988278 4.381171 2.134522 3.266916 20 H 4.109510 1.094770 2.778725 3.904012 3.570889 21 H 3.960043 1.090685 4.162858 4.146685 3.567041 22 H 4.409421 1.093835 3.390526 3.591715 2.482489 23 H 4.818625 3.910465 0.977300 3.622449 3.973724 16 17 18 19 20 16 H 0.000000 17 H 3.453310 0.000000 18 H 2.821664 4.512045 0.000000 19 H 4.440108 5.374815 1.692434 0.000000 20 H 6.107100 5.389538 4.766229 4.620457 0.000000 21 H 5.878646 4.436085 4.569660 4.241183 1.772031 22 H 7.110280 6.164053 5.266861 4.531529 1.789766 23 H 7.320478 8.040805 5.526375 5.309372 3.413458 21 22 23 21 H 0.000000 22 H 1.783106 0.000000 23 H 4.950422 4.030648 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.187975 -0.847699 1.391315 2 15 0 2.498959 -0.172138 0.264788 3 7 0 0.907597 -0.420937 0.064616 4 6 0 -0.041455 0.337779 -0.394727 5 7 0 -1.220525 -0.249225 -0.778184 6 6 0 -2.482178 0.467875 -0.791059 7 6 0 -3.432906 0.105852 0.353339 8 8 0 -4.637784 0.088661 0.246944 9 8 0 2.694349 1.472450 0.331625 10 8 0 3.158686 -0.563014 -1.175566 11 7 0 -0.004036 1.723544 -0.482880 12 6 0 -1.291636 -1.711962 -0.778870 13 8 0 -2.775616 -0.144594 1.499085 14 1 0 -2.285702 1.537937 -0.694811 15 1 0 -3.028849 0.299073 -1.723835 16 1 0 3.465528 1.675015 0.888554 17 1 0 3.884281 -1.185519 -1.000186 18 1 0 0.898060 2.101290 -0.201487 19 1 0 -0.340466 2.118176 -1.354786 20 1 0 -1.277747 -2.116453 0.238340 21 1 0 -0.439851 -2.121724 -1.323069 22 1 0 -2.218622 -2.005136 -1.280089 23 1 0 -3.454113 -0.337962 2.175373 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573527 0.3224795 0.3170529 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 996.1516677360 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.25567774 A.U. after 13 cycles Convg = 0.3238D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003591459 RMS 0.000889820 Step number 12 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.72D-01 RLast= 4.02D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00267 0.01110 0.01372 0.01542 0.02201 Eigenvalues --- 0.02525 0.02882 0.03106 0.03459 0.03948 Eigenvalues --- 0.04286 0.04652 0.05318 0.05507 0.05662 Eigenvalues --- 0.06979 0.07695 0.07987 0.10685 0.13566 Eigenvalues --- 0.13759 0.14593 0.15513 0.15740 0.15989 Eigenvalues --- 0.15999 0.16015 0.16142 0.16166 0.16227 Eigenvalues --- 0.17294 0.21285 0.21724 0.22972 0.23778 Eigenvalues --- 0.24116 0.24790 0.25172 0.26801 0.33510 Eigenvalues --- 0.34173 0.34399 0.34493 0.34859 0.35519 Eigenvalues --- 0.38303 0.41303 0.41759 0.46720 0.54952 Eigenvalues --- 0.56394 0.60889 0.62569 0.62905 0.69401 Eigenvalues --- 0.76309 0.76797 0.77725 0.84723 0.92768 Eigenvalues --- 0.95088 0.99798 1.025201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.211 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.95155 0.04269 0.00576 Cosine: 0.978 > 0.840 Length: 1.024 GDIIS step was calculated using 3 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.02323972 RMS(Int)= 0.00024131 Iteration 2 RMS(Cart)= 0.00030726 RMS(Int)= 0.00001744 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001744 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80304 -0.00053 -0.00013 -0.00005 -0.00018 2.80286 R2 3.06719 0.00239 -0.00076 0.00780 0.00705 3.07423 R3 3.13223 -0.00188 0.00062 -0.00228 -0.00166 3.13057 R4 3.08358 0.00120 0.00027 0.00181 0.00209 3.08567 R5 2.45472 -0.00133 0.00019 -0.00064 -0.00045 2.45427 R6 2.59231 0.00099 -0.00002 0.00096 0.00094 2.59325 R7 2.62496 -0.00048 -0.00082 0.00199 0.00117 2.62613 R8 2.74249 0.00123 -0.00002 0.00217 0.00214 2.74463 R9 2.76744 -0.00037 -0.00018 0.00011 -0.00006 2.76737 R10 2.89356 0.00013 -0.00017 0.00127 0.00110 2.89466 R11 2.06396 -0.00024 -0.00002 -0.00022 -0.00025 2.06371 R12 2.06786 0.00019 0.00003 0.00053 0.00056 2.06842 R13 2.28598 -0.00015 0.00004 -0.00051 -0.00048 2.28550 R14 2.54060 0.00359 -0.00032 0.00630 0.00597 2.54657 R15 1.83792 -0.00082 -0.00026 0.00033 0.00007 1.83799 R16 1.83679 -0.00018 -0.00026 0.00132 0.00106 1.83785 R17 1.92312 -0.00069 -0.00031 0.00032 0.00000 1.92312 R18 1.91706 -0.00103 -0.00027 -0.00052 -0.00079 1.91627 R19 2.06881 -0.00005 -0.00003 -0.00011 -0.00013 2.06868 R20 2.06110 0.00006 0.00007 -0.00011 -0.00004 2.06106 R21 2.06705 0.00002 -0.00006 0.00066 0.00060 2.06765 R22 1.84683 -0.00099 -0.00034 0.00033 -0.00001 1.84682 A1 2.07064 -0.00074 0.00029 -0.00434 -0.00406 2.06658 A2 1.94605 0.00094 0.00017 0.00381 0.00398 1.95004 A3 1.95356 0.00073 -0.00028 0.00486 0.00459 1.95814 A4 1.84694 -0.00022 -0.00055 0.00387 0.00331 1.85025 A5 1.82432 0.00001 0.00013 -0.00232 -0.00219 1.82213 A6 1.79837 -0.00083 0.00022 -0.00665 -0.00643 1.79194 A7 2.30556 -0.00271 -0.00056 -0.00192 -0.00249 2.30307 A8 2.06790 -0.00055 -0.00064 -0.00072 -0.00140 2.06650 A9 2.19624 -0.00222 -0.00053 0.00110 0.00053 2.19677 A10 2.01784 0.00280 0.00119 0.00035 0.00151 2.01935 A11 2.13916 0.00131 0.00093 0.00041 0.00139 2.14055 A12 2.05926 -0.00061 -0.00019 0.00037 0.00024 2.05951 A13 2.03904 -0.00066 0.00026 -0.00420 -0.00388 2.03516 A14 2.00019 0.00138 -0.00003 0.00495 0.00492 2.00511 A15 1.90386 0.00053 0.00053 0.00423 0.00476 1.90861 A16 1.94512 -0.00069 0.00008 -0.00395 -0.00386 1.94126 A17 1.85196 -0.00087 -0.00023 -0.00094 -0.00120 1.85076 A18 1.86547 -0.00038 -0.00013 -0.00279 -0.00291 1.86255 A19 1.89244 -0.00006 -0.00027 -0.00177 -0.00204 1.89040 A20 2.16043 0.00003 -0.00010 0.00099 0.00089 2.16132 A21 1.95780 0.00060 0.00017 0.00066 0.00082 1.95863 A22 2.16429 -0.00063 -0.00010 -0.00147 -0.00157 2.16272 A23 1.89992 -0.00020 0.00025 -0.00346 -0.00321 1.89671 A24 1.87126 0.00149 0.00014 0.00852 0.00866 1.87992 A25 1.95696 0.00084 0.00119 0.00359 0.00483 1.96178 A26 2.01938 -0.00002 0.00088 -0.00225 -0.00133 2.01805 A27 1.96842 -0.00024 0.00071 -0.00139 -0.00061 1.96781 A28 1.94764 -0.00019 -0.00013 0.00019 0.00006 1.94770 A29 1.91512 -0.00017 0.00024 -0.00140 -0.00116 1.91396 A30 1.88501 0.00068 0.00026 0.00154 0.00180 1.88681 A31 1.89113 0.00020 -0.00012 0.00202 0.00190 1.89303 A32 1.91504 -0.00027 -0.00013 -0.00116 -0.00128 1.91376 A33 1.90976 -0.00026 -0.00012 -0.00126 -0.00137 1.90839 A34 1.86207 0.00001 0.00006 -0.00087 -0.00081 1.86126 D1 2.58420 -0.00048 0.00316 -0.02361 -0.02045 2.56375 D2 0.38383 -0.00101 0.00320 -0.02896 -0.02576 0.35807 D3 -1.50812 -0.00002 0.00311 -0.02215 -0.01904 -1.52716 D4 0.35090 0.00029 0.00505 -0.02551 -0.02047 0.33043 D5 2.62540 -0.00017 0.00513 -0.02548 -0.02034 2.60506 D6 -1.74727 -0.00055 0.00516 -0.02923 -0.02407 -1.77134 D7 0.01150 -0.00060 -0.00606 0.02383 0.01777 0.02927 D8 -2.25127 -0.00015 -0.00634 0.02780 0.02147 -2.22980 D9 2.10450 0.00039 -0.00586 0.02680 0.02093 2.12544 D10 2.84167 0.00085 0.00108 0.02066 0.02174 2.86341 D11 -0.35510 0.00161 0.00176 0.03729 0.03904 -0.31606 D12 2.70159 0.00000 0.00316 -0.00856 -0.00541 2.69618 D13 -0.10934 -0.00000 -0.00111 0.00422 0.00312 -0.10622 D14 -0.39040 -0.00053 0.00259 -0.02353 -0.02095 -0.41135 D15 3.08185 -0.00054 -0.00168 -0.01075 -0.01242 3.06944 D16 0.07092 -0.00001 -0.00044 0.00141 0.00098 0.07191 D17 2.36200 0.00044 0.00287 0.00079 0.00363 2.36563 D18 -3.12445 0.00064 0.00018 0.01758 0.01779 -3.10666 D19 -0.83338 0.00110 0.00349 0.01696 0.02044 -0.81294 D20 -1.83734 0.00002 -0.00469 0.02545 0.02076 -1.81658 D21 0.23562 0.00019 -0.00463 0.03046 0.02586 0.26148 D22 2.32459 0.00003 -0.00457 0.02856 0.02400 2.34860 D23 0.97717 0.00003 -0.00053 0.01360 0.01305 0.99022 D24 3.05013 0.00020 -0.00047 0.01862 0.01815 3.06828 D25 -1.14408 0.00004 -0.00040 0.01671 0.01629 -1.12779 D26 1.21604 0.00049 -0.00216 0.03718 0.03503 1.25108 D27 -0.88030 0.00048 -0.00209 0.03546 0.03339 -0.84691 D28 -2.96087 0.00049 -0.00223 0.03687 0.03466 -2.92622 D29 -1.61390 0.00011 -0.00629 0.04841 0.04210 -1.57180 D30 2.57294 0.00009 -0.00621 0.04669 0.04046 2.61340 D31 0.49237 0.00011 -0.00636 0.04810 0.04173 0.53409 D32 -2.55211 0.00025 0.00119 -0.00860 -0.00740 -2.55951 D33 0.62713 0.00029 0.00186 -0.01349 -0.01163 0.61550 D34 1.62914 -0.00064 0.00071 -0.01624 -0.01553 1.61361 D35 -1.47482 -0.00060 0.00138 -0.02113 -0.01976 -1.49457 D36 -0.38784 0.00001 0.00119 -0.01247 -0.01129 -0.39912 D37 2.79140 0.00005 0.00186 -0.01736 -0.01551 2.77588 D38 3.11198 -0.00005 0.00009 -0.00017 -0.00009 3.11190 D39 0.00813 -0.00003 0.00076 -0.00514 -0.00438 0.00375 Item Value Threshold Converged? Maximum Force 0.003591 0.002500 NO RMS Force 0.000890 0.001667 YES Maximum Displacement 0.067863 0.010000 NO RMS Displacement 0.023238 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.483210 0.000000 3 N 2.672485 1.626813 0.000000 4 C 3.871723 2.675510 1.298742 0.000000 5 N 4.946551 3.868497 2.294639 1.372290 0.000000 6 C 6.208128 5.135081 3.607587 2.478485 1.452397 7 C 6.745668 5.930824 4.377969 3.478106 2.515581 8 O 7.939938 7.134438 5.568607 4.646178 3.590035 9 O 2.600702 1.656626 2.622532 3.049963 4.419686 10 O 2.587626 1.632864 2.575660 3.423126 4.424112 11 N 4.500100 3.222668 2.394332 1.389689 2.338473 12 C 5.053151 4.230675 2.684903 2.432021 1.464431 13 O 5.967836 5.396623 3.952897 3.354003 2.764835 14 H 6.327952 5.182463 3.833757 2.573422 2.086490 15 H 7.044837 5.903855 4.384223 3.276185 2.111551 16 H 2.584890 2.173057 3.407588 3.959783 5.326568 17 H 2.529008 2.139703 3.251657 4.259136 5.203406 18 H 4.057951 2.813524 2.541898 2.011177 3.220107 19 H 5.366400 3.995441 3.165621 2.044130 2.585238 20 H 4.812016 4.283552 2.798605 2.834962 2.126722 21 H 4.684780 3.854757 2.548142 2.646419 2.099742 22 H 6.140707 5.294797 3.750039 3.317820 2.082706 23 H 6.664584 6.231104 4.837170 4.318480 3.710424 6 7 8 9 10 6 C 0.000000 7 C 1.531789 0.000000 8 O 2.423253 1.209437 0.000000 9 O 5.391863 6.264255 7.448224 0.000000 10 O 5.765187 6.809698 7.966481 2.568525 0.000000 11 N 2.804483 3.886406 4.971729 2.822812 3.957840 12 C 2.481760 3.037654 3.946921 5.225459 4.633369 13 O 2.392418 1.347588 2.257761 5.798411 6.518483 14 H 1.092069 2.112688 2.913056 5.094237 5.875348 15 H 1.094562 2.123432 2.553041 6.204187 6.299890 16 H 6.286718 7.063790 8.249596 0.972621 3.063163 17 H 6.592368 7.556223 8.714017 3.209611 0.972547 18 H 3.810479 4.807229 5.913282 1.968597 3.608220 19 H 2.764651 4.064156 5.014485 3.536705 4.417901 20 H 3.010699 3.074506 3.990768 5.382192 4.955143 21 H 3.347368 4.100700 5.015980 5.034361 3.931038 22 H 2.543573 2.976276 3.593346 6.230773 5.575311 23 H 3.226732 1.877622 2.303287 6.640995 7.411379 11 12 13 14 15 11 N 0.000000 12 C 3.682187 0.000000 13 O 3.888651 3.148047 0.000000 14 H 2.317566 3.401296 2.819379 0.000000 15 H 3.582254 2.807632 3.263391 1.772512 0.000000 16 H 3.718441 6.070836 6.484098 5.965476 7.136661 17 H 4.879978 5.217226 7.179141 6.767874 7.127035 18 H 1.017671 4.438352 4.636243 3.290681 4.596608 19 H 1.014046 3.981806 4.379743 2.140816 3.280208 20 H 4.123898 1.094699 2.763887 3.897567 3.534622 21 H 3.949582 1.090666 4.159837 4.152545 3.576822 22 H 4.409502 1.094153 3.439177 3.597077 2.467215 23 H 4.819820 3.924340 0.977296 3.630536 3.973060 16 17 18 19 20 16 H 0.000000 17 H 3.473982 0.000000 18 H 2.811847 4.500915 0.000000 19 H 4.443288 5.381327 1.691743 0.000000 20 H 6.126285 5.428759 4.790769 4.622930 0.000000 21 H 5.861392 4.429144 4.554990 4.233149 1.773172 22 H 7.104923 6.160277 5.266771 4.517838 1.789161 23 H 7.267302 8.029388 5.531564 5.306509 3.399709 21 22 23 21 H 0.000000 22 H 1.782483 0.000000 23 H 4.951695 4.088515 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.167920 -0.843470 1.408846 2 15 0 2.495928 -0.170044 0.270937 3 7 0 0.905478 -0.429389 0.047937 4 6 0 -0.043029 0.332136 -0.407193 5 7 0 -1.222835 -0.253913 -0.791623 6 6 0 -2.487674 0.459969 -0.794823 7 6 0 -3.427493 0.111373 0.363451 8 8 0 -4.633411 0.099647 0.272013 9 8 0 2.686587 1.474435 0.332146 10 8 0 3.175301 -0.556248 -1.162780 11 7 0 0.002617 1.717425 -0.507811 12 6 0 -1.295243 -1.716551 -0.793936 13 8 0 -2.757535 -0.140094 1.505343 14 1 0 -2.298061 1.532646 -0.717205 15 1 0 -3.044686 0.275170 -1.718757 16 1 0 3.437977 1.679343 0.914742 17 1 0 3.891733 -1.190678 -0.989366 18 1 0 0.908960 2.095969 -0.241536 19 1 0 -0.344083 2.105598 -1.378103 20 1 0 -1.317532 -2.120444 0.223285 21 1 0 -0.425649 -2.126205 -1.309246 22 1 0 -2.204329 -2.011162 -1.326795 23 1 0 -3.430338 -0.324155 2.189861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6460631 0.3227845 0.3178621 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 995.8221622985 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.25597583 A.U. after 11 cycles Convg = 0.7100D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001891000 RMS 0.000529257 Step number 13 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.57D+00 RLast= 1.42D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00210 0.00983 0.01213 0.01398 0.02080 Eigenvalues --- 0.02494 0.02708 0.03025 0.03171 0.03889 Eigenvalues --- 0.04214 0.04755 0.05298 0.05491 0.05625 Eigenvalues --- 0.06900 0.07701 0.07990 0.10712 0.13644 Eigenvalues --- 0.13781 0.14265 0.15312 0.15819 0.15973 Eigenvalues --- 0.16001 0.16017 0.16117 0.16160 0.16464 Eigenvalues --- 0.17523 0.21109 0.21685 0.22823 0.23903 Eigenvalues --- 0.24061 0.24787 0.25101 0.26797 0.33528 Eigenvalues --- 0.34180 0.34442 0.34505 0.34892 0.35667 Eigenvalues --- 0.38406 0.41333 0.42312 0.46869 0.55004 Eigenvalues --- 0.56801 0.61387 0.62346 0.65256 0.68404 Eigenvalues --- 0.76011 0.76860 0.77772 0.86459 0.90133 Eigenvalues --- 0.95370 0.99321 1.025591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.489 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.33858 -1.19872 -0.19483 0.05498 Cosine: 0.948 > 0.500 Length: 1.039 GDIIS step was calculated using 4 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.06205618 RMS(Int)= 0.00136880 Iteration 2 RMS(Cart)= 0.00184970 RMS(Int)= 0.00002954 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00002953 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002953 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80286 -0.00072 -0.00017 -0.00072 -0.00089 2.80197 R2 3.07423 0.00065 0.01090 0.00210 0.01299 3.08723 R3 3.13057 -0.00163 -0.00258 -0.00635 -0.00893 3.12164 R4 3.08567 0.00022 0.00293 -0.00270 0.00023 3.08590 R5 2.45427 -0.00092 -0.00043 -0.00174 -0.00216 2.45210 R6 2.59325 0.00101 0.00072 0.00342 0.00415 2.59740 R7 2.62613 -0.00149 0.00208 -0.00164 0.00044 2.62657 R8 2.74463 0.00001 0.00254 -0.00135 0.00119 2.74582 R9 2.76737 -0.00055 0.00024 -0.00228 -0.00204 2.76533 R10 2.89466 -0.00026 0.00185 -0.00210 -0.00025 2.89441 R11 2.06371 -0.00006 -0.00005 -0.00016 -0.00021 2.06350 R12 2.06842 0.00000 0.00081 -0.00035 0.00046 2.06889 R13 2.28550 -0.00026 -0.00073 -0.00027 -0.00100 2.28450 R14 2.54657 0.00120 0.00897 0.00039 0.00936 2.55593 R15 1.83799 -0.00076 0.00034 -0.00074 -0.00039 1.83759 R16 1.83785 -0.00091 0.00183 -0.00185 -0.00002 1.83783 R17 1.92312 -0.00092 0.00028 -0.00167 -0.00139 1.92173 R18 1.91627 -0.00074 -0.00095 -0.00057 -0.00152 1.91475 R19 2.06868 0.00014 -0.00020 0.00117 0.00097 2.06965 R20 2.06106 -0.00016 -0.00012 -0.00128 -0.00140 2.05967 R21 2.06765 -0.00005 0.00101 -0.00014 0.00087 2.06852 R22 1.84682 -0.00103 0.00031 -0.00125 -0.00093 1.84589 A1 2.06658 -0.00047 -0.00564 -0.00524 -0.01089 2.05570 A2 1.95004 0.00036 0.00516 -0.00064 0.00455 1.95458 A3 1.95814 0.00037 0.00656 0.00356 0.01013 1.96827 A4 1.85025 -0.00021 0.00566 0.00140 0.00705 1.85730 A5 1.82213 0.00015 -0.00338 0.00148 -0.00188 1.82025 A6 1.79194 -0.00021 -0.00951 0.00016 -0.00933 1.78260 A7 2.30307 -0.00189 -0.00190 -0.00313 -0.00502 2.29805 A8 2.06650 0.00008 -0.00033 0.00028 -0.00010 2.06640 A9 2.19677 -0.00116 0.00290 -0.00031 0.00253 2.19930 A10 2.01935 0.00108 -0.00178 -0.00047 -0.00230 2.01705 A11 2.14055 0.00027 -0.00061 -0.00239 -0.00299 2.13756 A12 2.05951 0.00001 0.00161 0.00085 0.00241 2.06192 A13 2.03516 -0.00026 -0.00564 -0.00125 -0.00689 2.02827 A14 2.00511 0.00064 0.00700 0.00201 0.00899 2.01410 A15 1.90861 0.00026 0.00521 0.00201 0.00719 1.91581 A16 1.94126 -0.00035 -0.00551 -0.00085 -0.00633 1.93493 A17 1.85076 -0.00041 -0.00085 -0.00208 -0.00302 1.84774 A18 1.86255 -0.00009 -0.00372 0.00075 -0.00295 1.85960 A19 1.89040 -0.00009 -0.00252 -0.00218 -0.00470 1.88569 A20 2.16132 -0.00016 0.00149 -0.00233 -0.00085 2.16047 A21 1.95863 0.00037 0.00100 0.00068 0.00167 1.96029 A22 2.16272 -0.00022 -0.00222 0.00133 -0.00090 2.16182 A23 1.89671 0.00020 -0.00476 0.00507 0.00031 1.89702 A24 1.87992 0.00057 0.01201 0.00338 0.01540 1.89532 A25 1.96178 0.00049 0.00569 0.00488 0.01062 1.97240 A26 2.01805 0.00001 -0.00314 0.00333 0.00024 2.01830 A27 1.96781 0.00016 -0.00145 0.00782 0.00645 1.97426 A28 1.94770 0.00007 0.00059 0.00149 0.00208 1.94977 A29 1.91396 -0.00020 -0.00188 -0.00206 -0.00394 1.91001 A30 1.88681 0.00024 0.00211 -0.00063 0.00149 1.88830 A31 1.89303 0.00001 0.00292 -0.00123 0.00169 1.89473 A32 1.91376 -0.00015 -0.00179 -0.00029 -0.00208 1.91167 A33 1.90839 0.00002 -0.00205 0.00279 0.00074 1.90913 A34 1.86126 -0.00010 -0.00087 -0.00252 -0.00339 1.85787 D1 2.56375 -0.00070 -0.03172 -0.02940 -0.06115 2.50260 D2 0.35807 -0.00066 -0.03951 -0.02581 -0.06531 0.29276 D3 -1.52716 -0.00041 -0.02980 -0.02706 -0.05685 -1.58401 D4 0.33043 0.00023 -0.03487 -0.00873 -0.04363 0.28681 D5 2.60506 -0.00028 -0.03418 -0.01488 -0.04902 2.55604 D6 -1.77134 -0.00027 -0.03957 -0.01272 -0.05231 -1.82364 D7 0.02927 -0.00038 0.03208 0.00579 0.03787 0.06714 D8 -2.22980 -0.00014 0.03735 0.00897 0.04635 -2.18345 D9 2.12544 0.00011 0.03578 0.00689 0.04264 2.16808 D10 2.86341 0.00070 0.03082 0.02710 0.05792 2.92133 D11 -0.31606 0.00072 0.05213 0.01031 0.06244 -0.25362 D12 2.69618 -0.00012 -0.01012 -0.01915 -0.02933 2.66685 D13 -0.10622 -0.00014 0.00592 -0.00939 -0.00343 -0.10965 D14 -0.41135 -0.00009 -0.02940 -0.00405 -0.03348 -0.44483 D15 3.06944 -0.00011 -0.01335 0.00571 -0.00758 3.06185 D16 0.07191 0.00002 0.00327 0.01023 0.01352 0.08542 D17 2.36563 0.00076 0.00436 0.02990 0.03423 2.39986 D18 -3.10666 0.00002 0.02409 -0.00615 0.01797 -3.08869 D19 -0.81294 0.00076 0.02517 0.01353 0.03868 -0.77426 D20 -1.81658 0.00005 0.03548 0.01570 0.05108 -1.76550 D21 0.26148 0.00013 0.04272 0.01581 0.05851 0.31999 D22 2.34860 -0.00002 0.03952 0.01388 0.05334 2.40194 D23 0.99022 0.00012 0.02084 0.00645 0.02732 1.01754 D24 3.06828 0.00020 0.02809 0.00656 0.03475 3.10303 D25 -1.12779 0.00004 0.02488 0.00463 0.02958 -1.09821 D26 1.25108 0.00025 0.05193 0.02606 0.07795 1.32903 D27 -0.84691 0.00032 0.04914 0.02801 0.07713 -0.76979 D28 -2.92622 0.00027 0.05145 0.02620 0.07762 -2.84859 D29 -1.57180 0.00013 0.06611 0.03548 0.10162 -1.47018 D30 2.61340 0.00020 0.06333 0.03744 0.10079 2.71419 D31 0.53409 0.00015 0.06563 0.03563 0.10129 0.63538 D32 -2.55951 -0.00007 -0.01115 -0.02442 -0.03557 -2.59507 D33 0.61550 0.00020 -0.01876 -0.01434 -0.03311 0.58239 D34 1.61361 -0.00050 -0.02137 -0.02671 -0.04806 1.56555 D35 -1.49457 -0.00023 -0.02898 -0.01663 -0.04560 -1.54018 D36 -0.39912 -0.00016 -0.01636 -0.02359 -0.03996 -0.43908 D37 2.77588 0.00010 -0.02398 -0.01352 -0.03751 2.73838 D38 3.11190 -0.00013 0.00027 -0.00537 -0.00511 3.10679 D39 0.00375 0.00013 -0.00746 0.00480 -0.00265 0.00110 Item Value Threshold Converged? Maximum Force 0.001891 0.002500 YES RMS Force 0.000529 0.001667 YES Maximum Displacement 0.204603 0.010000 NO RMS Displacement 0.062107 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.482739 0.000000 3 N 2.669390 1.633689 0.000000 4 C 3.855107 2.677940 1.297597 0.000000 5 N 4.935158 3.880287 2.295500 1.374485 0.000000 6 C 6.169486 5.133422 3.602364 2.478923 1.453027 7 C 6.653378 5.889287 4.353579 3.462755 2.523180 8 O 7.846435 7.096313 5.549030 4.633393 3.602584 9 O 2.600294 1.651901 2.631166 3.047907 4.420842 10 O 2.596094 1.632989 2.579310 3.448384 4.470938 11 N 4.475303 3.216009 2.395076 1.389920 2.338828 12 C 5.061218 4.254908 2.689135 2.434703 1.463349 13 O 5.828771 5.316064 3.906531 3.326501 2.768766 14 H 6.303954 5.191556 3.845505 2.587183 2.092100 15 H 7.028750 5.925898 4.386987 3.287069 2.107838 16 H 2.579400 2.168853 3.404696 3.938751 5.307280 17 H 2.557254 2.150640 3.246516 4.273508 5.232768 18 H 4.047201 2.809893 2.554277 2.017691 3.224719 19 H 5.367770 4.016725 3.172490 2.043854 2.572213 20 H 4.875195 4.364556 2.864267 2.871924 2.127619 21 H 4.653293 3.838118 2.496598 2.618835 2.095414 22 H 6.145975 5.306110 3.745031 3.313983 2.083197 23 H 6.507142 6.140267 4.790639 4.290175 3.717449 6 7 8 9 10 6 C 0.000000 7 C 1.531658 0.000000 8 O 2.422143 1.208906 0.000000 9 O 5.381474 6.211860 7.390661 0.000000 10 O 5.815325 6.824877 7.996105 2.555313 0.000000 11 N 2.808405 3.868126 4.947945 2.811321 3.974132 12 C 2.476080 3.053908 3.977082 5.236222 4.687224 13 O 2.397631 1.352540 2.261198 5.719614 6.483114 14 H 1.091956 2.110197 2.892072 5.095040 5.926598 15 H 1.094807 2.121263 2.555571 6.219824 6.384990 16 H 6.243610 6.961961 8.137991 0.972413 3.074817 17 H 6.624558 7.551102 8.723459 3.221496 0.972538 18 H 3.814512 4.787441 5.885188 1.960634 3.605816 19 H 2.753922 4.034455 4.979202 3.552183 4.477850 20 H 2.961413 3.017003 3.931498 5.446301 5.057382 21 H 3.359249 4.113843 5.057696 5.009399 3.959060 22 H 2.566279 3.076132 3.717332 6.227564 5.602980 23 H 3.228916 1.879272 2.303710 6.547084 7.368778 11 12 13 14 15 11 N 0.000000 12 C 3.682687 0.000000 13 O 3.866731 3.157443 0.000000 14 H 2.333807 3.401499 2.842851 0.000000 15 H 3.604544 2.782797 3.261647 1.769603 0.000000 16 H 3.684700 6.067520 6.347572 5.932431 7.125692 17 H 4.894359 5.249620 7.121106 6.806984 7.191502 18 H 1.016937 4.445901 4.612618 3.305912 4.618479 19 H 1.013243 3.970851 4.350724 2.125958 3.296511 20 H 4.151089 1.095210 2.720733 3.877206 3.451766 21 H 3.929845 1.089928 4.131724 4.161184 3.603115 22 H 4.402623 1.094612 3.538646 3.608269 2.444736 23 H 4.790148 3.945531 0.976802 3.643751 3.969342 16 17 18 19 20 16 H 0.000000 17 H 3.519862 0.000000 18 H 2.786770 4.507524 0.000000 19 H 4.443369 5.437739 1.694078 0.000000 20 H 6.170879 5.512502 4.840636 4.627107 0.000000 21 H 5.830515 4.432119 4.532488 4.228329 1.774070 22 H 7.091300 6.166773 5.261615 4.486943 1.788639 23 H 7.106970 7.962698 5.497991 5.269546 3.362191 21 22 23 21 H 0.000000 22 H 1.782721 0.000000 23 H 4.935317 4.212334 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.101968 -0.773567 1.483917 2 15 0 2.482845 -0.153897 0.287585 3 7 0 0.899644 -0.447198 0.011199 4 6 0 -0.047169 0.303803 -0.461348 5 7 0 -1.230848 -0.290367 -0.828874 6 6 0 -2.498296 0.419989 -0.812824 7 6 0 -3.398665 0.130107 0.391866 8 8 0 -4.606617 0.151732 0.348984 9 8 0 2.661854 1.488253 0.278928 10 8 0 3.221819 -0.587120 -1.102698 11 7 0 0.000056 1.685585 -0.603917 12 6 0 -1.308312 -1.751348 -0.798472 13 8 0 -2.688669 -0.108795 1.518009 14 1 0 -2.317954 1.496855 -0.798510 15 1 0 -3.087363 0.186675 -1.705667 16 1 0 3.356922 1.729317 0.914818 17 1 0 3.915143 -1.237017 -0.895896 18 1 0 0.907727 2.078774 -0.367918 19 1 0 -0.378296 2.050150 -1.470290 20 1 0 -1.407889 -2.130640 0.224127 21 1 0 -0.403780 -2.171709 -1.237859 22 1 0 -2.176527 -2.059895 -1.389385 23 1 0 -3.340812 -0.249513 2.231487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6154299 0.3251240 0.3215380 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 996.2201387373 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.25628616 A.U. after 12 cycles Convg = 0.8459D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002829624 RMS 0.000568174 Step number 14 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 3.29D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00185 0.00863 0.01156 0.01406 0.02068 Eigenvalues --- 0.02489 0.02683 0.03070 0.03162 0.03880 Eigenvalues --- 0.04210 0.04755 0.05230 0.05482 0.05581 Eigenvalues --- 0.06857 0.07697 0.07998 0.10786 0.13673 Eigenvalues --- 0.13802 0.14580 0.15368 0.15800 0.15994 Eigenvalues --- 0.16016 0.16026 0.16131 0.16189 0.16512 Eigenvalues --- 0.17919 0.21586 0.21673 0.22835 0.23910 Eigenvalues --- 0.23994 0.24812 0.25126 0.26756 0.33472 Eigenvalues --- 0.34180 0.34447 0.34505 0.34892 0.35599 Eigenvalues --- 0.38384 0.41311 0.42381 0.46982 0.55034 Eigenvalues --- 0.57608 0.61423 0.62201 0.67640 0.69770 Eigenvalues --- 0.76286 0.77010 0.77819 0.86398 0.92499 Eigenvalues --- 0.95982 0.99306 1.025491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.110 < 0.560 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.18032 -0.07267 -0.15919 0.02704 0.04315 DIIS coeff's: -0.01864 Cosine: 0.880 > 0.620 Length: 1.105 GDIIS step was calculated using 6 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.02424055 RMS(Int)= 0.00024581 Iteration 2 RMS(Cart)= 0.00029320 RMS(Int)= 0.00003017 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003017 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80197 -0.00038 -0.00036 -0.00007 -0.00043 2.80154 R2 3.08723 -0.00214 0.00200 -0.00044 0.00156 3.08879 R3 3.12164 0.00036 -0.00113 -0.00087 -0.00200 3.11964 R4 3.08590 -0.00078 0.00043 -0.00086 -0.00044 3.08547 R5 2.45210 0.00025 -0.00011 0.00041 0.00030 2.45240 R6 2.59740 0.00136 0.00072 0.00260 0.00332 2.60072 R7 2.62657 -0.00283 -0.00085 -0.00323 -0.00408 2.62249 R8 2.74582 -0.00076 0.00042 -0.00139 -0.00098 2.74485 R9 2.76533 -0.00035 -0.00065 -0.00073 -0.00138 2.76395 R10 2.89441 -0.00023 -0.00017 -0.00018 -0.00034 2.89407 R11 2.06350 -0.00004 -0.00002 -0.00013 -0.00016 2.06334 R12 2.06889 -0.00008 0.00017 -0.00004 0.00012 2.06901 R13 2.28450 -0.00013 -0.00017 0.00000 -0.00017 2.28433 R14 2.55593 -0.00244 0.00174 -0.00111 0.00063 2.55656 R15 1.83759 -0.00055 -0.00049 -0.00024 -0.00073 1.83686 R16 1.83783 -0.00124 -0.00033 -0.00095 -0.00128 1.83655 R17 1.92173 -0.00081 -0.00074 -0.00081 -0.00155 1.92018 R18 1.91475 -0.00042 -0.00070 -0.00032 -0.00102 1.91373 R19 2.06965 0.00016 0.00013 0.00057 0.00070 2.07035 R20 2.05967 -0.00014 -0.00018 -0.00041 -0.00059 2.05907 R21 2.06852 -0.00004 0.00014 0.00017 0.00031 2.06883 R22 1.84589 -0.00058 -0.00071 -0.00024 -0.00096 1.84493 A1 2.05570 0.00033 -0.00210 0.00068 -0.00142 2.05428 A2 1.95458 -0.00026 0.00142 -0.00177 -0.00035 1.95424 A3 1.96827 -0.00047 0.00176 -0.00110 0.00066 1.96893 A4 1.85730 -0.00026 0.00128 0.00060 0.00189 1.85919 A5 1.82025 0.00015 -0.00036 0.00053 0.00017 1.82042 A6 1.78260 0.00057 -0.00215 0.00135 -0.00079 1.78181 A7 2.29805 -0.00039 -0.00125 0.00092 -0.00033 2.29772 A8 2.06640 0.00030 -0.00082 0.00096 0.00011 2.06650 A9 2.19930 -0.00064 0.00034 -0.00004 0.00027 2.19957 A10 2.01705 0.00035 0.00059 -0.00067 -0.00011 2.01694 A11 2.13756 0.00021 0.00039 0.00009 0.00049 2.13804 A12 2.06192 0.00003 0.00043 0.00070 0.00113 2.06305 A13 2.02827 -0.00022 -0.00116 -0.00192 -0.00308 2.02519 A14 2.01410 -0.00020 0.00234 0.00029 0.00262 2.01672 A15 1.91581 0.00013 0.00233 0.00084 0.00316 1.91896 A16 1.93493 0.00005 -0.00165 0.00039 -0.00125 1.93368 A17 1.84774 -0.00004 -0.00081 -0.00117 -0.00201 1.84573 A18 1.85960 0.00017 -0.00095 0.00104 0.00009 1.85969 A19 1.88569 -0.00012 -0.00150 -0.00159 -0.00309 1.88260 A20 2.16047 -0.00010 -0.00020 -0.00070 -0.00090 2.15957 A21 1.96029 0.00028 0.00075 0.00080 0.00155 1.96184 A22 2.16182 -0.00019 -0.00060 -0.00012 -0.00072 2.16111 A23 1.89702 0.00006 -0.00012 0.00093 0.00081 1.89783 A24 1.89532 -0.00089 0.00382 -0.00350 0.00031 1.89563 A25 1.97240 -0.00025 0.00404 -0.00061 0.00330 1.97570 A26 2.01830 0.00024 0.00045 0.00166 0.00199 2.02028 A27 1.97426 0.00036 0.00166 0.00345 0.00492 1.97918 A28 1.94977 0.00010 0.00031 0.00060 0.00091 1.95068 A29 1.91001 0.00004 -0.00057 -0.00007 -0.00064 1.90937 A30 1.88830 0.00001 0.00085 0.00028 0.00113 1.88943 A31 1.89473 -0.00022 0.00032 -0.00174 -0.00142 1.89331 A32 1.91167 -0.00000 -0.00073 0.00011 -0.00062 1.91105 A33 1.90913 0.00008 -0.00020 0.00085 0.00065 1.90978 A34 1.85787 0.00019 -0.00051 0.00088 0.00037 1.85823 D1 2.50260 -0.00067 -0.00950 -0.02305 -0.03256 2.47004 D2 0.29276 -0.00034 -0.01097 -0.02169 -0.03266 0.26010 D3 -1.58401 -0.00094 -0.00892 -0.02361 -0.03253 -1.61654 D4 0.28681 -0.00014 -0.00526 -0.01157 -0.01684 0.26997 D5 2.55604 -0.00010 -0.00597 -0.01150 -0.01747 2.53857 D6 -1.82364 0.00020 -0.00677 -0.01020 -0.01697 -1.84061 D7 0.06714 -0.00002 0.00287 0.00948 0.01235 0.07950 D8 -2.18345 -0.00024 0.00463 0.00896 0.01359 -2.16985 D9 2.16808 -0.00021 0.00412 0.00766 0.01178 2.17986 D10 2.92133 -0.00029 0.01401 -0.00365 0.01036 2.93170 D11 -0.25362 -0.00013 0.01728 0.00558 0.02286 -0.23076 D12 2.66685 0.00009 -0.00232 -0.00013 -0.00244 2.66441 D13 -0.10965 0.00007 -0.00104 0.00385 0.00279 -0.10685 D14 -0.44483 -0.00003 -0.00525 -0.00841 -0.01365 -0.45848 D15 3.06185 -0.00005 -0.00396 -0.00444 -0.00841 3.05344 D16 0.08542 -0.00021 0.00253 -0.00064 0.00183 0.08725 D17 2.39986 0.00032 0.00916 0.00560 0.01482 2.41468 D18 -3.08869 -0.00006 0.00568 0.00839 0.01401 -3.07468 D19 -0.77426 0.00047 0.01231 0.01463 0.02700 -0.74726 D20 -1.76550 0.00015 0.00695 0.01890 0.02584 -1.73966 D21 0.31999 0.00006 0.00917 0.01820 0.02739 0.34738 D22 2.40194 0.00002 0.00778 0.01700 0.02479 2.42672 D23 1.01754 0.00021 0.00604 0.01550 0.02152 1.03905 D24 3.10303 0.00012 0.00826 0.01479 0.02306 3.12609 D25 -1.09821 0.00009 0.00687 0.01360 0.02046 -1.07775 D26 1.32903 0.00004 0.01541 0.01662 0.03203 1.36106 D27 -0.76979 0.00022 0.01519 0.01846 0.03365 -0.73614 D28 -2.84859 0.00010 0.01525 0.01731 0.03257 -2.81603 D29 -1.47018 -0.00006 0.01628 0.01997 0.03625 -1.43393 D30 2.71419 0.00012 0.01606 0.02181 0.03787 2.75206 D31 0.63538 -0.00001 0.01613 0.02066 0.03679 0.67217 D32 -2.59507 -0.00022 -0.00599 -0.01300 -0.01899 -2.61407 D33 0.58239 0.00002 -0.00462 -0.01244 -0.01706 0.56533 D34 1.56555 -0.00024 -0.00979 -0.01339 -0.02318 1.54237 D35 -1.54018 0.00001 -0.00842 -0.01283 -0.02124 -1.56142 D36 -0.43908 -0.00015 -0.00727 -0.01151 -0.01878 -0.45787 D37 2.73838 0.00009 -0.00590 -0.01095 -0.01685 2.72153 D38 3.10679 -0.00006 -0.00102 0.00049 -0.00052 3.10626 D39 0.00110 0.00018 0.00034 0.00107 0.00142 0.00251 Item Value Threshold Converged? Maximum Force 0.002830 0.002500 NO RMS Force 0.000568 0.001667 YES Maximum Displacement 0.073219 0.010000 NO RMS Displacement 0.024210 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.482511 0.000000 3 N 2.668780 1.634517 0.000000 4 C 3.848064 2.678657 1.297756 0.000000 5 N 4.932978 3.883641 2.297232 1.376243 0.000000 6 C 6.159280 5.134636 3.603218 2.480324 1.452511 7 C 6.624295 5.876160 4.346460 3.454291 2.524677 8 O 7.816637 7.083976 5.543830 4.626297 3.606813 9 O 2.598911 1.650844 2.632832 3.046147 4.420613 10 O 2.596278 1.632758 2.579950 3.463488 4.486368 11 N 4.461513 3.213089 2.393440 1.387761 2.338402 12 C 5.068898 4.261015 2.691947 2.436388 1.462621 13 O 5.785475 5.291182 3.891755 3.311409 2.767971 14 H 6.302626 5.201627 3.855602 2.595581 2.093838 15 H 7.024566 5.933219 4.389624 3.293779 2.106554 16 H 2.576246 2.168194 3.402053 3.928302 5.299141 17 H 2.558369 2.150183 3.241780 4.282282 5.241551 18 H 4.036623 2.808145 2.555403 2.017267 3.225040 19 H 5.364773 4.025080 3.174555 2.042728 2.564410 20 H 4.910318 4.398196 2.893810 2.887788 2.127901 21 H 4.640604 3.822952 2.474914 2.608680 2.094082 22 H 6.151253 5.304763 3.742656 3.312603 2.083515 23 H 6.456188 6.110687 4.774619 4.273829 3.717758 6 7 8 9 10 6 C 0.000000 7 C 1.531475 0.000000 8 O 2.421331 1.208817 0.000000 9 O 5.382317 6.199806 7.375984 0.000000 10 O 5.834072 6.829230 8.005016 2.553492 0.000000 11 N 2.812516 3.858590 4.936340 2.806213 3.991014 12 C 2.472649 3.063469 3.992934 5.237990 4.695586 13 O 2.398983 1.352875 2.260989 5.702053 6.470335 14 H 1.091873 2.108444 2.881127 5.105058 5.953080 15 H 1.094873 2.121220 2.557941 6.227093 6.413234 16 H 6.231921 6.932150 8.103742 0.972024 3.081095 17 H 6.635416 7.545481 8.722688 3.223873 0.971863 18 H 3.818708 4.778704 5.873047 1.956685 3.618987 19 H 2.745600 4.013433 4.955768 3.554668 4.514587 20 H 2.942505 3.000380 3.914123 5.477342 5.087515 21 H 3.362007 4.119590 5.075570 4.990359 3.951339 22 H 2.574801 3.121475 3.774372 6.220770 5.597029 23 H 3.229521 1.879443 2.303506 6.524130 7.351801 11 12 13 14 15 11 N 0.000000 12 C 3.681406 0.000000 13 O 3.852900 3.166303 0.000000 14 H 2.345928 3.400592 2.852419 0.000000 15 H 3.618159 2.769008 3.260069 1.767601 0.000000 16 H 3.667823 6.065389 6.310382 5.929152 7.122363 17 H 4.906580 5.251458 7.096291 6.827036 7.211863 18 H 1.016116 4.446020 4.600552 3.318514 4.630959 19 H 1.012703 3.963440 4.327751 2.114644 3.303536 20 H 4.162269 1.095582 2.715550 3.871758 3.414430 21 H 3.919710 1.089614 4.122596 4.163085 3.609634 22 H 4.398094 1.094778 3.584251 3.610144 2.433071 23 H 4.772380 3.959189 0.976295 3.649498 3.967797 16 17 18 19 20 16 H 0.000000 17 H 3.533097 0.000000 18 H 2.772005 4.518623 0.000000 19 H 4.436129 5.470942 1.695689 0.000000 20 H 6.197059 5.534918 4.860429 4.626139 0.000000 21 H 5.809993 4.418582 4.518961 4.225143 1.773213 22 H 7.082404 6.155239 5.255630 4.471108 1.788685 23 H 7.061658 7.932613 5.480982 5.242630 3.358974 21 22 23 21 H 0.000000 22 H 1.783013 0.000000 23 H 4.930754 4.268838 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.082553 -0.695699 1.529634 2 15 0 2.478715 -0.139098 0.295368 3 7 0 0.898781 -0.450516 0.015232 4 6 0 -0.050776 0.283857 -0.477929 5 7 0 -1.233704 -0.325173 -0.829793 6 6 0 -2.504023 0.379155 -0.830787 7 6 0 -3.389667 0.145692 0.396628 8 8 0 -4.597681 0.180124 0.369140 9 8 0 2.657478 1.499551 0.205049 10 8 0 3.235529 -0.640983 -1.061556 11 7 0 -0.003825 1.657324 -0.670967 12 6 0 -1.308586 -1.784043 -0.756658 13 8 0 -2.667519 -0.056687 1.522600 14 1 0 -2.332503 1.456687 -0.871927 15 1 0 -3.102146 0.100653 -1.704533 16 1 0 3.333021 1.775813 0.847040 17 1 0 3.918922 -1.286461 -0.814878 18 1 0 0.904288 2.060606 -0.458396 19 1 0 -0.399436 1.993226 -1.540581 20 1 0 -1.441548 -2.132885 0.273357 21 1 0 -0.388159 -2.213880 -1.150756 22 1 0 -2.155288 -2.115003 -1.366658 23 1 0 -3.311206 -0.162147 2.249027 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6071801 0.3258065 0.3226371 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 996.4467468627 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.25638240 A.U. after 12 cycles Convg = 0.7699D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002769716 RMS 0.000523217 Step number 15 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.47D+00 RLast= 1.41D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00149 0.00637 0.01121 0.01422 0.02036 Eigenvalues --- 0.02483 0.02652 0.03058 0.03357 0.03959 Eigenvalues --- 0.04426 0.04687 0.05198 0.05474 0.05557 Eigenvalues --- 0.06831 0.07684 0.07987 0.10827 0.13681 Eigenvalues --- 0.13804 0.14685 0.15527 0.15772 0.15999 Eigenvalues --- 0.16019 0.16050 0.16173 0.16255 0.16494 Eigenvalues --- 0.17512 0.21366 0.21651 0.22847 0.23905 Eigenvalues --- 0.24002 0.24692 0.25305 0.26871 0.33431 Eigenvalues --- 0.34188 0.34436 0.34506 0.34894 0.35556 Eigenvalues --- 0.38231 0.41296 0.42095 0.47130 0.55029 Eigenvalues --- 0.58417 0.59310 0.61808 0.63658 0.68630 Eigenvalues --- 0.76457 0.76928 0.78045 0.84506 0.93760 Eigenvalues --- 0.95095 0.99979 1.028431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.533 < 0.560 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.40385 -1.09255 -1.09196 0.70012 0.06717 DIIS coeff's: 0.01337 Cosine: 0.837 > 0.620 Length: 1.355 GDIIS step was calculated using 6 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.04818484 RMS(Int)= 0.00079887 Iteration 2 RMS(Cart)= 0.00103832 RMS(Int)= 0.00006324 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00006324 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80154 0.00004 -0.00098 0.00078 -0.00019 2.80135 R2 3.08879 -0.00245 -0.00055 -0.00123 -0.00178 3.08701 R3 3.11964 0.00091 -0.00318 0.00193 -0.00125 3.11839 R4 3.08547 -0.00093 -0.00166 0.00011 -0.00156 3.08391 R5 2.45240 0.00013 0.00046 0.00021 0.00067 2.45307 R6 2.60072 0.00069 0.00516 0.00096 0.00612 2.60684 R7 2.62249 -0.00208 -0.00797 -0.00228 -0.01025 2.61224 R8 2.74485 -0.00074 -0.00273 -0.00033 -0.00306 2.74178 R9 2.76395 -0.00012 -0.00282 0.00079 -0.00204 2.76192 R10 2.89407 -0.00008 -0.00171 0.00166 -0.00006 2.89401 R11 2.06334 0.00008 -0.00012 0.00034 0.00022 2.06356 R12 2.06901 -0.00013 -0.00005 -0.00010 -0.00015 2.06886 R13 2.28433 0.00006 -0.00011 0.00032 0.00021 2.28454 R14 2.55656 -0.00277 -0.00140 -0.00114 -0.00254 2.55402 R15 1.83686 -0.00021 -0.00167 0.00047 -0.00120 1.83566 R16 1.83655 -0.00062 -0.00308 0.00087 -0.00221 1.83435 R17 1.92018 -0.00026 -0.00317 0.00086 -0.00231 1.91787 R18 1.91373 -0.00023 -0.00177 -0.00035 -0.00212 1.91162 R19 2.07035 0.00014 0.00134 0.00022 0.00156 2.07191 R20 2.05907 -0.00008 -0.00111 0.00029 -0.00082 2.05825 R21 2.06883 -0.00007 0.00013 0.00002 0.00016 2.06899 R22 1.84493 -0.00015 -0.00222 0.00087 -0.00135 1.84358 A1 2.05428 0.00047 -0.00170 0.00320 0.00151 2.05579 A2 1.95424 -0.00030 -0.00188 -0.00035 -0.00225 1.95199 A3 1.96893 -0.00047 0.00002 -0.00204 -0.00202 1.96691 A4 1.85919 -0.00009 0.00132 0.00239 0.00372 1.86291 A5 1.82042 -0.00006 0.00157 -0.00285 -0.00129 1.81913 A6 1.78181 0.00048 0.00135 -0.00086 0.00047 1.78228 A7 2.29772 0.00021 -0.00103 0.00350 0.00247 2.30019 A8 2.06650 0.00017 0.00014 -0.00140 -0.00121 2.06529 A9 2.19957 -0.00035 -0.00009 -0.00152 -0.00156 2.19801 A10 2.01694 0.00018 -0.00008 0.00282 0.00278 2.01972 A11 2.13804 -0.00009 0.00023 0.00064 0.00108 2.13912 A12 2.06305 0.00015 0.00188 0.00018 0.00230 2.06536 A13 2.02519 -0.00006 -0.00298 -0.00182 -0.00459 2.02060 A14 2.01672 -0.00027 0.00261 0.00154 0.00415 2.02086 A15 1.91896 0.00008 0.00386 0.00318 0.00706 1.92603 A16 1.93368 0.00004 -0.00058 -0.00246 -0.00305 1.93063 A17 1.84573 0.00008 -0.00321 0.00006 -0.00313 1.84260 A18 1.85969 0.00015 0.00126 -0.00120 0.00005 1.85974 A19 1.88260 -0.00008 -0.00470 -0.00131 -0.00600 1.87660 A20 2.15957 -0.00009 -0.00238 0.00028 -0.00210 2.15747 A21 1.96184 0.00002 0.00235 -0.00015 0.00219 1.96404 A22 2.16111 0.00007 -0.00024 0.00004 -0.00020 2.16090 A23 1.89783 -0.00017 0.00416 -0.00476 -0.00060 1.89723 A24 1.89563 -0.00090 -0.00125 -0.00342 -0.00467 1.89096 A25 1.97570 -0.00024 0.00629 0.00057 0.00666 1.98236 A26 2.02028 0.00035 0.00542 0.00410 0.00931 2.02960 A27 1.97918 0.00025 0.01065 0.00157 0.01193 1.99111 A28 1.95068 0.00012 0.00166 0.00001 0.00167 1.95235 A29 1.90937 -0.00001 -0.00081 -0.00033 -0.00114 1.90823 A30 1.88943 -0.00008 0.00110 0.00107 0.00217 1.89159 A31 1.89331 -0.00015 -0.00314 -0.00021 -0.00335 1.88996 A32 1.91105 0.00000 -0.00075 -0.00059 -0.00135 1.90970 A33 1.90978 0.00013 0.00200 0.00006 0.00205 1.91183 A34 1.85823 0.00008 0.00022 0.00074 0.00096 1.85919 D1 2.47004 -0.00054 -0.04327 -0.02349 -0.06673 2.40331 D2 0.26010 -0.00041 -0.04053 -0.02754 -0.06808 0.19202 D3 -1.61654 -0.00089 -0.04309 -0.02633 -0.06944 -1.68597 D4 0.26997 -0.00021 -0.01247 -0.01082 -0.02326 0.24671 D5 2.53857 0.00010 -0.01496 -0.00505 -0.02005 2.51852 D6 -1.84061 0.00020 -0.01234 -0.00772 -0.02005 -1.86066 D7 0.07950 0.00000 0.00470 0.00516 0.00986 0.08935 D8 -2.16985 -0.00024 0.00570 0.00456 0.01024 -2.15961 D9 2.17986 -0.00029 0.00324 0.00320 0.00646 2.18632 D10 2.93170 -0.00014 0.01766 0.00475 0.02242 2.95411 D11 -0.23076 -0.00046 0.02423 -0.00140 0.02282 -0.20794 D12 2.66441 -0.00008 -0.00275 -0.00489 -0.00760 2.65681 D13 -0.10685 -0.00008 -0.00150 -0.00139 -0.00290 -0.10975 D14 -0.45848 0.00021 -0.00860 0.00067 -0.00792 -0.46639 D15 3.05344 0.00021 -0.00735 0.00417 -0.00322 3.05023 D16 0.08725 -0.00005 0.00531 0.00581 0.01104 0.09829 D17 2.41468 0.00044 0.03381 0.01310 0.04701 2.46169 D18 -3.07468 -0.00036 0.01172 -0.00023 0.01139 -3.06329 D19 -0.74726 0.00013 0.04022 0.00706 0.04737 -0.69989 D20 -1.73966 0.00008 0.02786 0.01597 0.04389 -1.69577 D21 0.34738 0.00006 0.02851 0.01951 0.04806 0.39544 D22 2.42672 0.00004 0.02476 0.01838 0.04319 2.46991 D23 1.03905 0.00012 0.02774 0.01293 0.04063 1.07968 D24 3.12609 0.00010 0.02838 0.01647 0.04480 -3.11229 D25 -1.07775 0.00008 0.02464 0.01534 0.03993 -1.03783 D26 1.36106 -0.00004 0.03822 0.01304 0.05127 1.41233 D27 -0.73614 0.00008 0.04163 0.01352 0.05516 -0.68098 D28 -2.81603 -0.00002 0.03904 0.01301 0.05207 -2.76396 D29 -1.43393 -0.00002 0.03876 0.01583 0.05458 -1.37935 D30 2.75206 0.00009 0.04217 0.01631 0.05846 2.81053 D31 0.67217 -0.00000 0.03958 0.01580 0.05537 0.72754 D32 -2.61407 -0.00016 -0.02986 -0.00825 -0.03812 -2.65219 D33 0.56533 -0.00000 -0.02197 -0.01302 -0.03500 0.53033 D34 1.54237 -0.00015 -0.03412 -0.01332 -0.04744 1.49493 D35 -1.56142 0.00000 -0.02623 -0.01809 -0.04432 -1.60574 D36 -0.45787 -0.00017 -0.02792 -0.01133 -0.03924 -0.49711 D37 2.72153 -0.00001 -0.02002 -0.01610 -0.03612 2.68541 D38 3.10626 -0.00003 -0.00208 0.00257 0.00049 3.10675 D39 0.00251 0.00013 0.00588 -0.00221 0.00367 0.00618 Item Value Threshold Converged? Maximum Force 0.002770 0.002500 NO RMS Force 0.000523 0.001667 YES Maximum Displacement 0.161841 0.010000 NO RMS Displacement 0.048086 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.482410 0.000000 3 N 2.669086 1.633573 0.000000 4 C 3.835201 2.679551 1.298110 0.000000 5 N 4.927410 3.887675 2.299511 1.379480 0.000000 6 C 6.136534 5.134531 3.603039 2.482442 1.450889 7 C 6.563857 5.847918 4.331384 3.439481 2.526584 8 O 7.753958 7.056685 5.532346 4.613343 3.614076 9 O 2.596301 1.650183 2.635200 3.045523 4.422428 10 O 2.593758 1.631935 2.577263 3.492792 4.513794 11 N 4.429982 3.208717 2.387932 1.382339 2.338592 12 C 5.082418 4.267638 2.696383 2.439879 1.461543 13 O 5.698157 5.240593 3.861908 3.285073 2.763426 14 H 6.298447 5.221639 3.874230 2.612307 2.097529 15 H 7.012519 5.943344 4.391848 3.304127 2.102925 16 H 2.569156 2.166737 3.398055 3.912967 5.287908 17 H 2.550747 2.145362 3.232262 4.301643 5.260914 18 H 4.008884 2.807834 2.554902 2.015772 3.226841 19 H 5.357114 4.046481 3.182655 2.042730 2.557918 20 H 4.961911 4.444011 2.938438 2.914310 2.128757 21 H 4.628886 3.798689 2.443135 2.593536 2.091996 22 H 6.160869 5.299561 3.737915 3.310332 2.084222 23 H 6.352334 6.050106 4.741959 4.245029 3.715531 6 7 8 9 10 6 C 0.000000 7 C 1.531445 0.000000 8 O 2.420058 1.208927 0.000000 9 O 5.388516 6.184643 7.355321 0.000000 10 O 5.869059 6.833227 8.017131 2.552822 0.000000 11 N 2.818711 3.834804 4.907944 2.801559 4.038020 12 C 2.466814 3.081976 4.024500 5.240440 4.701017 13 O 2.399622 1.351530 2.259757 5.679318 6.439066 14 H 1.091990 2.106108 2.859878 5.131881 6.009580 15 H 1.094794 2.121175 2.563396 6.242884 6.464515 16 H 6.217192 6.888106 8.050789 0.971388 3.088879 17 H 6.658009 7.531138 8.717200 3.222506 0.970695 18 H 3.824747 4.754152 5.841203 1.954438 3.668318 19 H 2.729412 3.965822 4.901614 3.561064 4.609219 20 H 2.913728 2.981664 3.897606 5.527314 5.118488 21 H 3.364564 4.128993 5.106746 4.958272 3.929980 22 H 2.588624 3.196962 3.873340 6.207713 5.582300 23 H 3.229557 1.878404 2.302752 6.491710 7.310576 11 12 13 14 15 11 N 0.000000 12 C 3.679970 0.000000 13 O 3.818757 3.179730 0.000000 14 H 2.368853 3.399453 2.871227 0.000000 15 H 3.644635 2.742600 3.253848 1.763760 0.000000 16 H 3.639424 6.062655 6.257200 5.933620 7.120042 17 H 4.941312 5.252521 7.040742 6.871858 7.252618 18 H 1.014894 4.447268 4.566214 3.341824 4.656028 19 H 1.011584 3.960692 4.273955 2.087199 3.322021 20 H 4.177798 1.096406 2.713049 3.866269 3.349885 21 H 3.906137 1.089180 4.105032 4.165931 3.614544 22 H 4.392456 1.094861 3.653834 3.611192 2.412462 23 H 4.730032 3.981576 0.975581 3.661743 3.962644 16 17 18 19 20 16 H 0.000000 17 H 3.541838 0.000000 18 H 2.744196 4.556621 0.000000 19 H 4.420050 5.557161 1.700337 0.000000 20 H 6.240949 5.555955 4.888497 4.627847 0.000000 21 H 5.776765 4.398104 4.502071 4.234122 1.771391 22 H 7.067021 6.139344 5.247999 4.457572 1.788572 23 H 6.994418 7.863965 5.435557 5.179759 3.361324 21 22 23 21 H 0.000000 22 H 1.784022 0.000000 23 H 4.921283 4.357438 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.042524 -0.508597 1.614602 2 15 0 2.468743 -0.105333 0.308580 3 7 0 0.897231 -0.451707 0.027622 4 6 0 -0.057268 0.239988 -0.516051 5 7 0 -1.239088 -0.402509 -0.821772 6 6 0 -2.514878 0.287224 -0.863100 7 6 0 -3.371464 0.180030 0.401849 8 8 0 -4.578787 0.242241 0.399807 9 8 0 2.656923 1.509865 0.027813 10 8 0 3.257903 -0.767289 -0.957221 11 7 0 -0.016450 1.590961 -0.805992 12 6 0 -1.305750 -1.852127 -0.647789 13 8 0 -2.626523 0.059322 1.523065 14 1 0 -2.363485 1.356497 -1.024893 15 1 0 -3.129032 -0.087297 -1.688402 16 1 0 3.302819 1.863027 0.661604 17 1 0 3.925593 -1.382204 -0.613248 18 1 0 0.889530 2.015532 -0.635853 19 1 0 -0.449269 1.875993 -1.674742 20 1 0 -1.486257 -2.130012 0.397345 21 1 0 -0.362255 -2.296728 -0.961570 22 1 0 -2.117989 -2.237824 -1.272470 23 1 0 -3.252790 0.030768 2.270549 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5921798 0.3274187 0.3247626 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 997.0681168226 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.25653731 A.U. after 13 cycles Convg = 0.7611D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002127329 RMS 0.000436131 Step number 16 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.60D+00 RLast= 2.47D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00122 0.00541 0.01103 0.01458 0.02007 Eigenvalues --- 0.02516 0.02614 0.02971 0.03309 0.03964 Eigenvalues --- 0.04331 0.04632 0.05176 0.05475 0.05536 Eigenvalues --- 0.06842 0.07699 0.07975 0.10888 0.13613 Eigenvalues --- 0.13823 0.14367 0.15462 0.15822 0.15984 Eigenvalues --- 0.16009 0.16043 0.16132 0.16284 0.16702 Eigenvalues --- 0.17227 0.20914 0.21757 0.22957 0.23703 Eigenvalues --- 0.23893 0.24645 0.25392 0.27083 0.33396 Eigenvalues --- 0.34187 0.34434 0.34508 0.34896 0.35507 Eigenvalues --- 0.38189 0.41311 0.41915 0.47224 0.53372 Eigenvalues --- 0.55312 0.60387 0.61794 0.63052 0.69892 Eigenvalues --- 0.76359 0.76831 0.79442 0.84096 0.92771 Eigenvalues --- 0.95058 1.00065 1.048021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.366 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.58596 -0.15904 -0.49979 -0.12199 0.19546 DIIS coeff's: 0.01668 -0.01728 Cosine: 0.764 > 0.500 Length: 1.336 GDIIS step was calculated using 7 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.04794634 RMS(Int)= 0.00074019 Iteration 2 RMS(Cart)= 0.00099781 RMS(Int)= 0.00005607 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00005607 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80135 0.00070 -0.00012 0.00081 0.00069 2.80204 R2 3.08701 -0.00213 -0.00251 -0.00194 -0.00445 3.08255 R3 3.11839 0.00163 -0.00096 0.00240 0.00144 3.11984 R4 3.08391 -0.00066 -0.00175 0.00012 -0.00162 3.08229 R5 2.45307 0.00002 0.00059 0.00014 0.00072 2.45380 R6 2.60684 -0.00068 0.00466 -0.00125 0.00341 2.61025 R7 2.61224 -0.00023 -0.00755 -0.00094 -0.00849 2.60375 R8 2.74178 -0.00026 -0.00262 -0.00014 -0.00276 2.73902 R9 2.76192 0.00016 -0.00157 0.00035 -0.00123 2.76069 R10 2.89401 0.00018 -0.00035 0.00120 0.00085 2.89487 R11 2.06356 0.00006 0.00008 0.00009 0.00016 2.06373 R12 2.06886 -0.00008 -0.00022 -0.00010 -0.00032 2.06854 R13 2.28454 0.00017 0.00021 0.00012 0.00033 2.28487 R14 2.55402 -0.00203 -0.00307 -0.00104 -0.00411 2.54991 R15 1.83566 0.00039 -0.00088 0.00056 -0.00032 1.83534 R16 1.83435 0.00056 -0.00196 0.00120 -0.00075 1.83359 R17 1.91787 0.00057 -0.00176 0.00106 -0.00070 1.91717 R18 1.91162 0.00014 -0.00125 -0.00022 -0.00147 1.91015 R19 2.07191 -0.00002 0.00119 -0.00008 0.00111 2.07302 R20 2.05825 -0.00001 -0.00066 -0.00002 -0.00068 2.05757 R21 2.06899 -0.00000 0.00004 0.00015 0.00019 2.06917 R22 1.84358 0.00049 -0.00097 0.00065 -0.00032 1.84326 A1 2.05579 0.00037 0.00171 0.00115 0.00286 2.05865 A2 1.95199 -0.00033 -0.00265 -0.00204 -0.00471 1.94728 A3 1.96691 -0.00019 -0.00244 -0.00002 -0.00246 1.96445 A4 1.86291 -0.00014 0.00192 0.00105 0.00297 1.86589 A5 1.81913 -0.00006 -0.00010 -0.00050 -0.00061 1.81852 A6 1.78228 0.00037 0.00193 0.00040 0.00232 1.78460 A7 2.30019 0.00035 0.00221 0.00210 0.00430 2.30449 A8 2.06529 0.00047 -0.00031 0.00102 0.00073 2.06602 A9 2.19801 -0.00041 -0.00124 -0.00201 -0.00323 2.19478 A10 2.01972 -0.00006 0.00153 0.00098 0.00253 2.02225 A11 2.13912 -0.00027 0.00072 -0.00123 -0.00060 2.13853 A12 2.06536 0.00010 0.00143 -0.00046 0.00088 2.06623 A13 2.02060 0.00014 -0.00283 -0.00128 -0.00420 2.01641 A14 2.02086 -0.00053 0.00186 -0.00094 0.00092 2.02178 A15 1.92603 0.00005 0.00394 0.00256 0.00651 1.93254 A16 1.93063 0.00013 -0.00108 -0.00167 -0.00276 1.92787 A17 1.84260 0.00027 -0.00226 0.00143 -0.00082 1.84177 A18 1.85974 0.00017 0.00090 -0.00022 0.00067 1.86042 A19 1.87660 -0.00006 -0.00395 -0.00117 -0.00512 1.87148 A20 2.15747 -0.00012 -0.00173 -0.00045 -0.00218 2.15529 A21 1.96404 -0.00022 0.00157 -0.00043 0.00114 1.96518 A22 2.16090 0.00034 0.00004 0.00096 0.00100 2.16190 A23 1.89723 -0.00056 0.00054 -0.00570 -0.00516 1.89207 A24 1.89096 -0.00040 -0.00561 -0.00047 -0.00608 1.88488 A25 1.98236 -0.00042 0.00294 -0.00152 0.00118 1.98354 A26 2.02960 0.00050 0.00625 0.00386 0.00987 2.03947 A27 1.99111 -0.00008 0.00839 -0.00091 0.00715 1.99825 A28 1.95235 -0.00009 0.00118 -0.00108 0.00010 1.95245 A29 1.90823 0.00000 -0.00052 -0.00023 -0.00075 1.90747 A30 1.89159 -0.00020 0.00118 -0.00048 0.00069 1.89229 A31 1.88996 0.00009 -0.00307 0.00164 -0.00143 1.88853 A32 1.90970 0.00011 -0.00055 -0.00009 -0.00063 1.90907 A33 1.91183 0.00010 0.00183 0.00026 0.00209 1.91392 A34 1.85919 0.00001 0.00103 0.00018 0.00120 1.86039 D1 2.40331 -0.00059 -0.04575 -0.02514 -0.07088 2.33244 D2 0.19202 -0.00031 -0.04511 -0.02416 -0.06927 0.12275 D3 -1.68597 -0.00064 -0.04788 -0.02478 -0.07267 -1.75864 D4 0.24671 0.00001 -0.01542 -0.00432 -0.01973 0.22698 D5 2.51852 0.00015 -0.01362 -0.00350 -0.01714 2.50138 D6 -1.86066 0.00018 -0.01237 -0.00354 -0.01590 -1.87656 D7 0.08935 -0.00001 0.00711 0.00109 0.00820 0.09755 D8 -2.15961 -0.00031 0.00665 0.00001 0.00665 -2.15297 D9 2.18632 -0.00027 0.00390 -0.00111 0.00281 2.18913 D10 2.95411 -0.00012 0.00793 0.00665 0.01459 2.96870 D11 -0.20794 -0.00033 0.00976 0.00637 0.01613 -0.19181 D12 2.65681 -0.00001 -0.00385 -0.00134 -0.00518 2.65163 D13 -0.10975 0.00008 -0.00050 0.00814 0.00765 -0.10210 D14 -0.46639 0.00018 -0.00545 -0.00106 -0.00651 -0.47290 D15 3.05023 0.00027 -0.00210 0.00843 0.00632 3.05655 D16 0.09829 0.00009 0.00591 0.00629 0.01210 0.11039 D17 2.46169 0.00005 0.02877 0.00743 0.03630 2.49799 D18 -3.06329 -0.00011 0.00769 0.00601 0.01360 -3.04969 D19 -0.69989 -0.00014 0.03054 0.00716 0.03780 -0.66209 D20 -1.69577 0.00007 0.03045 0.01713 0.04758 -1.64819 D21 0.39544 0.00009 0.03187 0.02032 0.05218 0.44763 D22 2.46991 0.00013 0.02878 0.01943 0.04820 2.51811 D23 1.07968 -0.00002 0.02802 0.00803 0.03607 1.11575 D24 -3.11229 -0.00000 0.02945 0.01122 0.04067 -3.07162 D25 -1.03783 0.00004 0.02635 0.01033 0.03669 -1.00114 D26 1.41233 -0.00010 0.03153 0.00496 0.03649 1.44882 D27 -0.68098 -0.00016 0.03497 0.00376 0.03872 -0.64226 D28 -2.76396 -0.00016 0.03236 0.00386 0.03623 -2.72774 D29 -1.37935 0.00007 0.03395 0.01382 0.04777 -1.33158 D30 2.81053 0.00001 0.03738 0.01261 0.05000 2.86052 D31 0.72754 0.00001 0.03478 0.01272 0.04750 0.77504 D32 -2.65219 -0.00008 -0.02696 -0.01099 -0.03795 -2.69013 D33 0.53033 -0.00009 -0.02366 -0.01312 -0.03679 0.49355 D34 1.49493 -0.00001 -0.03153 -0.01474 -0.04626 1.44867 D35 -1.60574 -0.00003 -0.02823 -0.01687 -0.04510 -1.65084 D36 -0.49711 -0.00014 -0.02644 -0.01396 -0.04039 -0.53750 D37 2.68541 -0.00015 -0.02314 -0.01609 -0.03923 2.64618 D38 3.10675 0.00001 0.00030 0.00079 0.00109 3.10784 D39 0.00618 0.00001 0.00365 -0.00131 0.00234 0.00852 Item Value Threshold Converged? Maximum Force 0.002127 0.002500 YES RMS Force 0.000436 0.001667 YES Maximum Displacement 0.165873 0.010000 NO RMS Displacement 0.047838 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.482778 0.000000 3 N 2.669636 1.631218 0.000000 4 C 3.821228 2.680227 1.298493 0.000000 5 N 4.921874 3.889887 2.301904 1.381286 0.000000 6 C 6.113357 5.132842 3.602562 2.482319 1.449429 7 C 6.499965 5.815422 4.312320 3.418224 2.526473 8 O 7.685923 7.024139 5.516366 4.593914 3.619289 9 O 2.593120 1.650946 2.636839 3.047433 4.424508 10 O 2.591209 1.631076 2.574114 3.523331 4.537530 11 N 4.394480 3.204940 2.382270 1.377847 2.338171 12 C 5.094743 4.270558 2.699515 2.441488 1.460894 13 O 5.606684 5.183987 3.824578 3.248803 2.754091 14 H 6.293606 5.240845 3.892293 2.627625 2.100920 15 H 6.998958 5.950802 4.393792 3.313147 2.099570 16 H 2.557014 2.163688 3.392149 3.899367 5.277279 17 H 2.541526 2.140042 3.223364 4.322220 5.277891 18 H 3.970678 2.803280 2.548849 2.012248 3.226231 19 H 5.339481 4.061741 3.188784 2.044110 2.555228 20 H 5.004284 4.477637 2.973061 2.931488 2.128709 21 H 4.624229 3.777954 2.418378 2.582582 2.090620 22 H 6.169819 5.292202 3.732605 3.307084 2.084239 23 H 6.241592 5.981871 4.700619 4.206001 3.709001 6 7 8 9 10 6 C 0.000000 7 C 1.531898 0.000000 8 O 2.419227 1.209103 0.000000 9 O 5.396151 6.170105 7.335012 0.000000 10 O 5.900018 6.829558 8.020619 2.555143 0.000000 11 N 2.821412 3.802466 4.870919 2.801406 4.090289 12 C 2.461777 3.096091 4.051814 5.240896 4.701368 13 O 2.399156 1.349353 2.258560 5.656275 6.397089 14 H 1.092077 2.105932 2.841199 5.160854 6.064221 15 H 1.094626 2.121958 2.570689 6.259210 6.510222 16 H 6.205159 6.846595 7.999929 0.971221 3.095363 17 H 6.677065 7.508694 8.702140 3.222459 0.970296 18 H 3.827957 4.721592 5.801512 1.953262 3.721295 19 H 2.717253 3.918181 4.847634 3.563309 4.700597 20 H 2.887397 2.963843 3.883722 5.567057 5.136038 21 H 3.365853 4.132750 5.130347 4.930526 3.908402 22 H 2.600225 3.259751 3.959493 6.193236 5.566973 23 H 3.229498 1.877204 2.302758 6.458260 7.256820 11 12 13 14 15 11 N 0.000000 12 C 3.678359 0.000000 13 O 3.772983 3.183037 0.000000 14 H 2.389106 3.397996 2.890833 0.000000 15 H 3.669692 2.718674 3.245856 1.760377 0.000000 16 H 3.614026 6.057363 6.206667 5.942124 7.119001 17 H 4.979516 5.250697 6.973802 6.914879 7.288394 18 H 1.014522 4.445260 4.519772 3.364336 4.680283 19 H 1.010807 3.963090 4.216720 2.065382 3.347008 20 H 4.184735 1.096995 2.703756 3.859456 3.289619 21 H 3.897839 1.088821 4.079364 4.168574 3.616569 22 H 4.388263 1.094960 3.704167 3.609576 2.395581 23 H 4.675306 3.993417 0.975414 3.676161 3.957150 16 17 18 19 20 16 H 0.000000 17 H 3.546033 0.000000 18 H 2.715248 4.595353 0.000000 19 H 4.398167 5.638661 1.703299 0.000000 20 H 6.274080 5.565392 4.903287 4.627590 0.000000 21 H 5.746777 4.380318 4.487985 4.248674 1.770661 22 H 7.049550 6.125646 5.239731 4.454059 1.788732 23 H 6.929100 7.781305 5.376778 5.113230 3.357125 21 22 23 21 H 0.000000 22 H 1.785125 0.000000 23 H 4.902388 4.425244 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.002609 0.300172 1.675448 2 15 0 -2.457360 0.069827 0.315935 3 7 0 -0.894807 0.451138 0.044087 4 6 0 0.066646 -0.190725 -0.547272 5 7 0 1.244416 0.483241 -0.805299 6 6 0 2.525386 -0.189828 -0.888593 7 6 0 3.350331 -0.217342 0.401918 8 8 0 4.555680 -0.310534 0.421366 9 8 0 -2.659129 -1.497672 -0.161411 10 8 0 -3.274807 0.889477 -0.833135 11 7 0 0.033956 -1.513154 -0.932727 12 6 0 1.302661 1.914583 -0.518803 13 8 0 2.581137 -0.178652 1.509888 14 1 0 2.394575 -1.235730 -1.174268 15 1 0 3.154743 0.278482 -1.652007 16 1 0 -3.279140 -1.927204 0.450438 17 1 0 -3.926426 1.456237 -0.390812 18 1 0 -0.871896 -1.951875 -0.805404 19 1 0 0.494366 -1.746970 -1.801681 20 1 0 1.521694 2.111165 0.537974 21 1 0 0.342137 2.368520 -0.757269 22 1 0 2.085470 2.360435 -1.141187 23 1 0 3.187618 -0.231511 2.272003 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5793390 0.3296549 0.3271102 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 998.0353763427 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.25666289 A.U. after 16 cycles Convg = 0.5944D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001757597 RMS 0.000423474 Step number 17 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.71D+00 RLast= 2.31D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00112 0.00447 0.01091 0.01457 0.01962 Eigenvalues --- 0.02528 0.02585 0.03017 0.03289 0.03965 Eigenvalues --- 0.04075 0.04601 0.05114 0.05485 0.05541 Eigenvalues --- 0.06837 0.07716 0.07981 0.10913 0.13549 Eigenvalues --- 0.13810 0.14307 0.15465 0.15848 0.15951 Eigenvalues --- 0.16009 0.16048 0.16133 0.16242 0.16645 Eigenvalues --- 0.17763 0.20822 0.21754 0.22936 0.23522 Eigenvalues --- 0.23824 0.24657 0.25275 0.26999 0.33460 Eigenvalues --- 0.34183 0.34495 0.34509 0.34897 0.35533 Eigenvalues --- 0.38463 0.41309 0.42601 0.47424 0.53227 Eigenvalues --- 0.55999 0.60993 0.61827 0.62882 0.72099 Eigenvalues --- 0.76213 0.76806 0.80268 0.83993 0.91654 Eigenvalues --- 0.95106 1.00068 1.058511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.474 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.08375 -1.50292 0.01951 0.58405 -0.19668 DIIS coeff's: -0.07863 0.09093 Cosine: 0.830 > 0.500 Length: 1.459 GDIIS step was calculated using 7 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.03501236 RMS(Int)= 0.00040900 Iteration 2 RMS(Cart)= 0.00065912 RMS(Int)= 0.00003078 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00003078 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80204 0.00098 0.00064 0.00062 0.00126 2.80331 R2 3.08255 -0.00124 -0.00371 -0.00151 -0.00521 3.07734 R3 3.11984 0.00176 0.00221 0.00195 0.00416 3.12400 R4 3.08229 -0.00047 -0.00054 -0.00055 -0.00109 3.08120 R5 2.45380 -0.00017 0.00025 0.00071 0.00096 2.45475 R6 2.61025 -0.00118 0.00061 -0.00001 0.00061 2.61086 R7 2.60375 0.00162 -0.00447 0.00018 -0.00429 2.59946 R8 2.73902 0.00058 -0.00111 0.00107 -0.00004 2.73899 R9 2.76069 0.00052 -0.00061 0.00135 0.00075 2.76144 R10 2.89487 0.00037 0.00072 0.00093 0.00165 2.89652 R11 2.06373 0.00003 0.00004 -0.00005 -0.00002 2.06371 R12 2.06854 -0.00002 -0.00021 0.00001 -0.00021 2.06834 R13 2.28487 0.00020 0.00023 -0.00001 0.00023 2.28510 R14 2.54991 -0.00069 -0.00261 -0.00082 -0.00343 2.54648 R15 1.83534 0.00061 -0.00003 0.00044 0.00041 1.83575 R16 1.83359 0.00105 0.00016 0.00040 0.00056 1.83416 R17 1.91717 0.00094 0.00008 0.00064 0.00071 1.91788 R18 1.91015 0.00038 -0.00097 0.00006 -0.00091 1.90923 R19 2.07302 -0.00025 0.00041 -0.00085 -0.00043 2.07259 R20 2.05757 0.00002 -0.00029 -0.00026 -0.00055 2.05702 R21 2.06917 0.00002 0.00004 0.00015 0.00019 2.06937 R22 1.84326 0.00066 -0.00010 0.00049 0.00039 1.84365 A1 2.05865 0.00025 0.00153 0.00201 0.00354 2.06219 A2 1.94728 -0.00002 -0.00296 -0.00051 -0.00346 1.94382 A3 1.96445 0.00008 -0.00073 -0.00005 -0.00078 1.96367 A4 1.86589 -0.00022 0.00119 -0.00023 0.00096 1.86685 A5 1.81852 -0.00016 -0.00026 -0.00130 -0.00156 1.81696 A6 1.78460 0.00001 0.00144 -0.00025 0.00120 1.78580 A7 2.30449 0.00008 0.00184 0.00111 0.00295 2.30744 A8 2.06602 0.00039 0.00011 0.00064 0.00074 2.06676 A9 2.19478 -0.00036 -0.00359 -0.00009 -0.00369 2.19109 A10 2.02225 -0.00004 0.00346 -0.00054 0.00293 2.02518 A11 2.13853 -0.00042 -0.00014 -0.00166 -0.00170 2.13683 A12 2.06623 0.00014 -0.00049 0.00124 0.00089 2.06712 A13 2.01641 0.00023 -0.00217 -0.00028 -0.00233 2.01408 A14 2.02178 -0.00001 -0.00030 0.00197 0.00166 2.02344 A15 1.93254 -0.00005 0.00504 0.00019 0.00523 1.93777 A16 1.92787 -0.00008 -0.00216 -0.00137 -0.00352 1.92436 A17 1.84177 0.00013 0.00023 -0.00018 0.00002 1.84179 A18 1.86042 0.00002 -0.00004 0.00047 0.00042 1.86084 A19 1.87148 0.00001 -0.00307 -0.00126 -0.00432 1.86716 A20 2.15529 -0.00013 -0.00148 -0.00059 -0.00207 2.15322 A21 1.96518 -0.00013 0.00025 0.00094 0.00119 1.96637 A22 2.16190 0.00026 0.00119 -0.00030 0.00089 2.16279 A23 1.89207 -0.00058 -0.00515 -0.00183 -0.00697 1.88510 A24 1.88488 0.00030 -0.00189 0.00111 -0.00078 1.88410 A25 1.98354 -0.00013 0.00090 0.00028 0.00110 1.98464 A26 2.03947 0.00024 0.00753 0.00190 0.00935 2.04882 A27 1.99825 -0.00033 0.00309 0.00035 0.00334 2.00159 A28 1.95245 -0.00021 -0.00085 -0.00107 -0.00192 1.95053 A29 1.90747 0.00000 -0.00041 0.00035 -0.00006 1.90742 A30 1.89229 -0.00007 0.00006 0.00051 0.00057 1.89286 A31 1.88853 0.00021 0.00048 0.00046 0.00094 1.88947 A32 1.90907 0.00009 -0.00041 0.00013 -0.00028 1.90879 A33 1.91392 -0.00001 0.00116 -0.00039 0.00077 1.91470 A34 1.86039 -0.00000 0.00020 0.00116 0.00136 1.86175 D1 2.33244 -0.00044 -0.04164 -0.01943 -0.06107 2.27136 D2 0.12275 -0.00041 -0.03984 -0.02007 -0.05991 0.06284 D3 -1.75864 -0.00029 -0.04177 -0.01919 -0.06096 -1.81960 D4 0.22698 0.00019 -0.00429 0.00480 0.00051 0.22749 D5 2.50138 0.00033 -0.00354 0.00686 0.00332 2.50470 D6 -1.87656 0.00009 -0.00285 0.00525 0.00240 -1.87416 D7 0.09755 -0.00016 -0.00339 -0.00878 -0.01218 0.08538 D8 -2.15297 -0.00042 -0.00467 -0.01033 -0.01500 -2.16797 D9 2.18913 -0.00014 -0.00639 -0.00956 -0.01595 2.17318 D10 2.96870 0.00018 0.01398 0.00727 0.02126 2.98996 D11 -0.19181 -0.00001 0.01237 0.00787 0.02023 -0.17158 D12 2.65163 0.00000 -0.00181 0.00417 0.00237 2.65400 D13 -0.10210 0.00009 0.00586 0.00629 0.01214 -0.08996 D14 -0.47290 0.00017 -0.00026 0.00362 0.00336 -0.46954 D15 3.05655 0.00026 0.00740 0.00575 0.01314 3.06969 D16 0.11039 0.00027 0.00931 0.00444 0.01371 0.12410 D17 2.49799 -0.00014 0.02419 0.00759 0.03180 2.52980 D18 -3.04969 0.00009 0.00767 0.00504 0.01269 -3.03701 D19 -0.66209 -0.00032 0.02256 0.00819 0.03078 -0.63131 D20 -1.64819 0.00004 0.02407 0.01286 0.03697 -1.61122 D21 0.44763 0.00016 0.02803 0.01419 0.04229 0.48992 D22 2.51811 0.00009 0.02607 0.01188 0.03799 2.55610 D23 1.11575 -0.00006 0.01706 0.01112 0.02812 1.14387 D24 -3.07162 0.00006 0.02102 0.01244 0.03344 -3.03818 D25 -1.00114 -0.00001 0.01905 0.01014 0.02914 -0.97200 D26 1.44882 -0.00014 0.01532 -0.00133 0.01402 1.46284 D27 -0.64226 -0.00027 0.01553 -0.00146 0.01409 -0.62816 D28 -2.72774 -0.00021 0.01432 -0.00150 0.01285 -2.71488 D29 -1.33158 0.00008 0.02209 0.00098 0.02304 -1.30854 D30 2.86052 -0.00005 0.02229 0.00086 0.02312 2.88364 D31 0.77504 0.00001 0.02109 0.00082 0.02188 0.79692 D32 -2.69013 0.00003 -0.02211 -0.00911 -0.03123 -2.72136 D33 0.49355 -0.00007 -0.02117 -0.01050 -0.03167 0.46188 D34 1.44867 0.00001 -0.02855 -0.01050 -0.03904 1.40963 D35 -1.65084 -0.00009 -0.02761 -0.01188 -0.03948 -1.69032 D36 -0.53750 -0.00007 -0.02515 -0.00920 -0.03435 -0.57186 D37 2.64618 -0.00017 -0.02421 -0.01058 -0.03480 2.61138 D38 3.10784 -0.00000 0.00031 -0.00063 -0.00031 3.10752 D39 0.00852 -0.00009 0.00133 -0.00200 -0.00067 0.00784 Item Value Threshold Converged? Maximum Force 0.001758 0.002500 YES RMS Force 0.000423 0.001667 YES Maximum Displacement 0.107987 0.010000 NO RMS Displacement 0.034907 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.483446 0.000000 3 N 2.670623 1.628458 0.000000 4 C 3.808688 2.679831 1.298999 0.000000 5 N 4.914367 3.890362 2.303122 1.381607 0.000000 6 C 6.092378 5.129906 3.603271 2.481424 1.449409 7 C 6.448186 5.789396 4.302267 3.401966 2.528516 8 O 7.629987 6.997203 5.508144 4.578165 3.625106 9 O 2.592475 1.653147 2.637344 3.047958 4.424260 10 O 2.590592 1.630499 2.569920 3.546403 4.558140 11 N 4.363345 3.199973 2.378429 1.375575 2.338659 12 C 5.101030 4.273277 2.701605 2.442751 1.461290 13 O 5.536147 5.141519 3.803836 3.223203 2.749075 14 H 6.288578 5.254420 3.907801 2.639847 2.104573 15 H 6.983973 5.954191 4.394149 3.318355 2.096976 16 H 2.548642 2.160910 3.389887 3.892235 5.271102 17 H 2.539089 2.139178 3.224823 4.345079 5.303386 18 H 3.939032 2.797546 2.544957 2.011229 3.226706 19 H 5.322606 4.073771 3.195413 2.047345 2.556252 20 H 5.019578 4.490512 2.989587 2.937063 2.127537 21 H 4.631120 3.774223 2.408115 2.579903 2.090704 22 H 6.175885 5.291493 3.730427 3.306502 2.085076 23 H 6.156227 5.930428 4.677668 4.178221 3.706773 6 7 8 9 10 6 C 0.000000 7 C 1.532772 0.000000 8 O 2.418802 1.209223 0.000000 9 O 5.397790 6.152266 7.311107 0.000000 10 O 5.924465 6.828969 8.024843 2.557649 0.000000 11 N 2.821291 3.771679 4.834858 2.798697 4.127599 12 C 2.460286 3.111111 4.077723 5.241579 4.709870 13 O 2.399387 1.347540 2.257573 5.633197 6.368879 14 H 1.092068 2.106695 2.826168 5.178835 6.104446 15 H 1.094517 2.122961 2.577465 6.268758 6.545640 16 H 6.197302 6.814717 7.959251 0.971435 3.092960 17 H 6.701975 7.504974 8.703729 3.218707 0.970593 18 H 3.829311 4.693005 5.765416 1.949059 3.755434 19 H 2.704034 3.871117 4.792685 3.565278 4.772050 20 H 2.873665 2.963208 3.890270 5.584042 5.145493 21 H 3.367073 4.140827 5.152371 4.920925 3.909027 22 H 2.606721 3.300372 4.018224 6.186905 5.572402 23 H 3.230493 1.876693 2.303222 6.425593 7.219943 11 12 13 14 15 11 N 0.000000 12 C 3.679131 0.000000 13 O 3.733253 3.187754 0.000000 14 H 2.403982 3.398446 2.908856 0.000000 15 H 3.688254 2.701214 3.238814 1.757479 0.000000 16 H 3.597019 6.055489 6.169880 5.951443 7.119724 17 H 5.008656 5.271126 6.938175 6.953618 7.325880 18 H 1.014899 4.445858 4.482768 3.381750 4.698488 19 H 1.010323 3.970751 4.164207 2.042697 3.366122 20 H 4.183620 1.096765 2.703366 3.858177 3.250458 21 H 3.898370 1.088528 4.068724 4.170987 3.612543 22 H 4.389779 1.095063 3.732016 3.606106 2.381390 23 H 4.627027 4.006404 0.975618 3.689911 3.952957 16 17 18 19 20 16 H 0.000000 17 H 3.533888 0.000000 18 H 2.695668 4.618489 0.000000 19 H 4.384340 5.703976 1.705035 0.000000 20 H 6.288196 5.583498 4.907253 4.625298 0.000000 21 H 5.736319 4.398585 4.485319 4.268161 1.770841 22 H 7.041913 6.145929 5.238743 4.461925 1.788454 23 H 6.879476 7.734572 5.328493 5.050947 3.364782 21 22 23 21 H 0.000000 22 H 1.785456 0.000000 23 H 4.898774 4.466753 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.969210 0.120582 1.705383 2 15 0 -2.448043 0.038972 0.318899 3 7 0 -0.896195 0.456439 0.055525 4 6 0 0.073565 -0.139330 -0.570593 5 7 0 1.247450 0.558392 -0.780397 6 6 0 2.532418 -0.100986 -0.902309 7 6 0 3.333455 -0.253444 0.395569 8 8 0 4.535967 -0.377367 0.424345 9 8 0 -2.654579 -1.474086 -0.314263 10 8 0 -3.291739 0.969324 -0.720885 11 7 0 0.049376 -1.433851 -1.035174 12 6 0 1.299654 1.965737 -0.390496 13 8 0 2.547821 -0.285454 1.489927 14 1 0 2.417613 -1.113285 -1.295605 15 1 0 3.172808 0.443557 -1.603268 16 1 0 -3.262344 -1.961931 0.265664 17 1 0 -3.945232 1.472655 -0.209362 18 1 0 -0.857573 -1.881246 -0.949734 19 1 0 0.535042 -1.626459 -1.899919 20 1 0 1.533863 2.084145 0.674408 21 1 0 0.332397 2.427538 -0.580358 22 1 0 2.070053 2.462930 -0.989199 23 1 0 3.138968 -0.415194 2.255135 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5687498 0.3316524 0.3288247 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 998.7051855049 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.25676892 A.U. after 13 cycles Convg = 0.5309D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002127288 RMS 0.000370312 Step number 18 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.45D+00 RLast= 1.80D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00077 0.00334 0.01045 0.01393 0.01846 Eigenvalues --- 0.02466 0.02592 0.03035 0.03237 0.03787 Eigenvalues --- 0.03977 0.04547 0.04874 0.05472 0.05579 Eigenvalues --- 0.06819 0.07707 0.08005 0.10902 0.13561 Eigenvalues --- 0.13850 0.14437 0.15603 0.15833 0.16002 Eigenvalues --- 0.16046 0.16122 0.16170 0.16333 0.17025 Eigenvalues --- 0.17595 0.20797 0.21773 0.23085 0.23667 Eigenvalues --- 0.23856 0.24776 0.25573 0.26923 0.33540 Eigenvalues --- 0.34181 0.34493 0.34508 0.34916 0.35651 Eigenvalues --- 0.38328 0.41319 0.42348 0.46878 0.54355 Eigenvalues --- 0.58671 0.61551 0.62352 0.64182 0.69503 Eigenvalues --- 0.76468 0.76775 0.78135 0.81946 0.92574 Eigenvalues --- 0.95247 0.99689 1.025931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.286 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.06046 -0.03158 -2.04485 1.06598 0.18483 DIIS coeff's: -0.34711 0.01660 0.04058 0.05508 Cosine: 0.655 > 0.500 Length: 1.503 GDIIS step was calculated using 9 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.05749588 RMS(Int)= 0.00113575 Iteration 2 RMS(Cart)= 0.00206792 RMS(Int)= 0.00007323 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00007322 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007322 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80331 0.00069 0.00159 0.00081 0.00240 2.80571 R2 3.07734 -0.00008 -0.00789 -0.00085 -0.00874 3.06860 R3 3.12400 0.00123 0.00725 0.00136 0.00862 3.13261 R4 3.08120 -0.00040 -0.00034 -0.00197 -0.00232 3.07888 R5 2.45475 -0.00032 0.00147 -0.00018 0.00129 2.45604 R6 2.61086 -0.00112 -0.00142 0.00048 -0.00094 2.60992 R7 2.59946 0.00213 -0.00586 0.00200 -0.00386 2.59560 R8 2.73899 0.00059 -0.00007 0.00136 0.00129 2.74028 R9 2.76144 0.00033 0.00059 0.00124 0.00183 2.76327 R10 2.89652 0.00020 0.00208 0.00071 0.00279 2.89931 R11 2.06371 -0.00001 -0.00002 -0.00024 -0.00026 2.06345 R12 2.06834 -0.00002 -0.00017 -0.00032 -0.00050 2.06784 R13 2.28510 0.00023 0.00027 0.00019 0.00046 2.28556 R14 2.54648 0.00036 -0.00434 -0.00084 -0.00518 2.54130 R15 1.83575 0.00054 0.00037 0.00073 0.00110 1.83685 R16 1.83416 0.00076 0.00114 0.00014 0.00128 1.83544 R17 1.91788 0.00068 0.00097 0.00078 0.00175 1.91963 R18 1.90923 0.00043 -0.00158 0.00052 -0.00106 1.90817 R19 2.07259 -0.00002 -0.00074 0.00020 -0.00054 2.07205 R20 2.05702 0.00009 -0.00058 -0.00005 -0.00062 2.05640 R21 2.06937 -0.00006 0.00028 -0.00038 -0.00010 2.06927 R22 1.84365 0.00048 0.00013 0.00070 0.00083 1.84448 A1 2.06219 0.00029 0.00395 0.00393 0.00788 2.07006 A2 1.94382 -0.00000 -0.00509 -0.00121 -0.00630 1.93752 A3 1.96367 0.00005 -0.00018 -0.00106 -0.00124 1.96243 A4 1.86685 -0.00036 0.00037 -0.00119 -0.00082 1.86603 A5 1.81696 -0.00010 -0.00095 -0.00175 -0.00270 1.81426 A6 1.78580 0.00008 0.00194 0.00089 0.00283 1.78862 A7 2.30744 -0.00001 0.00291 0.00164 0.00455 2.31199 A8 2.06676 0.00014 0.00148 -0.00075 0.00073 2.06749 A9 2.19109 -0.00002 -0.00575 0.00034 -0.00541 2.18568 A10 2.02518 -0.00012 0.00430 0.00040 0.00470 2.02987 A11 2.13683 -0.00021 -0.00236 -0.00127 -0.00326 2.13357 A12 2.06712 -0.00006 0.00018 -0.00040 0.00021 2.06733 A13 2.01408 0.00023 -0.00275 -0.00076 -0.00312 2.01095 A14 2.02344 0.00032 0.00032 0.00495 0.00524 2.02867 A15 1.93777 -0.00017 0.00766 -0.00035 0.00728 1.94505 A16 1.92436 -0.00009 -0.00448 -0.00204 -0.00650 1.91786 A17 1.84179 0.00003 0.00127 -0.00054 0.00066 1.84245 A18 1.86084 -0.00014 0.00037 -0.00074 -0.00036 1.86048 A19 1.86716 0.00005 -0.00567 -0.00171 -0.00736 1.85980 A20 2.15322 -0.00016 -0.00283 -0.00128 -0.00411 2.14911 A21 1.96637 -0.00010 0.00115 0.00102 0.00216 1.96853 A22 2.16279 0.00027 0.00168 0.00041 0.00208 2.16487 A23 1.88510 -0.00008 -0.01099 0.00087 -0.01012 1.87498 A24 1.88410 0.00035 0.00110 -0.00033 0.00077 1.88487 A25 1.98464 0.00002 0.00172 -0.00130 0.00043 1.98507 A26 2.04882 -0.00025 0.01336 -0.00324 0.01013 2.05895 A27 2.00159 -0.00024 0.00286 -0.00110 0.00177 2.00336 A28 1.95053 0.00011 -0.00329 0.00233 -0.00097 1.94956 A29 1.90742 -0.00010 0.00018 -0.00147 -0.00128 1.90613 A30 1.89286 -0.00013 0.00011 -0.00040 -0.00029 1.89257 A31 1.88947 0.00011 0.00283 -0.00053 0.00230 1.89177 A32 1.90879 0.00002 -0.00047 0.00023 -0.00023 1.90856 A33 1.91470 -0.00000 0.00067 -0.00019 0.00049 1.91519 A34 1.86175 -0.00008 0.00138 0.00048 0.00186 1.86361 D1 2.27136 -0.00040 -0.07443 -0.03523 -0.10967 2.16169 D2 0.06284 -0.00031 -0.07085 -0.03555 -0.10639 -0.04355 D3 -1.81960 -0.00023 -0.07273 -0.03540 -0.10813 -1.92773 D4 0.22749 0.00020 0.00938 0.00102 0.01040 0.23789 D5 2.50470 0.00030 0.01106 0.00432 0.01538 2.52008 D6 -1.87416 0.00010 0.01091 0.00234 0.01326 -1.86090 D7 0.08538 -0.00018 -0.02454 -0.00756 -0.03210 0.05327 D8 -2.16797 -0.00050 -0.02874 -0.01054 -0.03927 -2.20724 D9 2.17318 -0.00011 -0.02951 -0.00898 -0.03848 2.13469 D10 2.98996 0.00020 0.03153 0.00934 0.04089 3.03085 D11 -0.17158 0.00017 0.03277 0.00922 0.04198 -0.12960 D12 2.65400 0.00007 0.00855 0.00198 0.01055 2.66455 D13 -0.08996 0.00013 0.01960 0.00922 0.02881 -0.06115 D14 -0.46954 0.00010 0.00757 0.00209 0.00967 -0.45987 D15 3.06969 0.00016 0.01861 0.00933 0.02792 3.09762 D16 0.12410 0.00028 0.01848 0.00658 0.02505 0.14916 D17 2.52980 -0.00040 0.04211 -0.00086 0.04124 2.57104 D18 -3.03701 0.00025 0.01964 0.00644 0.02609 -3.01092 D19 -0.63131 -0.00043 0.04327 -0.00099 0.04227 -0.58904 D20 -1.61122 0.00005 0.04168 0.02374 0.06545 -1.54577 D21 0.48992 0.00018 0.04957 0.02637 0.07604 0.56596 D22 2.55610 0.00008 0.04451 0.02273 0.06730 2.62340 D23 1.14387 -0.00007 0.03176 0.01678 0.04845 1.19232 D24 -3.03818 0.00007 0.03965 0.01942 0.05904 -2.97914 D25 -0.97200 -0.00003 0.03459 0.01578 0.05030 -0.92169 D26 1.46284 -0.00013 0.01129 -0.00192 0.00937 1.47221 D27 -0.62816 -0.00027 0.00971 -0.00176 0.00796 -0.62020 D28 -2.71488 -0.00013 0.00871 -0.00044 0.00829 -2.70660 D29 -1.30854 0.00001 0.02154 0.00494 0.02647 -1.28207 D30 2.88364 -0.00012 0.01997 0.00510 0.02506 2.90870 D31 0.79692 0.00002 0.01897 0.00642 0.02538 0.82231 D32 -2.72136 0.00002 -0.03820 -0.01812 -0.05632 -2.77768 D33 0.46188 -0.00015 -0.03819 -0.02190 -0.06009 0.40179 D34 1.40963 0.00001 -0.04921 -0.02049 -0.06971 1.33992 D35 -1.69032 -0.00016 -0.04921 -0.02428 -0.07348 -1.76380 D36 -0.57186 0.00000 -0.04352 -0.01801 -0.06153 -0.63339 D37 2.61138 -0.00017 -0.04351 -0.02179 -0.06530 2.54608 D38 3.10752 0.00004 -0.00036 0.00028 -0.00007 3.10745 D39 0.00784 -0.00012 -0.00023 -0.00348 -0.00371 0.00413 Item Value Threshold Converged? Maximum Force 0.002127 0.002500 YES RMS Force 0.000370 0.001667 YES Maximum Displacement 0.182687 0.010000 NO RMS Displacement 0.057060 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.484719 0.000000 3 N 2.673921 1.623835 0.000000 4 C 3.785345 2.678778 1.299683 0.000000 5 N 4.898038 3.889497 2.303768 1.381108 0.000000 6 C 6.054464 5.124198 3.604908 2.479373 1.450094 7 C 6.360631 5.746601 4.290174 3.374490 2.534485 8 O 7.533764 6.951188 5.498062 4.549931 3.636587 9 O 2.591787 1.657707 2.636529 3.049361 4.423046 10 O 2.589517 1.629273 2.562602 3.585334 4.592794 11 N 4.308920 3.192820 2.373892 1.373534 2.339925 12 C 5.104665 4.274130 2.701839 2.443321 1.462261 13 O 5.422482 5.075782 3.778710 3.183554 2.744035 14 H 6.280934 5.278429 3.934594 2.661092 2.110163 15 H 6.953102 5.957083 4.392858 3.325814 2.092751 16 H 2.537527 2.158248 3.388087 3.883643 5.262828 17 H 2.536742 2.139080 3.233180 4.386839 5.351026 18 H 3.886498 2.789920 2.539915 2.010412 3.227056 19 H 5.285925 4.089283 3.203072 2.051135 2.557199 20 H 5.027302 4.498248 3.007374 2.940721 2.127493 21 H 4.644895 3.770974 2.393524 2.577143 2.090379 22 H 6.180640 5.289935 3.725048 3.305338 2.085669 23 H 6.018222 5.849746 4.649616 4.134257 3.706438 6 7 8 9 10 6 C 0.000000 7 C 1.534246 0.000000 8 O 2.417712 1.209466 0.000000 9 O 5.400377 6.120616 7.266915 0.000000 10 O 5.964601 6.828897 8.030843 2.563178 0.000000 11 N 2.819629 3.713830 4.764947 2.797973 4.189740 12 C 2.459252 3.141409 4.127306 5.240241 4.725357 13 O 2.400151 1.344800 2.256575 5.596613 6.326635 14 H 1.091930 2.108378 2.799376 5.210852 6.171126 15 H 1.094255 2.123778 2.589020 6.284832 6.602179 16 H 6.187690 6.764104 7.891468 0.972018 3.086899 17 H 6.747148 7.505024 8.710556 3.210024 0.971273 18 H 3.830458 4.641217 5.697524 1.946437 3.810643 19 H 2.682238 3.786373 4.690544 3.570494 4.883064 20 H 2.859349 2.979640 3.923160 5.600333 5.152287 21 H 3.368274 4.160533 5.194649 4.907731 3.915876 22 H 2.613964 3.362699 4.111478 6.177551 5.589249 23 H 3.232366 1.875882 2.304527 6.371631 7.163189 11 12 13 14 15 11 N 0.000000 12 C 3.680850 0.000000 13 O 3.664812 3.198152 0.000000 14 H 2.430979 3.398377 2.942378 0.000000 15 H 3.718448 2.672611 3.224218 1.752358 0.000000 16 H 3.574316 6.051827 6.115726 5.973577 7.123881 17 H 5.057016 5.313656 6.889671 7.021079 7.389916 18 H 1.015825 4.446311 4.422452 3.412626 4.727748 19 H 1.009762 3.982157 4.075305 2.011992 3.399505 20 H 4.178373 1.096482 2.712303 3.861363 3.192976 21 H 3.901698 1.088198 4.060429 4.172246 3.600727 22 H 4.394400 1.095010 3.769316 3.594923 2.355661 23 H 4.541745 4.032208 0.976057 3.715714 3.943344 16 17 18 19 20 16 H 0.000000 17 H 3.506137 0.000000 18 H 2.669565 4.654085 0.000000 19 H 4.364628 5.803438 1.706311 0.000000 20 H 6.301802 5.612413 4.908656 4.618842 0.000000 21 H 5.723694 4.443481 4.482913 4.296192 1.771815 22 H 7.031521 6.194334 5.238596 4.476915 1.788031 23 H 6.802733 7.667814 5.247036 4.942769 3.390960 21 22 23 21 H 0.000000 22 H 1.785451 0.000000 23 H 4.904195 4.527151 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.911582 -0.160157 1.713481 2 15 0 -2.432579 -0.008358 0.316376 3 7 0 -0.901146 0.470703 0.067270 4 6 0 0.085526 -0.054060 -0.596264 5 7 0 1.250815 0.675222 -0.729339 6 6 0 2.543744 0.042487 -0.904701 7 6 0 3.305722 -0.310650 0.379276 8 8 0 4.501142 -0.491856 0.409988 9 8 0 -2.644411 -1.411603 -0.540374 10 8 0 -3.321586 1.060494 -0.533185 11 7 0 0.079491 -1.301821 -1.170418 12 6 0 1.289738 2.031648 -0.184546 13 8 0 2.497020 -0.440690 1.445849 14 1 0 2.458134 -0.893030 -1.461291 15 1 0 3.200757 0.693950 -1.488930 16 1 0 -3.236183 -1.982609 -0.022130 17 1 0 -3.985140 1.441490 0.065070 18 1 0 -0.829706 -1.754616 -1.155030 19 1 0 0.603343 -1.433060 -2.023632 20 1 0 1.535659 2.032507 0.884002 21 1 0 0.314542 2.497185 -0.312775 22 1 0 2.046944 2.602963 -0.731616 23 1 0 3.063168 -0.694205 2.199437 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5511949 0.3353285 0.3313873 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 999.7444057541 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.25692813 A.U. after 13 cycles Convg = 0.9480D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002217899 RMS 0.000421209 Step number 19 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.48D+00 RLast= 3.17D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00059 0.00261 0.01006 0.01349 0.01853 Eigenvalues --- 0.02439 0.02610 0.03051 0.03181 0.03651 Eigenvalues --- 0.03974 0.04486 0.04754 0.05460 0.05556 Eigenvalues --- 0.06800 0.07714 0.08006 0.10938 0.13725 Eigenvalues --- 0.13876 0.14488 0.15600 0.15809 0.16001 Eigenvalues --- 0.16043 0.16136 0.16219 0.16340 0.17278 Eigenvalues --- 0.17895 0.20784 0.21961 0.23082 0.23618 Eigenvalues --- 0.23808 0.24759 0.26011 0.26914 0.33486 Eigenvalues --- 0.34185 0.34502 0.34535 0.34924 0.35897 Eigenvalues --- 0.38155 0.41517 0.42201 0.46878 0.54348 Eigenvalues --- 0.59851 0.60884 0.62113 0.65765 0.69133 Eigenvalues --- 0.76654 0.76858 0.80326 0.82428 0.94978 Eigenvalues --- 0.97286 0.99692 1.034891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.157 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.40916 0.05224 0.22931 -1.67627 1.32854 DIIS coeff's: -0.11182 -0.51414 0.18533 0.06498 0.03268 Cosine: 0.660 > 0.500 Length: 1.368 GDIIS step was calculated using 10 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.05343642 RMS(Int)= 0.00104193 Iteration 2 RMS(Cart)= 0.00192809 RMS(Int)= 0.00005483 Iteration 3 RMS(Cart)= 0.00000222 RMS(Int)= 0.00005481 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005481 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80571 0.00006 0.00158 0.00077 0.00234 2.80806 R2 3.06860 0.00168 -0.00749 0.00052 -0.00697 3.06163 R3 3.13261 0.00004 0.00706 0.00145 0.00851 3.14112 R4 3.07888 -0.00027 -0.00090 -0.00183 -0.00273 3.07615 R5 2.45604 -0.00060 0.00115 -0.00038 0.00076 2.45681 R6 2.60992 -0.00049 -0.00215 0.00080 -0.00136 2.60856 R7 2.59560 0.00222 -0.00315 0.00224 -0.00091 2.59469 R8 2.74028 0.00005 0.00079 0.00032 0.00111 2.74139 R9 2.76327 0.00009 0.00092 0.00166 0.00258 2.76585 R10 2.89931 -0.00029 0.00168 0.00025 0.00193 2.90124 R11 2.06345 0.00008 -0.00024 0.00034 0.00011 2.06356 R12 2.06784 0.00004 -0.00026 -0.00012 -0.00038 2.06747 R13 2.28556 0.00009 0.00025 0.00007 0.00031 2.28587 R14 2.54130 0.00189 -0.00399 0.00028 -0.00371 2.53760 R15 1.83685 0.00017 0.00057 0.00072 0.00129 1.83814 R16 1.83544 0.00007 0.00106 0.00023 0.00130 1.83674 R17 1.91963 0.00006 0.00116 0.00069 0.00185 1.92148 R18 1.90817 0.00052 -0.00100 0.00070 -0.00030 1.90788 R19 2.07205 0.00025 -0.00077 0.00037 -0.00040 2.07165 R20 2.05640 0.00020 -0.00050 0.00033 -0.00016 2.05623 R21 2.06927 -0.00009 0.00004 -0.00033 -0.00030 2.06897 R22 1.84448 0.00013 0.00022 0.00095 0.00117 1.84565 A1 2.07006 0.00030 0.00426 0.00428 0.00854 2.07860 A2 1.93752 0.00013 -0.00496 -0.00021 -0.00516 1.93236 A3 1.96243 0.00007 0.00003 -0.00054 -0.00050 1.96193 A4 1.86603 -0.00044 -0.00138 -0.00057 -0.00194 1.86409 A5 1.81426 -0.00041 -0.00050 -0.00529 -0.00579 1.80847 A6 1.78862 0.00032 0.00260 0.00183 0.00442 1.79305 A7 2.31199 -0.00060 0.00200 0.00041 0.00242 2.31440 A8 2.06749 0.00004 0.00138 -0.00066 0.00074 2.06823 A9 2.18568 0.00017 -0.00496 -0.00006 -0.00500 2.18068 A10 2.02987 -0.00020 0.00358 0.00072 0.00431 2.03418 A11 2.13357 -0.00004 -0.00256 -0.00128 -0.00357 2.13000 A12 2.06733 -0.00029 -0.00046 -0.00056 -0.00070 2.06664 A13 2.01095 0.00032 -0.00165 0.00069 -0.00069 2.01026 A14 2.02867 0.00017 0.00108 0.00357 0.00461 2.03328 A15 1.94505 -0.00020 0.00551 -0.00000 0.00547 1.95051 A16 1.91786 -0.00001 -0.00384 -0.00239 -0.00622 1.91164 A17 1.84245 0.00011 0.00130 0.00055 0.00179 1.84424 A18 1.86048 -0.00008 0.00033 0.00007 0.00040 1.86088 A19 1.85980 0.00002 -0.00492 -0.00216 -0.00706 1.85274 A20 2.14911 -0.00009 -0.00302 -0.00098 -0.00400 2.14511 A21 1.96853 -0.00006 0.00119 0.00098 0.00217 1.97071 A22 2.16487 0.00016 0.00183 0.00017 0.00200 2.16688 A23 1.87498 0.00066 -0.00851 0.00210 -0.00640 1.86858 A24 1.88487 0.00022 0.00210 -0.00026 0.00184 1.88671 A25 1.98507 -0.00008 0.00034 -0.00254 -0.00219 1.98288 A26 2.05895 -0.00063 0.00932 -0.00180 0.00752 2.06647 A27 2.00336 0.00003 0.00064 0.00031 0.00095 2.00431 A28 1.94956 0.00025 -0.00232 0.00109 -0.00123 1.94833 A29 1.90613 -0.00005 -0.00017 -0.00071 -0.00088 1.90526 A30 1.89257 -0.00013 -0.00064 0.00007 -0.00057 1.89200 A31 1.89177 -0.00005 0.00283 -0.00066 0.00217 1.89394 A32 1.90856 -0.00000 -0.00005 0.00030 0.00025 1.90880 A33 1.91519 -0.00000 0.00036 -0.00009 0.00027 1.91545 A34 1.86361 -0.00009 0.00109 0.00070 0.00179 1.86540 D1 2.16169 -0.00024 -0.06798 -0.04053 -0.10852 2.05317 D2 -0.04355 -0.00026 -0.06325 -0.04306 -0.10629 -0.14984 D3 -1.92773 -0.00029 -0.06540 -0.04276 -0.10818 -2.03591 D4 0.23789 0.00024 0.01599 0.00645 0.02243 0.26032 D5 2.52008 0.00039 0.01682 0.01141 0.02824 2.54831 D6 -1.86090 -0.00009 0.01683 0.00614 0.02297 -1.83793 D7 0.05327 -0.00033 -0.02976 -0.01648 -0.04624 0.00703 D8 -2.20724 -0.00045 -0.03481 -0.01764 -0.05246 -2.25970 D9 2.13469 0.00005 -0.03407 -0.01590 -0.04996 2.08473 D10 3.03085 0.00006 0.02890 0.00825 0.03718 3.06803 D11 -0.12960 0.00018 0.03138 0.00860 0.03995 -0.08965 D12 2.66455 0.00021 0.01145 0.00875 0.02025 2.68479 D13 -0.06115 0.00016 0.02215 0.01176 0.03389 -0.02726 D14 -0.45987 0.00009 0.00934 0.00845 0.01780 -0.44206 D15 3.09762 0.00004 0.02005 0.01146 0.03145 3.12907 D16 0.14916 0.00021 0.01684 0.00616 0.02301 0.17217 D17 2.57104 -0.00065 0.03033 0.00108 0.03141 2.60245 D18 -3.01092 0.00034 0.01922 0.00648 0.02570 -2.98522 D19 -0.58904 -0.00052 0.03270 0.00140 0.03410 -0.55494 D20 -1.54577 0.00007 0.03706 0.02398 0.06108 -1.48469 D21 0.56596 0.00018 0.04403 0.02740 0.07152 0.63748 D22 2.62340 0.00007 0.03892 0.02321 0.06218 2.68559 D23 1.19232 -0.00002 0.02715 0.02080 0.04787 1.24019 D24 -2.97914 0.00009 0.03412 0.02422 0.05830 -2.92083 D25 -0.92169 -0.00002 0.02901 0.02003 0.04897 -0.87272 D26 1.47221 -0.00012 -0.00065 -0.00310 -0.00374 1.46847 D27 -0.62020 -0.00017 -0.00261 -0.00249 -0.00509 -0.62530 D28 -2.70660 -0.00006 -0.00258 -0.00201 -0.00458 -2.71117 D29 -1.28207 -0.00009 0.00953 0.00014 0.00967 -1.27240 D30 2.90870 -0.00014 0.00757 0.00075 0.00832 2.91702 D31 0.82231 -0.00003 0.00760 0.00124 0.00883 0.83114 D32 -2.77768 -0.00003 -0.03568 -0.02357 -0.05925 -2.83693 D33 0.40179 -0.00023 -0.03593 -0.02861 -0.06453 0.33726 D34 1.33992 0.00003 -0.04454 -0.02638 -0.07094 1.26898 D35 -1.76380 -0.00017 -0.04479 -0.03142 -0.07622 -1.84001 D36 -0.63339 -0.00000 -0.03971 -0.02423 -0.06394 -0.69733 D37 2.54608 -0.00020 -0.03996 -0.02926 -0.06922 2.47686 D38 3.10745 0.00010 -0.00087 0.00138 0.00052 3.10797 D39 0.00413 -0.00010 -0.00101 -0.00368 -0.00469 -0.00056 Item Value Threshold Converged? Maximum Force 0.002218 0.002500 YES RMS Force 0.000421 0.001667 YES Maximum Displacement 0.170139 0.010000 NO RMS Displacement 0.053007 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.485959 0.000000 3 N 2.678481 1.620145 0.000000 4 C 3.760429 2.677095 1.300087 0.000000 5 N 4.880875 3.887826 2.303993 1.380391 0.000000 6 C 6.019508 5.119108 3.607534 2.476827 1.450682 7 C 6.284291 5.710752 4.283900 3.347521 2.539480 8 O 7.447281 6.909921 5.492215 4.520104 3.646391 9 O 2.591999 1.662212 2.635327 3.053126 4.423068 10 O 2.588867 1.627826 2.552758 3.618175 4.619251 11 N 4.251963 3.185676 2.370734 1.373050 2.342027 12 C 5.105906 4.273331 2.701191 2.443390 1.463625 13 O 5.330121 5.026170 3.765767 3.149438 2.739263 14 H 6.274633 5.300905 3.959103 2.680842 2.114532 15 H 6.921206 5.956580 4.390341 3.330896 2.088666 16 H 2.532899 2.158205 3.390978 3.882780 5.261800 17 H 2.536528 2.139543 3.244112 4.425134 5.394758 18 H 3.830305 2.781389 2.534300 2.009351 3.226875 19 H 5.240889 4.099293 3.209031 2.055050 2.559584 20 H 5.024033 4.495520 3.015956 2.938188 2.127666 21 H 4.662841 3.771853 2.384774 2.577839 2.090872 22 H 6.184089 5.289734 3.721080 3.305643 2.086320 23 H 5.904551 5.786714 4.634307 4.095048 3.706024 6 7 8 9 10 6 C 0.000000 7 C 1.535267 0.000000 8 O 2.416202 1.209632 0.000000 9 O 5.405108 6.096374 7.227269 0.000000 10 O 5.995139 6.825189 8.030173 2.570141 0.000000 11 N 2.815764 3.651435 4.686630 2.803630 4.246401 12 C 2.460360 3.173232 4.179021 5.238578 4.732587 13 O 2.401161 1.342838 2.256156 5.576896 6.290649 14 H 1.091987 2.110676 2.772852 5.243133 6.226954 15 H 1.094056 2.124828 2.602865 6.299120 6.643102 16 H 6.188480 6.732152 7.840039 0.972701 3.079741 17 H 6.787263 7.507311 8.716377 3.198041 0.971959 18 H 3.828942 4.586180 5.622314 1.950321 3.862772 19 H 2.659584 3.695563 4.577089 3.578446 4.979807 20 H 2.854882 3.009802 3.974283 5.608214 5.142612 21 H 3.369684 4.184273 5.239445 4.898006 3.918592 22 H 2.617637 3.413382 4.192556 6.171204 5.603070 23 H 3.234485 1.875827 2.306472 6.335654 7.114150 11 12 13 14 15 11 N 0.000000 12 C 3.683295 0.000000 13 O 3.598568 3.207632 0.000000 14 H 2.457668 3.397904 2.977184 0.000000 15 H 3.743668 2.647868 3.208088 1.747621 0.000000 16 H 3.562524 6.053024 6.091235 6.004307 7.133579 17 H 5.099200 5.354278 6.854541 7.081032 7.443114 18 H 1.016803 4.446183 4.366483 3.441409 4.751474 19 H 1.009604 3.993871 3.987763 1.988022 3.428532 20 H 4.168814 1.096268 2.724725 3.869259 3.149722 21 H 3.908674 1.088111 4.060162 4.171159 3.586368 22 H 4.401710 1.094853 3.792136 3.580274 2.330671 23 H 4.456654 4.057345 0.976674 3.743193 3.932848 16 17 18 19 20 16 H 0.000000 17 H 3.471280 0.000000 18 H 2.652763 4.684001 0.000000 19 H 4.351324 5.886652 1.707524 0.000000 20 H 6.313375 5.632449 4.902728 4.610324 0.000000 21 H 5.718588 4.491206 4.483774 4.322942 1.772953 22 H 7.028240 6.245178 5.240811 4.495338 1.787884 23 H 6.758266 7.616412 5.168387 4.833220 3.422777 21 22 23 21 H 0.000000 22 H 1.785421 0.000000 23 H 4.918209 4.571424 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.860882 -0.364734 1.689266 2 15 0 -2.420137 -0.041840 0.307398 3 7 0 -0.908368 0.488560 0.066354 4 6 0 0.097017 0.007181 -0.602750 5 7 0 1.252583 0.757641 -0.686155 6 6 0 2.552853 0.148208 -0.891980 7 6 0 3.281976 -0.350761 0.363590 8 8 0 4.467611 -0.589668 0.383666 9 8 0 -2.637876 -1.346568 -0.699191 10 8 0 -3.343850 1.104864 -0.386609 11 7 0 0.111954 -1.214353 -1.229566 12 6 0 1.275982 2.073625 -0.045968 13 8 0 2.459422 -0.527949 1.410118 14 1 0 2.494950 -0.712809 -1.561108 15 1 0 3.220669 0.866316 -1.377059 16 1 0 -3.225175 -1.968937 -0.236714 17 1 0 -4.023838 1.373406 0.253864 18 1 0 -0.798840 -1.664993 -1.265146 19 1 0 0.669710 -1.318795 -2.064612 20 1 0 1.520947 2.000141 1.020050 21 1 0 0.295955 2.536098 -0.144213 22 1 0 2.027932 2.689722 -0.549655 23 1 0 3.004200 -0.872569 2.143839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5370605 0.3388660 0.3333296 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1000.6387124119 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.25709233 A.U. after 13 cycles Convg = 0.6530D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002939759 RMS 0.000594312 Step number 20 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.46D+00 RLast= 3.20D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00029 0.00224 0.00946 0.01298 0.01889 Eigenvalues --- 0.02384 0.02649 0.03047 0.03352 0.03562 Eigenvalues --- 0.03971 0.04434 0.04699 0.05444 0.05533 Eigenvalues --- 0.06787 0.07744 0.08013 0.10976 0.13680 Eigenvalues --- 0.13892 0.14484 0.15599 0.15827 0.16000 Eigenvalues --- 0.16049 0.16145 0.16253 0.16353 0.17274 Eigenvalues --- 0.17746 0.20752 0.21967 0.23228 0.23577 Eigenvalues --- 0.23817 0.24702 0.26256 0.26909 0.33429 Eigenvalues --- 0.34185 0.34509 0.34540 0.34925 0.35683 Eigenvalues --- 0.38263 0.41337 0.42672 0.47123 0.54088 Eigenvalues --- 0.58964 0.61308 0.62028 0.64315 0.70318 Eigenvalues --- 0.76587 0.76868 0.81192 0.83159 0.95116 Eigenvalues --- 0.97881 1.00022 1.100601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.969 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.09459 -1.09459 Cosine: 0.969 > 0.500 Length: 1.398 GDIIS step was calculated using 2 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.10290793 RMS(Int)= 0.00423144 Iteration 2 RMS(Cart)= 0.00855373 RMS(Int)= 0.00005279 Iteration 3 RMS(Cart)= 0.00004621 RMS(Int)= 0.00004708 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004708 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80806 -0.00063 0.00257 0.00110 0.00366 2.81172 R2 3.06163 0.00294 -0.00763 -0.00298 -0.01061 3.05102 R3 3.14112 -0.00137 0.00932 0.00720 0.01652 3.15765 R4 3.07615 -0.00002 -0.00299 -0.00185 -0.00484 3.07130 R5 2.45681 -0.00068 0.00084 0.00061 0.00145 2.45826 R6 2.60856 -0.00001 -0.00148 -0.00202 -0.00350 2.60506 R7 2.59469 0.00167 -0.00100 0.00095 -0.00005 2.59464 R8 2.74139 -0.00044 0.00122 -0.00094 0.00028 2.74167 R9 2.76585 -0.00036 0.00282 0.00115 0.00398 2.76983 R10 2.90124 -0.00069 0.00211 -0.00037 0.00174 2.90298 R11 2.06356 0.00018 0.00012 0.00094 0.00105 2.06461 R12 2.06747 0.00005 -0.00041 -0.00033 -0.00074 2.06672 R13 2.28587 0.00000 0.00034 0.00018 0.00053 2.28640 R14 2.53760 0.00290 -0.00406 -0.00075 -0.00480 2.53279 R15 1.83814 -0.00034 0.00141 0.00028 0.00169 1.83983 R16 1.83674 -0.00065 0.00142 0.00006 0.00148 1.83821 R17 1.92148 -0.00059 0.00202 0.00046 0.00248 1.92396 R18 1.90788 0.00038 -0.00033 0.00011 -0.00022 1.90766 R19 2.07165 0.00040 -0.00044 0.00028 -0.00016 2.07148 R20 2.05623 0.00016 -0.00018 -0.00001 -0.00019 2.05605 R21 2.06897 -0.00008 -0.00032 -0.00027 -0.00060 2.06838 R22 1.84565 -0.00044 0.00128 0.00002 0.00129 1.84694 A1 2.07860 0.00039 0.00935 0.01023 0.01958 2.09819 A2 1.93236 0.00020 -0.00565 -0.00434 -0.00996 1.92239 A3 1.96193 -0.00006 -0.00055 -0.00173 -0.00224 1.95969 A4 1.86409 -0.00074 -0.00213 -0.00528 -0.00737 1.85672 A5 1.80847 -0.00033 -0.00633 -0.00601 -0.01231 1.79616 A6 1.79305 0.00052 0.00484 0.00673 0.01156 1.80461 A7 2.31440 -0.00149 0.00264 -0.00352 -0.00087 2.31353 A8 2.06823 -0.00018 0.00081 -0.00123 -0.00042 2.06780 A9 2.18068 0.00022 -0.00548 -0.00209 -0.00757 2.17311 A10 2.03418 -0.00004 0.00471 0.00328 0.00799 2.04217 A11 2.13000 0.00036 -0.00390 -0.00145 -0.00552 2.12448 A12 2.06664 -0.00069 -0.00076 -0.00492 -0.00586 2.06078 A13 2.01026 0.00033 -0.00076 0.00053 -0.00043 2.00983 A14 2.03328 -0.00010 0.00505 0.00056 0.00551 2.03879 A15 1.95051 -0.00012 0.00598 0.00451 0.01035 1.96086 A16 1.91164 0.00012 -0.00681 -0.00471 -0.01149 1.90015 A17 1.84424 0.00023 0.00196 0.00584 0.00763 1.85187 A18 1.86088 -0.00006 0.00044 0.00012 0.00059 1.86148 A19 1.85274 -0.00007 -0.00772 -0.00704 -0.01472 1.83802 A20 2.14511 0.00009 -0.00438 -0.00206 -0.00648 2.13863 A21 1.97071 -0.00014 0.00238 0.00069 0.00303 1.97374 A22 2.16688 0.00005 0.00219 0.00163 0.00378 2.17066 A23 1.86858 0.00107 -0.00701 -0.00104 -0.00805 1.86052 A24 1.88671 -0.00007 0.00201 -0.00132 0.00069 1.88740 A25 1.98288 -0.00006 -0.00240 -0.00610 -0.00852 1.97436 A26 2.06647 -0.00076 0.00823 -0.00019 0.00803 2.07450 A27 2.00431 0.00004 0.00104 -0.00539 -0.00437 1.99995 A28 1.94833 0.00032 -0.00134 -0.00056 -0.00191 1.94642 A29 1.90526 -0.00003 -0.00096 -0.00050 -0.00146 1.90379 A30 1.89200 -0.00010 -0.00062 -0.00062 -0.00124 1.89076 A31 1.89394 -0.00019 0.00237 0.00050 0.00287 1.89681 A32 1.90880 0.00000 0.00027 0.00123 0.00150 1.91030 A33 1.91545 -0.00000 0.00029 -0.00005 0.00024 1.91569 A34 1.86540 -0.00019 0.00196 0.00058 0.00254 1.86794 D1 2.05317 -0.00009 -0.11879 -0.08929 -0.20807 1.84510 D2 -0.14984 -0.00000 -0.11634 -0.08646 -0.20276 -0.35259 D3 -2.03591 -0.00018 -0.11841 -0.08964 -0.20810 -2.24401 D4 0.26032 0.00019 0.02455 0.02184 0.04637 0.30668 D5 2.54831 0.00028 0.03091 0.02787 0.05881 2.60712 D6 -1.83793 -0.00013 0.02514 0.02213 0.04728 -1.79065 D7 0.00703 -0.00031 -0.05062 -0.04316 -0.09377 -0.08674 D8 -2.25970 -0.00052 -0.05742 -0.05053 -0.10799 -2.36769 D9 2.08473 0.00021 -0.05469 -0.04513 -0.09979 1.98494 D10 3.06803 0.00025 0.04070 0.04621 0.08691 -3.12824 D11 -0.08965 0.00037 0.04373 0.04319 0.08692 -0.00273 D12 2.68479 0.00024 0.02216 0.02441 0.04662 2.73142 D13 -0.02726 0.00019 0.03710 0.03994 0.07700 0.04974 D14 -0.44206 0.00014 0.01949 0.02722 0.04675 -0.39531 D15 3.12907 0.00008 0.03443 0.04275 0.07713 -3.07698 D16 0.17217 0.00028 0.02519 0.02713 0.05231 0.22448 D17 2.60245 -0.00072 0.03438 0.00943 0.04382 2.64627 D18 -2.98522 0.00039 0.02813 0.02413 0.05225 -2.93297 D19 -0.55494 -0.00061 0.03733 0.00643 0.04376 -0.51118 D20 -1.48469 0.00015 0.06686 0.06435 0.13115 -1.35354 D21 0.63748 0.00028 0.07828 0.07647 0.15481 0.79228 D22 2.68559 0.00020 0.06807 0.06753 0.13559 2.82118 D23 1.24019 -0.00003 0.05239 0.04805 0.10040 1.34058 D24 -2.92083 0.00010 0.06382 0.06018 0.12405 -2.79678 D25 -0.87272 0.00002 0.05360 0.05124 0.10484 -0.76788 D26 1.46847 -0.00013 -0.00410 -0.02138 -0.02549 1.44298 D27 -0.62530 -0.00007 -0.00558 -0.02132 -0.02691 -0.65220 D28 -2.71117 0.00001 -0.00501 -0.02060 -0.02562 -2.73679 D29 -1.27240 -0.00021 0.01058 -0.00653 0.00406 -1.26834 D30 2.91702 -0.00015 0.00910 -0.00647 0.00264 2.91966 D31 0.83114 -0.00008 0.00967 -0.00575 0.00393 0.83507 D32 -2.83693 -0.00007 -0.06485 -0.05523 -0.12007 -2.95700 D33 0.33726 -0.00028 -0.07063 -0.06384 -0.13443 0.20283 D34 1.26898 -0.00002 -0.07765 -0.06621 -0.14391 1.12508 D35 -1.84001 -0.00024 -0.08343 -0.07482 -0.15827 -1.99828 D36 -0.69733 -0.00003 -0.06999 -0.06090 -0.13090 -0.82823 D37 2.47686 -0.00024 -0.07577 -0.06951 -0.14526 2.33160 D38 3.10797 0.00014 0.00056 0.00365 0.00426 3.11223 D39 -0.00056 -0.00008 -0.00514 -0.00500 -0.01018 -0.01074 Item Value Threshold Converged? Maximum Force 0.002940 0.002500 NO RMS Force 0.000594 0.001667 YES Maximum Displacement 0.336816 0.010000 NO RMS Displacement 0.102763 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.487898 0.000000 3 N 2.690456 1.614528 0.000000 4 C 3.708997 2.672031 1.300853 0.000000 5 N 4.838735 3.881698 2.302746 1.378537 0.000000 6 C 5.945426 5.106169 3.611833 2.471557 1.450828 7 C 6.119386 5.626658 4.267192 3.284940 2.544710 8 O 7.254958 6.809223 5.472091 4.448487 3.658827 9 O 2.591993 1.670955 2.630699 3.065865 4.428806 10 O 2.586339 1.625263 2.533956 3.672327 4.665058 11 N 4.139745 3.171180 2.366695 1.373023 2.346186 12 C 5.084343 4.261810 2.693422 2.439372 1.465730 13 O 5.138802 4.917575 3.741679 3.076087 2.728945 14 H 6.275669 5.354123 4.010565 2.728722 2.122268 15 H 6.842696 5.948273 4.381352 3.338758 2.080236 16 H 2.529016 2.160906 3.396861 3.888935 5.265905 17 H 2.534900 2.138259 3.263575 4.484771 5.466666 18 H 3.730098 2.767676 2.523493 2.004907 3.223313 19 H 5.141730 4.110038 3.216235 2.059679 2.564683 20 H 4.975499 4.463217 3.016273 2.921744 2.128108 21 H 4.680589 3.771229 2.366720 2.578828 2.091578 22 H 6.167926 5.284951 3.710012 3.305707 2.087005 23 H 5.664301 5.645303 4.602117 4.007737 3.701581 6 7 8 9 10 6 C 0.000000 7 C 1.536189 0.000000 8 O 2.413080 1.209912 0.000000 9 O 5.418568 6.030339 7.125084 0.000000 10 O 6.044498 6.801000 8.005254 2.586890 0.000000 11 N 2.806733 3.504357 4.503384 2.829015 4.339418 12 C 2.461925 3.234979 4.277378 5.235041 4.744466 13 O 2.402292 1.340296 2.256370 5.513396 6.209434 14 H 1.092545 2.117699 2.723776 5.324438 6.331768 15 H 1.093662 2.125795 2.635266 6.335218 6.708607 16 H 6.196320 6.652066 7.715137 0.973595 3.069579 17 H 6.848879 7.489366 8.696274 3.172768 0.972741 18 H 3.821727 4.454757 5.445002 1.973982 3.947020 19 H 2.620083 3.494237 4.324515 3.609674 5.136130 20 H 2.853027 3.080950 4.087420 5.601340 5.108026 21 H 3.370532 4.231062 5.322730 4.886761 3.930855 22 H 2.619447 3.502778 4.337910 6.169059 5.635359 23 H 3.237003 1.875817 2.310398 6.229794 7.001978 11 12 13 14 15 11 N 0.000000 12 C 3.684076 0.000000 13 O 3.444019 3.227516 0.000000 14 H 2.533122 3.391354 3.047530 0.000000 15 H 3.790767 2.597862 3.168771 1.738038 0.000000 16 H 3.558443 6.051974 6.018408 6.088327 7.160925 17 H 5.159095 5.421617 6.773840 7.190034 7.523587 18 H 1.018116 4.439832 4.234419 3.512885 4.793569 19 H 1.009489 4.012414 3.795733 1.985951 3.491235 20 H 4.136101 1.096182 2.756285 3.885416 3.069089 21 H 3.922433 1.088012 4.067324 4.162621 3.553538 22 H 4.417167 1.094538 3.828458 3.539652 2.278959 23 H 4.257746 4.105582 0.977357 3.800179 3.905133 16 17 18 19 20 16 H 0.000000 17 H 3.403061 0.000000 18 H 2.644999 4.723338 0.000000 19 H 4.346256 6.008855 1.706149 0.000000 20 H 6.309015 5.648873 4.873999 4.583664 0.000000 21 H 5.713318 4.580040 4.484218 4.368629 1.774635 22 H 7.027933 6.337169 5.244801 4.533723 1.788505 23 H 6.634354 7.498067 4.983867 4.589703 3.491624 21 22 23 21 H 0.000000 22 H 1.785231 0.000000 23 H 4.950859 4.646449 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.755117 -0.642630 1.614256 2 15 0 -2.391617 -0.087441 0.282537 3 7 0 -0.923592 0.537724 0.036018 4 6 0 0.121404 0.103031 -0.605266 5 7 0 1.256700 0.884882 -0.618544 6 6 0 2.571999 0.316226 -0.845526 7 6 0 3.225334 -0.413091 0.338166 8 8 0 4.384027 -0.761263 0.328581 9 8 0 -2.617184 -1.242584 -0.903572 10 8 0 -3.381180 1.118565 -0.173309 11 7 0 0.185193 -1.100112 -1.263726 12 6 0 1.242039 2.135374 0.145929 13 8 0 2.376973 -0.634943 1.351802 14 1 0 2.581045 -0.390083 -1.679013 15 1 0 3.257745 1.116521 -1.137721 16 1 0 -3.195355 -1.925685 -0.520196 17 1 0 -4.086899 1.198863 0.491323 18 1 0 -0.725696 -1.538590 -1.384467 19 1 0 0.802716 -1.189094 -2.057336 20 1 0 1.464510 1.961789 1.205169 21 1 0 0.256334 2.589113 0.066703 22 1 0 1.994083 2.807542 -0.279082 23 1 0 2.872845 -1.122633 2.038457 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5087927 0.3477596 0.3381937 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1003.1738893164 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.25724609 A.U. after 14 cycles Convg = 0.3514D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004920865 RMS 0.001100290 Step number 21 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.13D-01 RLast= 6.51D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00062 0.00188 0.00969 0.01272 0.01989 Eigenvalues --- 0.02306 0.02643 0.03008 0.03364 0.03622 Eigenvalues --- 0.03969 0.04426 0.04644 0.05428 0.05524 Eigenvalues --- 0.06775 0.07759 0.08032 0.11038 0.13601 Eigenvalues --- 0.14060 0.14507 0.15619 0.15826 0.16002 Eigenvalues --- 0.16057 0.16167 0.16276 0.16348 0.17284 Eigenvalues --- 0.17532 0.20734 0.21826 0.23161 0.23466 Eigenvalues --- 0.23680 0.24696 0.26108 0.26868 0.33789 Eigenvalues --- 0.34188 0.34509 0.34531 0.34923 0.36773 Eigenvalues --- 0.39120 0.41541 0.42716 0.47113 0.53771 Eigenvalues --- 0.57424 0.61732 0.61925 0.63594 0.70502 Eigenvalues --- 0.76524 0.76858 0.80835 0.82649 0.95125 Eigenvalues --- 0.95725 1.00793 1.086401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.80908 0.62939 -0.61919 -0.52453 0.70525 Cosine: 0.891 > 0.670 Length: 1.319 GDIIS step was calculated using 5 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.05233314 RMS(Int)= 0.00134654 Iteration 2 RMS(Cart)= 0.00148117 RMS(Int)= 0.00004161 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00004160 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004160 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81172 -0.00145 -0.00100 0.00077 -0.00022 2.81150 R2 3.05102 0.00457 0.00423 -0.00124 0.00299 3.05400 R3 3.15765 -0.00449 -0.00391 0.00437 0.00046 3.15810 R4 3.07130 0.00054 0.00091 -0.00285 -0.00193 3.06937 R5 2.45826 -0.00107 -0.00085 0.00047 -0.00038 2.45787 R6 2.60506 0.00082 -0.00018 -0.00346 -0.00365 2.60141 R7 2.59464 0.00104 0.00333 0.00430 0.00764 2.60227 R8 2.74167 -0.00070 0.00023 -0.00077 -0.00054 2.74113 R9 2.76983 -0.00047 -0.00049 0.00273 0.00225 2.77208 R10 2.90298 -0.00097 -0.00116 -0.00176 -0.00292 2.90006 R11 2.06461 0.00070 -0.00010 0.00272 0.00262 2.06723 R12 2.06672 0.00019 0.00021 0.00018 0.00039 2.06711 R13 2.28640 -0.00021 -0.00021 0.00004 -0.00016 2.28624 R14 2.53279 0.00395 0.00264 0.00017 0.00281 2.53560 R15 1.83983 -0.00103 -0.00024 0.00023 -0.00001 1.83982 R16 1.83821 -0.00140 -0.00034 0.00028 -0.00006 1.83815 R17 1.92396 -0.00112 -0.00048 0.00092 0.00044 1.92440 R18 1.90766 0.00045 0.00075 0.00089 0.00164 1.90929 R19 2.07148 0.00047 0.00026 -0.00059 -0.00033 2.07115 R20 2.05605 0.00002 0.00047 0.00042 0.00088 2.05693 R21 2.06838 -0.00011 -0.00014 -0.00078 -0.00091 2.06747 R22 1.84694 -0.00105 -0.00016 0.00042 0.00026 1.84720 A1 2.09819 0.00026 -0.00391 0.01012 0.00620 2.10439 A2 1.92239 0.00075 0.00322 -0.00219 0.00102 1.92341 A3 1.95969 0.00001 0.00098 0.00059 0.00155 1.96124 A4 1.85672 -0.00172 0.00003 -0.01068 -0.01065 1.84607 A5 1.79616 0.00006 0.00140 -0.00747 -0.00606 1.79010 A6 1.80461 0.00059 -0.00162 0.00938 0.00772 1.81234 A7 2.31353 -0.00492 -0.00168 -0.01430 -0.01597 2.29755 A8 2.06780 0.00136 -0.00025 0.00163 0.00137 2.06918 A9 2.17311 -0.00018 0.00283 -0.00288 -0.00006 2.17305 A10 2.04217 -0.00118 -0.00255 0.00128 -0.00127 2.04089 A11 2.12448 -0.00112 0.00128 -0.00442 -0.00309 2.12139 A12 2.06078 0.00016 0.00015 -0.00236 -0.00212 2.05866 A13 2.00983 0.00106 0.00199 0.01096 0.01305 2.02288 A14 2.03879 0.00064 -0.00115 0.00037 -0.00070 2.03809 A15 1.96086 -0.00087 -0.00458 -0.00300 -0.00751 1.95335 A16 1.90015 0.00023 0.00312 -0.00062 0.00247 1.90262 A17 1.85187 0.00030 -0.00080 0.00758 0.00691 1.85879 A18 1.86148 -0.00046 -0.00017 -0.00025 -0.00044 1.86104 A19 1.83802 0.00013 0.00409 -0.00449 -0.00044 1.83758 A20 2.13863 0.00046 0.00168 -0.00095 0.00072 2.13935 A21 1.97374 -0.00004 -0.00086 0.00041 -0.00046 1.97328 A22 2.17066 -0.00041 -0.00085 0.00073 -0.00013 2.17053 A23 1.86052 0.00167 0.00548 0.00556 0.01104 1.87156 A24 1.88740 -0.00014 0.00109 0.00289 0.00398 1.89138 A25 1.97436 0.00047 -0.00019 -0.00273 -0.00279 1.97157 A26 2.07450 -0.00103 -0.00666 0.00564 -0.00090 2.07360 A27 1.99995 0.00012 -0.00142 -0.00198 -0.00323 1.99672 A28 1.94642 0.00024 0.00136 -0.00411 -0.00275 1.94367 A29 1.90379 0.00020 0.00017 0.00223 0.00240 1.90619 A30 1.89076 0.00013 -0.00036 0.00017 -0.00019 1.89057 A31 1.89681 -0.00037 -0.00068 0.00059 -0.00008 1.89673 A32 1.91030 -0.00006 0.00006 0.00199 0.00205 1.91235 A33 1.91569 -0.00013 -0.00056 -0.00087 -0.00143 1.91426 A34 1.86794 -0.00023 -0.00099 -0.00001 -0.00101 1.86693 D1 1.84510 0.00010 0.05503 -0.06110 -0.00607 1.83903 D2 -0.35259 0.00045 0.05359 -0.05603 -0.00241 -0.35500 D3 -2.24401 0.00035 0.05483 -0.05980 -0.00499 -2.24900 D4 0.30668 0.00033 -0.00126 0.06823 0.06698 0.37366 D5 2.60712 -0.00009 -0.00397 0.07161 0.06767 2.67479 D6 -1.79065 -0.00039 -0.00304 0.06334 0.06026 -1.73039 D7 -0.08674 -0.00039 0.01202 -0.09543 -0.08343 -0.17017 D8 -2.36769 -0.00077 0.01529 -0.10309 -0.08780 -2.45549 D9 1.98494 0.00087 0.01535 -0.09214 -0.07677 1.90816 D10 -3.12824 0.00013 -0.02267 0.03627 0.01360 -3.11465 D11 -0.00273 0.00054 -0.02093 0.03807 0.01713 0.01440 D12 2.73142 0.00066 -0.00360 0.05584 0.05220 2.78362 D13 0.04974 0.00010 -0.01361 0.04272 0.02916 0.07890 D14 -0.39531 0.00028 -0.00524 0.05421 0.04893 -0.34638 D15 -3.07698 -0.00028 -0.01525 0.04110 0.02588 -3.05110 D16 0.22448 -0.00005 -0.01409 0.01333 -0.00071 0.22377 D17 2.64627 -0.00054 -0.02448 0.01352 -0.01100 2.63527 D18 -2.93297 0.00038 -0.01237 0.01511 0.00279 -2.93018 D19 -0.51118 -0.00011 -0.02275 0.01530 -0.00750 -0.51868 D20 -1.35354 -0.00027 -0.03616 0.01391 -0.02218 -1.37572 D21 0.79228 -0.00009 -0.04176 0.02213 -0.01969 0.77260 D22 2.82118 -0.00030 -0.03757 0.01448 -0.02307 2.79811 D23 1.34058 0.00007 -0.02677 0.02354 -0.00319 1.33739 D24 -2.79678 0.00025 -0.03238 0.03176 -0.00070 -2.79748 D25 -0.76788 0.00005 -0.02819 0.02411 -0.00408 -0.77197 D26 1.44298 -0.00023 -0.00836 -0.05730 -0.06562 1.37736 D27 -0.65220 -0.00004 -0.00848 -0.05692 -0.06536 -0.71756 D28 -2.73679 -0.00007 -0.00768 -0.05726 -0.06490 -2.80169 D29 -1.26834 -0.00020 -0.01757 -0.06583 -0.08344 -1.35178 D30 2.91966 -0.00001 -0.01769 -0.06545 -0.08318 2.83648 D31 0.83507 -0.00005 -0.01689 -0.06579 -0.08272 0.75235 D32 -2.95700 -0.00043 0.02915 -0.06427 -0.03512 -2.99212 D33 0.20283 -0.00076 0.03056 -0.07553 -0.04498 0.15785 D34 1.12508 0.00002 0.03650 -0.06687 -0.03036 1.09472 D35 -1.99828 -0.00031 0.03792 -0.07813 -0.04021 -2.03849 D36 -0.82823 -0.00006 0.03230 -0.06502 -0.03271 -0.86094 D37 2.33160 -0.00039 0.03372 -0.07628 -0.04257 2.28904 D38 3.11223 0.00029 -0.00035 0.00540 0.00503 3.11725 D39 -0.01074 -0.00005 0.00103 -0.00609 -0.00504 -0.01578 Item Value Threshold Converged? Maximum Force 0.004921 0.002500 NO RMS Force 0.001100 0.001667 YES Maximum Displacement 0.186402 0.010000 NO RMS Displacement 0.052418 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.487780 0.000000 3 N 2.696518 1.616109 0.000000 4 C 3.704617 2.663991 1.300651 0.000000 5 N 4.837437 3.877694 2.301838 1.376608 0.000000 6 C 5.955765 5.101704 3.616778 2.467503 1.450541 7 C 6.161149 5.647402 4.297075 3.289673 2.542592 8 O 7.293699 6.821434 5.497531 4.444994 3.659253 9 O 2.593021 1.671197 2.621628 3.035047 4.398245 10 O 2.586715 1.624239 2.528260 3.663537 4.665789 11 N 4.127182 3.155478 2.370086 1.377064 2.347068 12 C 5.082958 4.265772 2.692016 2.437218 1.466919 13 O 5.215019 4.974939 3.796918 3.102849 2.721641 14 H 6.265380 5.323878 3.995821 2.711639 2.117883 15 H 6.853811 5.943988 4.383112 3.334222 2.081923 16 H 2.552365 2.169059 3.408992 3.885775 5.261321 17 H 2.544928 2.140104 3.286773 4.495915 5.500258 18 H 3.713924 2.746758 2.524704 2.006869 3.222685 19 H 5.129503 4.094357 3.218103 2.063502 2.567182 20 H 4.920389 4.416087 2.973622 2.889767 2.127082 21 H 4.728223 3.818592 2.398083 2.599034 2.094693 22 H 6.172273 5.304849 3.720910 3.312279 2.087536 23 H 5.754099 5.709524 4.661347 4.031768 3.695282 6 7 8 9 10 6 C 0.000000 7 C 1.534646 0.000000 8 O 2.412076 1.209825 0.000000 9 O 5.368253 5.991903 7.064358 0.000000 10 O 6.037843 6.823963 8.021397 2.594152 0.000000 11 N 2.791781 3.483555 4.462295 2.778811 4.320639 12 C 2.472846 3.244280 4.302643 5.220562 4.766530 13 O 2.401806 1.341782 2.257549 5.526583 6.266669 14 H 1.093934 2.122611 2.719022 5.244689 6.289408 15 H 1.093868 2.124270 2.643959 6.286404 6.702462 16 H 6.180338 6.658162 7.699283 0.973589 3.054792 17 H 6.876370 7.554575 8.756811 3.147737 0.972708 18 H 3.806824 4.441365 5.408016 1.917148 3.917483 19 H 2.592125 3.450146 4.253630 3.557801 5.115575 20 H 2.900841 3.137752 4.175453 5.537346 5.084234 21 H 3.370945 4.254369 5.353318 4.916775 3.987273 22 H 2.603456 3.455298 4.307677 6.173360 5.687026 23 H 3.236072 1.876535 2.310818 6.243356 7.068778 11 12 13 14 15 11 N 0.000000 12 C 3.685124 0.000000 13 O 3.461498 3.202016 0.000000 14 H 2.505985 3.397202 3.068091 0.000000 15 H 3.778275 2.616545 3.155651 1.739012 0.000000 16 H 3.538969 6.057733 6.082694 6.042634 7.142716 17 H 5.140368 5.492391 6.875954 7.170530 7.556990 18 H 1.018347 4.440387 4.267384 3.480919 4.778571 19 H 1.010355 4.018013 3.793473 1.940715 3.467623 20 H 4.107700 1.096006 2.740307 3.920969 3.144829 21 H 3.944957 1.088480 4.087522 4.150108 3.542069 22 H 4.425925 1.094056 3.739372 3.536618 2.270868 23 H 4.266600 4.086361 0.977497 3.818362 3.893963 16 17 18 19 20 16 H 0.000000 17 H 3.345250 0.000000 18 H 2.618788 4.679355 0.000000 19 H 4.318615 5.986168 1.705297 0.000000 20 H 6.269032 5.679688 4.837667 4.570204 0.000000 21 H 5.759115 4.690385 4.509917 4.384553 1.774818 22 H 7.047286 6.435545 5.257973 4.548745 1.789265 23 H 6.703961 7.613924 5.010556 4.576021 3.488329 21 22 23 21 H 0.000000 22 H 1.784318 0.000000 23 H 4.979065 4.556429 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.781868 -0.560710 1.635064 2 15 0 -2.400703 -0.077346 0.280605 3 7 0 -0.939444 0.560459 0.016528 4 6 0 0.114349 0.088166 -0.581932 5 7 0 1.249688 0.865397 -0.626257 6 6 0 2.557781 0.285227 -0.863669 7 6 0 3.237285 -0.399550 0.329853 8 8 0 4.384090 -0.783287 0.294340 9 8 0 -2.569069 -1.306299 -0.839319 10 8 0 -3.396901 1.084034 -0.264316 11 7 0 0.185676 -1.154431 -1.171144 12 6 0 1.236598 2.143444 0.093657 13 8 0 2.427376 -0.530570 1.391578 14 1 0 2.537558 -0.449958 -1.673474 15 1 0 3.239373 1.070257 -1.203831 16 1 0 -3.187445 -1.957113 -0.462586 17 1 0 -4.158252 1.142384 0.338262 18 1 0 -0.725696 -1.595687 -1.279419 19 1 0 0.809171 -1.286451 -1.955136 20 1 0 1.394924 1.997967 1.168365 21 1 0 0.273259 2.628102 -0.054246 22 1 0 2.032774 2.774784 -0.311895 23 1 0 2.938312 -0.993125 2.084751 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5193301 0.3469217 0.3368414 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1003.2478124171 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.25737754 A.U. after 13 cycles Convg = 0.4159D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005280485 RMS 0.001130495 Step number 22 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.80D-01 RLast= 2.92D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00058 0.00363 0.00938 0.01149 0.01841 Eigenvalues --- 0.02295 0.02687 0.03011 0.03386 0.03640 Eigenvalues --- 0.03972 0.04498 0.04702 0.05414 0.05482 Eigenvalues --- 0.06789 0.07765 0.08027 0.11066 0.13130 Eigenvalues --- 0.14304 0.14415 0.15560 0.15822 0.15901 Eigenvalues --- 0.16016 0.16068 0.16226 0.16349 0.16548 Eigenvalues --- 0.17361 0.20665 0.21949 0.23317 0.23547 Eigenvalues --- 0.23605 0.24289 0.25301 0.27112 0.33582 Eigenvalues --- 0.34171 0.34502 0.34521 0.34905 0.35723 Eigenvalues --- 0.38902 0.41394 0.42469 0.48461 0.52684 Eigenvalues --- 0.58064 0.61718 0.62300 0.63992 0.67353 Eigenvalues --- 0.76238 0.76840 0.78891 0.87068 0.94577 Eigenvalues --- 0.96060 1.01133 1.028811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.61360 0.11947 0.26693 Cosine: 0.974 > 0.840 Length: 0.903 GDIIS step was calculated using 3 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.03095489 RMS(Int)= 0.00043820 Iteration 2 RMS(Cart)= 0.00051958 RMS(Int)= 0.00001362 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00001362 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81150 -0.00174 -0.00089 0.00006 -0.00083 2.81066 R2 3.05400 0.00528 0.00168 0.00872 0.01040 3.06440 R3 3.15810 -0.00403 -0.00459 -0.00581 -0.01039 3.14771 R4 3.06937 0.00103 0.00204 -0.00460 -0.00256 3.06681 R5 2.45787 0.00156 -0.00024 -0.00139 -0.00163 2.45625 R6 2.60141 0.00180 0.00234 0.00154 0.00389 2.60530 R7 2.60227 -0.00120 -0.00294 0.00623 0.00329 2.60557 R8 2.74113 -0.00059 0.00014 -0.00083 -0.00069 2.74044 R9 2.77208 -0.00115 -0.00193 0.00027 -0.00166 2.77042 R10 2.90006 -0.00041 0.00066 -0.00190 -0.00124 2.89882 R11 2.06723 -0.00067 -0.00130 0.00150 0.00020 2.06743 R12 2.06711 0.00021 0.00005 0.00034 0.00039 2.06750 R13 2.28624 -0.00026 -0.00008 -0.00028 -0.00036 2.28588 R14 2.53560 0.00294 0.00020 0.00440 0.00459 2.54019 R15 1.83982 -0.00111 -0.00045 -0.00026 -0.00070 1.83911 R16 1.83815 -0.00132 -0.00037 -0.00048 -0.00085 1.83730 R17 1.92440 -0.00137 -0.00083 0.00001 -0.00082 1.92358 R18 1.90929 -0.00054 -0.00057 0.00128 0.00071 1.91000 R19 2.07115 0.00025 0.00017 0.00108 0.00125 2.07241 R20 2.05693 -0.00001 -0.00029 -0.00036 -0.00065 2.05628 R21 2.06747 -0.00003 0.00051 -0.00054 -0.00002 2.06744 R22 1.84720 -0.00120 -0.00045 -0.00000 -0.00045 1.84675 A1 2.10439 -0.00052 -0.00762 0.00389 -0.00374 2.10065 A2 1.92341 -0.00012 0.00227 0.00075 0.00301 1.92642 A3 1.96124 -0.00003 -0.00000 0.00243 0.00241 1.96365 A4 1.84607 0.00203 0.00608 -0.00156 0.00450 1.85057 A5 1.79010 -0.00048 0.00563 -0.00892 -0.00332 1.78678 A6 1.81234 -0.00090 -0.00607 0.00289 -0.00316 1.80918 A7 2.29755 0.00360 0.00641 -0.00874 -0.00233 2.29522 A8 2.06918 -0.00271 -0.00042 0.00033 -0.00009 2.06908 A9 2.17305 0.00288 0.00204 0.00259 0.00464 2.17769 A10 2.04089 -0.00017 -0.00164 -0.00292 -0.00456 2.03633 A11 2.12139 0.00130 0.00267 -0.00680 -0.00414 2.11725 A12 2.05866 -0.00070 0.00238 -0.00254 -0.00017 2.05849 A13 2.02288 -0.00054 -0.00493 0.00480 -0.00014 2.02274 A14 2.03809 0.00091 -0.00120 0.00814 0.00695 2.04504 A15 1.95335 0.00016 0.00014 -0.00205 -0.00188 1.95147 A16 1.90262 -0.00027 0.00211 -0.00411 -0.00200 1.90062 A17 1.85879 -0.00068 -0.00471 0.00408 -0.00061 1.85817 A18 1.86104 -0.00021 0.00001 -0.00187 -0.00187 1.85917 A19 1.83758 -0.00001 0.00410 -0.00548 -0.00138 1.83620 A20 2.13935 0.00043 0.00145 -0.00005 0.00143 2.14078 A21 1.97328 0.00018 -0.00063 0.00098 0.00037 1.97365 A22 2.17053 -0.00060 -0.00096 -0.00084 -0.00178 2.16875 A23 1.87156 0.00136 -0.00212 0.00903 0.00691 1.87848 A24 1.89138 -0.00016 -0.00172 0.00327 0.00155 1.89293 A25 1.97157 0.00082 0.00335 -0.00282 0.00050 1.97207 A26 2.07360 -0.00114 -0.00180 -0.00695 -0.00878 2.06482 A27 1.99672 0.00008 0.00241 -0.00510 -0.00272 1.99400 A28 1.94367 0.00067 0.00157 0.00115 0.00272 1.94640 A29 1.90619 -0.00014 -0.00054 -0.00126 -0.00179 1.90440 A30 1.89057 -0.00002 0.00041 0.00006 0.00046 1.89103 A31 1.89673 -0.00031 -0.00073 -0.00101 -0.00175 1.89498 A32 1.91235 -0.00021 -0.00119 0.00093 -0.00027 1.91208 A33 1.91426 0.00000 0.00049 0.00013 0.00062 1.91488 A34 1.86693 -0.00030 -0.00029 -0.00235 -0.00264 1.86429 D1 1.83903 0.00034 0.05789 -0.09513 -0.03724 1.80179 D2 -0.35500 -0.00098 0.05505 -0.09774 -0.04273 -0.39773 D3 -2.24900 -0.00049 0.05748 -0.09704 -0.03952 -2.28852 D4 0.37366 -0.00083 -0.03826 0.00621 -0.03203 0.34163 D5 2.67479 -0.00006 -0.04184 0.01056 -0.03130 2.64349 D6 -1.73039 -0.00022 -0.03591 0.00132 -0.03457 -1.76496 D7 -0.17017 0.00005 0.05727 -0.03093 0.02634 -0.14382 D8 -2.45549 0.00107 0.06275 -0.03084 0.03194 -2.42355 D9 1.90816 -0.00065 0.05630 -0.02703 0.02924 1.93741 D10 -3.11465 -0.00024 -0.02845 0.03279 0.00433 -3.11031 D11 0.01440 -0.00035 -0.02982 0.03291 0.00309 0.01750 D12 2.78362 -0.00018 -0.03261 0.02151 -0.01111 2.77251 D13 0.07890 -0.00018 -0.03182 0.03200 0.00019 0.07909 D14 -0.34638 -0.00011 -0.03139 0.02136 -0.01003 -0.35641 D15 -3.05110 -0.00011 -0.03059 0.03185 0.00126 -3.04983 D16 0.22377 0.00009 -0.01369 0.01898 0.00527 0.22905 D17 2.63527 -0.00014 -0.00745 -0.00200 -0.00943 2.62584 D18 -2.93018 -0.00004 -0.01503 0.01912 0.00408 -2.92610 D19 -0.51868 -0.00026 -0.00878 -0.00185 -0.01062 -0.52930 D20 -1.37572 0.00028 -0.02644 0.05371 0.02726 -1.34846 D21 0.77260 0.00021 -0.03372 0.06415 0.03043 0.80302 D22 2.79811 0.00013 -0.02728 0.05372 0.02643 2.82454 D23 1.33739 0.00022 -0.02556 0.04176 0.01621 1.35360 D24 -2.79748 0.00016 -0.03284 0.05220 0.01937 -2.77811 D25 -0.77197 0.00008 -0.02641 0.04178 0.01537 -0.75659 D26 1.37736 0.00016 0.03216 -0.00922 0.02293 1.40029 D27 -0.71756 0.00021 0.03244 -0.00786 0.02457 -0.69299 D28 -2.80169 0.00030 0.03192 -0.00733 0.02458 -2.77711 D29 -1.35178 -0.00030 0.03116 0.00346 0.03462 -1.31717 D30 2.83648 -0.00025 0.03144 0.00482 0.03626 2.87274 D31 0.75235 -0.00016 0.03092 0.00535 0.03627 0.78862 D32 -2.99212 -0.00016 0.04562 -0.08784 -0.04222 -3.03434 D33 0.15785 -0.00026 0.05326 -0.09970 -0.04646 0.11140 D34 1.09472 -0.00047 0.05014 -0.09445 -0.04428 1.05043 D35 -2.03849 -0.00057 0.05778 -0.10631 -0.04852 -2.08701 D36 -0.86094 -0.00007 0.04758 -0.08922 -0.04163 -0.90257 D37 2.28904 -0.00017 0.05522 -0.10108 -0.04587 2.24316 D38 3.11725 0.00015 -0.00308 0.00585 0.00275 3.12001 D39 -0.01578 0.00004 0.00467 -0.00627 -0.00158 -0.01736 Item Value Threshold Converged? Maximum Force 0.005280 0.002500 NO RMS Force 0.001130 0.001667 YES Maximum Displacement 0.103016 0.010000 NO RMS Displacement 0.030916 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.487338 0.000000 3 N 2.698104 1.621611 0.000000 4 C 3.691866 2.666967 1.299790 0.000000 5 N 4.831427 3.883595 2.302828 1.378664 0.000000 6 C 5.933599 5.101596 3.613711 2.466101 1.450176 7 C 6.119554 5.633453 4.287500 3.280458 2.547139 8 O 7.237971 6.797157 5.483573 4.428468 3.664823 9 O 2.590736 1.665697 2.626007 3.049264 4.411515 10 O 2.587286 1.622887 2.528120 3.674675 4.674812 11 N 4.106092 3.161923 2.373766 1.378807 2.347013 12 C 5.089443 4.272511 2.692925 2.438072 1.466042 13 O 5.179432 4.967231 3.791097 3.104744 2.727390 14 H 6.250269 5.332015 3.998917 2.716263 2.116339 15 H 6.835940 5.948042 4.382142 3.336324 2.080321 16 H 2.551327 2.168776 3.410099 3.883488 5.260907 17 H 2.545721 2.139653 3.278703 4.497587 5.496639 18 H 3.695689 2.756692 2.531423 2.008399 3.223129 19 H 5.108514 4.097986 3.215828 2.060172 2.559759 20 H 4.948176 4.443134 2.994017 2.902506 2.128736 21 H 4.722350 3.808879 2.382176 2.589707 2.092378 22 H 6.176986 5.305185 3.715877 3.310468 2.087105 23 H 5.708446 5.694752 4.652955 4.028773 3.701205 6 7 8 9 10 6 C 0.000000 7 C 1.533992 0.000000 8 O 2.412248 1.209635 0.000000 9 O 5.386566 6.003680 7.059901 0.000000 10 O 6.047473 6.815206 8.008576 2.585524 0.000000 11 N 2.785879 3.460408 4.419416 2.811422 4.348122 12 C 2.471685 3.258134 4.329617 5.226474 4.762806 13 O 2.403507 1.344213 2.258507 5.559868 6.249626 14 H 1.094039 2.121653 2.703617 5.273229 6.312249 15 H 1.094076 2.122437 2.655758 6.306542 6.718060 16 H 6.176347 6.641738 7.661491 0.973217 3.066643 17 H 6.871292 7.527069 8.724792 3.153027 0.972258 18 H 3.800724 4.416380 5.359690 1.957088 3.953827 19 H 2.586122 3.432573 4.214805 3.584378 5.142663 20 H 2.886709 3.138793 4.188611 5.569148 5.091021 21 H 3.372762 4.259462 5.372547 4.899451 3.969705 22 H 2.615819 3.497149 4.371675 6.169467 5.674212 23 H 3.235992 1.876704 2.308855 6.270307 7.044506 11 12 13 14 15 11 N 0.000000 12 C 3.685148 0.000000 13 O 3.465320 3.200461 0.000000 14 H 2.509195 3.392600 3.087515 0.000000 15 H 3.779201 2.608117 3.141996 1.738346 0.000000 16 H 3.540326 6.058946 6.091160 6.046477 7.143107 17 H 5.162131 5.473101 6.836661 7.183079 7.556227 18 H 1.017915 4.442242 4.270417 3.482592 4.780040 19 H 1.010731 4.009668 3.805950 1.942084 3.469077 20 H 4.116890 1.096670 2.728427 3.911763 3.110911 21 H 3.938850 1.088135 4.070612 4.149326 3.548492 22 H 4.423874 1.094043 3.760183 3.534563 2.276206 23 H 4.259139 4.092979 0.977260 3.831794 3.881394 16 17 18 19 20 16 H 0.000000 17 H 3.377153 0.000000 18 H 2.620946 4.715303 0.000000 19 H 4.317292 6.009503 1.703753 0.000000 20 H 6.295673 5.667541 4.853043 4.569209 0.000000 21 H 5.743145 4.658099 4.504254 4.373771 1.773964 22 H 7.040027 6.408427 5.254829 4.537092 1.789627 23 H 6.703479 7.565620 5.001107 4.578740 3.487325 21 22 23 21 H 0.000000 22 H 1.784416 0.000000 23 H 4.968206 4.589530 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.752023 -0.620274 1.621028 2 15 0 -2.397733 -0.089622 0.277501 3 7 0 -0.937134 0.563425 0.013296 4 6 0 0.118299 0.099069 -0.586611 5 7 0 1.251729 0.882926 -0.626872 6 6 0 2.561446 0.302944 -0.853305 7 6 0 3.226369 -0.409596 0.331303 8 8 0 4.358668 -0.832801 0.286439 9 8 0 -2.590178 -1.270286 -0.881612 10 8 0 -3.399636 1.091100 -0.208138 11 7 0 0.202081 -1.141325 -1.182857 12 6 0 1.232301 2.156555 0.098919 13 8 0 2.421714 -0.513166 1.403083 14 1 0 2.551340 -0.413459 -1.680097 15 1 0 3.249644 1.093505 -1.166991 16 1 0 -3.178329 -1.952338 -0.512781 17 1 0 -4.137267 1.147733 0.422719 18 1 0 -0.704904 -1.588425 -1.299607 19 1 0 0.824489 -1.253011 -1.971343 20 1 0 1.413880 2.011627 1.170697 21 1 0 0.257769 2.623840 -0.027448 22 1 0 2.008876 2.803465 -0.319851 23 1 0 2.924911 -0.994202 2.088965 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5063356 0.3481341 0.3377135 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1003.1364126266 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.25762109 A.U. after 11 cycles Convg = 0.8026D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002317736 RMS 0.000593541 Step number 23 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.20D+00 RLast= 1.81D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00045 0.00354 0.00817 0.01131 0.01566 Eigenvalues --- 0.02314 0.02690 0.03013 0.03503 0.03659 Eigenvalues --- 0.03975 0.04558 0.04993 0.05337 0.05474 Eigenvalues --- 0.06805 0.07756 0.08030 0.11109 0.13552 Eigenvalues --- 0.14293 0.14497 0.15652 0.15804 0.15993 Eigenvalues --- 0.16063 0.16166 0.16222 0.16349 0.16908 Eigenvalues --- 0.17423 0.20759 0.21997 0.22962 0.23497 Eigenvalues --- 0.23669 0.24546 0.25136 0.27244 0.33625 Eigenvalues --- 0.34131 0.34516 0.34534 0.34934 0.36822 Eigenvalues --- 0.40269 0.41770 0.43498 0.48467 0.50701 Eigenvalues --- 0.57204 0.61065 0.62372 0.64392 0.65225 Eigenvalues --- 0.75747 0.76774 0.77877 0.84410 0.94569 Eigenvalues --- 0.95873 1.02304 1.043081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.69969 -0.41300 -0.24399 -0.04269 Cosine: 0.988 > 0.500 Length: 1.072 GDIIS step was calculated using 4 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.06802158 RMS(Int)= 0.00286486 Iteration 2 RMS(Cart)= 0.00471064 RMS(Int)= 0.00005886 Iteration 3 RMS(Cart)= 0.00001979 RMS(Int)= 0.00005770 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005770 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81066 -0.00107 -0.00049 -0.00072 -0.00121 2.80945 R2 3.06440 0.00184 0.00768 0.00505 0.01273 3.07713 R3 3.14771 -0.00232 -0.00644 -0.00079 -0.00723 3.14048 R4 3.06681 0.00156 -0.00255 0.00065 -0.00190 3.06492 R5 2.45625 0.00060 -0.00119 0.00160 0.00041 2.45666 R6 2.60530 0.00112 0.00152 0.00179 0.00332 2.60861 R7 2.60557 -0.00188 0.00449 -0.00244 0.00205 2.60761 R8 2.74044 -0.00037 -0.00063 -0.00228 -0.00291 2.73753 R9 2.77042 -0.00074 -0.00035 -0.00106 -0.00141 2.76901 R10 2.89882 -0.00041 -0.00163 -0.00179 -0.00341 2.89541 R11 2.06743 -0.00069 0.00094 -0.00089 0.00004 2.06748 R12 2.06750 0.00024 0.00035 0.00126 0.00161 2.06911 R13 2.28588 -0.00033 -0.00028 -0.00051 -0.00078 2.28510 R14 2.54019 0.00128 0.00381 0.00311 0.00692 2.54712 R15 1.83911 -0.00087 -0.00042 -0.00145 -0.00187 1.83724 R16 1.83730 -0.00099 -0.00055 -0.00144 -0.00199 1.83531 R17 1.92358 -0.00114 -0.00034 -0.00197 -0.00231 1.92127 R18 1.91000 -0.00065 0.00096 -0.00094 0.00002 1.91002 R19 2.07241 -0.00009 0.00077 -0.00003 0.00075 2.07315 R20 2.05628 0.00014 -0.00021 0.00047 0.00026 2.05653 R21 2.06744 0.00008 -0.00030 0.00003 -0.00027 2.06717 R22 1.84675 -0.00097 -0.00018 -0.00169 -0.00187 1.84488 A1 2.10065 0.00001 -0.00000 0.00691 0.00690 2.10755 A2 1.92642 0.00009 0.00197 -0.00062 0.00135 1.92777 A3 1.96365 -0.00024 0.00203 -0.00095 0.00108 1.96473 A4 1.85057 -0.00005 -0.00022 -0.00417 -0.00438 1.84618 A5 1.78678 0.00005 -0.00459 -0.00644 -0.01101 1.77577 A6 1.80918 0.00016 0.00050 0.00486 0.00533 1.81451 A7 2.29522 -0.00071 -0.00625 -0.01210 -0.01835 2.27687 A8 2.06908 -0.00096 0.00031 -0.00253 -0.00222 2.06687 A9 2.17769 0.00010 0.00290 0.00208 0.00498 2.18267 A10 2.03633 0.00086 -0.00321 0.00048 -0.00273 2.03360 A11 2.11725 0.00127 -0.00402 0.00114 -0.00290 2.11435 A12 2.05849 -0.00049 -0.00098 0.00094 -0.00006 2.05843 A13 2.02274 -0.00071 0.00363 0.00168 0.00529 2.02803 A14 2.04504 -0.00031 0.00490 0.00328 0.00814 2.05318 A15 1.95147 0.00080 -0.00303 0.00770 0.00462 1.95609 A16 1.90062 -0.00010 -0.00118 -0.00453 -0.00571 1.89491 A17 1.85817 -0.00051 0.00188 -0.00088 0.00094 1.85911 A18 1.85917 0.00030 -0.00141 0.00095 -0.00044 1.85873 A19 1.83620 -0.00020 -0.00172 -0.00802 -0.00974 1.82646 A20 2.14078 0.00009 0.00093 -0.00081 0.00005 2.14083 A21 1.97365 0.00010 0.00026 0.00104 0.00123 1.97488 A22 2.16875 -0.00019 -0.00112 -0.00018 -0.00137 2.16738 A23 1.87848 0.00016 0.00766 0.00291 0.01057 1.88905 A24 1.89293 -0.00031 0.00225 -0.00081 0.00144 1.89437 A25 1.97207 -0.00019 -0.00081 -0.00487 -0.00593 1.96615 A26 2.06482 -0.00023 -0.00606 -0.00519 -0.01148 2.05334 A27 1.99400 -0.00006 -0.00302 -0.00634 -0.00970 1.98430 A28 1.94640 0.00023 0.00103 0.00192 0.00296 1.94935 A29 1.90440 0.00004 -0.00063 0.00052 -0.00011 1.90429 A30 1.89103 0.00004 0.00022 0.00000 0.00022 1.89125 A31 1.89498 -0.00012 -0.00112 -0.00047 -0.00159 1.89338 A32 1.91208 -0.00012 0.00046 -0.00083 -0.00037 1.91172 A33 1.91488 -0.00007 0.00003 -0.00118 -0.00115 1.91373 A34 1.86429 -0.00002 -0.00203 -0.00077 -0.00279 1.86150 D1 1.80179 0.00031 -0.03668 -0.07809 -0.11477 1.68702 D2 -0.39773 0.00022 -0.03925 -0.07873 -0.11795 -0.51568 D3 -2.28852 0.00004 -0.03797 -0.08026 -0.11826 -2.40678 D4 0.34163 -0.00017 -0.00123 0.00784 0.00661 0.34823 D5 2.64349 -0.00013 0.00001 0.01312 0.01314 2.65663 D6 -1.76496 -0.00003 -0.00489 0.00646 0.00155 -1.76341 D7 -0.14382 0.00000 -0.00949 -0.03137 -0.04087 -0.18469 D8 -2.42355 0.00010 -0.00743 -0.03474 -0.04219 -2.46573 D9 1.93741 0.00008 -0.00581 -0.02962 -0.03541 1.90199 D10 -3.11031 0.00022 0.01064 0.04674 0.05738 -3.05293 D11 0.01750 0.00036 0.01079 0.04985 0.06064 0.07814 D12 2.77251 -0.00004 0.00918 0.02937 0.03854 2.81105 D13 0.07909 -0.00003 0.01178 0.01956 0.03134 0.11043 D14 -0.35641 -0.00016 0.00900 0.02649 0.03550 -0.32091 D15 -3.04983 -0.00016 0.01160 0.01669 0.02830 -3.02154 D16 0.22905 0.00029 0.00572 0.02784 0.03345 0.26249 D17 2.62584 -0.00033 -0.00788 0.00493 -0.00284 2.62300 D18 -2.92610 0.00041 0.00589 0.03087 0.03665 -2.88944 D19 -0.52930 -0.00021 -0.00771 0.00797 0.00036 -0.52894 D20 -1.34846 0.00032 0.01832 0.06138 0.07968 -1.26878 D21 0.80302 0.00006 0.02225 0.06958 0.09184 0.89486 D22 2.82454 0.00021 0.01767 0.06145 0.07913 2.90367 D23 1.35360 0.00036 0.01471 0.07082 0.08551 1.43911 D24 -2.77811 0.00009 0.01865 0.07902 0.09768 -2.68043 D25 -0.75659 0.00025 0.01406 0.07089 0.08496 -0.67163 D26 1.40029 0.00020 -0.00386 -0.00263 -0.00648 1.39381 D27 -0.69299 0.00017 -0.00270 -0.00359 -0.00628 -0.69927 D28 -2.77711 0.00022 -0.00250 -0.00246 -0.00496 -2.78207 D29 -1.31717 -0.00030 0.00047 -0.01178 -0.01132 -1.32848 D30 2.87274 -0.00033 0.00163 -0.01274 -0.01111 2.86162 D31 0.78862 -0.00028 0.00183 -0.01162 -0.00979 0.77882 D32 -3.03434 -0.00006 -0.04473 -0.09359 -0.13831 3.11053 D33 0.11140 -0.00015 -0.05114 -0.10619 -0.15732 -0.04593 D34 1.05043 -0.00047 -0.04583 -0.10561 -0.15146 0.89898 D35 -2.08701 -0.00056 -0.05223 -0.11822 -0.17047 -2.25748 D36 -0.90257 -0.00015 -0.04410 -0.09657 -0.14067 -1.04324 D37 2.24316 -0.00024 -0.05050 -0.10918 -0.15968 2.08349 D38 3.12001 0.00011 0.00355 0.00945 0.01299 3.13299 D39 -0.01736 0.00002 -0.00299 -0.00339 -0.00637 -0.02373 Item Value Threshold Converged? Maximum Force 0.002318 0.002500 YES RMS Force 0.000594 0.001667 YES Maximum Displacement 0.314414 0.010000 NO RMS Displacement 0.067304 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.486695 0.000000 3 N 2.708801 1.628348 0.000000 4 C 3.653806 2.662441 1.300009 0.000000 5 N 4.799921 3.884261 2.303019 1.380418 0.000000 6 C 5.883277 5.094750 3.616582 2.464255 1.448638 7 C 6.023270 5.589350 4.287227 3.246588 2.550579 8 O 7.098490 6.714344 5.462567 4.366287 3.668257 9 O 2.588204 1.661872 2.623930 3.054820 4.416944 10 O 2.586844 1.621883 2.521333 3.698922 4.704042 11 N 4.037034 3.152433 2.378010 1.379890 2.347447 12 C 5.080024 4.278758 2.693334 2.438872 1.465298 13 O 5.124491 4.966602 3.831306 3.113768 2.735125 14 H 6.248067 5.363197 4.025572 2.747572 2.118214 15 H 6.779607 5.943828 4.377263 3.341113 2.075499 16 H 2.559903 2.172138 3.416287 3.878430 5.257594 17 H 2.550270 2.139021 3.285924 4.517521 5.528299 18 H 3.648463 2.754213 2.534855 2.004591 3.217459 19 H 5.042463 4.094439 3.213465 2.054282 2.548537 20 H 4.928097 4.440513 3.003180 2.902858 2.130462 21 H 4.740789 3.826077 2.376934 2.591861 2.091750 22 H 6.169317 5.314320 3.713463 3.312189 2.086511 23 H 5.625658 5.670293 4.683726 4.018101 3.707638 6 7 8 9 10 6 C 0.000000 7 C 1.532186 0.000000 8 O 2.410292 1.209222 0.000000 9 O 5.390834 5.956453 6.947869 0.000000 10 O 6.073408 6.804674 7.973514 2.587109 0.000000 11 N 2.774019 3.359271 4.253553 2.832165 4.388645 12 C 2.473832 3.313255 4.419500 5.229188 4.781410 13 O 2.405897 1.347876 2.260613 5.586970 6.253887 14 H 1.094062 2.120809 2.652641 5.319790 6.366739 15 H 1.094927 2.121149 2.700167 6.325535 6.753904 16 H 6.165304 6.571738 7.515807 0.972228 3.073116 17 H 6.894175 7.511070 8.682978 3.138709 0.971204 18 H 3.785510 4.324363 5.190386 1.982630 3.993067 19 H 2.551638 3.295818 4.000553 3.607363 5.202678 20 H 2.897296 3.219191 4.315103 5.574105 5.081616 21 H 3.372386 4.303628 5.444989 4.899690 3.995656 22 H 2.616491 3.565628 4.496571 6.171785 5.704795 23 H 3.235447 1.877286 2.308088 6.262863 7.028578 11 12 13 14 15 11 N 0.000000 12 C 3.684114 0.000000 13 O 3.437030 3.216136 0.000000 14 H 2.560348 3.380472 3.149055 0.000000 15 H 3.795277 2.577524 3.089664 1.732546 0.000000 16 H 3.530708 6.061877 6.104119 6.080998 7.145852 17 H 5.182403 5.507865 6.833331 7.233926 7.588411 18 H 1.016693 4.438592 4.265024 3.519353 4.790031 19 H 1.010739 4.000114 3.752300 1.958726 3.485080 20 H 4.108218 1.097064 2.753578 3.926630 3.066191 21 H 3.944959 1.088271 4.091369 4.131718 3.528085 22 H 4.426058 1.093899 3.768496 3.497054 2.244763 23 H 4.187903 4.131884 0.976270 3.878127 3.837963 16 17 18 19 20 16 H 0.000000 17 H 3.365491 0.000000 18 H 2.615919 4.733958 0.000000 19 H 4.308385 6.048988 1.697377 0.000000 20 H 6.301666 5.672629 4.850140 4.550962 0.000000 21 H 5.750543 4.710319 4.504905 4.374907 1.773378 22 H 7.041361 6.456690 5.250436 4.530793 1.789600 23 H 6.676951 7.540233 4.951070 4.480024 3.548184 21 22 23 21 H 0.000000 22 H 1.783687 0.000000 23 H 5.008917 4.628611 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.687989 -0.714830 1.588783 2 15 0 -2.386478 -0.114133 0.262691 3 7 0 -0.951759 0.602185 -0.020124 4 6 0 0.126763 0.138891 -0.578849 5 7 0 1.252075 0.938174 -0.598159 6 6 0 2.567855 0.374261 -0.820144 7 6 0 3.193075 -0.440437 0.316941 8 8 0 4.271977 -0.977505 0.218223 9 8 0 -2.573127 -1.243292 -0.942291 10 8 0 -3.427845 1.062620 -0.138946 11 7 0 0.247961 -1.109626 -1.153839 12 6 0 1.206851 2.205303 0.136306 13 8 0 2.428337 -0.475627 1.426313 14 1 0 2.598288 -0.260415 -1.710780 15 1 0 3.264780 1.190253 -1.037675 16 1 0 -3.133869 -1.961097 -0.602361 17 1 0 -4.166669 1.049512 0.491295 18 1 0 -0.651658 -1.553125 -1.320151 19 1 0 0.899026 -1.211872 -1.920164 20 1 0 1.369179 2.056973 1.211107 21 1 0 0.230287 2.664309 -0.005009 22 1 0 1.983881 2.863282 -0.263572 23 1 0 2.907903 -1.019980 2.079612 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4780323 0.3533639 0.3400928 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1003.9092076401 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.25791323 A.U. after 12 cycles Convg = 0.8893D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001846491 RMS 0.000502289 Step number 24 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 4.98D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00047 0.00335 0.00686 0.01067 0.01406 Eigenvalues --- 0.02334 0.02716 0.03032 0.03465 0.03713 Eigenvalues --- 0.03990 0.04530 0.05114 0.05372 0.05478 Eigenvalues --- 0.06885 0.07737 0.08030 0.11155 0.13803 Eigenvalues --- 0.14277 0.14415 0.15623 0.15801 0.16009 Eigenvalues --- 0.16065 0.16163 0.16252 0.16347 0.17246 Eigenvalues --- 0.17592 0.20665 0.21966 0.23080 0.23587 Eigenvalues --- 0.24109 0.24563 0.25317 0.27434 0.33731 Eigenvalues --- 0.34162 0.34512 0.34538 0.34932 0.36832 Eigenvalues --- 0.40220 0.41943 0.43555 0.48547 0.51823 Eigenvalues --- 0.58278 0.60549 0.62082 0.64467 0.65671 Eigenvalues --- 0.76091 0.76826 0.78292 0.84638 0.94532 Eigenvalues --- 0.95809 1.02102 1.068491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.41412 -0.85215 0.26534 -0.19968 0.37238 Cosine: 0.774 > 0.500 Length: 1.138 GDIIS step was calculated using 5 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.02362710 RMS(Int)= 0.00050604 Iteration 2 RMS(Cart)= 0.00068912 RMS(Int)= 0.00004050 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00004050 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80945 -0.00000 -0.00146 0.00052 -0.00094 2.80851 R2 3.07713 -0.00171 0.00415 0.00030 0.00446 3.08159 R3 3.14048 -0.00095 -0.00467 -0.00065 -0.00532 3.13516 R4 3.06492 0.00170 0.00247 0.00016 0.00263 3.06754 R5 2.45666 0.00015 0.00041 0.00024 0.00065 2.45732 R6 2.60861 -0.00067 0.00161 -0.00161 -0.00001 2.60860 R7 2.60761 -0.00141 -0.00189 0.00030 -0.00159 2.60602 R8 2.73753 -0.00000 -0.00091 -0.00019 -0.00110 2.73643 R9 2.76901 -0.00018 -0.00173 0.00019 -0.00154 2.76747 R10 2.89541 -0.00012 -0.00102 -0.00042 -0.00144 2.89397 R11 2.06748 0.00003 -0.00092 0.00138 0.00047 2.06795 R12 2.06911 -0.00008 0.00071 -0.00049 0.00022 2.06933 R13 2.28510 -0.00007 -0.00033 0.00003 -0.00031 2.28479 R14 2.54712 -0.00142 0.00216 -0.00002 0.00214 2.54926 R15 1.83724 -0.00004 -0.00109 0.00043 -0.00066 1.83659 R16 1.83531 -0.00005 -0.00099 0.00021 -0.00078 1.83453 R17 1.92127 0.00010 -0.00160 0.00087 -0.00073 1.92054 R18 1.91002 -0.00012 -0.00051 0.00056 0.00006 1.91008 R19 2.07315 -0.00032 -0.00012 -0.00021 -0.00033 2.07282 R20 2.05653 0.00009 0.00031 0.00019 0.00050 2.05703 R21 2.06717 0.00009 0.00028 -0.00020 0.00008 2.06725 R22 1.84488 -0.00013 -0.00110 0.00031 -0.00080 1.84408 A1 2.10755 -0.00007 -0.00387 0.00268 -0.00120 2.10636 A2 1.92777 0.00009 0.00277 -0.00183 0.00094 1.92871 A3 1.96473 -0.00020 -0.00004 0.00010 0.00002 1.96476 A4 1.84618 -0.00052 0.00080 -0.00155 -0.00078 1.84540 A5 1.77577 0.00058 0.00252 -0.00173 0.00076 1.77653 A6 1.81451 0.00017 -0.00205 0.00242 0.00040 1.81491 A7 2.27687 -0.00185 -0.00349 -0.00682 -0.01032 2.26655 A8 2.06687 0.00039 -0.00096 0.00020 -0.00076 2.06611 A9 2.18267 -0.00091 0.00286 -0.00079 0.00207 2.18474 A10 2.03360 0.00052 -0.00189 0.00060 -0.00129 2.03231 A11 2.11435 -0.00002 0.00320 -0.00285 0.00026 2.11462 A12 2.05843 -0.00014 0.00260 -0.00120 0.00133 2.05976 A13 2.02803 0.00023 0.00016 0.00543 0.00557 2.03360 A14 2.05318 -0.00142 -0.00160 -0.00318 -0.00472 2.04847 A15 1.95609 0.00082 0.00018 0.00488 0.00520 1.96129 A16 1.89491 0.00021 0.00236 -0.00248 -0.00013 1.89478 A17 1.85911 0.00005 -0.00338 0.00079 -0.00249 1.85662 A18 1.85873 0.00052 0.00049 0.00043 0.00088 1.85961 A19 1.82646 -0.00004 0.00213 -0.00034 0.00179 1.82825 A20 2.14083 0.00032 0.00168 0.00103 0.00277 2.14360 A21 1.97488 -0.00053 -0.00070 -0.00213 -0.00277 1.97211 A22 2.16738 0.00021 -0.00118 0.00101 -0.00010 2.16728 A23 1.88905 -0.00088 0.00244 -0.00179 0.00065 1.88970 A24 1.89437 -0.00036 -0.00103 -0.00057 -0.00160 1.89277 A25 1.96615 -0.00018 0.00098 0.00159 0.00264 1.96879 A26 2.05334 0.00060 -0.00375 0.00373 0.00006 2.05340 A27 1.98430 -0.00004 -0.00064 0.00161 0.00107 1.98537 A28 1.94935 -0.00033 0.00122 -0.00155 -0.00033 1.94902 A29 1.90429 0.00008 0.00087 -0.00056 0.00031 1.90459 A30 1.89125 0.00017 0.00038 0.00140 0.00178 1.89303 A31 1.89338 0.00016 -0.00095 0.00104 0.00008 1.89347 A32 1.91172 -0.00001 -0.00095 -0.00010 -0.00105 1.91067 A33 1.91373 -0.00008 -0.00059 -0.00022 -0.00081 1.91292 A34 1.86150 0.00022 -0.00077 0.00084 0.00007 1.86156 D1 1.68702 0.00018 0.04731 -0.05510 -0.00780 1.67921 D2 -0.51568 0.00060 0.04579 -0.05317 -0.00744 -0.52312 D3 -2.40678 0.00037 0.04669 -0.05468 -0.00791 -2.41470 D4 0.34823 0.00006 -0.01206 0.00743 -0.00462 0.34361 D5 2.65663 -0.00035 -0.01443 0.00838 -0.00608 2.65054 D6 -1.76341 0.00016 -0.01223 0.00684 -0.00537 -1.76878 D7 -0.18469 0.00017 0.02086 -0.02079 0.00007 -0.18462 D8 -2.46573 -0.00004 0.02391 -0.02295 0.00100 -2.46473 D9 1.90199 0.00027 0.02294 -0.02145 0.00146 1.90345 D10 -3.05293 -0.00012 -0.01285 0.01401 0.00115 -3.05178 D11 0.07814 -0.00008 -0.01157 0.01630 0.00474 0.08288 D12 2.81105 0.00009 -0.00555 0.01795 0.01232 2.82337 D13 0.11043 -0.00015 -0.02081 0.01310 -0.00764 0.10278 D14 -0.32091 0.00006 -0.00676 0.01586 0.00902 -0.31189 D15 -3.02154 -0.00017 -0.02203 0.01100 -0.01094 -3.03248 D16 0.26249 -0.00016 -0.00782 0.00693 -0.00086 0.26164 D17 2.62300 0.00022 -0.01146 0.01551 0.00401 2.62701 D18 -2.88944 -0.00012 -0.00655 0.00919 0.00267 -2.88677 D19 -0.52894 0.00026 -0.01020 0.01777 0.00754 -0.52140 D20 -1.26878 0.00015 -0.02395 0.04121 0.01727 -1.25150 D21 0.89486 -0.00024 -0.02954 0.04406 0.01449 0.90936 D22 2.90367 0.00029 -0.02532 0.04488 0.01953 2.92319 D23 1.43911 0.00029 -0.00852 0.04444 0.03597 1.47508 D24 -2.68043 -0.00010 -0.01411 0.04729 0.03318 -2.64725 D25 -0.67163 0.00044 -0.00988 0.04811 0.03822 -0.63341 D26 1.39381 0.00010 0.00809 0.00101 0.00915 1.40295 D27 -0.69927 0.00006 0.00794 0.00106 0.00905 -0.69022 D28 -2.78207 0.00000 0.00793 0.00084 0.00881 -2.77326 D29 -1.32848 -0.00006 -0.00695 -0.00162 -0.00862 -1.33710 D30 2.86162 -0.00011 -0.00710 -0.00157 -0.00871 2.85291 D31 0.77882 -0.00016 -0.00712 -0.00179 -0.00895 0.76987 D32 3.11053 -0.00020 0.01199 -0.07038 -0.05841 3.05213 D33 -0.04593 -0.00021 0.01302 -0.07705 -0.06407 -0.11000 D34 0.89898 -0.00027 0.01551 -0.07529 -0.05973 0.83924 D35 -2.25748 -0.00028 0.01654 -0.08196 -0.06539 -2.32288 D36 -1.04324 -0.00047 0.01438 -0.07544 -0.06106 -1.10429 D37 2.08349 -0.00047 0.01541 -0.08211 -0.06672 2.01677 D38 3.13299 -0.00001 0.00172 0.00209 0.00377 3.13676 D39 -0.02373 -0.00002 0.00272 -0.00470 -0.00195 -0.02568 Item Value Threshold Converged? Maximum Force 0.001846 0.002500 YES RMS Force 0.000502 0.001667 YES Maximum Displacement 0.124449 0.010000 NO RMS Displacement 0.023655 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.486197 0.000000 3 N 2.709535 1.630707 0.000000 4 C 3.645710 2.658658 1.300356 0.000000 5 N 4.795535 3.883309 2.302790 1.380414 0.000000 6 C 5.878843 5.092690 3.617652 2.463923 1.448055 7 C 6.007153 5.575933 4.281619 3.232982 2.545785 8 O 7.059564 6.679666 5.445072 4.338237 3.664041 9 O 2.586269 1.659054 2.622770 3.045763 4.407679 10 O 2.587638 1.623274 2.525022 3.702444 4.711607 11 N 4.022101 3.144054 2.378839 1.379048 2.345793 12 C 5.088040 4.284040 2.693389 2.439140 1.464484 13 O 5.136145 4.979670 3.841304 3.119478 2.727975 14 H 6.252817 5.368333 4.033851 2.757041 2.121491 15 H 6.772505 5.942179 4.376421 3.342429 2.074987 16 H 2.557842 2.169809 3.414499 3.865297 5.244614 17 H 2.549799 2.138873 3.288177 4.518355 5.534398 18 H 3.634723 2.746824 2.538602 2.005254 3.216741 19 H 5.028054 4.087993 3.214639 2.053583 2.544743 20 H 4.943512 4.451687 3.007232 2.906743 2.129377 21 H 4.750481 3.831086 2.374207 2.590074 2.091458 22 H 6.176989 5.318165 3.712558 3.312021 2.087133 23 H 5.623863 5.670858 4.685277 4.013359 3.699289 6 7 8 9 10 6 C 0.000000 7 C 1.531423 0.000000 8 O 2.411254 1.209058 0.000000 9 O 5.377728 5.926483 6.884911 0.000000 10 O 6.078805 6.801351 7.954588 2.586369 0.000000 11 N 2.770528 3.331539 4.195259 2.819146 4.387661 12 C 2.476923 3.331555 4.451990 5.223596 4.791419 13 O 2.403976 1.349009 2.261428 5.597652 6.267650 14 H 1.094310 2.118439 2.633583 5.314677 6.375169 15 H 1.095042 2.121235 2.723579 6.316884 6.761965 16 H 6.146884 6.533644 7.439579 0.971880 3.075037 17 H 6.898377 7.506359 8.662297 3.137462 0.970790 18 H 3.781501 4.296551 5.126219 1.970460 3.991541 19 H 2.540306 3.256645 3.927190 3.595777 5.205624 20 H 2.904595 3.248293 4.361872 5.577059 5.093337 21 H 3.373524 4.316864 5.468962 4.892752 4.005581 22 H 2.619889 3.591030 4.546414 6.162653 5.714169 23 H 3.233693 1.878007 2.309000 6.257834 7.032724 11 12 13 14 15 11 N 0.000000 12 C 3.683107 0.000000 13 O 3.447747 3.213793 0.000000 14 H 2.572694 3.379100 3.166738 0.000000 15 H 3.797923 2.570378 3.063773 1.734030 0.000000 16 H 3.509713 6.056314 6.111172 6.070923 7.131655 17 H 5.177409 5.519748 6.845392 7.241490 7.594606 18 H 1.016308 4.438849 4.280426 3.528203 4.792458 19 H 1.010769 3.995379 3.752893 1.961612 3.486223 20 H 4.113144 1.096888 2.755840 3.934490 3.053347 21 H 3.941277 1.088533 4.091297 4.127301 3.524370 22 H 4.423787 1.093939 3.763966 3.488814 2.239570 23 H 4.181709 4.137286 0.975847 3.891406 3.818433 16 17 18 19 20 16 H 0.000000 17 H 3.367481 0.000000 18 H 2.594493 4.728164 0.000000 19 H 4.287703 6.047873 1.697674 0.000000 20 H 6.305270 5.686157 4.857575 4.550714 0.000000 21 H 5.745605 4.723742 4.502345 4.369344 1.773502 22 H 7.032281 6.468934 5.248279 4.524190 1.788826 23 H 6.666305 7.542367 4.948047 4.464787 3.561763 21 22 23 21 H 0.000000 22 H 1.783423 0.000000 23 H 5.014215 4.636173 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.682150 -0.723139 1.584264 2 15 0 -2.383496 -0.119401 0.259466 3 7 0 -0.952638 0.611828 -0.018307 4 6 0 0.129053 0.144886 -0.568613 5 7 0 1.252983 0.946062 -0.589593 6 6 0 2.568727 0.385267 -0.815845 7 6 0 3.182489 -0.448002 0.312966 8 8 0 4.232730 -1.035704 0.197113 9 8 0 -2.553483 -1.247597 -0.945000 10 8 0 -3.436488 1.047942 -0.144932 11 7 0 0.255586 -1.105570 -1.136169 12 6 0 1.200673 2.223379 0.124857 13 8 0 2.443735 -0.431703 1.441595 14 1 0 2.607174 -0.237353 -1.714945 15 1 0 3.267558 1.204697 -1.014055 16 1 0 -3.103541 -1.973934 -0.606740 17 1 0 -4.175700 1.026190 0.483976 18 1 0 -0.640703 -1.553539 -1.306089 19 1 0 0.914194 -1.211583 -1.895544 20 1 0 1.363349 2.092152 1.201648 21 1 0 0.221608 2.675314 -0.023774 22 1 0 1.974053 2.880594 -0.283377 23 1 0 2.912519 -0.989323 2.090886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4691551 0.3551840 0.3409783 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1004.4242177314 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.25806040 A.U. after 12 cycles Convg = 0.3847D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002249554 RMS 0.000441097 Step number 25 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.52D+00 RLast= 1.73D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00028 0.00334 0.00630 0.00940 0.01326 Eigenvalues --- 0.02232 0.02618 0.02918 0.03437 0.03728 Eigenvalues --- 0.03981 0.04541 0.05053 0.05359 0.05493 Eigenvalues --- 0.06804 0.07730 0.08017 0.11380 0.13467 Eigenvalues --- 0.14371 0.14648 0.15623 0.15875 0.15993 Eigenvalues --- 0.16062 0.16148 0.16290 0.16398 0.16499 Eigenvalues --- 0.17444 0.20903 0.22079 0.22722 0.23706 Eigenvalues --- 0.24067 0.25014 0.25395 0.27765 0.33665 Eigenvalues --- 0.34142 0.34519 0.34571 0.34931 0.37346 Eigenvalues --- 0.40233 0.42370 0.43011 0.48501 0.52923 Eigenvalues --- 0.56851 0.61283 0.62302 0.63929 0.65333 Eigenvalues --- 0.75815 0.76772 0.77997 0.84477 0.94290 Eigenvalues --- 0.95274 1.02102 1.109991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.287 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.90132 -0.84006 -0.44997 0.25083 0.13787 Cosine: 0.966 > 0.500 Length: 1.158 GDIIS step was calculated using 5 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.07818196 RMS(Int)= 0.00452387 Iteration 2 RMS(Cart)= 0.00647174 RMS(Int)= 0.00006160 Iteration 3 RMS(Cart)= 0.00004954 RMS(Int)= 0.00005400 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005400 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80851 0.00063 -0.00057 0.00094 0.00037 2.80888 R2 3.08159 -0.00225 0.00035 0.00003 0.00038 3.08197 R3 3.13516 0.00054 -0.00127 -0.00263 -0.00390 3.13126 R4 3.06754 0.00076 0.00351 0.00057 0.00408 3.07163 R5 2.45732 0.00085 0.00130 0.00184 0.00314 2.46046 R6 2.60860 -0.00094 -0.00081 -0.00201 -0.00282 2.60579 R7 2.60602 -0.00091 -0.00364 -0.00175 -0.00540 2.60063 R8 2.73643 0.00009 -0.00083 -0.00061 -0.00144 2.73499 R9 2.76747 0.00007 -0.00114 -0.00027 -0.00141 2.76606 R10 2.89397 0.00047 -0.00063 0.00057 -0.00005 2.89392 R11 2.06795 -0.00002 -0.00001 0.00192 0.00190 2.06985 R12 2.06933 -0.00011 0.00009 -0.00042 -0.00033 2.06900 R13 2.28479 0.00000 -0.00016 -0.00007 -0.00024 2.28455 R14 2.54926 -0.00204 0.00018 -0.00079 -0.00061 2.54865 R15 1.83659 0.00034 -0.00043 0.00030 -0.00014 1.83645 R16 1.83453 0.00038 -0.00049 -0.00009 -0.00058 1.83395 R17 1.92054 0.00026 -0.00054 0.00034 -0.00020 1.92035 R18 1.91008 -0.00019 -0.00045 -0.00006 -0.00051 1.90957 R19 2.07282 -0.00021 -0.00070 -0.00013 -0.00082 2.07200 R20 2.05703 -0.00007 0.00059 -0.00033 0.00027 2.05730 R21 2.06725 0.00009 0.00019 -0.00015 0.00003 2.06728 R22 1.84408 0.00022 -0.00070 -0.00016 -0.00086 1.84322 A1 2.10636 0.00001 -0.00006 0.00501 0.00496 2.11131 A2 1.92871 -0.00025 -0.00038 -0.00218 -0.00256 1.92615 A3 1.96476 -0.00013 -0.00106 -0.00068 -0.00173 1.96302 A4 1.84540 0.00052 -0.00125 0.00019 -0.00106 1.84435 A5 1.77653 -0.00001 0.00213 -0.00494 -0.00280 1.77372 A6 1.81491 -0.00012 0.00085 0.00236 0.00323 1.81814 A7 2.26655 0.00083 -0.00731 -0.01047 -0.01778 2.24877 A8 2.06611 0.00006 -0.00097 0.00114 0.00016 2.06627 A9 2.18474 -0.00017 0.00038 -0.00205 -0.00167 2.18307 A10 2.03231 0.00010 0.00062 0.00090 0.00152 2.03384 A11 2.11462 -0.00013 0.00209 -0.00462 -0.00281 2.11181 A12 2.05976 0.00010 0.00156 0.00125 0.00255 2.06232 A13 2.03360 0.00005 0.00360 0.00900 0.01240 2.04600 A14 2.04847 -0.00055 -0.00636 -0.00017 -0.00653 2.04194 A15 1.96129 0.00021 0.00673 0.00419 0.01095 1.97224 A16 1.89478 -0.00008 -0.00003 -0.00614 -0.00618 1.88860 A17 1.85662 0.00017 -0.00290 0.00297 0.00010 1.85672 A18 1.85961 0.00033 0.00155 0.00109 0.00260 1.86221 A19 1.82825 -0.00001 0.00161 -0.00230 -0.00067 1.82758 A20 2.14360 0.00007 0.00185 0.00130 0.00312 2.14672 A21 1.97211 -0.00008 -0.00250 -0.00116 -0.00368 1.96843 A22 2.16728 0.00001 0.00054 -0.00038 0.00013 2.16741 A23 1.88970 -0.00089 -0.00297 -0.00320 -0.00618 1.88352 A24 1.89277 -0.00024 -0.00250 -0.00123 -0.00373 1.88904 A25 1.96879 -0.00032 0.00221 0.00263 0.00476 1.97355 A26 2.05340 0.00068 0.00288 0.00922 0.01203 2.06543 A27 1.98537 -0.00000 0.00188 0.00470 0.00647 1.99184 A28 1.94902 -0.00022 -0.00080 -0.00212 -0.00292 1.94610 A29 1.90459 0.00001 0.00064 -0.00034 0.00029 1.90488 A30 1.89303 -0.00005 0.00147 0.00155 0.00302 1.89605 A31 1.89347 0.00015 0.00067 0.00114 0.00181 1.89527 A32 1.91067 0.00007 -0.00115 -0.00006 -0.00120 1.90947 A33 1.91292 0.00003 -0.00085 -0.00016 -0.00101 1.91191 A34 1.86156 0.00014 0.00105 0.00110 0.00215 1.86372 D1 1.67921 0.00039 0.00125 -0.07844 -0.07719 1.60203 D2 -0.52312 0.00025 0.00301 -0.07949 -0.07648 -0.59961 D3 -2.41470 0.00022 0.00167 -0.08030 -0.07863 -2.49332 D4 0.34361 -0.00016 -0.00054 0.01034 0.00979 0.35340 D5 2.65054 0.00007 -0.00184 0.01536 0.01352 2.66407 D6 -1.76878 0.00020 0.00038 0.01089 0.01128 -1.75750 D7 -0.18462 0.00028 -0.00118 -0.03110 -0.03227 -0.21689 D8 -2.46473 0.00035 -0.00199 -0.03336 -0.03535 -2.50008 D9 1.90345 -0.00017 -0.00164 -0.03262 -0.03426 1.86919 D10 -3.05178 0.00004 0.00099 0.03099 0.03198 -3.01979 D11 0.08288 -0.00022 0.00443 0.02956 0.03399 0.11687 D12 2.82337 -0.00000 0.01059 0.03635 0.04686 2.87023 D13 0.10278 -0.00007 -0.00906 0.01917 0.01019 0.11297 D14 -0.31189 0.00024 0.00746 0.03766 0.04504 -0.26685 D15 -3.03248 0.00017 -0.01219 0.02048 0.00837 -3.02411 D16 0.26164 0.00001 -0.00067 0.01615 0.01545 0.27709 D17 2.62701 0.00041 0.00863 0.03721 0.04587 2.67288 D18 -2.88677 -0.00024 0.00268 0.01476 0.01741 -2.86936 D19 -0.52140 0.00015 0.01199 0.03582 0.04784 -0.47356 D20 -1.25150 0.00013 0.01291 0.06598 0.07891 -1.17260 D21 0.90936 0.00009 0.00958 0.07379 0.08336 0.99271 D22 2.92319 0.00014 0.01535 0.06958 0.08490 3.00809 D23 1.47508 0.00020 0.03180 0.08120 0.11303 1.58811 D24 -2.64725 0.00017 0.02846 0.08901 0.11748 -2.52977 D25 -0.63341 0.00022 0.03424 0.08480 0.11903 -0.51438 D26 1.40295 0.00003 0.00798 0.00655 0.01460 1.41756 D27 -0.69022 -0.00003 0.00723 0.00670 0.01400 -0.67622 D28 -2.77326 -0.00005 0.00703 0.00618 0.01328 -2.75998 D29 -1.33710 0.00002 -0.01041 -0.00664 -0.01712 -1.35422 D30 2.85291 -0.00004 -0.01116 -0.00650 -0.01773 2.83518 D31 0.76987 -0.00006 -0.01136 -0.00701 -0.01845 0.75142 D32 3.05213 -0.00022 -0.03987 -0.13929 -0.17915 2.87297 D33 -0.11000 -0.00022 -0.04313 -0.15205 -0.19518 -0.30517 D34 0.83924 -0.00023 -0.04172 -0.14742 -0.18914 0.65011 D35 -2.32288 -0.00023 -0.04498 -0.16018 -0.20516 -2.52804 D36 -1.10429 -0.00044 -0.04296 -0.14658 -0.18954 -1.29384 D37 2.01677 -0.00044 -0.04622 -0.15934 -0.20556 1.81120 D38 3.13676 -0.00005 0.00243 0.00480 0.00723 -3.13919 D39 -0.02568 -0.00005 -0.00084 -0.00814 -0.00897 -0.03466 Item Value Threshold Converged? Maximum Force 0.002250 0.002500 YES RMS Force 0.000441 0.001667 YES Maximum Displacement 0.392618 0.010000 NO RMS Displacement 0.078270 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.486394 0.000000 3 N 2.713683 1.630906 0.000000 4 C 3.612900 2.649312 1.302020 0.000000 5 N 4.767664 3.876566 2.303021 1.378922 0.000000 6 C 5.844389 5.082619 3.621472 2.460015 1.447294 7 C 5.925354 5.522834 4.270183 3.185169 2.540052 8 O 6.900466 6.552154 5.385943 4.237209 3.649151 9 O 2.582402 1.656992 2.620228 3.047045 4.405780 10 O 2.588135 1.625434 2.523969 3.719997 4.732189 11 N 3.955865 3.122339 2.376719 1.376192 2.343200 12 C 5.087540 4.287480 2.696206 2.439092 1.463735 13 O 5.153817 5.025190 3.909324 3.149736 2.738176 14 H 6.267591 5.396855 4.062235 2.792086 2.129140 15 H 6.721576 5.928309 4.370297 3.341168 2.069710 16 H 2.548610 2.163529 3.412243 3.858595 5.236219 17 H 2.549463 2.138002 3.295222 4.530293 5.556212 18 H 3.581630 2.733128 2.541182 2.005709 3.214349 19 H 4.963746 4.082992 3.224747 2.057987 2.543600 20 H 4.951608 4.462426 3.023950 2.910756 2.126338 21 H 4.761564 3.835666 2.367011 2.587232 2.091124 22 H 6.176232 5.319842 3.710843 3.311094 2.088693 23 H 5.596445 5.674226 4.725536 4.008196 3.702269 6 7 8 9 10 6 C 0.000000 7 C 1.531395 0.000000 8 O 2.413136 1.208933 0.000000 9 O 5.370646 5.854466 6.703446 0.000000 10 O 6.095948 6.781334 7.874787 2.589681 0.000000 11 N 2.758670 3.215667 3.979259 2.823422 4.406197 12 C 2.485083 3.394898 4.545715 5.223110 4.807610 13 O 2.400773 1.348685 2.261106 5.654121 6.319191 14 H 1.095318 2.119216 2.584502 5.351382 6.417400 15 H 1.094869 2.123051 2.796092 6.322276 6.783129 16 H 6.132681 6.446854 7.231532 0.971808 3.069304 17 H 6.913955 7.482837 8.576194 3.122906 0.970486 18 H 3.767242 4.183999 4.893071 1.979227 4.015087 19 H 2.499065 3.073754 3.624112 3.614997 5.260546 20 H 2.919325 3.340632 4.499465 5.590615 5.101743 21 H 3.376768 4.362545 5.532344 4.884876 4.022518 22 H 2.628516 3.675168 4.689993 6.156153 5.733262 23 H 3.232004 1.878841 2.310751 6.259532 7.049253 11 12 13 14 15 11 N 0.000000 12 C 3.680157 0.000000 13 O 3.443680 3.247459 0.000000 14 H 2.636472 3.366885 3.220096 0.000000 15 H 3.807804 2.542812 2.979166 1.734240 0.000000 16 H 3.497011 6.054176 6.160730 6.108068 7.126714 17 H 5.176187 5.551388 6.894783 7.282152 7.612508 18 H 1.016205 4.438749 4.296640 3.576614 4.801001 19 H 1.010500 3.996170 3.685268 1.995552 3.497154 20 H 4.109329 1.096453 2.803569 3.947489 2.999329 21 H 3.937920 1.088676 4.132228 4.107691 3.510169 22 H 4.422443 1.093957 3.785598 3.448954 2.221085 23 H 4.118661 4.192001 0.975392 3.934213 3.756644 16 17 18 19 20 16 H 0.000000 17 H 3.338498 0.000000 18 H 2.584584 4.728747 0.000000 19 H 4.283467 6.079374 1.700934 0.000000 20 H 6.317686 5.710433 4.863033 4.538023 0.000000 21 H 5.738503 4.763851 4.500654 4.382751 1.774415 22 H 7.024701 6.505788 5.245729 4.527942 1.787726 23 H 6.655779 7.554847 4.899173 4.333934 3.644414 21 22 23 21 H 0.000000 22 H 1.782917 0.000000 23 H 5.068692 4.693767 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.637776 -0.766920 1.563509 2 15 0 -2.368998 -0.135251 0.245132 3 7 0 -0.964362 0.642098 -0.042240 4 6 0 0.140518 0.172630 -0.546318 5 7 0 1.252462 0.987962 -0.561829 6 6 0 2.573577 0.442489 -0.789365 7 6 0 3.143124 -0.475240 0.296251 8 8 0 4.095085 -1.197946 0.114634 9 8 0 -2.519764 -1.251313 -0.970310 10 8 0 -3.459829 1.010271 -0.128903 11 7 0 0.297374 -1.090839 -1.068761 12 6 0 1.170047 2.281661 0.117930 13 8 0 2.498607 -0.352786 1.474620 14 1 0 2.652374 -0.108819 -1.732536 15 1 0 3.274563 1.276802 -0.895563 16 1 0 -3.053916 -1.989952 -0.633405 17 1 0 -4.202846 0.936016 0.490979 18 1 0 -0.586017 -1.553235 -1.264930 19 1 0 1.004025 -1.232739 -1.777011 20 1 0 1.325680 2.178604 1.198377 21 1 0 0.184319 2.711685 -0.051290 22 1 0 1.934710 2.944358 -0.297840 23 1 0 2.929580 -0.968199 2.096649 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4372514 0.3618584 0.3437055 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1005.7614662900 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.25838697 A.U. after 13 cycles Convg = 0.5698D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002102626 RMS 0.000563070 Step number 26 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 5.69D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00048 0.00279 0.00442 0.00894 0.01309 Eigenvalues --- 0.02129 0.02586 0.02874 0.03387 0.03718 Eigenvalues --- 0.03976 0.04577 0.04992 0.05357 0.05483 Eigenvalues --- 0.06805 0.07741 0.08010 0.11323 0.13029 Eigenvalues --- 0.14374 0.14717 0.15659 0.15819 0.15896 Eigenvalues --- 0.16059 0.16085 0.16273 0.16356 0.16661 Eigenvalues --- 0.17470 0.21088 0.22086 0.22335 0.23884 Eigenvalues --- 0.24162 0.25115 0.25576 0.27764 0.33747 Eigenvalues --- 0.34153 0.34523 0.34589 0.34930 0.37311 Eigenvalues --- 0.40240 0.41562 0.42434 0.48643 0.51542 Eigenvalues --- 0.56980 0.61221 0.62468 0.64039 0.66324 Eigenvalues --- 0.75674 0.76762 0.77869 0.84571 0.93944 Eigenvalues --- 0.95291 1.01997 1.132101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.165 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.45022 0.12792 -1.19021 0.66347 -0.02981 DIIS coeff's: -0.02159 Cosine: 0.732 > 0.500 Length: 1.056 GDIIS step was calculated using 6 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.05227655 RMS(Int)= 0.00213085 Iteration 2 RMS(Cart)= 0.00279509 RMS(Int)= 0.00010882 Iteration 3 RMS(Cart)= 0.00000968 RMS(Int)= 0.00010868 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010868 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80888 0.00108 0.00032 0.00024 0.00056 2.80944 R2 3.08197 -0.00208 -0.00445 0.00018 -0.00427 3.07770 R3 3.13126 0.00201 -0.00093 -0.00127 -0.00220 3.12906 R4 3.07163 -0.00055 0.00434 0.00202 0.00637 3.07799 R5 2.46046 0.00085 0.00145 0.00204 0.00348 2.46395 R6 2.60579 -0.00118 -0.00318 -0.00170 -0.00489 2.60090 R7 2.60063 0.00037 -0.00427 -0.00072 -0.00499 2.59564 R8 2.73499 0.00012 0.00045 -0.00022 0.00022 2.73521 R9 2.76606 0.00045 -0.00070 -0.00093 -0.00164 2.76442 R10 2.89392 0.00035 0.00111 0.00006 0.00117 2.89509 R11 2.06985 0.00001 0.00117 -0.00134 -0.00017 2.06968 R12 2.06900 0.00012 -0.00098 0.00112 0.00014 2.06915 R13 2.28455 0.00028 0.00017 -0.00001 0.00016 2.28471 R14 2.54865 -0.00169 -0.00298 0.00010 -0.00288 2.54577 R15 1.83645 0.00060 0.00067 -0.00037 0.00030 1.83675 R16 1.83395 0.00073 0.00046 -0.00032 0.00014 1.83410 R17 1.92035 0.00018 0.00087 -0.00165 -0.00078 1.91957 R18 1.90957 -0.00012 -0.00013 -0.00097 -0.00110 1.90846 R19 2.07200 0.00012 -0.00096 0.00061 -0.00036 2.07164 R20 2.05730 -0.00021 0.00024 -0.00058 -0.00034 2.05695 R21 2.06728 0.00001 0.00021 0.00022 0.00042 2.06770 R22 1.84322 0.00054 0.00028 -0.00089 -0.00061 1.84261 A1 2.11131 0.00024 -0.00275 0.00305 0.00030 2.11162 A2 1.92615 -0.00034 -0.00126 0.00028 -0.00098 1.92517 A3 1.96302 0.00007 -0.00127 -0.00121 -0.00249 1.96053 A4 1.84435 0.00040 0.00176 0.00044 0.00219 1.84654 A5 1.77372 -0.00037 0.00562 -0.00314 0.00247 1.77619 A6 1.81814 -0.00002 -0.00157 0.00014 -0.00142 1.81671 A7 2.24877 0.00210 -0.00320 -0.00146 -0.00466 2.24411 A8 2.06627 0.00040 0.00102 0.00029 0.00129 2.06756 A9 2.18307 0.00064 -0.00237 0.00096 -0.00142 2.18165 A10 2.03384 -0.00105 0.00135 -0.00128 0.00006 2.03389 A11 2.11181 -0.00098 0.00038 -0.00095 -0.00098 2.11083 A12 2.06232 0.00077 0.00190 0.00372 0.00526 2.06758 A13 2.04600 0.00020 0.00584 0.00177 0.00727 2.05326 A14 2.04194 0.00000 -0.01031 -0.00108 -0.01140 2.03054 A15 1.97224 -0.00094 0.00485 -0.00653 -0.00169 1.97055 A16 1.88860 0.00009 0.00059 -0.00207 -0.00153 1.88707 A17 1.85672 0.00069 -0.00185 0.00401 0.00220 1.85892 A18 1.86221 -0.00005 0.00184 0.00241 0.00418 1.86639 A19 1.82758 0.00029 0.00661 0.00436 0.01092 1.83850 A20 2.14672 0.00039 0.00307 0.00433 0.00747 2.15419 A21 1.96843 -0.00051 -0.00400 -0.00329 -0.00723 1.96120 A22 2.16741 0.00012 0.00075 -0.00120 -0.00039 2.16702 A23 1.88352 -0.00010 -0.00828 0.00038 -0.00790 1.87562 A24 1.88904 0.00010 -0.00332 -0.00193 -0.00525 1.88379 A25 1.97355 0.00005 0.00727 -0.00119 0.00569 1.97924 A26 2.06543 0.00027 0.01201 -0.00298 0.00865 2.07408 A27 1.99184 0.00005 0.00926 -0.00251 0.00626 1.99810 A28 1.94610 0.00020 -0.00324 0.00355 0.00032 1.94642 A29 1.90488 -0.00015 0.00034 -0.00158 -0.00125 1.90364 A30 1.89605 -0.00038 0.00228 -0.00226 0.00002 1.89607 A31 1.89527 0.00003 0.00175 0.00010 0.00185 1.89712 A32 1.90947 0.00011 -0.00089 0.00028 -0.00061 1.90886 A33 1.91191 0.00019 -0.00022 -0.00013 -0.00035 1.91156 A34 1.86372 -0.00013 0.00256 -0.00074 0.00182 1.86554 D1 1.60203 0.00051 0.02894 0.00626 0.03519 1.63722 D2 -0.59961 0.00041 0.03121 0.00306 0.03425 -0.56535 D3 -2.49332 0.00045 0.03027 0.00392 0.03421 -2.45911 D4 0.35340 -0.00012 -0.00251 -0.01454 -0.01705 0.33635 D5 2.66407 0.00025 -0.00562 -0.01008 -0.01570 2.64836 D6 -1.75750 -0.00002 0.00055 -0.01332 -0.01277 -1.77026 D7 -0.21689 0.00041 0.01008 0.02001 0.03007 -0.18682 D8 -2.50008 0.00033 0.01023 0.01923 0.02948 -2.47060 D9 1.86919 0.00003 0.00694 0.01979 0.02672 1.89591 D10 -3.01979 0.00009 -0.01954 0.01433 -0.00521 -3.02500 D11 0.11687 -0.00028 -0.01854 0.00485 -0.01370 0.10316 D12 2.87023 0.00012 0.00519 0.01760 0.02273 2.89297 D13 0.11297 0.00008 -0.01837 0.00395 -0.01436 0.09861 D14 -0.26685 0.00045 0.00431 0.02627 0.03052 -0.23633 D15 -3.02411 0.00041 -0.01925 0.01261 -0.00658 -3.03069 D16 0.27709 0.00002 -0.01376 0.01282 -0.00108 0.27600 D17 2.67288 0.00049 0.02399 0.00354 0.02767 2.70056 D18 -2.86936 -0.00035 -0.01278 0.00350 -0.00943 -2.87879 D19 -0.47356 0.00013 0.02497 -0.00578 0.01933 -0.45423 D20 -1.17260 -0.00010 -0.00233 0.03229 0.03001 -1.14259 D21 0.99271 0.00002 -0.00917 0.03115 0.02194 1.01465 D22 3.00809 -0.00010 0.00194 0.03149 0.03341 3.04151 D23 1.58811 0.00006 0.02011 0.04625 0.06640 1.65451 D24 -2.52977 0.00018 0.01327 0.04510 0.05834 -2.47143 D25 -0.51438 0.00006 0.02438 0.04544 0.06981 -0.44458 D26 1.41756 -0.00009 0.01559 0.00765 0.02333 1.44089 D27 -0.67622 -0.00016 0.01523 0.00633 0.02164 -0.65458 D28 -2.75998 -0.00008 0.01397 0.00874 0.02278 -2.73720 D29 -1.35422 0.00014 -0.00579 -0.00486 -0.01073 -1.36495 D30 2.83518 0.00008 -0.00615 -0.00618 -0.01241 2.82277 D31 0.75142 0.00016 -0.00741 -0.00378 -0.01127 0.74015 D32 2.87297 -0.00056 -0.03270 -0.08979 -0.12247 2.75050 D33 -0.30517 -0.00052 -0.03198 -0.09476 -0.12673 -0.43190 D34 0.65011 0.00012 -0.02992 -0.08360 -0.11352 0.53659 D35 -2.52804 0.00016 -0.02920 -0.08857 -0.11778 -2.64582 D36 -1.29384 -0.00048 -0.03738 -0.09132 -0.12871 -1.42254 D37 1.81120 -0.00044 -0.03666 -0.09629 -0.13297 1.67824 D38 -3.13919 -0.00011 -0.00226 0.00120 -0.00107 -3.14026 D39 -0.03466 -0.00006 -0.00146 -0.00371 -0.00518 -0.03983 Item Value Threshold Converged? Maximum Force 0.002103 0.002500 YES RMS Force 0.000563 0.001667 YES Maximum Displacement 0.288553 0.010000 NO RMS Displacement 0.052729 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.486691 0.000000 3 N 2.712175 1.628647 0.000000 4 C 3.622352 2.645927 1.303864 0.000000 5 N 4.773374 3.872762 2.303233 1.376336 0.000000 6 C 5.863728 5.080170 3.623789 2.457204 1.447413 7 C 5.932277 5.500462 4.258152 3.157355 2.531780 8 O 6.846941 6.465888 5.330481 4.164462 3.631499 9 O 2.580783 1.655830 2.619676 3.033404 4.392228 10 O 2.589079 1.628803 2.527362 3.714672 4.731772 11 N 3.967688 3.113255 2.375111 1.373553 2.338799 12 C 5.097806 4.293583 2.701213 2.439969 1.462869 13 O 5.247020 5.089494 3.960141 3.184717 2.742087 14 H 6.298759 5.396227 4.064481 2.795916 2.128017 15 H 6.726967 5.923319 4.369125 3.339041 2.068757 16 H 2.536055 2.156976 3.404667 3.841572 5.217316 17 H 2.541831 2.137409 3.287527 4.520754 5.547769 18 H 3.592019 2.724708 2.543374 2.006691 3.212986 19 H 4.974983 4.078870 3.230586 2.060257 2.543447 20 H 4.982370 4.487886 3.042164 2.922292 2.125657 21 H 4.756283 3.834473 2.364421 2.582714 2.089335 22 H 6.184675 5.320176 3.711299 3.307427 2.088121 23 H 5.660547 5.706268 4.749694 4.014758 3.697898 6 7 8 9 10 6 C 0.000000 7 C 1.532013 0.000000 8 O 2.418556 1.209017 0.000000 9 O 5.344622 5.781519 6.539482 0.000000 10 O 6.091052 6.769638 7.804758 2.589964 0.000000 11 N 2.749631 3.153657 3.840160 2.795392 4.387894 12 C 2.489935 3.425638 4.591501 5.221742 4.824369 13 O 2.394324 1.347164 2.259583 5.681719 6.391922 14 H 1.095228 2.121355 2.568210 5.330961 6.396078 15 H 1.094945 2.126804 2.852765 6.306085 6.781813 16 H 6.103581 6.365063 7.051228 0.971965 3.070911 17 H 6.906355 7.471176 8.507803 3.132371 0.970562 18 H 3.757796 4.118837 4.735619 1.949740 3.994166 19 H 2.478174 2.980139 3.444306 3.594748 5.248824 20 H 2.929815 3.390289 4.572386 5.602221 5.144179 21 H 3.377566 4.381173 5.555180 4.886123 4.034928 22 H 2.631830 3.718366 4.769234 6.147685 5.739830 23 H 3.228110 1.878506 2.310609 6.243080 7.097933 11 12 13 14 15 11 N 0.000000 12 C 3.677783 0.000000 13 O 3.469004 3.261612 0.000000 14 H 2.650879 3.355756 3.241349 0.000000 15 H 3.806686 2.532172 2.918208 1.741510 0.000000 16 H 3.469542 6.046421 6.182110 6.091704 7.104359 17 H 5.160556 5.554846 6.966794 7.263653 7.603085 18 H 1.015793 4.440428 4.328747 3.585530 4.801435 19 H 1.009915 3.996147 3.674250 2.002864 3.497271 20 H 4.116729 1.096264 2.827750 3.951484 2.973164 21 H 3.931254 1.088493 4.152655 4.089623 3.506129 22 H 4.415512 1.094182 3.789131 3.423918 2.216297 23 H 4.104952 4.214233 0.975067 3.953173 3.714770 16 17 18 19 20 16 H 0.000000 17 H 3.351624 0.000000 18 H 2.558490 4.713638 0.000000 19 H 4.261170 6.069576 1.703535 0.000000 20 H 6.321441 5.739081 4.875645 4.539803 0.000000 21 H 5.733044 4.759010 4.498758 4.385040 1.775292 22 H 7.011621 6.500933 5.241419 4.523396 1.787369 23 H 6.629215 7.604913 4.887003 4.284925 3.683453 21 22 23 21 H 0.000000 22 H 1.782731 0.000000 23 H 5.090574 4.717400 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.661514 -0.720979 1.576215 2 15 0 -2.365383 -0.136755 0.241585 3 7 0 -0.967017 0.650034 -0.037754 4 6 0 0.146461 0.180295 -0.527215 5 7 0 1.251667 1.000305 -0.547294 6 6 0 2.573855 0.461542 -0.785110 7 6 0 3.123721 -0.487438 0.284539 8 8 0 3.992634 -1.300394 0.070496 9 8 0 -2.469671 -1.300980 -0.931221 10 8 0 -3.467662 0.976050 -0.205230 11 7 0 0.316400 -1.090688 -1.019529 12 6 0 1.158420 2.311887 0.093835 13 8 0 2.565988 -0.276626 1.492571 14 1 0 2.653025 -0.067438 -1.740849 15 1 0 3.274823 1.299457 -0.858908 16 1 0 -2.991076 -2.035997 -0.567075 17 1 0 -4.211231 0.926606 0.416584 18 1 0 -0.558748 -1.570150 -1.209442 19 1 0 1.040793 -1.255207 -1.703720 20 1 0 1.322949 2.243393 1.175515 21 1 0 0.166742 2.724412 -0.082844 22 1 0 1.912483 2.970945 -0.346919 23 1 0 2.970701 -0.916532 2.106968 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4199519 0.3653093 0.3448127 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1006.5479609493 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.25862622 A.U. after 13 cycles Convg = 0.3662D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006286210 RMS 0.000927790 Step number 27 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 3.46D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00043 0.00300 0.00479 0.00891 0.01309 Eigenvalues --- 0.02078 0.02432 0.02850 0.03310 0.03701 Eigenvalues --- 0.03965 0.04587 0.04951 0.05391 0.05459 Eigenvalues --- 0.06922 0.07746 0.08026 0.10961 0.13067 Eigenvalues --- 0.14368 0.14437 0.15679 0.15834 0.15909 Eigenvalues --- 0.16065 0.16069 0.16277 0.16397 0.16522 Eigenvalues --- 0.17434 0.20672 0.22137 0.22364 0.24070 Eigenvalues --- 0.24270 0.24850 0.25230 0.27829 0.33713 Eigenvalues --- 0.34148 0.34521 0.34564 0.34933 0.37340 Eigenvalues --- 0.40252 0.41487 0.42830 0.48338 0.49203 Eigenvalues --- 0.57435 0.61214 0.62326 0.64654 0.66841 Eigenvalues --- 0.75649 0.76799 0.77849 0.84702 0.94015 Eigenvalues --- 0.95327 1.02192 1.213261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.65870 -0.11841 -2.01301 1.05016 1.03134 DIIS coeff's: -0.37945 -0.22933 Cosine: 0.649 > 0.560 Length: 1.855 GDIIS step was calculated using 7 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.06860731 RMS(Int)= 0.00292383 Iteration 2 RMS(Cart)= 0.00379710 RMS(Int)= 0.00013324 Iteration 3 RMS(Cart)= 0.00001636 RMS(Int)= 0.00013291 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013291 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80944 0.00083 0.00191 -0.00016 0.00175 2.81119 R2 3.07770 0.00003 -0.00754 0.00098 -0.00656 3.07114 R3 3.12906 0.00308 0.00112 0.00155 0.00267 3.13174 R4 3.07799 -0.00218 0.00133 0.00018 0.00150 3.07950 R5 2.46395 0.00097 0.00178 0.00002 0.00179 2.46574 R6 2.60090 -0.00012 -0.00460 0.00070 -0.00391 2.59699 R7 2.59564 0.00169 -0.00096 0.00051 -0.00046 2.59518 R8 2.73521 0.00049 0.00168 0.00117 0.00284 2.73806 R9 2.76442 0.00074 0.00053 0.00106 0.00159 2.76601 R10 2.89509 0.00021 0.00288 -0.00252 0.00036 2.89545 R11 2.06968 0.00014 0.00093 -0.00061 0.00032 2.07000 R12 2.06915 -0.00006 -0.00075 0.00069 -0.00006 2.06908 R13 2.28471 0.00016 0.00051 -0.00022 0.00029 2.28500 R14 2.54577 -0.00008 -0.00486 0.00170 -0.00317 2.54260 R15 1.83675 0.00062 0.00145 -0.00038 0.00107 1.83782 R16 1.83410 0.00077 0.00125 -0.00009 0.00116 1.83526 R17 1.91957 0.00041 0.00103 -0.00079 0.00024 1.91981 R18 1.90846 0.00021 -0.00028 -0.00050 -0.00079 1.90768 R19 2.07164 0.00024 0.00018 0.00018 0.00036 2.07200 R20 2.05695 -0.00006 -0.00112 0.00068 -0.00043 2.05652 R21 2.06770 -0.00011 0.00008 -0.00024 -0.00017 2.06754 R22 1.84261 0.00083 0.00089 -0.00005 0.00084 1.84345 A1 2.11162 -0.00022 0.00087 0.00064 0.00151 2.11313 A2 1.92517 -0.00062 -0.00191 -0.00045 -0.00238 1.92279 A3 1.96053 0.00015 -0.00125 -0.00007 -0.00134 1.95919 A4 1.84654 0.00176 0.00417 -0.00236 0.00180 1.84833 A5 1.77619 -0.00043 0.00024 0.00150 0.00173 1.77792 A6 1.81671 -0.00065 -0.00219 0.00082 -0.00140 1.81532 A7 2.24411 0.00629 0.00519 0.00483 0.01001 2.25412 A8 2.06756 -0.00108 0.00325 -0.00162 0.00161 2.06918 A9 2.18165 0.00252 -0.00418 0.00215 -0.00205 2.17961 A10 2.03389 -0.00144 0.00084 -0.00048 0.00035 2.03424 A11 2.11083 -0.00071 -0.00455 -0.00103 -0.00530 2.10552 A12 2.06758 0.00044 0.00231 0.00265 0.00530 2.07288 A13 2.05326 0.00024 0.00395 0.00283 0.00708 2.06035 A14 2.03054 0.00079 -0.00346 -0.00413 -0.00761 2.02293 A15 1.97055 -0.00082 -0.00767 0.00078 -0.00689 1.96366 A16 1.88707 -0.00015 -0.00239 -0.00001 -0.00237 1.88470 A17 1.85892 0.00033 0.00598 0.00048 0.00635 1.86527 A18 1.86639 -0.00023 0.00181 0.00231 0.00412 1.87051 A19 1.83850 0.00004 0.00737 0.00115 0.00846 1.84696 A20 2.15419 -0.00024 0.00354 0.00214 0.00571 2.15990 A21 1.96120 0.00010 -0.00307 -0.00406 -0.00710 1.95411 A22 2.16702 0.00015 -0.00057 0.00187 0.00134 2.16836 A23 1.87562 0.00074 -0.00723 0.00476 -0.00247 1.87315 A24 1.88379 0.00046 -0.00188 0.00121 -0.00066 1.88313 A25 1.97924 0.00017 0.00460 0.00093 0.00495 1.98419 A26 2.07408 0.00003 0.01142 0.00090 0.01177 2.08585 A27 1.99810 0.00011 0.00774 0.00042 0.00744 2.00553 A28 1.94642 0.00008 -0.00110 0.00027 -0.00083 1.94559 A29 1.90364 -0.00002 -0.00161 0.00005 -0.00156 1.90208 A30 1.89607 -0.00021 -0.00084 0.00057 -0.00027 1.89580 A31 1.89712 -0.00008 0.00166 -0.00072 0.00094 1.89806 A32 1.90886 0.00010 0.00096 -0.00015 0.00080 1.90966 A33 1.91156 0.00013 0.00095 -0.00001 0.00094 1.91250 A34 1.86554 -0.00027 0.00161 -0.00134 0.00027 1.86581 D1 1.63722 0.00040 0.01740 -0.00301 0.01439 1.65161 D2 -0.56535 -0.00023 0.01548 -0.00064 0.01484 -0.55051 D3 -2.45911 0.00008 0.01648 -0.00133 0.01515 -2.44397 D4 0.33635 -0.00026 -0.00607 -0.00084 -0.00689 0.32946 D5 2.64836 0.00035 -0.00317 -0.00213 -0.00530 2.64306 D6 -1.77026 0.00025 -0.00229 -0.00100 -0.00330 -1.77356 D7 -0.18682 0.00036 0.01645 0.00602 0.02246 -0.16436 D8 -2.47060 0.00085 0.01598 0.00418 0.02016 -2.45044 D9 1.89591 -0.00070 0.01211 0.00595 0.01807 1.91398 D10 -3.02500 0.00002 -0.00634 0.00947 0.00313 -3.02188 D11 0.10316 -0.00025 -0.01746 0.01400 -0.00345 0.09971 D12 2.89297 0.00028 0.01107 0.03491 0.04598 2.93895 D13 0.09861 0.00035 0.00086 0.01984 0.02066 0.11927 D14 -0.23633 0.00050 0.02126 0.03074 0.05203 -0.18430 D15 -3.03069 0.00057 0.01105 0.01566 0.02671 -3.00398 D16 0.27600 -0.00003 -0.00219 0.00357 0.00116 0.27717 D17 2.70056 0.00042 0.03004 0.00669 0.03692 2.73747 D18 -2.87879 -0.00030 -0.01310 0.00801 -0.00528 -2.88407 D19 -0.45423 0.00015 0.01913 0.01114 0.03047 -0.42376 D20 -1.14259 -0.00003 0.01480 0.02800 0.04282 -1.09977 D21 1.01465 0.00037 0.01335 0.02591 0.03937 1.05403 D22 3.04151 -0.00014 0.01649 0.02777 0.04432 3.08583 D23 1.65451 -0.00006 0.02484 0.04293 0.06765 1.72216 D24 -2.47143 0.00034 0.02339 0.04083 0.06420 -2.40723 D25 -0.44458 -0.00017 0.02653 0.04269 0.06915 -0.37542 D26 1.44089 -0.00013 0.01144 0.00681 0.01828 1.45916 D27 -0.65458 -0.00007 0.01111 0.00751 0.01865 -0.63593 D28 -2.73720 -0.00010 0.01138 0.00716 0.01857 -2.71863 D29 -1.36495 0.00013 0.00310 -0.00699 -0.00392 -1.36887 D30 2.82277 0.00019 0.00277 -0.00629 -0.00355 2.81922 D31 0.74015 0.00016 0.00304 -0.00664 -0.00362 0.73653 D32 2.75050 -0.00037 -0.06676 -0.08010 -0.14687 2.60363 D33 -0.43190 -0.00030 -0.06669 -0.08126 -0.14796 -0.57987 D34 0.53659 -0.00013 -0.05891 -0.07849 -0.13735 0.39924 D35 -2.64582 -0.00006 -0.05884 -0.07965 -0.13844 -2.78426 D36 -1.42254 -0.00022 -0.07068 -0.08104 -0.15176 -1.57431 D37 1.67824 -0.00015 -0.07061 -0.08221 -0.15285 1.52538 D38 -3.14026 -0.00011 -0.00501 -0.00097 -0.00598 3.13695 D39 -0.03983 -0.00005 -0.00481 -0.00214 -0.00696 -0.04679 Item Value Threshold Converged? Maximum Force 0.006286 0.002500 NO RMS Force 0.000928 0.001667 YES Maximum Displacement 0.353258 0.010000 NO RMS Displacement 0.069573 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.487616 0.000000 3 N 2.711060 1.625175 0.000000 4 C 3.633640 2.649803 1.304813 0.000000 5 N 4.777256 3.872113 2.303353 1.374270 0.000000 6 C 5.888727 5.084733 3.626903 2.453048 1.448918 7 C 5.954626 5.489609 4.254043 3.124644 2.527215 8 O 6.794743 6.370414 5.262149 4.068764 3.606756 9 O 2.580581 1.657244 2.619833 3.040235 4.398592 10 O 2.589348 1.629599 2.527066 3.713735 4.728163 11 N 3.988417 3.121420 2.374463 1.373310 2.337084 12 C 5.090523 4.295503 2.709713 2.442778 1.463711 13 O 5.383585 5.196974 4.055438 3.238851 2.766809 14 H 6.341224 5.403668 4.061110 2.799567 2.124733 15 H 6.731537 5.922430 4.368811 3.335936 2.068306 16 H 2.531535 2.156879 3.402360 3.848823 5.222718 17 H 2.538937 2.138084 3.281227 4.518099 5.538029 18 H 3.618366 2.739161 2.546478 2.009726 3.213775 19 H 4.995152 4.094526 3.239489 2.066603 2.547327 20 H 4.996205 4.512396 3.073243 2.932828 2.125957 21 H 4.720431 3.820174 2.358823 2.580921 2.088773 22 H 6.174303 5.313915 3.710568 3.305591 2.088592 23 H 5.769260 5.777695 4.813056 4.032894 3.709363 6 7 8 9 10 6 C 0.000000 7 C 1.532205 0.000000 8 O 2.422502 1.209168 0.000000 9 O 5.341773 5.724549 6.365793 0.000000 10 O 6.083856 6.760617 7.713378 2.590299 0.000000 11 N 2.736117 3.063077 3.649630 2.803813 4.387746 12 C 2.497265 3.461527 4.634787 5.235212 4.835474 13 O 2.387469 1.345487 2.259009 5.748680 6.504695 14 H 1.095399 2.126449 2.554971 5.339907 6.367912 15 H 1.094910 2.130047 2.915426 6.312189 6.777324 16 H 6.105707 6.310417 6.875272 0.972534 3.071651 17 H 6.900088 7.469581 8.427543 3.140857 0.971175 18 H 3.742969 4.026833 4.522532 1.961936 3.999461 19 H 2.445598 2.830490 3.179775 3.616659 5.261801 20 H 2.938906 3.443432 4.644324 5.624774 5.189142 21 H 3.381638 4.402832 5.569589 4.897437 4.036149 22 H 2.639661 3.768573 4.851221 6.155309 5.734243 23 H 3.223752 1.877554 2.310823 6.256836 7.183129 11 12 13 14 15 11 N 0.000000 12 C 3.678039 0.000000 13 O 3.479700 3.296730 0.000000 14 H 2.675382 3.342053 3.262661 0.000000 15 H 3.802432 2.525287 2.845395 1.747222 0.000000 16 H 3.482815 6.053528 6.251328 6.115934 7.110233 17 H 5.165097 5.550503 7.086746 7.242757 7.592105 18 H 1.015919 4.446821 4.352445 3.599197 4.798341 19 H 1.009498 4.003325 3.618995 2.022932 3.490863 20 H 4.113973 1.096454 2.871284 3.950875 2.945152 21 H 3.933295 1.088264 4.195685 4.070401 3.508032 22 H 4.415107 1.094093 3.807935 3.395769 2.220830 23 H 4.064955 4.254575 0.975512 3.972812 3.665283 16 17 18 19 20 16 H 0.000000 17 H 3.362171 0.000000 18 H 2.577283 4.727380 0.000000 19 H 4.284524 6.085251 1.707355 0.000000 20 H 6.335881 5.769302 4.882472 4.529925 0.000000 21 H 5.734252 4.737205 4.507916 4.406004 1.775858 22 H 7.015206 6.480951 5.244506 4.532615 1.787958 23 H 6.643077 7.701911 4.853210 4.176345 3.740711 21 22 23 21 H 0.000000 22 H 1.783064 0.000000 23 H 5.130788 4.756214 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.693456 -0.643341 1.594580 2 15 0 -2.368619 -0.133442 0.235357 3 7 0 -0.975157 0.650686 -0.055507 4 6 0 0.156698 0.180642 -0.503280 5 7 0 1.247981 1.015326 -0.535227 6 6 0 2.574514 0.487256 -0.781836 7 6 0 3.108940 -0.495771 0.264921 8 8 0 3.870615 -1.399765 0.010496 9 8 0 -2.434098 -1.367687 -0.868641 10 8 0 -3.473809 0.936346 -0.302881 11 7 0 0.356972 -1.108409 -0.932487 12 6 0 1.137428 2.342860 0.071306 13 8 0 2.671086 -0.200416 1.502413 14 1 0 2.653761 -0.010004 -1.754641 15 1 0 3.272296 1.330166 -0.819685 16 1 0 -2.953456 -2.086341 -0.469111 17 1 0 -4.223825 0.926476 0.314015 18 1 0 -0.503790 -1.615480 -1.117040 19 1 0 1.113293 -1.308206 -1.570567 20 1 0 1.314950 2.306144 1.152670 21 1 0 0.136174 2.730699 -0.105865 22 1 0 1.874282 3.002933 -0.396014 23 1 0 3.048836 -0.868991 2.104024 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4041809 0.3679583 0.3445000 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1006.5100092645 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.25888118 A.U. after 13 cycles Convg = 0.4763D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003459990 RMS 0.000614394 Step number 28 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.41D+00 RLast= 3.99D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00068 0.00225 0.00392 0.00886 0.01295 Eigenvalues --- 0.01886 0.02212 0.02836 0.03254 0.03685 Eigenvalues --- 0.03960 0.04596 0.04918 0.05360 0.05486 Eigenvalues --- 0.06955 0.07750 0.08034 0.10716 0.13169 Eigenvalues --- 0.13948 0.14480 0.15574 0.15840 0.15911 Eigenvalues --- 0.16070 0.16079 0.16275 0.16350 0.16496 Eigenvalues --- 0.17446 0.20124 0.22005 0.22535 0.24145 Eigenvalues --- 0.24258 0.24625 0.25350 0.27799 0.33743 Eigenvalues --- 0.34151 0.34514 0.34556 0.34930 0.37319 Eigenvalues --- 0.40247 0.41594 0.42580 0.47533 0.49034 Eigenvalues --- 0.57717 0.60473 0.61750 0.63529 0.64914 Eigenvalues --- 0.75677 0.76805 0.77910 0.84729 0.94853 Eigenvalues --- 0.95210 1.02088 1.025971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.869 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.75992 -0.75992 Cosine: 0.869 > 0.500 Length: 1.209 GDIIS step was calculated using 2 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.06972929 RMS(Int)= 0.00198255 Iteration 2 RMS(Cart)= 0.00246827 RMS(Int)= 0.00013527 Iteration 3 RMS(Cart)= 0.00000379 RMS(Int)= 0.00013525 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013525 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81119 -0.00003 0.00133 -0.00038 0.00095 2.81213 R2 3.07114 0.00097 -0.00499 -0.00038 -0.00537 3.06577 R3 3.13174 0.00229 0.00203 0.00167 0.00370 3.13544 R4 3.07950 -0.00245 0.00114 -0.00189 -0.00075 3.07875 R5 2.46574 -0.00038 0.00136 -0.00204 -0.00068 2.46506 R6 2.59699 0.00083 -0.00297 0.00238 -0.00058 2.59641 R7 2.59518 0.00103 -0.00035 -0.00035 -0.00070 2.59448 R8 2.73806 0.00023 0.00216 0.00113 0.00329 2.74135 R9 2.76601 0.00002 0.00121 -0.00079 0.00042 2.76644 R10 2.89545 -0.00003 0.00028 0.00009 0.00036 2.89581 R11 2.07000 0.00023 0.00025 0.00037 0.00061 2.07061 R12 2.06908 -0.00019 -0.00005 -0.00076 -0.00081 2.06827 R13 2.28500 0.00010 0.00022 0.00012 0.00034 2.28533 R14 2.54260 0.00153 -0.00241 0.00177 -0.00064 2.54197 R15 1.83782 0.00004 0.00082 -0.00015 0.00067 1.83849 R16 1.83526 0.00015 0.00088 0.00018 0.00106 1.83632 R17 1.91981 0.00027 0.00018 0.00005 0.00023 1.92004 R18 1.90768 0.00036 -0.00060 0.00006 -0.00054 1.90714 R19 2.07200 0.00013 0.00027 0.00022 0.00049 2.07249 R20 2.05652 0.00007 -0.00033 0.00028 -0.00005 2.05647 R21 2.06754 -0.00011 -0.00013 -0.00012 -0.00025 2.06729 R22 1.84345 0.00049 0.00064 0.00084 0.00148 1.84493 A1 2.11313 -0.00036 0.00115 -0.00593 -0.00478 2.10834 A2 1.92279 -0.00009 -0.00181 0.00303 0.00122 1.92401 A3 1.95919 0.00007 -0.00102 0.00017 -0.00085 1.95834 A4 1.84833 0.00082 0.00136 0.00280 0.00417 1.85250 A5 1.77792 -0.00004 0.00132 0.00391 0.00523 1.78315 A6 1.81532 -0.00039 -0.00106 -0.00387 -0.00494 1.81038 A7 2.25412 0.00346 0.00761 0.01321 0.02082 2.27494 A8 2.06918 -0.00090 0.00123 -0.00090 0.00031 2.06949 A9 2.17961 0.00134 -0.00156 -0.00006 -0.00163 2.17798 A10 2.03424 -0.00044 0.00026 0.00090 0.00115 2.03539 A11 2.10552 0.00032 -0.00403 0.00470 0.00046 2.10598 A12 2.07288 -0.00007 0.00403 0.00122 0.00509 2.07796 A13 2.06035 -0.00027 0.00538 -0.00341 0.00180 2.06214 A14 2.02293 0.00062 -0.00578 0.00011 -0.00569 2.01724 A15 1.96366 -0.00026 -0.00524 -0.00138 -0.00661 1.95705 A16 1.88470 -0.00019 -0.00180 -0.00044 -0.00223 1.88247 A17 1.86527 0.00002 0.00482 0.00062 0.00538 1.87065 A18 1.87051 -0.00021 0.00313 -0.00064 0.00245 1.87296 A19 1.84696 -0.00004 0.00643 0.00195 0.00834 1.85530 A20 2.15990 -0.00034 0.00434 0.00004 0.00437 2.16427 A21 1.95411 0.00051 -0.00539 0.00177 -0.00364 1.95047 A22 2.16836 -0.00017 0.00102 -0.00139 -0.00039 2.16797 A23 1.87315 0.00081 -0.00188 0.00434 0.00246 1.87561 A24 1.88313 0.00033 -0.00050 0.00193 0.00143 1.88456 A25 1.98419 -0.00001 0.00376 0.00258 0.00570 1.98988 A26 2.08585 0.00005 0.00894 0.00713 0.01544 2.10129 A27 2.00553 0.00017 0.00565 0.00795 0.01282 2.01835 A28 1.94559 -0.00001 -0.00063 -0.00045 -0.00109 1.94450 A29 1.90208 -0.00008 -0.00118 -0.00096 -0.00214 1.89994 A30 1.89580 0.00001 -0.00020 0.00027 0.00006 1.89587 A31 1.89806 0.00000 0.00071 0.00019 0.00090 1.89896 A32 1.90966 0.00000 0.00061 -0.00028 0.00033 1.90999 A33 1.91250 0.00007 0.00072 0.00126 0.00198 1.91447 A34 1.86581 -0.00002 0.00020 0.00065 0.00085 1.86666 D1 1.65161 0.00034 0.01093 0.06058 0.07152 1.72313 D2 -0.55051 -0.00002 0.01127 0.05834 0.06962 -0.48089 D3 -2.44397 0.00015 0.01151 0.06021 0.07171 -2.37226 D4 0.32946 0.00001 -0.00524 -0.00290 -0.00814 0.32132 D5 2.64306 0.00010 -0.00403 -0.00622 -0.01025 2.63282 D6 -1.77356 0.00020 -0.00251 -0.00241 -0.00493 -1.77849 D7 -0.16436 0.00005 0.01707 0.02117 0.03823 -0.12613 D8 -2.45044 0.00048 0.01532 0.02567 0.04098 -2.40946 D9 1.91398 -0.00026 0.01373 0.02253 0.03627 1.95025 D10 -3.02188 0.00003 0.00238 -0.01525 -0.01288 -3.03475 D11 0.09971 -0.00002 -0.00262 -0.01883 -0.02145 0.07827 D12 2.93895 0.00015 0.03494 0.00315 0.03807 2.97703 D13 0.11927 0.00026 0.01570 -0.00503 0.01069 0.12996 D14 -0.18430 0.00017 0.03954 0.00645 0.04598 -0.13832 D15 -3.00398 0.00028 0.02030 -0.00173 0.01859 -2.98539 D16 0.27717 -0.00013 0.00088 -0.01477 -0.01409 0.26308 D17 2.73747 0.00024 0.02805 0.01326 0.04151 2.77899 D18 -2.88407 -0.00018 -0.00401 -0.01831 -0.02252 -2.90658 D19 -0.42376 0.00019 0.02316 0.00972 0.03308 -0.39067 D20 -1.09977 -0.00010 0.03254 -0.03173 0.00083 -1.09894 D21 1.05403 0.00022 0.02992 -0.03197 -0.00199 1.05204 D22 3.08583 -0.00010 0.03368 -0.03065 0.00306 3.08889 D23 1.72216 -0.00017 0.05141 -0.02279 0.02857 1.75073 D24 -2.40723 0.00015 0.04879 -0.02303 0.02576 -2.38147 D25 -0.37542 -0.00017 0.05255 -0.02170 0.03080 -0.34463 D26 1.45916 0.00003 0.01389 0.01518 0.02913 1.48830 D27 -0.63593 0.00009 0.01417 0.01585 0.03009 -0.60584 D28 -2.71863 0.00004 0.01411 0.01474 0.02891 -2.68972 D29 -1.36887 0.00003 -0.00298 0.00574 0.00270 -1.36617 D30 2.81922 0.00008 -0.00270 0.00641 0.00365 2.82288 D31 0.73653 0.00004 -0.00275 0.00529 0.00248 0.73900 D32 2.60363 -0.00014 -0.11161 0.00374 -0.10789 2.49574 D33 -0.57987 -0.00001 -0.11244 0.01437 -0.09807 -0.67794 D34 0.39924 -0.00028 -0.10437 0.00498 -0.09936 0.29988 D35 -2.78426 -0.00014 -0.10520 0.01562 -0.08954 -2.87380 D36 -1.57431 -0.00014 -0.11533 0.00276 -0.11260 -1.68691 D37 1.52538 -0.00000 -0.11616 0.01340 -0.10279 1.42260 D38 3.13695 -0.00012 -0.00454 -0.00825 -0.01278 3.12417 D39 -0.04679 0.00002 -0.00529 0.00249 -0.00281 -0.04959 Item Value Threshold Converged? Maximum Force 0.003460 0.002500 NO RMS Force 0.000614 0.001667 YES Maximum Displacement 0.223510 0.010000 NO RMS Displacement 0.070199 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.488117 0.000000 3 N 2.705323 1.622335 0.000000 4 C 3.665109 2.659629 1.304453 0.000000 5 N 4.795010 3.875961 2.302991 1.373961 0.000000 6 C 5.943762 5.100402 3.631073 2.454628 1.450661 7 C 6.045861 5.519980 4.264955 3.120134 2.524331 8 O 6.833581 6.332784 5.217113 4.009961 3.584684 9 O 2.583725 1.659204 2.623265 3.048358 4.409898 10 O 2.588680 1.629204 2.529903 3.700936 4.713853 11 N 4.053530 3.141310 2.372807 1.372941 2.337337 12 C 5.077784 4.296234 2.716759 2.446375 1.463935 13 O 5.572649 5.329571 4.151377 3.307170 2.790617 14 H 6.396312 5.407098 4.050664 2.795066 2.121938 15 H 6.766260 5.929861 4.369180 3.335589 2.067862 16 H 2.536285 2.160643 3.403886 3.864764 5.238379 17 H 2.536426 2.139120 3.272228 4.506908 5.515637 18 H 3.684061 2.762098 2.548163 2.013108 3.218265 19 H 5.060118 4.120569 3.248809 2.074990 2.556377 20 H 5.015456 4.545567 3.106951 2.948228 2.125591 21 H 4.655892 3.793633 2.348209 2.575841 2.087400 22 H 6.155109 5.302074 3.706317 3.303171 2.088734 23 H 5.952838 5.890373 4.885162 4.074251 3.721024 6 7 8 9 10 6 C 0.000000 7 C 1.532398 0.000000 8 O 2.425601 1.209347 0.000000 9 O 5.349032 5.707942 6.257588 0.000000 10 O 6.064599 6.768818 7.649244 2.586539 0.000000 11 N 2.734388 3.031683 3.539265 2.808974 4.368860 12 C 2.500296 3.474458 4.648144 5.251639 4.843650 13 O 2.384444 1.345150 2.258633 5.827849 6.631726 14 H 1.095722 2.130909 2.551180 5.345873 6.311023 15 H 1.094482 2.131745 2.960221 6.322013 6.755574 16 H 6.127389 6.311668 6.786038 0.972888 3.071986 17 H 6.884320 7.493351 8.386489 3.154610 0.971737 18 H 3.741581 3.992545 4.395283 1.968948 3.983428 19 H 2.432448 2.749114 3.010264 3.637803 5.249596 20 H 2.940041 3.460662 4.668576 5.649989 5.251647 21 H 3.383610 4.408243 5.563792 4.909513 4.030583 22 H 2.643736 3.790015 4.892076 6.166294 5.713710 23 H 3.222695 1.878398 2.311273 6.299565 7.297222 11 12 13 14 15 11 N 0.000000 12 C 3.679406 0.000000 13 O 3.527223 3.314168 0.000000 14 H 2.684187 3.334502 3.274646 0.000000 15 H 3.802480 2.521030 2.796585 1.752629 0.000000 16 H 3.509368 6.064472 6.345807 6.144628 7.129905 17 H 5.164227 5.532203 7.228826 7.195796 7.565236 18 H 1.016043 4.454341 4.406463 3.604982 4.800283 19 H 1.009214 4.013708 3.603809 2.037487 3.489033 20 H 4.117434 1.096715 2.886838 3.946881 2.927704 21 H 3.931238 1.088236 4.220317 4.060934 3.508936 22 H 4.414862 1.093961 3.810479 3.382837 2.223978 23 H 4.079524 4.271522 0.976295 3.984875 3.635045 16 17 18 19 20 16 H 0.000000 17 H 3.384581 0.000000 18 H 2.609334 4.735060 0.000000 19 H 4.323393 6.088976 1.714168 0.000000 20 H 6.354464 5.808901 4.892977 4.526079 0.000000 21 H 5.732915 4.689649 4.513379 4.425431 1.776620 22 H 7.023321 6.433346 5.248869 4.545459 1.788272 23 H 6.702747 7.839473 4.870235 4.124799 3.760111 21 22 23 21 H 0.000000 22 H 1.784175 0.000000 23 H 5.148381 4.769749 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.765010 -0.506879 1.621684 2 15 0 -2.385177 -0.121230 0.235505 3 7 0 -0.980445 0.634203 -0.061180 4 6 0 0.159734 0.161738 -0.483512 5 7 0 1.243008 1.005469 -0.532547 6 6 0 2.572208 0.488279 -0.797420 7 6 0 3.122581 -0.488174 0.247507 8 8 0 3.800680 -1.453229 -0.019641 9 8 0 -2.413198 -1.449842 -0.757955 10 8 0 -3.468546 0.890227 -0.440935 11 7 0 0.376844 -1.140632 -0.859891 12 6 0 1.125543 2.347463 0.040478 13 8 0 2.792697 -0.118277 1.498020 14 1 0 2.634610 -0.010513 -1.771032 15 1 0 3.260145 1.338308 -0.843078 16 1 0 -2.944626 -2.134151 -0.315444 17 1 0 -4.228779 0.961031 0.160152 18 1 0 -0.474206 -1.672826 -1.017460 19 1 0 1.156269 -1.376737 -1.455930 20 1 0 1.331670 2.342320 1.117635 21 1 0 0.112820 2.711525 -0.121102 22 1 0 1.838860 3.006219 -0.463477 23 1 0 3.161670 -0.791838 2.100786 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4031690 0.3660613 0.3415588 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1005.1415621318 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.25900293 A.U. after 13 cycles Convg = 0.4801D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001991490 RMS 0.000417260 Step number 29 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 3.11D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00053 0.00248 0.00398 0.00852 0.01257 Eigenvalues --- 0.01846 0.02177 0.02837 0.03273 0.03678 Eigenvalues --- 0.03984 0.04642 0.04883 0.05382 0.05524 Eigenvalues --- 0.06942 0.07764 0.08043 0.10797 0.13208 Eigenvalues --- 0.14025 0.14493 0.15511 0.15870 0.15939 Eigenvalues --- 0.16042 0.16071 0.16313 0.16369 0.16503 Eigenvalues --- 0.17403 0.20001 0.21991 0.22603 0.24180 Eigenvalues --- 0.24451 0.24969 0.25314 0.27749 0.33755 Eigenvalues --- 0.34153 0.34518 0.34556 0.34931 0.37334 Eigenvalues --- 0.40286 0.42120 0.42522 0.47878 0.49353 Eigenvalues --- 0.57288 0.59405 0.61544 0.63090 0.64763 Eigenvalues --- 0.75711 0.76756 0.77906 0.84694 0.90626 Eigenvalues --- 0.95117 1.01786 1.064011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.459 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.23635 -0.03476 -0.65643 0.47613 0.57127 DIIS coeff's: -0.64203 0.04622 0.00325 Cosine: 0.601 > 0.500 Length: 1.875 GDIIS step was calculated using 8 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.03429135 RMS(Int)= 0.00056212 Iteration 2 RMS(Cart)= 0.00069539 RMS(Int)= 0.00006595 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00006595 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81213 -0.00082 -0.00017 -0.00064 -0.00081 2.81132 R2 3.06577 0.00111 0.00134 0.00061 0.00195 3.06772 R3 3.13544 0.00092 -0.00043 0.00042 -0.00001 3.13543 R4 3.07875 -0.00188 -0.00102 -0.00222 -0.00324 3.07551 R5 2.46506 -0.00104 -0.00094 -0.00088 -0.00183 2.46323 R6 2.59641 0.00098 0.00106 0.00123 0.00228 2.59869 R7 2.59448 -0.00009 0.00084 -0.00206 -0.00122 2.59326 R8 2.74135 -0.00050 0.00071 -0.00220 -0.00149 2.73986 R9 2.76644 -0.00028 0.00030 -0.00128 -0.00098 2.76546 R10 2.89581 -0.00028 -0.00105 -0.00013 -0.00118 2.89463 R11 2.07061 -0.00004 0.00060 -0.00035 0.00025 2.07086 R12 2.06827 -0.00003 -0.00023 0.00024 0.00001 2.06828 R13 2.28533 0.00010 -0.00008 0.00028 0.00020 2.28554 R14 2.54197 0.00199 0.00142 0.00168 0.00310 2.54506 R15 1.83849 -0.00047 -0.00006 -0.00073 -0.00079 1.83770 R16 1.83632 -0.00044 0.00004 -0.00060 -0.00056 1.83576 R17 1.92004 -0.00003 0.00014 -0.00056 -0.00042 1.91962 R18 1.90714 0.00014 0.00024 -0.00049 -0.00026 1.90688 R19 2.07249 -0.00000 0.00010 0.00012 0.00022 2.07271 R20 2.05647 0.00004 0.00035 -0.00024 0.00010 2.05657 R21 2.06729 -0.00001 -0.00023 0.00008 -0.00015 2.06714 R22 1.84493 -0.00019 0.00040 -0.00042 -0.00002 1.84491 A1 2.10834 -0.00017 -0.00190 -0.00022 -0.00212 2.10623 A2 1.92401 0.00037 0.00068 0.00215 0.00284 1.92685 A3 1.95834 -0.00009 0.00058 -0.00012 0.00046 1.95880 A4 1.85250 -0.00048 0.00007 -0.00209 -0.00202 1.85048 A5 1.78315 0.00033 0.00141 -0.00035 0.00106 1.78421 A6 1.81038 0.00005 -0.00075 0.00052 -0.00022 1.81016 A7 2.27494 -0.00001 0.00348 -0.00016 0.00332 2.27826 A8 2.06949 -0.00032 -0.00053 -0.00051 -0.00101 2.06848 A9 2.17798 0.00006 0.00078 -0.00036 0.00043 2.17841 A10 2.03539 0.00026 -0.00027 0.00090 0.00065 2.03604 A11 2.10598 0.00052 -0.00026 0.00185 0.00134 2.10733 A12 2.07796 -0.00034 0.00073 0.00003 0.00053 2.07849 A13 2.06214 -0.00019 0.00185 -0.00085 0.00081 2.06295 A14 2.01724 0.00046 -0.00105 0.00369 0.00264 2.01988 A15 1.95705 0.00027 0.00091 0.00113 0.00203 1.95908 A16 1.88247 -0.00021 -0.00023 -0.00252 -0.00277 1.87969 A17 1.87065 -0.00035 0.00004 0.00001 0.00011 1.87076 A18 1.87296 -0.00002 0.00011 0.00023 0.00034 1.87329 A19 1.85530 -0.00020 0.00024 -0.00315 -0.00288 1.85242 A20 2.16427 -0.00044 0.00049 -0.00113 -0.00066 2.16361 A21 1.95047 0.00061 -0.00078 0.00256 0.00176 1.95223 A22 2.16797 -0.00017 0.00037 -0.00151 -0.00115 2.16682 A23 1.87561 0.00044 0.00339 0.00223 0.00562 1.88123 A24 1.88456 0.00004 0.00149 0.00051 0.00200 1.88656 A25 1.98988 0.00013 0.00172 0.00273 0.00421 1.99409 A26 2.10129 -0.00011 0.00297 0.00348 0.00622 2.10751 A27 2.01835 0.00009 0.00295 0.00415 0.00682 2.02517 A28 1.94450 -0.00001 -0.00099 0.00125 0.00027 1.94477 A29 1.89994 0.00002 -0.00005 -0.00073 -0.00079 1.89915 A30 1.89587 0.00024 0.00106 0.00045 0.00152 1.89738 A31 1.89896 -0.00001 -0.00027 0.00056 0.00029 1.89926 A32 1.90999 -0.00013 -0.00011 -0.00109 -0.00120 1.90879 A33 1.91447 -0.00011 0.00037 -0.00047 -0.00010 1.91437 A34 1.86666 -0.00009 -0.00034 -0.00062 -0.00097 1.86569 D1 1.72313 0.00000 0.00333 0.00301 0.00635 1.72947 D2 -0.48089 0.00007 0.00380 0.00214 0.00594 -0.47495 D3 -2.37226 0.00005 0.00406 0.00239 0.00644 -2.36581 D4 0.32132 0.00020 0.00169 0.00528 0.00697 0.32829 D5 2.63282 -0.00011 -0.00021 0.00497 0.00476 2.63758 D6 -1.77849 0.00010 0.00107 0.00406 0.00514 -1.77335 D7 -0.12613 -0.00015 0.00117 -0.00489 -0.00372 -0.12984 D8 -2.40946 -0.00012 0.00217 -0.00429 -0.00212 -2.41158 D9 1.95025 0.00027 0.00185 -0.00208 -0.00023 1.95002 D10 -3.03475 -0.00019 -0.00153 0.00032 -0.00121 -3.03597 D11 0.07827 0.00007 0.00099 0.00149 0.00248 0.08074 D12 2.97703 0.00019 0.01436 0.01106 0.02536 3.00239 D13 0.12996 0.00025 0.00736 0.00722 0.01466 0.14462 D14 -0.13832 -0.00004 0.01206 0.01000 0.02198 -0.11634 D15 -2.98539 0.00002 0.00506 0.00616 0.01128 -2.97411 D16 0.26308 -0.00017 -0.00445 -0.00130 -0.00581 0.25726 D17 2.77899 0.00003 0.00819 0.01669 0.02496 2.80395 D18 -2.90658 0.00008 -0.00197 -0.00017 -0.00221 -2.90880 D19 -0.39067 0.00027 0.01068 0.01783 0.02856 -0.36211 D20 -1.09894 -0.00001 0.00306 -0.00235 0.00072 -1.09822 D21 1.05204 0.00010 0.00321 0.00156 0.00471 1.05675 D22 3.08889 -0.00012 0.00384 -0.00318 0.00063 3.08952 D23 1.75073 -0.00010 0.00962 0.00160 0.01128 1.76201 D24 -2.38147 0.00001 0.00976 0.00551 0.01526 -2.36621 D25 -0.34463 -0.00021 0.01039 0.00077 0.01119 -0.33344 D26 1.48830 0.00010 0.00593 0.00990 0.01588 1.50418 D27 -0.60584 0.00010 0.00692 0.00890 0.01586 -0.58998 D28 -2.68972 0.00009 0.00588 0.00963 0.01556 -2.67416 D29 -1.36617 0.00004 -0.00030 0.00570 0.00536 -1.36081 D30 2.82288 0.00004 0.00069 0.00470 0.00534 2.82822 D31 0.73900 0.00003 -0.00035 0.00543 0.00504 0.74404 D32 2.49574 0.00012 -0.03085 -0.02726 -0.05809 2.43765 D33 -0.67794 0.00001 -0.02955 -0.03021 -0.05976 -0.73769 D34 0.29988 -0.00029 -0.03132 -0.03145 -0.06281 0.23708 D35 -2.87380 -0.00039 -0.03003 -0.03440 -0.06447 -2.93827 D36 -1.68691 0.00013 -0.03178 -0.02795 -0.05970 -1.74661 D37 1.42260 0.00002 -0.03049 -0.03090 -0.06137 1.36123 D38 3.12417 0.00013 -0.00200 0.00265 0.00063 3.12480 D39 -0.04959 0.00002 -0.00074 -0.00030 -0.00102 -0.05062 Item Value Threshold Converged? Maximum Force 0.001991 0.002500 YES RMS Force 0.000417 0.001667 YES Maximum Displacement 0.134178 0.010000 NO RMS Displacement 0.034385 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.487689 0.000000 3 N 2.704242 1.623367 0.000000 4 C 3.667297 2.661740 1.303485 0.000000 5 N 4.795838 3.877851 2.302527 1.375170 0.000000 6 C 5.956545 5.105826 3.631992 2.455916 1.449871 7 C 6.080290 5.539469 4.278055 3.123509 2.525229 8 O 6.835805 6.313781 5.197888 3.981683 3.571798 9 O 2.585919 1.659198 2.622091 3.048114 4.411006 10 O 2.587278 1.627489 2.530447 3.699519 4.712367 11 N 4.061972 3.145252 2.371647 1.372293 2.338285 12 C 5.070077 4.296677 2.717819 2.447331 1.463417 13 O 5.677426 5.419727 4.226658 3.362552 2.818022 14 H 6.412811 5.412359 4.049457 2.799967 2.122753 15 H 6.771649 5.930952 4.366620 3.335187 2.065154 16 H 2.545991 2.164346 3.406369 3.868396 5.243167 17 H 2.537196 2.138772 3.274083 4.507308 5.515478 18 H 3.696098 2.769709 2.550643 2.015020 3.220975 19 H 5.067622 4.129101 3.252424 2.077863 2.558362 20 H 5.027253 4.564968 3.125854 2.955949 2.125414 21 H 4.625633 3.779900 2.337446 2.571558 2.086421 22 H 6.143343 5.295136 3.700100 3.302326 2.089328 23 H 6.062479 5.977686 4.953725 4.118276 3.741352 6 7 8 9 10 6 C 0.000000 7 C 1.531773 0.000000 8 O 2.424706 1.209454 0.000000 9 O 5.349335 5.710032 6.211176 0.000000 10 O 6.059779 6.779714 7.620546 2.584967 0.000000 11 N 2.735799 3.022975 3.487343 2.809221 4.366238 12 C 2.499778 3.481336 4.651756 5.253315 4.847976 13 O 2.386640 1.346790 2.259510 5.898896 6.715255 14 H 1.095853 2.130543 2.543251 5.350446 6.298038 15 H 1.094485 2.131457 2.980476 6.321275 6.747700 16 H 6.134501 6.323273 6.748716 0.972469 3.071125 17 H 6.883720 7.512639 8.367547 3.153894 0.971440 18 H 3.741989 3.983949 4.336445 1.972241 3.984652 19 H 2.424427 2.704603 2.917726 3.646542 5.256262 20 H 2.937653 3.469186 4.678432 5.662692 5.279739 21 H 3.383158 4.411983 5.557795 4.905231 4.027855 22 H 2.646770 3.802055 4.910484 6.162977 5.703780 23 H 3.223785 1.879165 2.310953 6.362815 7.379070 11 12 13 14 15 11 N 0.000000 12 C 3.678978 0.000000 13 O 3.570095 3.334946 0.000000 14 H 2.699056 3.330926 3.282833 0.000000 15 H 3.804274 2.516021 2.770626 1.750842 0.000000 16 H 3.514511 6.067972 6.428237 6.157259 7.135015 17 H 5.164530 5.535575 7.322905 7.187243 7.560200 18 H 1.015821 4.457162 4.457085 3.615644 4.801508 19 H 1.009078 4.015223 3.600146 2.055528 3.486763 20 H 4.118256 1.096830 2.905395 3.943691 2.915473 21 H 3.928097 1.088290 4.247067 4.058634 3.506933 22 H 4.416015 1.093884 3.820020 3.377159 2.225314 23 H 4.109093 4.291657 0.976282 3.990484 3.616076 16 17 18 19 20 16 H 0.000000 17 H 3.385179 0.000000 18 H 2.616036 4.738924 0.000000 19 H 4.333229 6.096631 1.717531 0.000000 20 H 6.370269 5.838801 4.899361 4.518096 0.000000 21 H 5.727055 4.681387 4.513795 4.432509 1.776945 22 H 7.022525 6.422411 5.250993 4.552023 1.787547 23 H 6.779925 7.935274 4.908022 4.103337 3.781504 21 22 23 21 H 0.000000 22 H 1.784093 0.000000 23 H 5.172332 4.783235 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.786346 -0.457060 1.630723 2 15 0 -2.395356 -0.115900 0.236466 3 7 0 -0.986881 0.631003 -0.069562 4 6 0 0.156668 0.151279 -0.471100 5 7 0 1.238296 0.998189 -0.533664 6 6 0 2.566616 0.484971 -0.806242 7 6 0 3.131835 -0.484508 0.236336 8 8 0 3.763463 -1.478802 -0.037897 9 8 0 -2.410464 -1.473627 -0.717101 10 8 0 -3.472070 0.871421 -0.480893 11 7 0 0.379228 -1.158144 -0.816160 12 6 0 1.118485 2.347362 0.020382 13 8 0 2.876461 -0.073781 1.493290 14 1 0 2.626535 -0.015118 -1.779491 15 1 0 3.248672 1.339215 -0.860701 16 1 0 -2.948190 -2.147091 -0.266556 17 1 0 -4.239590 0.959580 0.108036 18 1 0 -0.466987 -1.700116 -0.964759 19 1 0 1.174489 -1.414633 -1.381856 20 1 0 1.342126 2.360921 1.094085 21 1 0 0.099876 2.699552 -0.130529 22 1 0 1.817404 3.005438 -0.504049 23 1 0 3.251530 -0.746410 2.093307 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4042130 0.3644918 0.3395817 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1004.2678341967 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.25904825 A.U. after 12 cycles Convg = 0.3816D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000961544 RMS 0.000230648 Step number 30 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 1.65D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00086 0.00179 0.00358 0.00700 0.01206 Eigenvalues --- 0.01813 0.02170 0.02850 0.03257 0.03650 Eigenvalues --- 0.03961 0.04784 0.04927 0.05378 0.05517 Eigenvalues --- 0.07197 0.07765 0.08043 0.10791 0.13137 Eigenvalues --- 0.14124 0.14570 0.15394 0.15742 0.15890 Eigenvalues --- 0.16045 0.16076 0.16302 0.16365 0.16504 Eigenvalues --- 0.17418 0.19995 0.22084 0.22305 0.24375 Eigenvalues --- 0.24472 0.25171 0.25276 0.27973 0.33777 Eigenvalues --- 0.34164 0.34518 0.34556 0.34952 0.37466 Eigenvalues --- 0.40263 0.41037 0.42583 0.47950 0.48966 Eigenvalues --- 0.56025 0.60632 0.61524 0.64126 0.64913 Eigenvalues --- 0.75533 0.76621 0.77693 0.83082 0.86182 Eigenvalues --- 0.95168 1.01753 1.079021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.440 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.28024 -0.28024 Cosine: 0.978 > 0.500 Length: 1.027 GDIIS step was calculated using 2 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.03873227 RMS(Int)= 0.00044113 Iteration 2 RMS(Cart)= 0.00065856 RMS(Int)= 0.00008507 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00008507 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81132 -0.00044 -0.00023 -0.00071 -0.00094 2.81039 R2 3.06772 0.00020 0.00055 -0.00141 -0.00086 3.06686 R3 3.13543 0.00073 -0.00000 0.00338 0.00337 3.13880 R4 3.07551 -0.00096 -0.00091 -0.00293 -0.00383 3.07167 R5 2.46323 -0.00023 -0.00051 -0.00130 -0.00181 2.46142 R6 2.59869 0.00060 0.00064 0.00303 0.00367 2.60236 R7 2.59326 -0.00045 -0.00034 -0.00304 -0.00338 2.58987 R8 2.73986 -0.00023 -0.00042 -0.00065 -0.00107 2.73879 R9 2.76546 -0.00003 -0.00027 -0.00020 -0.00047 2.76498 R10 2.89463 -0.00037 -0.00033 -0.00076 -0.00109 2.89354 R11 2.07086 0.00000 0.00007 -0.00043 -0.00036 2.07050 R12 2.06828 0.00004 0.00000 -0.00009 -0.00008 2.06819 R13 2.28554 0.00020 0.00006 0.00058 0.00063 2.28617 R14 2.54506 0.00073 0.00087 0.00152 0.00239 2.54745 R15 1.83770 -0.00019 -0.00022 -0.00026 -0.00048 1.83721 R16 1.83576 -0.00021 -0.00016 -0.00002 -0.00017 1.83558 R17 1.91962 -0.00009 -0.00012 -0.00024 -0.00035 1.91927 R18 1.90688 0.00008 -0.00007 -0.00058 -0.00065 1.90623 R19 2.07271 -0.00000 0.00006 0.00030 0.00036 2.07307 R20 2.05657 -0.00005 0.00003 -0.00026 -0.00023 2.05634 R21 2.06714 0.00009 -0.00004 0.00034 0.00030 2.06744 R22 1.84491 -0.00015 -0.00001 0.00041 0.00041 1.84531 A1 2.10623 0.00010 -0.00059 -0.00352 -0.00412 2.10211 A2 1.92685 0.00016 0.00079 0.00214 0.00294 1.92978 A3 1.95880 -0.00012 0.00013 -0.00057 -0.00044 1.95836 A4 1.85048 -0.00041 -0.00056 0.00076 0.00020 1.85068 A5 1.78421 0.00013 0.00030 0.00381 0.00411 1.78832 A6 1.81016 0.00013 -0.00006 -0.00256 -0.00262 1.80753 A7 2.27826 -0.00080 0.00093 0.01104 0.01197 2.29023 A8 2.06848 0.00031 -0.00028 0.00002 -0.00026 2.06822 A9 2.17841 -0.00030 0.00012 -0.00089 -0.00077 2.17764 A10 2.03604 -0.00001 0.00018 0.00093 0.00111 2.03716 A11 2.10733 0.00013 0.00038 0.00336 0.00372 2.11105 A12 2.07849 0.00009 0.00015 0.00194 0.00208 2.08056 A13 2.06295 -0.00022 0.00023 -0.00384 -0.00363 2.05932 A14 2.01988 -0.00032 0.00074 -0.00084 -0.00010 2.01978 A15 1.95908 0.00014 0.00057 -0.00017 0.00040 1.95948 A16 1.87969 0.00017 -0.00078 0.00123 0.00045 1.88015 A17 1.87076 -0.00005 0.00003 -0.00250 -0.00247 1.86829 A18 1.87329 0.00004 0.00009 0.00075 0.00085 1.87414 A19 1.85242 0.00004 -0.00081 0.00184 0.00103 1.85345 A20 2.16361 0.00015 -0.00018 0.00011 -0.00010 2.16351 A21 1.95223 -0.00012 0.00049 0.00074 0.00121 1.95343 A22 2.16682 -0.00002 -0.00032 -0.00046 -0.00081 2.16601 A23 1.88123 -0.00004 0.00157 0.00191 0.00348 1.88471 A24 1.88656 -0.00011 0.00056 0.00095 0.00151 1.88807 A25 1.99409 0.00003 0.00118 0.00514 0.00588 1.99997 A26 2.10751 0.00003 0.00174 0.00868 0.00999 2.11750 A27 2.02517 0.00004 0.00191 0.00929 0.01070 2.03586 A28 1.94477 -0.00005 0.00008 -0.00013 -0.00005 1.94472 A29 1.89915 0.00006 -0.00022 -0.00029 -0.00051 1.89863 A30 1.89738 0.00012 0.00043 0.00127 0.00169 1.89908 A31 1.89926 0.00002 0.00008 0.00039 0.00047 1.89973 A32 1.90879 -0.00006 -0.00034 -0.00133 -0.00167 1.90713 A33 1.91437 -0.00008 -0.00003 0.00010 0.00007 1.91444 A34 1.86569 -0.00006 -0.00027 -0.00102 -0.00129 1.86440 D1 1.72947 0.00001 0.00178 0.04353 0.04531 1.77479 D2 -0.47495 0.00010 0.00167 0.04258 0.04425 -0.43070 D3 -2.36581 0.00004 0.00181 0.04370 0.04550 -2.32031 D4 0.32829 0.00008 0.00195 0.00105 0.00300 0.33129 D5 2.63758 0.00001 0.00133 -0.00136 -0.00003 2.63755 D6 -1.77335 0.00007 0.00144 0.00212 0.00356 -1.76979 D7 -0.12984 0.00001 -0.00104 0.01439 0.01335 -0.11649 D8 -2.41158 -0.00015 -0.00059 0.01641 0.01582 -2.39577 D9 1.95002 0.00021 -0.00007 0.01511 0.01505 1.96507 D10 -3.03597 -0.00005 -0.00034 -0.01476 -0.01509 -3.05106 D11 0.08074 0.00008 0.00069 -0.01135 -0.01066 0.07009 D12 3.00239 0.00009 0.00711 0.01106 0.01818 3.02057 D13 0.14462 0.00013 0.00411 0.00577 0.00987 0.15449 D14 -0.11634 -0.00003 0.00616 0.00796 0.01413 -0.10221 D15 -2.97411 0.00001 0.00316 0.00266 0.00581 -2.96830 D16 0.25726 -0.00005 -0.00163 -0.01275 -0.01450 0.24276 D17 2.80395 0.00012 0.00700 0.02974 0.03685 2.84080 D18 -2.90880 0.00008 -0.00062 -0.00942 -0.01015 -2.91895 D19 -0.36211 0.00025 0.00800 0.03308 0.04120 -0.32092 D20 -1.09822 -0.00004 0.00020 -0.02822 -0.02802 -1.12624 D21 1.05675 -0.00024 0.00132 -0.03247 -0.03115 1.02560 D22 3.08952 -0.00001 0.00018 -0.02956 -0.02938 3.06013 D23 1.76201 -0.00003 0.00316 -0.02207 -0.01891 1.74310 D24 -2.36621 -0.00023 0.00428 -0.02631 -0.02204 -2.38824 D25 -0.33344 0.00000 0.00314 -0.02341 -0.02027 -0.35371 D26 1.50418 0.00010 0.00445 0.02622 0.03067 1.53484 D27 -0.58998 0.00007 0.00445 0.02601 0.03045 -0.55953 D28 -2.67416 0.00007 0.00436 0.02532 0.02967 -2.64449 D29 -1.36081 0.00008 0.00150 0.01992 0.02143 -1.33938 D30 2.82822 0.00006 0.00150 0.01971 0.02121 2.84943 D31 0.74404 0.00005 0.00141 0.01901 0.02043 0.76448 D32 2.43765 -0.00013 -0.01628 -0.00588 -0.02216 2.41549 D33 -0.73769 0.00007 -0.01675 0.00626 -0.01048 -0.74817 D34 0.23708 -0.00005 -0.01760 -0.00299 -0.02060 0.21648 D35 -2.93827 0.00015 -0.01807 0.00915 -0.00892 -2.94718 D36 -1.74661 -0.00009 -0.01673 -0.00428 -0.02101 -1.76762 D37 1.36123 0.00011 -0.01720 0.00786 -0.00933 1.35190 D38 3.12480 -0.00007 0.00018 -0.00671 -0.00653 3.11827 D39 -0.05062 0.00014 -0.00029 0.00547 0.00518 -0.04543 Item Value Threshold Converged? Maximum Force 0.000962 0.002500 YES RMS Force 0.000231 0.001667 YES Maximum Displacement 0.111529 0.010000 NO RMS Displacement 0.038767 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.487193 0.000000 3 N 2.700251 1.622912 0.000000 4 C 3.684606 2.667650 1.302525 0.000000 5 N 4.808407 3.882347 2.303213 1.377110 0.000000 6 C 5.989813 5.117203 3.634511 2.459689 1.449306 7 C 6.152793 5.579235 4.296287 3.140286 2.524183 8 O 6.900022 6.338769 5.201692 3.983601 3.565713 9 O 2.589654 1.660983 2.623363 3.051212 4.417191 10 O 2.584774 1.625460 2.532697 3.690258 4.703149 11 N 4.100174 3.156029 2.368729 1.370502 2.339218 12 C 5.064645 4.299006 2.722247 2.450259 1.463167 13 O 5.781354 5.490310 4.268358 3.398369 2.823095 14 H 6.432570 5.408436 4.040846 2.792917 2.122387 15 H 6.800782 5.938339 4.367874 3.337639 2.064965 16 H 2.554875 2.168252 3.408746 3.878769 5.255279 17 H 2.535000 2.137941 3.271683 4.500426 5.504400 18 H 3.735655 2.783498 2.551540 2.016982 3.225082 19 H 5.104572 4.144756 3.256701 2.081645 2.562167 20 H 5.059063 4.601260 3.157218 2.971553 2.125303 21 H 4.577002 3.758588 2.325724 2.566155 2.085741 22 H 6.128997 5.283528 3.692987 3.300811 2.090460 23 H 6.180048 6.053620 4.994121 4.150274 3.743509 6 7 8 9 10 6 C 0.000000 7 C 1.531195 0.000000 8 O 2.424404 1.209789 0.000000 9 O 5.356975 5.736504 6.218915 0.000000 10 O 6.046063 6.796923 7.620176 2.582130 0.000000 11 N 2.741758 3.050029 3.496015 2.809620 4.349648 12 C 2.496360 3.467960 4.639215 5.261325 4.853205 13 O 2.388132 1.348055 2.260454 5.950863 6.771710 14 H 1.095663 2.128043 2.538236 5.345155 6.262351 15 H 1.094441 2.131557 2.988060 6.325905 6.728186 16 H 6.154153 6.367265 6.776467 0.972212 3.068620 17 H 6.873710 7.539823 8.380494 3.158636 0.971348 18 H 3.748200 4.010615 4.343501 1.974792 3.971416 19 H 2.423646 2.702485 2.895935 3.658550 5.247747 20 H 2.924632 3.441093 4.650448 5.688084 5.330429 21 H 3.382761 4.398681 5.543715 4.905089 4.024321 22 H 2.650981 3.798282 4.912616 6.162689 5.681408 23 H 3.224360 1.879554 2.310363 6.415763 7.442434 11 12 13 14 15 11 N 0.000000 12 C 3.679567 0.000000 13 O 3.617376 3.316984 0.000000 14 H 2.689333 3.334243 3.283466 0.000000 15 H 3.808006 2.515145 2.768386 1.751334 0.000000 16 H 3.531167 6.076241 6.497887 6.164349 7.151292 17 H 5.158863 5.530175 7.390219 7.156300 7.542322 18 H 1.015634 4.461979 4.507321 3.606333 4.805008 19 H 1.008734 4.018586 3.609854 2.049368 3.485159 20 H 4.125885 1.097021 2.870586 3.935496 2.906183 21 H 3.922749 1.088167 4.226487 4.068119 3.509055 22 H 4.416103 1.094044 3.807589 3.389342 2.231435 23 H 4.154840 4.272700 0.976497 3.988980 3.616197 16 17 18 19 20 16 H 0.000000 17 H 3.392373 0.000000 18 H 2.635890 4.738542 0.000000 19 H 4.357634 6.096705 1.722790 0.000000 20 H 6.397566 5.884015 4.913633 4.512573 0.000000 21 H 5.719943 4.656416 4.513216 4.440887 1.777301 22 H 7.024047 6.388519 5.252576 4.560289 1.786776 23 H 6.854112 8.014090 4.958157 4.106584 3.745940 21 22 23 21 H 0.000000 22 H 1.784169 0.000000 23 H 5.148431 4.771944 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.832251 -0.369377 1.640756 2 15 0 -2.411048 -0.104138 0.239335 3 7 0 -0.989816 0.615827 -0.069847 4 6 0 0.152286 0.127625 -0.462063 5 7 0 1.235669 0.973897 -0.542914 6 6 0 2.561482 0.462455 -0.827757 7 6 0 3.156220 -0.469283 0.231823 8 8 0 3.771177 -1.479049 -0.024677 9 8 0 -2.416415 -1.508631 -0.647363 10 8 0 -3.465807 0.848602 -0.549265 11 7 0 0.371288 -1.186305 -0.784402 12 6 0 1.123617 2.330466 -0.006238 13 8 0 2.936066 -0.015344 1.481912 14 1 0 2.604419 -0.070135 -1.784303 15 1 0 3.235369 1.319326 -0.924961 16 1 0 -2.969521 -2.156953 -0.179442 17 1 0 -4.239609 0.982202 0.022485 18 1 0 -0.472811 -1.736380 -0.912568 19 1 0 1.179964 -1.467678 -1.317709 20 1 0 1.385463 2.363034 1.058577 21 1 0 0.097158 2.671134 -0.126389 22 1 0 1.797672 2.987285 -0.564065 23 1 0 3.323848 -0.670892 2.092999 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4145998 0.3608856 0.3366584 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1002.9830049364 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.25906475 A.U. after 12 cycles Convg = 0.5392D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002648739 RMS 0.000363956 Step number 31 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.36D-01 RLast= 1.46D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00043 0.00259 0.00453 0.00607 0.01228 Eigenvalues --- 0.01772 0.02158 0.02845 0.03231 0.03704 Eigenvalues --- 0.03948 0.04774 0.04941 0.05390 0.05673 Eigenvalues --- 0.07238 0.07762 0.08043 0.10765 0.13195 Eigenvalues --- 0.14254 0.14671 0.15519 0.15699 0.15888 Eigenvalues --- 0.16038 0.16079 0.16298 0.16367 0.16508 Eigenvalues --- 0.17446 0.20184 0.22089 0.22564 0.24343 Eigenvalues --- 0.24601 0.25298 0.25941 0.28043 0.33836 Eigenvalues --- 0.34165 0.34526 0.34558 0.34958 0.37459 Eigenvalues --- 0.40240 0.40642 0.42550 0.47922 0.48785 Eigenvalues --- 0.58044 0.61291 0.61809 0.64403 0.68756 Eigenvalues --- 0.75468 0.76680 0.77618 0.81786 0.86595 Eigenvalues --- 0.95149 1.01750 1.149441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.757 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.65315 0.34685 Cosine: 0.757 > 0.500 Length: 1.274 GDIIS step was calculated using 2 of the last 31 vectors. Iteration 1 RMS(Cart)= 0.01585442 RMS(Int)= 0.00014080 Iteration 2 RMS(Cart)= 0.00018774 RMS(Int)= 0.00002108 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002108 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81039 -0.00011 0.00032 -0.00047 -0.00014 2.81024 R2 3.06686 -0.00041 0.00030 0.00042 0.00072 3.06758 R3 3.13880 -0.00036 -0.00117 0.00188 0.00071 3.13952 R4 3.07167 0.00040 0.00133 -0.00161 -0.00028 3.07139 R5 2.46142 0.00004 0.00063 -0.00030 0.00033 2.46175 R6 2.60236 -0.00040 -0.00127 0.00153 0.00026 2.60262 R7 2.58987 -0.00032 0.00117 -0.00214 -0.00097 2.58891 R8 2.73879 -0.00031 0.00037 -0.00122 -0.00085 2.73794 R9 2.76498 -0.00002 0.00016 -0.00034 -0.00017 2.76481 R10 2.89354 -0.00003 0.00038 -0.00067 -0.00029 2.89325 R11 2.07050 0.00000 0.00012 0.00004 0.00017 2.07067 R12 2.06819 0.00014 0.00003 0.00019 0.00022 2.06841 R13 2.28617 -0.00019 -0.00022 0.00016 -0.00006 2.28611 R14 2.54745 -0.00014 -0.00083 0.00183 0.00100 2.54846 R15 1.83721 -0.00009 0.00017 -0.00020 -0.00003 1.83719 R16 1.83558 -0.00017 0.00006 -0.00013 -0.00007 1.83551 R17 1.91927 -0.00019 0.00012 -0.00022 -0.00010 1.91917 R18 1.90623 -0.00010 0.00023 -0.00037 -0.00015 1.90609 R19 2.07307 -0.00010 -0.00012 0.00007 -0.00005 2.07302 R20 2.05634 -0.00004 0.00008 -0.00016 -0.00008 2.05626 R21 2.06744 0.00013 -0.00011 0.00033 0.00022 2.06767 R22 1.84531 -0.00029 -0.00014 0.00006 -0.00008 1.84523 A1 2.10211 0.00038 0.00143 0.00012 0.00154 2.10365 A2 1.92978 0.00010 -0.00102 0.00054 -0.00048 1.92931 A3 1.95836 -0.00012 0.00015 -0.00019 -0.00004 1.95832 A4 1.85068 -0.00088 -0.00007 -0.00152 -0.00159 1.84910 A5 1.78832 0.00010 -0.00143 0.00079 -0.00064 1.78768 A6 1.80753 0.00041 0.00091 0.00025 0.00116 1.80869 A7 2.29023 -0.00265 -0.00415 -0.00013 -0.00428 2.28596 A8 2.06822 0.00079 0.00009 0.00006 0.00016 2.06837 A9 2.17764 -0.00075 0.00027 -0.00038 -0.00011 2.17753 A10 2.03716 -0.00004 -0.00039 0.00035 -0.00004 2.03712 A11 2.11105 -0.00068 -0.00129 -0.00004 -0.00133 2.10972 A12 2.08056 0.00024 -0.00072 0.00126 0.00055 2.08111 A13 2.05932 0.00043 0.00126 -0.00023 0.00103 2.06035 A14 2.01978 -0.00043 0.00003 -0.00115 -0.00112 2.01866 A15 1.95948 -0.00002 -0.00014 0.00085 0.00071 1.96018 A16 1.88015 0.00013 -0.00016 0.00002 -0.00014 1.88001 A17 1.86829 0.00011 0.00086 -0.00141 -0.00055 1.86774 A18 1.87414 0.00025 -0.00029 0.00154 0.00125 1.87539 A19 1.85345 0.00000 -0.00036 0.00033 -0.00003 1.85343 A20 2.16351 0.00034 0.00003 0.00093 0.00097 2.16449 A21 1.95343 -0.00015 -0.00042 -0.00007 -0.00048 1.95295 A22 2.16601 -0.00019 0.00028 -0.00082 -0.00054 2.16548 A23 1.88471 -0.00035 -0.00121 0.00075 -0.00046 1.88425 A24 1.88807 -0.00023 -0.00052 0.00020 -0.00032 1.88775 A25 1.99997 0.00012 -0.00204 0.00403 0.00210 2.00208 A26 2.11750 0.00003 -0.00346 0.00590 0.00254 2.12004 A27 2.03586 -0.00008 -0.00371 0.00563 0.00205 2.03791 A28 1.94472 -0.00010 0.00002 -0.00034 -0.00033 1.94439 A29 1.89863 0.00000 0.00018 -0.00055 -0.00038 1.89826 A30 1.89908 -0.00001 -0.00059 0.00096 0.00037 1.89945 A31 1.89973 0.00009 -0.00016 0.00098 0.00082 1.90055 A32 1.90713 0.00006 0.00058 -0.00078 -0.00020 1.90692 A33 1.91444 -0.00003 -0.00003 -0.00026 -0.00029 1.91416 A34 1.86440 0.00006 0.00045 -0.00037 0.00008 1.86448 D1 1.77479 -0.00018 -0.01572 -0.00129 -0.01701 1.75778 D2 -0.43070 0.00020 -0.01535 -0.00071 -0.01606 -0.44675 D3 -2.32031 0.00001 -0.01578 -0.00078 -0.01656 -2.33687 D4 0.33129 0.00009 -0.00104 0.00405 0.00301 0.33430 D5 2.63755 -0.00002 0.00001 0.00343 0.00344 2.64099 D6 -1.76979 -0.00006 -0.00123 0.00387 0.00263 -1.76716 D7 -0.11649 0.00007 -0.00463 -0.00145 -0.00608 -0.12257 D8 -2.39577 -0.00041 -0.00549 -0.00204 -0.00753 -2.40330 D9 1.96507 0.00038 -0.00522 -0.00075 -0.00597 1.95909 D10 -3.05106 0.00015 0.00524 0.00480 0.01004 -3.04102 D11 0.07009 0.00008 0.00370 0.00662 0.01031 0.08040 D12 3.02057 0.00012 -0.00631 0.01724 0.01093 3.03150 D13 0.15449 0.00008 -0.00342 0.01312 0.00971 0.16419 D14 -0.10221 0.00020 -0.00490 0.01558 0.01068 -0.09154 D15 -2.96830 0.00016 -0.00202 0.01146 0.00945 -2.95885 D16 0.24276 0.00004 0.00503 -0.00253 0.00252 0.24529 D17 2.84080 0.00017 -0.01278 0.02896 0.01615 2.85695 D18 -2.91895 -0.00002 0.00352 -0.00075 0.00280 -2.91615 D19 -0.32092 0.00011 -0.01429 0.03075 0.01643 -0.30449 D20 -1.12624 0.00015 0.00972 0.00449 0.01420 -1.11204 D21 1.02560 -0.00006 0.01080 0.00234 0.01315 1.03875 D22 3.06013 0.00001 0.01019 0.00323 0.01343 3.07356 D23 1.74310 0.00016 0.00656 0.00879 0.01535 1.75844 D24 -2.38824 -0.00005 0.00764 0.00664 0.01429 -2.37395 D25 -0.35371 0.00003 0.00703 0.00754 0.01457 -0.33914 D26 1.53484 0.00002 -0.01064 0.01993 0.00929 1.54414 D27 -0.55953 -0.00003 -0.01056 0.01928 0.00872 -0.55081 D28 -2.64449 0.00001 -0.01029 0.01936 0.00908 -2.63541 D29 -1.33938 0.00015 -0.00743 0.01591 0.00847 -1.33091 D30 2.84943 0.00010 -0.00736 0.01526 0.00790 2.85733 D31 0.76448 0.00015 -0.00709 0.01534 0.00826 0.77273 D32 2.41549 -0.00004 0.00769 -0.03661 -0.02892 2.38657 D33 -0.74817 -0.00019 0.00364 -0.03468 -0.03104 -0.77921 D34 0.21648 0.00021 0.00714 -0.03574 -0.02860 0.18788 D35 -2.94718 0.00006 0.00309 -0.03381 -0.03072 -2.97790 D36 -1.76762 0.00004 0.00729 -0.03619 -0.02890 -1.79652 D37 1.35190 -0.00011 0.00324 -0.03425 -0.03102 1.32088 D38 3.11827 0.00015 0.00227 -0.00036 0.00191 3.12017 D39 -0.04543 0.00001 -0.00180 0.00161 -0.00019 -0.04563 Item Value Threshold Converged? Maximum Force 0.002649 0.002500 NO RMS Force 0.000364 0.001667 YES Maximum Displacement 0.086380 0.010000 NO RMS Displacement 0.015870 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.487117 0.000000 3 N 2.701707 1.623291 0.000000 4 C 3.678128 2.665601 1.302699 0.000000 5 N 4.802950 3.881473 2.303585 1.377245 0.000000 6 C 5.982275 5.114349 3.634317 2.458489 1.448857 7 C 6.136922 5.567584 4.293517 3.130805 2.522789 8 O 6.863736 6.305864 5.182454 3.959172 3.557655 9 O 2.589484 1.661361 2.622399 3.048485 4.414725 10 O 2.584551 1.625310 2.532226 3.693870 4.709027 11 N 4.087409 3.151309 2.368355 1.369990 2.338871 12 C 5.062335 4.300718 2.724094 2.450689 1.463076 13 O 5.791504 5.505326 4.291121 3.409618 2.833529 14 H 6.430944 5.409737 4.041775 2.796871 2.122550 15 H 6.791722 5.936494 4.367817 3.337281 2.064562 16 H 2.554668 2.168260 3.408566 3.874917 5.251655 17 H 2.534813 2.137556 3.273442 4.503498 5.511029 18 H 3.726582 2.781337 2.553210 2.017803 3.225403 19 H 5.090008 4.143019 3.258648 2.082555 2.561890 20 H 5.065586 4.611540 3.169455 2.975572 2.124974 21 H 4.569924 3.756587 2.321501 2.564132 2.085360 22 H 6.125030 5.281687 3.689996 3.299788 2.090736 23 H 6.183233 6.061118 5.011325 4.154927 3.750478 6 7 8 9 10 6 C 0.000000 7 C 1.531039 0.000000 8 O 2.424855 1.209760 0.000000 9 O 5.350918 5.715695 6.171456 0.000000 10 O 6.049906 6.791960 7.593944 2.583490 0.000000 11 N 2.739175 3.026462 3.451465 2.805246 4.352715 12 C 2.496671 3.475019 4.643510 5.261534 4.862008 13 O 2.388038 1.348586 2.260584 5.957351 6.792235 14 H 1.095751 2.127557 2.536125 5.345161 6.267511 15 H 1.094557 2.132443 2.999359 6.322562 6.735965 16 H 6.146676 6.343850 6.724957 0.972197 3.068437 17 H 6.877938 7.535054 8.353628 3.157111 0.971311 18 H 3.744781 3.986652 4.293295 1.971548 3.975425 19 H 2.416158 2.658700 2.827925 3.657922 5.259123 20 H 2.921173 3.448456 4.657583 5.694933 5.346781 21 H 3.383417 4.400975 5.540168 4.903933 4.031780 22 H 2.654976 3.813676 4.929243 6.159202 5.685318 23 H 3.224320 1.880034 2.310413 6.412620 7.455314 11 12 13 14 15 11 N 0.000000 12 C 3.678625 0.000000 13 O 3.613039 3.332996 0.000000 14 H 2.700349 3.330987 3.285543 0.000000 15 H 3.807273 2.513104 2.754968 1.751481 0.000000 16 H 3.523694 6.075511 6.501911 6.164108 7.145641 17 H 5.158630 5.541644 7.411801 7.161643 7.550457 18 H 1.015582 4.463044 4.505963 3.613685 4.804168 19 H 1.008657 4.017827 3.581931 2.064298 3.482769 20 H 4.124412 1.096993 2.886739 3.930972 2.892633 21 H 3.921086 1.088127 4.240356 4.066696 3.511059 22 H 4.416035 1.094162 3.826584 3.383820 2.237360 23 H 4.141218 4.287928 0.976453 3.990840 3.606498 16 17 18 19 20 16 H 0.000000 17 H 3.388424 0.000000 18 H 2.629264 4.738592 0.000000 19 H 4.351383 6.103475 1.723767 0.000000 20 H 6.403618 5.903743 4.916456 4.504435 0.000000 21 H 5.717414 4.666529 4.513686 4.443888 1.777767 22 H 7.020214 6.395971 5.252666 4.562947 1.786720 23 H 6.847836 8.027776 4.946150 4.067090 3.763466 21 22 23 21 H 0.000000 22 H 1.784051 0.000000 23 H 5.159970 4.792826 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.824227 -0.375499 1.639356 2 15 0 -2.408493 -0.105082 0.237373 3 7 0 -0.992465 0.623755 -0.076849 4 6 0 0.153378 0.135541 -0.458580 5 7 0 1.235783 0.983484 -0.537295 6 6 0 2.561106 0.472854 -0.823588 7 6 0 3.146673 -0.476526 0.225159 8 8 0 3.734951 -1.499477 -0.041336 9 8 0 -2.406301 -1.508919 -0.651086 10 8 0 -3.471127 0.842594 -0.546433 11 7 0 0.376896 -1.179301 -0.771791 12 6 0 1.122308 2.339073 0.001309 13 8 0 2.954180 -0.020521 1.479627 14 1 0 2.607652 -0.046179 -1.787490 15 1 0 3.237639 1.329421 -0.905149 16 1 0 -2.955935 -2.160437 -0.183547 17 1 0 -4.246390 0.965644 0.025644 18 1 0 -0.464061 -1.732840 -0.905178 19 1 0 1.195855 -1.466253 -1.285944 20 1 0 1.392702 2.371605 1.063958 21 1 0 0.093534 2.675293 -0.110942 22 1 0 1.789127 2.999525 -0.561137 23 1 0 3.335171 -0.686196 2.083931 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4102377 0.3622558 0.3372322 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1003.3725041251 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.25909068 A.U. after 11 cycles Convg = 0.5315D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001889131 RMS 0.000269587 Step number 32 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.21D+00 RLast= 9.60D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00044 0.00259 0.00375 0.00499 0.01227 Eigenvalues --- 0.01995 0.02198 0.02841 0.03218 0.03771 Eigenvalues --- 0.03959 0.04771 0.04944 0.05392 0.05668 Eigenvalues --- 0.07548 0.07766 0.08033 0.10925 0.13220 Eigenvalues --- 0.14207 0.15431 0.15508 0.15755 0.15959 Eigenvalues --- 0.16035 0.16120 0.16249 0.16382 0.16528 Eigenvalues --- 0.17530 0.20352 0.21506 0.22686 0.23771 Eigenvalues --- 0.24604 0.25332 0.25682 0.27948 0.33850 Eigenvalues --- 0.34211 0.34528 0.34558 0.34925 0.37411 Eigenvalues --- 0.40267 0.41404 0.42592 0.48177 0.48603 Eigenvalues --- 0.57845 0.60780 0.61700 0.63827 0.66376 Eigenvalues --- 0.75589 0.76817 0.77763 0.81951 0.89335 Eigenvalues --- 0.95271 1.00433 1.030451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.313 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.53606 -0.19867 -0.28533 -0.31046 0.49784 DIIS coeff's: -0.23945 Cosine: 0.630 > 0.500 Length: 1.818 GDIIS step was calculated using 6 of the last 32 vectors. Iteration 1 RMS(Cart)= 0.03194634 RMS(Int)= 0.00066400 Iteration 2 RMS(Cart)= 0.00074394 RMS(Int)= 0.00012391 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00012391 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81024 0.00008 -0.00026 -0.00016 -0.00042 2.80983 R2 3.06758 -0.00043 0.00001 0.00055 0.00056 3.06814 R3 3.13952 -0.00042 0.00120 0.00045 0.00165 3.14117 R4 3.07139 0.00039 -0.00106 -0.00081 -0.00187 3.06952 R5 2.46175 0.00033 0.00007 0.00063 0.00071 2.46245 R6 2.60262 -0.00023 0.00071 0.00115 0.00186 2.60447 R7 2.58891 -0.00026 -0.00165 -0.00226 -0.00392 2.58499 R8 2.73794 0.00006 -0.00106 -0.00045 -0.00151 2.73643 R9 2.76481 -0.00001 -0.00003 -0.00071 -0.00074 2.76408 R10 2.89325 0.00002 -0.00060 0.00024 -0.00035 2.89289 R11 2.07067 0.00007 -0.00010 0.00034 0.00024 2.07090 R12 2.06841 0.00002 0.00028 -0.00012 0.00016 2.06857 R13 2.28611 0.00004 0.00018 0.00009 0.00026 2.28638 R14 2.54846 -0.00055 0.00091 0.00097 0.00188 2.55034 R15 1.83719 -0.00004 -0.00014 -0.00009 -0.00023 1.83696 R16 1.83551 -0.00012 -0.00012 -0.00019 -0.00031 1.83520 R17 1.91917 -0.00020 -0.00020 -0.00050 -0.00070 1.91848 R18 1.90609 -0.00003 -0.00036 -0.00037 -0.00073 1.90536 R19 2.07302 -0.00004 0.00006 -0.00003 0.00003 2.07305 R20 2.05626 -0.00005 -0.00020 -0.00008 -0.00029 2.05598 R21 2.06767 0.00009 0.00024 0.00042 0.00066 2.06832 R22 1.84523 -0.00025 -0.00009 -0.00009 -0.00018 1.84505 A1 2.10365 0.00030 0.00093 0.00047 0.00140 2.10505 A2 1.92931 0.00002 -0.00000 -0.00028 -0.00029 1.92902 A3 1.95832 -0.00009 -0.00025 -0.00038 -0.00064 1.95768 A4 1.84910 -0.00045 -0.00153 -0.00018 -0.00171 1.84738 A5 1.78768 -0.00001 0.00016 0.00014 0.00030 1.78798 A6 1.80869 0.00023 0.00067 0.00024 0.00091 1.80960 A7 2.28596 -0.00189 -0.00106 -0.00337 -0.00443 2.28152 A8 2.06837 0.00053 0.00025 -0.00020 0.00004 2.06841 A9 2.17753 -0.00059 -0.00037 -0.00050 -0.00088 2.17665 A10 2.03712 0.00006 0.00018 0.00074 0.00091 2.03802 A11 2.10972 -0.00026 -0.00077 0.00042 -0.00042 2.10930 A12 2.08111 0.00025 0.00098 0.00168 0.00261 2.08373 A13 2.06035 0.00002 0.00060 -0.00077 -0.00022 2.06013 A14 2.01866 -0.00033 -0.00085 -0.00146 -0.00231 2.01635 A15 1.96018 -0.00025 0.00068 -0.00147 -0.00079 1.95939 A16 1.88001 0.00018 -0.00006 0.00018 0.00013 1.88014 A17 1.86774 0.00030 -0.00099 0.00056 -0.00045 1.86729 A18 1.87539 0.00001 0.00133 0.00081 0.00213 1.87752 A19 1.85343 0.00013 0.00006 0.00174 0.00178 1.85521 A20 2.16449 0.00028 0.00070 0.00102 0.00172 2.16621 A21 1.95295 -0.00019 -0.00052 0.00047 -0.00004 1.95291 A22 2.16548 -0.00009 -0.00020 -0.00143 -0.00162 2.16386 A23 1.88425 -0.00030 -0.00001 -0.00061 -0.00062 1.88363 A24 1.88775 -0.00018 -0.00008 -0.00023 -0.00032 1.88743 A25 2.00208 0.00002 0.00304 0.00385 0.00624 2.00832 A26 2.12004 0.00014 0.00388 0.00705 0.01029 2.13033 A27 2.03791 -0.00007 0.00353 0.00547 0.00828 2.04619 A28 1.94439 -0.00009 -0.00010 -0.00075 -0.00085 1.94354 A29 1.89826 -0.00003 -0.00023 -0.00130 -0.00153 1.89673 A30 1.89945 0.00001 0.00077 0.00069 0.00146 1.90091 A31 1.90055 0.00007 0.00061 0.00135 0.00196 1.90250 A32 1.90692 0.00005 -0.00063 -0.00004 -0.00066 1.90626 A33 1.91416 -0.00002 -0.00042 0.00004 -0.00038 1.91378 A34 1.86448 0.00006 -0.00060 0.00066 0.00006 1.86453 D1 1.75778 -0.00010 -0.00853 -0.00341 -0.01195 1.74583 D2 -0.44675 0.00007 -0.00781 -0.00322 -0.01103 -0.45779 D3 -2.33687 -0.00003 -0.00809 -0.00348 -0.01158 -2.34845 D4 0.33430 0.00000 0.00344 0.00258 0.00603 0.34032 D5 2.64099 0.00005 0.00346 0.00285 0.00631 2.64731 D6 -1.76716 -0.00003 0.00336 0.00303 0.00639 -1.76077 D7 -0.12257 0.00009 -0.00345 -0.00116 -0.00461 -0.12718 D8 -2.40330 -0.00022 -0.00457 -0.00160 -0.00617 -2.40947 D9 1.95909 0.00020 -0.00318 -0.00154 -0.00472 1.95437 D10 -3.04102 0.00004 0.00430 0.00708 0.01139 -3.02964 D11 0.08040 0.00009 0.00678 0.00914 0.01592 0.09631 D12 3.03150 0.00006 0.01449 0.01199 0.02645 3.05796 D13 0.16419 0.00001 0.01148 0.00655 0.01806 0.18225 D14 -0.09154 0.00002 0.01221 0.01011 0.02230 -0.06924 D15 -2.95885 -0.00003 0.00921 0.00468 0.01391 -2.94494 D16 0.24529 -0.00006 0.00008 -0.00519 -0.00525 0.24003 D17 2.85695 0.00009 0.02051 0.02875 0.04940 2.90635 D18 -2.91615 -0.00000 0.00251 -0.00318 -0.00080 -2.91695 D19 -0.30449 0.00015 0.02294 0.03076 0.05385 -0.25064 D20 -1.11204 -0.00013 0.00824 -0.00575 0.00250 -1.10954 D21 1.03875 -0.00020 0.00672 -0.00739 -0.00064 1.03811 D22 3.07356 -0.00007 0.00714 -0.00598 0.00117 3.07473 D23 1.75844 -0.00005 0.01125 -0.00001 0.01122 1.76967 D24 -2.37395 -0.00012 0.00974 -0.00165 0.00808 -2.36587 D25 -0.33914 0.00002 0.01015 -0.00024 0.00989 -0.32925 D26 1.54414 0.00007 0.01300 0.02530 0.03834 1.58248 D27 -0.55081 0.00006 0.01247 0.02494 0.03744 -0.51337 D28 -2.63541 0.00009 0.01266 0.02524 0.03794 -2.59747 D29 -1.33091 0.00007 0.01041 0.01985 0.03023 -1.30068 D30 2.85733 0.00006 0.00988 0.01949 0.02933 2.88666 D31 0.77273 0.00009 0.01007 0.01979 0.02983 0.80256 D32 2.38657 -0.00016 -0.03330 -0.02643 -0.05973 2.32684 D33 -0.77921 -0.00009 -0.03338 -0.02344 -0.05682 -0.83603 D34 0.18788 0.00017 -0.03276 -0.02388 -0.05664 0.13125 D35 -2.97790 0.00024 -0.03284 -0.02089 -0.05372 -3.03162 D36 -1.79652 -0.00013 -0.03293 -0.02654 -0.05948 -1.85600 D37 1.32088 -0.00006 -0.03301 -0.02354 -0.05657 1.26432 D38 3.12017 -0.00003 0.00072 -0.00129 -0.00056 3.11961 D39 -0.04563 0.00005 0.00065 0.00175 0.00240 -0.04322 Item Value Threshold Converged? Maximum Force 0.001889 0.002500 YES RMS Force 0.000270 0.001667 YES Maximum Displacement 0.137324 0.010000 NO RMS Displacement 0.032011 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.486897 0.000000 3 N 2.702856 1.623589 0.000000 4 C 3.673053 2.663547 1.303073 0.000000 5 N 4.798244 3.881231 2.304782 1.378227 0.000000 6 C 5.981964 5.113397 3.635477 2.458340 1.448058 7 C 6.141354 5.567641 4.299801 3.126553 2.520126 8 O 6.824780 6.260284 5.152131 3.920759 3.540529 9 O 2.589789 1.662236 2.621642 3.044668 4.412533 10 O 2.582984 1.624321 2.531992 3.696296 4.715830 11 N 4.078548 3.145086 2.366290 1.367917 2.338597 12 C 5.058920 4.305746 2.729960 2.453062 1.462686 13 O 5.860828 5.568992 4.354146 3.452070 2.854339 14 H 6.428133 5.403462 4.035662 2.795545 2.121394 15 H 6.789553 5.935950 4.368664 3.337623 2.064032 16 H 2.555448 2.168531 3.408978 3.871654 5.249434 17 H 2.532888 2.136329 3.274832 4.505441 5.518009 18 H 3.723077 2.779738 2.555703 2.019567 3.227504 19 H 5.075139 4.143444 3.264135 2.086141 2.564570 20 H 5.101287 4.652394 3.209979 2.993110 2.124047 21 H 4.536014 3.742563 2.307342 2.556393 2.083799 22 H 6.112116 5.270578 3.678758 3.295587 2.091718 23 H 6.246130 6.114832 5.064305 4.184716 3.763657 6 7 8 9 10 6 C 0.000000 7 C 1.530853 0.000000 8 O 2.425893 1.209898 0.000000 9 O 5.343422 5.699226 6.099713 0.000000 10 O 6.051318 6.794224 7.550790 2.584333 0.000000 11 N 2.738412 3.009636 3.388953 2.795908 4.349300 12 C 2.495489 3.477566 4.640965 5.265430 4.880142 13 O 2.388646 1.349581 2.260626 6.003859 6.856879 14 H 1.095875 2.127145 2.533596 5.335080 6.258256 15 H 1.094642 2.133937 3.021903 6.317248 6.740499 16 H 6.141237 6.329848 6.653822 0.972077 3.065850 17 H 6.880991 7.540326 8.312721 3.155575 0.971148 18 H 3.742650 3.968834 4.221257 1.964383 3.974312 19 H 2.407008 2.596058 2.714996 3.659102 5.274596 20 H 2.906289 3.440708 4.648364 5.723919 5.402308 21 H 3.384377 4.394717 5.522660 4.899315 4.043428 22 H 2.665917 3.837630 4.957520 6.148966 5.677864 23 H 3.224736 1.880865 2.309880 6.445938 7.510213 11 12 13 14 15 11 N 0.000000 12 C 3.677570 0.000000 13 O 3.641994 3.348218 0.000000 14 H 2.707069 3.327363 3.289091 0.000000 15 H 3.807569 2.510257 2.731288 1.752821 0.000000 16 H 3.515700 6.077752 6.552285 6.157713 7.141377 17 H 5.153405 5.560384 7.481807 7.153900 7.556579 18 H 1.015213 4.466775 4.541328 3.615021 4.803815 19 H 1.008271 4.018658 3.551733 2.084210 3.479604 20 H 4.129454 1.097009 2.890566 3.916780 2.863635 21 H 3.913180 1.087976 4.249080 4.069658 3.516662 22 H 4.414580 1.094510 3.852119 3.383449 2.254232 23 H 4.156059 4.300247 0.976357 3.993740 3.590412 16 17 18 19 20 16 H 0.000000 17 H 3.382514 0.000000 18 H 2.623467 4.735081 0.000000 19 H 4.347026 6.113311 1.727500 0.000000 20 H 6.432429 5.963722 4.931827 4.489578 0.000000 21 H 5.706735 4.674025 4.510929 4.450629 1.778898 22 H 7.010381 6.390635 5.250929 4.572388 1.786595 23 H 6.885739 8.089024 4.966687 4.016468 3.767853 21 22 23 21 H 0.000000 22 H 1.783973 0.000000 23 H 5.161568 4.821163 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.827885 -0.350614 1.641916 2 15 0 -2.410994 -0.100450 0.236754 3 7 0 -0.998711 0.631345 -0.088780 4 6 0 0.151461 0.136924 -0.450242 5 7 0 1.234931 0.984638 -0.533808 6 6 0 2.556954 0.473181 -0.829674 7 6 0 3.143523 -0.481763 0.213172 8 8 0 3.675789 -1.534831 -0.054399 9 8 0 -2.396835 -1.519712 -0.628417 10 8 0 -3.478159 0.826621 -0.563320 11 7 0 0.376139 -1.180644 -0.741324 12 6 0 1.126366 2.342827 -0.001843 13 8 0 3.019579 0.003812 1.466257 14 1 0 2.595603 -0.044037 -1.795042 15 1 0 3.234530 1.328924 -0.912357 16 1 0 -2.947380 -2.165012 -0.153632 17 1 0 -4.256699 0.949830 0.003975 18 1 0 -0.460277 -1.740842 -0.872642 19 1 0 1.216594 -1.490742 -1.204016 20 1 0 1.436280 2.386022 1.049593 21 1 0 0.090246 2.665530 -0.079366 22 1 0 1.764097 3.007447 -0.593054 23 1 0 3.395672 -0.666958 2.067835 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4084648 0.3626357 0.3367208 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1003.4017434509 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.25913213 A.U. after 12 cycles Convg = 0.4516D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001291176 RMS 0.000285260 Step number 33 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.57D+00 RLast= 1.88D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00008 0.00256 0.00296 0.00522 0.01231 Eigenvalues --- 0.02085 0.02349 0.02854 0.03192 0.03807 Eigenvalues --- 0.04143 0.04735 0.04954 0.05387 0.05900 Eigenvalues --- 0.07736 0.07910 0.08041 0.11079 0.13216 Eigenvalues --- 0.14130 0.15465 0.15493 0.15872 0.16029 Eigenvalues --- 0.16065 0.16191 0.16331 0.16477 0.16901 Eigenvalues --- 0.17630 0.20028 0.21513 0.22579 0.23948 Eigenvalues --- 0.24715 0.25248 0.26997 0.28010 0.33906 Eigenvalues --- 0.34281 0.34549 0.34558 0.34961 0.37369 Eigenvalues --- 0.40420 0.42541 0.45613 0.48329 0.51899 Eigenvalues --- 0.57560 0.59521 0.61615 0.62802 0.65386 Eigenvalues --- 0.75670 0.76795 0.77902 0.84103 0.94807 Eigenvalues --- 0.96484 1.01138 1.466491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.117 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.79548 0.72275 -0.51823 Cosine: 0.907 > 0.500 Length: 0.909 GDIIS step was calculated using 3 of the last 33 vectors. Iteration 1 RMS(Cart)= 0.03266485 RMS(Int)= 0.00072910 Iteration 2 RMS(Cart)= 0.00076672 RMS(Int)= 0.00014958 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00014958 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80983 0.00050 0.00001 -0.00075 -0.00074 2.80909 R2 3.06814 -0.00046 0.00026 0.00099 0.00125 3.06939 R3 3.14117 -0.00065 0.00003 0.00257 0.00260 3.14377 R4 3.06952 0.00096 0.00024 -0.00323 -0.00300 3.06652 R5 2.46245 0.00076 0.00003 0.00081 0.00083 2.46328 R6 2.60447 -0.00032 -0.00025 0.00329 0.00304 2.60751 R7 2.58499 0.00007 0.00030 -0.00536 -0.00506 2.57993 R8 2.73643 0.00062 -0.00013 -0.00222 -0.00235 2.73408 R9 2.76408 0.00010 0.00006 -0.00095 -0.00089 2.76319 R10 2.89289 0.00004 -0.00008 -0.00042 -0.00050 2.89239 R11 2.07090 0.00002 0.00004 -0.00007 -0.00003 2.07087 R12 2.06857 -0.00009 0.00008 0.00021 0.00029 2.06886 R13 2.28638 0.00032 -0.00008 0.00048 0.00040 2.28678 R14 2.55034 -0.00129 0.00013 0.00255 0.00268 2.55302 R15 1.83696 0.00009 0.00003 -0.00043 -0.00040 1.83656 R16 1.83520 0.00004 0.00003 -0.00055 -0.00053 1.83468 R17 1.91848 -0.00012 0.00009 -0.00102 -0.00093 1.91754 R18 1.90536 0.00009 0.00007 -0.00096 -0.00088 1.90447 R19 2.07305 0.00000 -0.00003 -0.00002 -0.00005 2.07300 R20 2.05598 -0.00003 0.00002 -0.00039 -0.00037 2.05561 R21 2.06832 0.00002 -0.00002 0.00099 0.00097 2.06930 R22 1.84505 -0.00012 -0.00001 -0.00035 -0.00035 1.84469 A1 2.10505 0.00020 0.00051 0.00170 0.00221 2.10726 A2 1.92902 -0.00011 -0.00019 -0.00016 -0.00035 1.92867 A3 1.95768 -0.00002 0.00011 -0.00087 -0.00076 1.95691 A4 1.84738 0.00007 -0.00047 -0.00248 -0.00295 1.84443 A5 1.78798 -0.00018 -0.00039 0.00056 0.00016 1.78814 A6 1.80960 0.00002 0.00041 0.00124 0.00165 1.81126 A7 2.28152 -0.00079 -0.00131 -0.00562 -0.00693 2.27460 A8 2.06841 0.00012 0.00007 -0.00043 -0.00037 2.06805 A9 2.17665 -0.00024 0.00012 -0.00105 -0.00094 2.17571 A10 2.03802 0.00013 -0.00020 0.00159 0.00138 2.03941 A11 2.10930 0.00018 -0.00060 0.00100 0.00039 2.10969 A12 2.08373 0.00025 -0.00025 0.00301 0.00275 2.08648 A13 2.06013 -0.00040 0.00058 -0.00251 -0.00194 2.05819 A14 2.01635 -0.00024 -0.00011 -0.00160 -0.00171 2.01464 A15 1.95939 -0.00046 0.00053 -0.00142 -0.00089 1.95849 A16 1.88014 0.00020 -0.00010 0.00109 0.00099 1.88113 A17 1.86729 0.00046 -0.00019 -0.00130 -0.00150 1.86579 A18 1.87752 -0.00019 0.00021 0.00229 0.00250 1.88002 A19 1.85521 0.00026 -0.00038 0.00138 0.00100 1.85621 A20 2.16621 0.00019 0.00015 0.00095 0.00110 2.16731 A21 1.95291 -0.00028 -0.00024 0.00149 0.00125 1.95416 A22 2.16386 0.00009 0.00005 -0.00232 -0.00227 2.16159 A23 1.88363 -0.00019 -0.00011 -0.00057 -0.00068 1.88296 A24 1.88743 -0.00009 -0.00010 -0.00023 -0.00033 1.88711 A25 2.00832 0.00000 -0.00019 0.00825 0.00726 2.01558 A26 2.13033 0.00020 -0.00079 0.01295 0.01136 2.14170 A27 2.04619 -0.00008 -0.00063 0.01051 0.00901 2.05520 A28 1.94354 -0.00006 0.00001 -0.00110 -0.00110 1.94245 A29 1.89673 -0.00004 0.00012 -0.00189 -0.00177 1.89496 A30 1.90091 0.00002 -0.00011 0.00212 0.00201 1.90292 A31 1.90250 0.00004 0.00002 0.00252 0.00255 1.90505 A32 1.90626 0.00005 0.00003 -0.00094 -0.00091 1.90535 A33 1.91378 0.00000 -0.00007 -0.00073 -0.00080 1.91297 A34 1.86453 0.00004 0.00003 -0.00025 -0.00022 1.86431 D1 1.74583 -0.00008 -0.00637 -0.01207 -0.01844 1.72739 D2 -0.45779 -0.00015 -0.00607 -0.01084 -0.01690 -0.47469 D3 -2.34845 -0.00013 -0.00622 -0.01159 -0.01780 -2.36625 D4 0.34032 -0.00011 0.00033 0.01023 0.01056 0.35089 D5 2.64731 0.00013 0.00049 0.01041 0.01091 2.65821 D6 -1.76077 -0.00004 0.00006 0.01063 0.01068 -1.75008 D7 -0.12718 0.00012 -0.00221 -0.00816 -0.01037 -0.13755 D8 -2.40947 0.00001 -0.00264 -0.01014 -0.01277 -2.42225 D9 1.95437 -0.00001 -0.00213 -0.00805 -0.01018 1.94419 D10 -3.02964 -0.00006 0.00287 0.01077 0.01364 -3.01599 D11 0.09631 0.00008 0.00209 0.01958 0.02167 0.11798 D12 3.05796 0.00003 0.00025 0.02846 0.02871 3.08667 D13 0.18225 -0.00005 0.00134 0.02236 0.02370 0.20595 D14 -0.06924 -0.00009 0.00097 0.02037 0.02134 -0.04790 D15 -2.94494 -0.00017 0.00205 0.01427 0.01632 -2.92862 D16 0.24003 -0.00020 0.00238 -0.01136 -0.00912 0.23091 D17 2.90635 0.00005 -0.00173 0.06304 0.06146 2.96780 D18 -2.91695 -0.00006 0.00161 -0.00270 -0.00124 -2.91819 D19 -0.25064 0.00018 -0.00250 0.07170 0.06934 -0.18130 D20 -1.10954 -0.00042 0.00685 -0.01538 -0.00853 -1.11806 D21 1.03811 -0.00036 0.00694 -0.01963 -0.01268 1.02543 D22 3.07473 -0.00018 0.00672 -0.01808 -0.01136 3.06337 D23 1.76967 -0.00025 0.00566 -0.00855 -0.00290 1.76677 D24 -2.36587 -0.00019 0.00575 -0.01280 -0.00705 -2.37292 D25 -0.32925 0.00000 0.00553 -0.01125 -0.00573 -0.33498 D26 1.58248 0.00013 -0.00303 0.05104 0.04802 1.63050 D27 -0.51337 0.00015 -0.00314 0.04982 0.04668 -0.46669 D28 -2.59747 0.00016 -0.00306 0.05057 0.04751 -2.54995 D29 -1.30068 -0.00003 -0.00179 0.04461 0.04282 -1.25786 D30 2.88666 -0.00001 -0.00190 0.04339 0.04148 2.92814 D31 0.80256 -0.00000 -0.00182 0.04414 0.04232 0.84488 D32 2.32684 -0.00028 -0.00277 -0.04368 -0.04645 2.28039 D33 -0.83603 -0.00002 -0.00447 -0.03739 -0.04185 -0.87788 D34 0.13125 0.00012 -0.00324 -0.03959 -0.04283 0.08841 D35 -3.03162 0.00038 -0.00493 -0.03330 -0.03823 -3.06986 D36 -1.85600 -0.00031 -0.00281 -0.04163 -0.04444 -1.90044 D37 1.26432 -0.00006 -0.00450 -0.03534 -0.03985 1.22447 D38 3.11961 -0.00020 0.00110 -0.00089 0.00022 3.11983 D39 -0.04322 0.00006 -0.00059 0.00544 0.00485 -0.03838 Item Value Threshold Converged? Maximum Force 0.001291 0.002500 YES RMS Force 0.000285 0.001667 YES Maximum Displacement 0.103196 0.010000 NO RMS Displacement 0.032661 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.486508 0.000000 3 N 2.704802 1.624250 0.000000 4 C 3.665119 2.660365 1.303513 0.000000 5 N 4.792046 3.880835 2.306302 1.379836 0.000000 6 C 5.979143 5.111939 3.636710 2.458913 1.446815 7 C 6.147544 5.573390 4.311279 3.128813 2.517502 8 O 6.793934 6.228454 5.133269 3.894631 3.525954 9 O 2.590330 1.663613 2.620342 3.038493 4.408470 10 O 2.580664 1.622735 2.531438 3.699612 4.724512 11 N 4.064481 3.136204 2.363709 1.365240 2.338686 12 C 5.055266 4.311709 2.736897 2.455997 1.462216 13 O 5.924034 5.629461 4.414616 3.493698 2.871634 14 H 6.416658 5.391782 4.026022 2.790383 2.119672 15 H 6.788531 5.935637 4.369886 3.338769 2.063796 16 H 2.557279 2.169153 3.409860 3.866825 5.246300 17 H 2.530498 2.134476 3.277828 4.508697 5.528464 18 H 3.713987 2.775527 2.558133 2.021298 3.230273 19 H 5.050515 4.140213 3.269295 2.089638 2.568522 20 H 5.147039 4.702868 3.259756 3.014773 2.122844 21 H 4.496303 3.726742 2.291754 2.547381 2.081966 22 H 6.094777 5.254765 3.662542 3.289960 2.093150 23 H 6.307843 6.170960 5.119461 4.217869 3.775027 6 7 8 9 10 6 C 0.000000 7 C 1.530587 0.000000 8 O 2.426527 1.210111 0.000000 9 O 5.333975 5.691688 6.047920 0.000000 10 O 6.054419 6.802759 7.522539 2.585864 0.000000 11 N 2.739668 3.007033 3.349955 2.782403 4.345318 12 C 2.492570 3.471757 4.631094 5.268722 4.901642 13 O 2.390565 1.351001 2.260724 6.050717 6.917552 14 H 1.095860 2.125770 2.531045 5.315848 6.248971 15 H 1.094796 2.135688 3.038980 6.308858 6.745406 16 H 6.134804 6.326411 6.604412 0.971864 3.061844 17 H 6.886631 7.551545 8.285246 3.152203 0.970869 18 H 3.742438 3.965436 4.175129 1.952895 3.972738 19 H 2.402529 2.545185 2.623961 3.655834 5.291658 20 H 2.883866 3.415923 4.621796 5.758992 5.468949 21 H 3.384578 4.379761 5.499161 4.893014 4.059270 22 H 2.680122 3.858415 4.981617 6.133336 5.666008 23 H 3.225888 1.881812 2.308858 6.487052 7.565979 11 12 13 14 15 11 N 0.000000 12 C 3.676349 0.000000 13 O 3.677048 3.350845 0.000000 14 H 2.706907 3.326325 3.291459 0.000000 15 H 3.809025 2.508542 2.717153 1.753587 0.000000 16 H 3.504239 6.080208 6.605295 6.141837 7.135913 17 H 5.146326 5.585580 7.548141 7.146086 7.565632 18 H 1.014719 4.470904 4.582270 3.609866 4.804046 19 H 1.007803 4.018975 3.522893 2.103891 3.479184 20 H 4.136233 1.096983 2.873338 3.897752 2.831733 21 H 3.902997 1.087779 4.240191 4.077887 3.523618 22 H 4.412976 1.095024 3.873840 3.392272 2.276665 23 H 4.182788 4.300082 0.976170 3.994814 3.581065 16 17 18 19 20 16 H 0.000000 17 H 3.371831 0.000000 18 H 2.613425 4.728604 0.000000 19 H 4.337001 6.122227 1.731407 0.000000 20 H 6.469148 6.039077 4.950477 4.470288 0.000000 21 H 5.693821 4.688273 4.506801 4.455481 1.780330 22 H 6.996197 6.384302 5.248332 4.585922 1.786416 23 H 6.934351 8.150828 4.999736 3.970559 3.751053 21 22 23 21 H 0.000000 22 H 1.783730 0.000000 23 H 5.145605 4.844242 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.828833 -0.326068 1.645508 2 15 0 -2.414718 -0.094005 0.236835 3 7 0 -1.006173 0.639357 -0.104297 4 6 0 0.146849 0.135044 -0.443939 5 7 0 1.233915 0.980063 -0.534355 6 6 0 2.550921 0.465438 -0.840839 7 6 0 3.144927 -0.483691 0.202717 8 8 0 3.631411 -1.560874 -0.056855 9 8 0 -2.391311 -1.527329 -0.607346 10 8 0 -3.487528 0.814437 -0.573769 11 7 0 0.367930 -1.185019 -0.713076 12 6 0 1.135945 2.340038 -0.006199 13 8 0 3.081099 0.032414 1.449619 14 1 0 2.576763 -0.060985 -1.801630 15 1 0 3.229040 1.319324 -0.938872 16 1 0 -2.944877 -2.165648 -0.127104 17 1 0 -4.269487 0.932915 -0.010661 18 1 0 -0.465197 -1.750161 -0.840229 19 1 0 1.229456 -1.522550 -1.112466 20 1 0 1.497691 2.392751 1.028079 21 1 0 0.093369 2.648946 -0.035791 22 1 0 1.735521 3.009904 -0.631391 23 1 0 3.458228 -0.636839 2.051934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4104953 0.3623340 0.3359080 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1003.3595725186 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.25918566 A.U. after 12 cycles Convg = 0.6108D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002360981 RMS 0.000521968 Step number 34 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.17D+00 RLast= 1.92D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00004 0.00254 0.00276 0.00502 0.01236 Eigenvalues --- 0.02064 0.02329 0.02836 0.03159 0.03781 Eigenvalues --- 0.04173 0.04688 0.04931 0.05382 0.05911 Eigenvalues --- 0.07697 0.07854 0.08060 0.11007 0.13184 Eigenvalues --- 0.14059 0.15377 0.15487 0.15868 0.16015 Eigenvalues --- 0.16076 0.16154 0.16345 0.16492 0.16871 Eigenvalues --- 0.17466 0.19849 0.21829 0.22701 0.24072 Eigenvalues --- 0.24713 0.25329 0.27108 0.28027 0.33889 Eigenvalues --- 0.34264 0.34543 0.34564 0.34968 0.37274 Eigenvalues --- 0.40407 0.42603 0.46451 0.48815 0.52130 Eigenvalues --- 0.56287 0.60598 0.61717 0.62649 0.65105 Eigenvalues --- 0.75647 0.76764 0.77866 0.84613 0.93529 Eigenvalues --- 0.95307 1.01688 2.283361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.27949 -0.55434 0.27484 Cosine: 0.670 > 0.500 Length: 1.542 GDIIS step was calculated using 3 of the last 34 vectors. Iteration 1 RMS(Cart)= 0.04216354 RMS(Int)= 0.00114767 Iteration 2 RMS(Cart)= 0.00123845 RMS(Int)= 0.00018664 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00018663 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80909 0.00114 -0.00009 -0.00051 -0.00060 2.80849 R2 3.06939 -0.00051 0.00019 0.00094 0.00114 3.07052 R3 3.14377 -0.00102 0.00027 0.00239 0.00267 3.14644 R4 3.06652 0.00183 -0.00032 -0.00292 -0.00324 3.06328 R5 2.46328 0.00144 0.00004 0.00128 0.00132 2.46460 R6 2.60751 -0.00081 0.00034 0.00279 0.00313 2.61064 R7 2.57993 0.00070 -0.00034 -0.00543 -0.00577 2.57416 R8 2.73408 0.00131 -0.00024 -0.00180 -0.00204 2.73205 R9 2.76319 0.00027 -0.00005 -0.00088 -0.00092 2.76226 R10 2.89239 0.00010 -0.00004 -0.00061 -0.00065 2.89174 R11 2.07087 0.00000 -0.00007 -0.00017 -0.00024 2.07064 R12 2.06886 -0.00019 0.00004 0.00027 0.00031 2.06918 R13 2.28678 0.00055 0.00004 0.00053 0.00057 2.28735 R14 2.55302 -0.00236 0.00023 0.00243 0.00267 2.55569 R15 1.83656 0.00033 -0.00005 -0.00029 -0.00034 1.83622 R16 1.83468 0.00032 -0.00006 -0.00044 -0.00050 1.83418 R17 1.91754 0.00005 -0.00007 -0.00102 -0.00109 1.91645 R18 1.90447 0.00030 -0.00005 -0.00087 -0.00092 1.90356 R19 2.07300 0.00004 -0.00002 -0.00012 -0.00014 2.07285 R20 2.05561 0.00003 -0.00003 -0.00036 -0.00038 2.05522 R21 2.06930 -0.00009 0.00009 0.00106 0.00115 2.07045 R22 1.84469 0.00011 -0.00005 -0.00027 -0.00032 1.84437 A1 2.10726 0.00005 0.00023 0.00223 0.00246 2.10972 A2 1.92867 -0.00034 -0.00002 -0.00043 -0.00045 1.92822 A3 1.95691 0.00011 -0.00004 -0.00104 -0.00107 1.95584 A4 1.84443 0.00098 -0.00035 -0.00211 -0.00247 1.84196 A5 1.78814 -0.00049 -0.00004 0.00006 0.00002 1.78817 A6 1.81126 -0.00033 0.00021 0.00121 0.00142 1.81268 A7 2.27460 0.00112 -0.00072 -0.00647 -0.00718 2.26741 A8 2.06805 -0.00041 -0.00011 -0.00021 -0.00033 2.06771 A9 2.17571 0.00061 -0.00002 -0.00087 -0.00091 2.17480 A10 2.03941 -0.00020 0.00014 0.00114 0.00126 2.04067 A11 2.10969 0.00028 0.00023 -0.00001 0.00021 2.10990 A12 2.08648 0.00031 0.00005 0.00391 0.00395 2.09043 A13 2.05819 -0.00053 -0.00048 -0.00141 -0.00190 2.05630 A14 2.01464 -0.00016 0.00016 -0.00356 -0.00341 2.01122 A15 1.95849 -0.00071 -0.00003 -0.00217 -0.00221 1.95629 A16 1.88113 0.00022 0.00024 0.00120 0.00144 1.88257 A17 1.86579 0.00067 -0.00030 -0.00100 -0.00130 1.86448 A18 1.88002 -0.00038 0.00011 0.00315 0.00327 1.88329 A19 1.85621 0.00040 -0.00021 0.00316 0.00295 1.85915 A20 2.16731 0.00013 -0.00017 0.00205 0.00187 2.16918 A21 1.95416 -0.00045 0.00036 0.00040 0.00075 1.95491 A22 2.16159 0.00033 -0.00019 -0.00235 -0.00254 2.15905 A23 1.88296 -0.00004 -0.00002 -0.00118 -0.00120 1.88176 A24 1.88711 0.00007 -0.00000 -0.00051 -0.00051 1.88660 A25 2.01558 0.00001 0.00031 0.00771 0.00700 2.02258 A26 2.14170 0.00017 0.00035 0.01314 0.01247 2.15417 A27 2.05520 -0.00004 0.00024 0.01024 0.00942 2.06462 A28 1.94245 -0.00005 -0.00007 -0.00157 -0.00165 1.94080 A29 1.89496 -0.00004 -0.00007 -0.00219 -0.00226 1.89270 A30 1.90292 -0.00000 0.00016 0.00240 0.00256 1.90548 A31 1.90505 0.00000 0.00017 0.00306 0.00323 1.90828 A32 1.90535 0.00006 -0.00007 -0.00085 -0.00092 1.90443 A33 1.91297 0.00003 -0.00012 -0.00085 -0.00097 1.91200 A34 1.86431 0.00001 -0.00008 -0.00021 -0.00029 1.86402 D1 1.72739 -0.00003 -0.00187 -0.01580 -0.01767 1.70972 D2 -0.47469 -0.00051 -0.00169 -0.01494 -0.01664 -0.49133 D3 -2.36625 -0.00028 -0.00179 -0.01560 -0.01739 -2.38364 D4 0.35089 -0.00030 0.00130 0.00955 0.01084 0.36173 D5 2.65821 0.00026 0.00131 0.01050 0.01181 2.67003 D6 -1.75008 -0.00007 0.00123 0.01029 0.01152 -1.73857 D7 -0.13755 0.00018 -0.00163 -0.00648 -0.00811 -0.14567 D8 -2.42225 0.00041 -0.00187 -0.00866 -0.01053 -2.43278 D9 1.94419 -0.00037 -0.00155 -0.00679 -0.00834 1.93585 D10 -3.01599 -0.00015 0.00068 0.01367 0.01436 -3.00164 D11 0.11798 0.00001 0.00168 0.02256 0.02424 0.14222 D12 3.08667 0.00002 0.00075 0.03628 0.03704 3.12372 D13 0.20595 -0.00016 0.00166 0.02541 0.02706 0.23301 D14 -0.04790 -0.00013 -0.00017 0.02809 0.02793 -0.01996 D15 -2.92862 -0.00031 0.00074 0.01722 0.01795 -2.91067 D16 0.23091 -0.00034 -0.00111 -0.01407 -0.01531 0.21560 D17 2.96780 0.00002 0.00360 0.07300 0.07674 3.04454 D18 -2.91819 -0.00019 -0.00013 -0.00532 -0.00558 -2.92377 D19 -0.18130 0.00018 0.00458 0.08175 0.08647 -0.09482 D20 -1.11806 -0.00070 -0.00307 -0.01239 -0.01546 -1.13353 D21 1.02543 -0.00050 -0.00337 -0.01838 -0.02174 1.00369 D22 3.06337 -0.00027 -0.00350 -0.01501 -0.01850 3.04487 D23 1.76677 -0.00040 -0.00389 -0.00092 -0.00483 1.76194 D24 -2.37292 -0.00020 -0.00419 -0.00691 -0.01110 -2.38402 D25 -0.33498 0.00003 -0.00432 -0.00354 -0.00787 -0.34285 D26 1.63050 0.00017 0.00288 0.05843 0.06132 1.69181 D27 -0.46669 0.00023 0.00276 0.05703 0.05979 -0.40690 D28 -2.54995 0.00022 0.00285 0.05796 0.06081 -2.48914 D29 -1.25786 -0.00012 0.00366 0.04770 0.05136 -1.20650 D30 2.92814 -0.00007 0.00353 0.04630 0.04984 2.97798 D31 0.84488 -0.00007 0.00363 0.04723 0.05085 0.89573 D32 2.28039 -0.00042 0.00343 -0.06534 -0.06190 2.21849 D33 -0.87788 -0.00004 0.00392 -0.05882 -0.05489 -0.93278 D34 0.08841 0.00009 0.00360 -0.05913 -0.05554 0.03287 D35 -3.06986 0.00047 0.00408 -0.05262 -0.04854 -3.11839 D36 -1.90044 -0.00052 0.00393 -0.06378 -0.05986 -1.96030 D37 1.22447 -0.00014 0.00441 -0.05726 -0.05285 1.17162 D38 3.11983 -0.00035 0.00022 -0.00162 -0.00140 3.11843 D39 -0.03838 0.00003 0.00069 0.00492 0.00561 -0.03277 Item Value Threshold Converged? Maximum Force 0.002361 0.002500 YES RMS Force 0.000522 0.001667 YES Maximum Displacement 0.131352 0.010000 NO RMS Displacement 0.042186 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.486190 0.000000 3 N 2.706946 1.624852 0.000000 4 C 3.657576 2.657164 1.304212 0.000000 5 N 4.785848 3.880399 2.308102 1.381490 0.000000 6 C 5.979047 5.110780 3.638054 2.459539 1.445736 7 C 6.161365 5.583315 4.325720 3.132539 2.513591 8 O 6.756308 6.187015 5.105993 3.859506 3.505532 9 O 2.590864 1.665024 2.619499 3.032941 4.405166 10 O 2.578024 1.621019 2.530596 3.702607 4.733153 11 N 4.052097 3.127428 2.361040 1.362185 2.338409 12 C 5.051825 4.319244 2.746163 2.459807 1.461727 13 O 6.015168 5.712233 4.493035 3.549089 2.893031 14 H 6.401754 5.373984 4.010878 2.780724 2.117097 15 H 6.790692 5.935549 4.371149 3.339972 2.064041 16 H 2.558668 2.169457 3.411025 3.862851 5.244028 17 H 2.527348 2.132387 3.279790 4.511099 5.537876 18 H 3.704405 2.770100 2.559610 2.022429 3.232847 19 H 5.021137 4.134401 3.274040 2.093303 2.574262 20 H 5.206473 4.765758 3.320973 3.042003 2.121197 21 H 4.449073 3.709998 2.277624 2.537545 2.079750 22 H 6.070739 5.232119 3.640174 3.281611 2.095030 23 H 6.395966 6.247242 5.189703 4.261572 3.788074 6 7 8 9 10 6 C 0.000000 7 C 1.530242 0.000000 8 O 2.427654 1.210415 0.000000 9 O 5.324512 5.687207 5.984430 0.000000 10 O 6.055792 6.813410 7.483585 2.587085 0.000000 11 N 2.740676 3.006276 3.299960 2.769268 4.340176 12 C 2.489802 3.463678 4.616287 5.274097 4.926232 13 O 2.392008 1.352411 2.260724 6.117716 6.997557 14 H 1.095733 2.124393 2.529970 5.290184 6.231107 15 H 1.094961 2.137948 3.061555 6.300073 6.747976 16 H 6.129549 6.327853 6.544581 0.971685 3.056855 17 H 6.890464 7.565321 8.247154 3.149243 0.970604 18 H 3.741939 3.963527 4.116664 1.941058 3.969562 19 H 2.402422 2.491334 2.517845 3.651622 5.307762 20 H 2.857507 3.385420 4.587645 5.803480 5.549160 21 H 3.384568 4.359406 5.465288 4.887909 4.081088 22 H 2.698762 3.882782 5.009425 6.113351 5.645600 23 H 3.226656 1.882719 2.307546 6.546402 7.639282 11 12 13 14 15 11 N 0.000000 12 C 3.675029 0.000000 13 O 3.726596 3.353581 0.000000 14 H 2.701424 3.325717 3.293031 0.000000 15 H 3.810055 2.507906 2.697510 1.755551 0.000000 16 H 3.494370 6.084236 6.681316 6.120855 7.131330 17 H 5.138413 5.612040 7.635213 7.129787 7.572242 18 H 1.014140 4.475082 4.638332 3.599527 4.803709 19 H 1.007319 4.018744 3.496234 2.130957 3.483001 20 H 4.145950 1.096906 2.852531 3.874969 2.794776 21 H 3.890549 1.087577 4.229283 4.087105 3.532105 22 H 4.409926 1.095634 3.898059 3.405757 2.306307 23 H 4.221665 4.297988 0.976001 3.995434 3.568420 16 17 18 19 20 16 H 0.000000 17 H 3.360969 0.000000 18 H 2.604094 4.720884 0.000000 19 H 4.325492 6.129148 1.735397 0.000000 20 H 6.515762 6.127559 4.972826 4.446941 0.000000 21 H 5.679824 4.704688 4.500982 4.456707 1.782146 22 H 6.977507 6.367557 5.243355 4.603867 1.786268 23 H 7.004558 8.231903 5.045778 3.922859 3.729215 21 22 23 21 H 0.000000 22 H 1.783452 0.000000 23 H 5.123999 4.869391 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.834218 -0.292188 1.649445 2 15 0 -2.420281 -0.085306 0.237136 3 7 0 -1.014704 0.646896 -0.121161 4 6 0 0.141361 0.131114 -0.434928 5 7 0 1.232887 0.972191 -0.533291 6 6 0 2.543046 0.453205 -0.856233 7 6 0 3.148405 -0.486320 0.188981 8 8 0 3.573037 -1.593476 -0.053913 9 8 0 -2.388041 -1.536252 -0.578964 10 8 0 -3.496844 0.801152 -0.589247 11 7 0 0.357855 -1.191429 -0.678972 12 6 0 1.148718 2.334745 -0.010790 13 8 0 3.165679 0.070394 1.421372 14 1 0 2.548715 -0.087031 -1.809514 15 1 0 3.221177 1.304422 -0.976680 16 1 0 -2.946504 -2.164214 -0.091156 17 1 0 -4.281901 0.919485 -0.030897 18 1 0 -0.472488 -1.761557 -0.797146 19 1 0 1.239328 -1.559683 -0.998478 20 1 0 1.574478 2.399727 0.998026 21 1 0 0.101646 2.627098 0.020727 22 1 0 1.698013 3.009929 -0.676233 23 1 0 3.543404 -0.595689 2.026546 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4146132 0.3616658 0.3346184 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1003.2185392871 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.25927473 A.U. after 12 cycles Convg = 0.8809D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003372228 RMS 0.000864856 Step number 35 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.36D+00 RLast= 2.42D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00000 0.00095 0.00266 0.00479 0.01251 Eigenvalues --- 0.01995 0.02565 0.02740 0.03232 0.03683 Eigenvalues --- 0.04181 0.04642 0.04899 0.05373 0.06102 Eigenvalues --- 0.07015 0.07790 0.08065 0.10794 0.13054 Eigenvalues --- 0.13756 0.15053 0.15541 0.15869 0.15913 Eigenvalues --- 0.16016 0.16121 0.16402 0.16521 0.16569 Eigenvalues --- 0.17310 0.19659 0.21951 0.22713 0.24114 Eigenvalues --- 0.24724 0.25158 0.26539 0.27823 0.33900 Eigenvalues --- 0.34261 0.34543 0.34577 0.35008 0.37113 Eigenvalues --- 0.40370 0.42582 0.44607 0.48554 0.50270 Eigenvalues --- 0.55799 0.61377 0.62239 0.64475 0.65521 Eigenvalues --- 0.75598 0.76707 0.77806 0.85210 0.90568 Eigenvalues --- 0.95055 1.01603 67.214351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.643 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.58641 -0.58641 Cosine: 0.643 > 0.500 Length: 1.820 GDIIS step was calculated using 2 of the last 35 vectors. Iteration 1 RMS(Cart)= 0.09890213 RMS(Int)= 0.00698149 Iteration 2 RMS(Cart)= 0.00789648 RMS(Int)= 0.00177612 Iteration 3 RMS(Cart)= 0.00008034 RMS(Int)= 0.00177450 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00177450 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80849 0.00176 -0.00035 -0.00058 -0.00093 2.80756 R2 3.07052 -0.00049 0.00067 0.00212 0.00279 3.07332 R3 3.14644 -0.00143 0.00156 0.00613 0.00769 3.15413 R4 3.06328 0.00285 -0.00190 -0.00444 -0.00635 3.05694 R5 2.46460 0.00199 0.00077 0.00674 0.00751 2.47212 R6 2.61064 -0.00131 0.00183 0.00491 0.00675 2.61739 R7 2.57416 0.00159 -0.00338 -0.01266 -0.01604 2.55811 R8 2.73205 0.00205 -0.00120 -0.00306 -0.00426 2.72779 R9 2.76226 0.00039 -0.00054 -0.00124 -0.00179 2.76048 R10 2.89174 0.00021 -0.00038 -0.00033 -0.00072 2.89102 R11 2.07064 -0.00002 -0.00014 -0.00215 -0.00229 2.06834 R12 2.06918 -0.00034 0.00018 0.00086 0.00104 2.07021 R13 2.28735 0.00083 0.00034 0.00151 0.00184 2.28920 R14 2.55569 -0.00337 0.00156 0.00227 0.00383 2.55952 R15 1.83622 0.00054 -0.00020 -0.00038 -0.00058 1.83564 R16 1.83418 0.00058 -0.00029 -0.00133 -0.00162 1.83255 R17 1.91645 0.00029 -0.00064 -0.00280 -0.00344 1.91301 R18 1.90356 0.00067 -0.00054 -0.00153 -0.00207 1.90149 R19 2.07285 0.00007 -0.00008 -0.00136 -0.00144 2.07141 R20 2.05522 0.00014 -0.00022 -0.00070 -0.00092 2.05430 R21 2.07045 -0.00022 0.00068 0.00326 0.00393 2.07438 R22 1.84437 0.00035 -0.00019 -0.00168 -0.00187 1.84250 A1 2.10972 -0.00017 0.00144 0.01076 0.01220 2.12192 A2 1.92822 -0.00055 -0.00026 -0.00453 -0.00479 1.92344 A3 1.95584 0.00027 -0.00063 -0.00377 -0.00439 1.95144 A4 1.84196 0.00184 -0.00145 -0.00385 -0.00528 1.83668 A5 1.78817 -0.00073 0.00001 -0.00365 -0.00363 1.78454 A6 1.81268 -0.00069 0.00083 0.00464 0.00548 1.81816 A7 2.26741 0.00326 -0.00421 -0.02870 -0.03291 2.23450 A8 2.06771 -0.00127 -0.00020 -0.00163 -0.00203 2.06568 A9 2.17480 0.00172 -0.00053 -0.00083 -0.00157 2.17324 A10 2.04067 -0.00046 0.00074 0.00241 0.00294 2.04361 A11 2.10990 0.00061 0.00012 0.00027 0.00035 2.11025 A12 2.09043 0.00015 0.00232 0.00905 0.01134 2.10178 A13 2.05630 -0.00068 -0.00111 -0.00727 -0.00844 2.04786 A14 2.01122 -0.00010 -0.00200 -0.00906 -0.01117 2.00006 A15 1.95629 -0.00092 -0.00129 -0.01085 -0.01229 1.94399 A16 1.88257 0.00023 0.00085 0.00897 0.00987 1.89244 A17 1.86448 0.00092 -0.00077 -0.00312 -0.00410 1.86038 A18 1.88329 -0.00059 0.00192 0.00719 0.00914 1.89243 A19 1.85915 0.00050 0.00173 0.00888 0.01065 1.86980 A20 2.16918 -0.00004 0.00110 0.00249 0.00351 2.17269 A21 1.95491 -0.00043 0.00044 0.00319 0.00356 1.95847 A22 2.15905 0.00047 -0.00149 -0.00553 -0.00709 2.15196 A23 1.88176 0.00016 -0.00070 -0.00908 -0.00979 1.87197 A24 1.88660 0.00025 -0.00030 -0.00412 -0.00442 1.88217 A25 2.02258 0.00012 0.00410 0.01501 0.00914 2.03172 A26 2.15417 0.00003 0.00731 0.02274 0.02009 2.17426 A27 2.06462 -0.00000 0.00552 0.01543 0.01096 2.07558 A28 1.94080 -0.00004 -0.00097 -0.00616 -0.00712 1.93368 A29 1.89270 -0.00004 -0.00133 -0.00455 -0.00587 1.88682 A30 1.90548 0.00003 0.00150 0.00632 0.00783 1.91331 A31 1.90828 -0.00004 0.00189 0.00830 0.01018 1.91846 A32 1.90443 0.00006 -0.00054 -0.00017 -0.00070 1.90373 A33 1.91200 0.00003 -0.00057 -0.00379 -0.00435 1.90766 A34 1.86402 0.00004 -0.00017 -0.00040 -0.00057 1.86345 D1 1.70972 -0.00003 -0.01036 -0.06092 -0.07129 1.63844 D2 -0.49133 -0.00087 -0.00976 -0.05933 -0.06907 -0.56040 D3 -2.38364 -0.00044 -0.01020 -0.06179 -0.07200 -2.45564 D4 0.36173 -0.00045 0.00636 0.02729 0.03364 0.39537 D5 2.67003 0.00034 0.00693 0.03496 0.04190 2.71192 D6 -1.73857 -0.00008 0.00675 0.03135 0.03810 -1.70047 D7 -0.14567 0.00022 -0.00476 -0.02833 -0.03309 -0.17876 D8 -2.43278 0.00080 -0.00618 -0.03676 -0.04294 -2.47572 D9 1.93585 -0.00072 -0.00489 -0.03286 -0.03775 1.89810 D10 -3.00164 -0.00020 0.00842 0.02823 0.03669 -2.96494 D11 0.14222 0.00002 0.01421 0.06058 0.07475 0.21697 D12 3.12372 -0.00006 0.02172 0.05785 0.07964 -3.07983 D13 0.23301 -0.00035 0.01587 0.04931 0.06514 0.29815 D14 -0.01996 -0.00025 0.01638 0.02799 0.04441 0.02445 D15 -2.91067 -0.00055 0.01053 0.01945 0.02992 -2.88075 D16 0.21560 -0.00055 -0.00898 -0.04508 -0.05433 0.16127 D17 3.04454 -0.00001 0.04500 0.15079 0.19604 -3.04260 D18 -2.92377 -0.00034 -0.00327 -0.01318 -0.01671 -2.94047 D19 -0.09482 0.00020 0.05071 0.18269 0.23367 0.13885 D20 -1.13353 -0.00105 -0.00907 -0.09170 -0.10080 -1.23432 D21 1.00369 -0.00064 -0.01275 -0.11185 -0.12448 0.87922 D22 3.04487 -0.00041 -0.01085 -0.10163 -0.11245 2.93242 D23 1.76194 -0.00066 -0.00283 -0.08106 -0.08401 1.67794 D24 -2.38402 -0.00024 -0.00651 -0.10122 -0.10769 -2.49171 D25 -0.34285 -0.00001 -0.00461 -0.09100 -0.09566 -0.43851 D26 1.69181 0.00024 0.03596 0.13122 0.16719 1.85900 D27 -0.40690 0.00033 0.03506 0.12767 0.16273 -0.24417 D28 -2.48914 0.00031 0.03566 0.13125 0.16692 -2.32223 D29 -1.20650 -0.00023 0.03012 0.12196 0.15207 -1.05443 D30 2.97798 -0.00013 0.02922 0.11840 0.14761 3.12559 D31 0.89573 -0.00016 0.02982 0.12199 0.15180 1.04753 D32 2.21849 -0.00055 -0.03630 0.00195 -0.03433 2.18416 D33 -0.93278 -0.00004 -0.03219 0.01899 -0.01315 -0.94592 D34 0.03287 0.00001 -0.03257 0.02501 -0.00761 0.02526 D35 -3.11839 0.00051 -0.02846 0.04204 0.01358 -3.10482 D36 -1.96030 -0.00074 -0.03510 0.01286 -0.02228 -1.98258 D37 1.17162 -0.00024 -0.03099 0.02989 -0.00109 1.17053 D38 3.11843 -0.00051 -0.00082 0.00066 -0.00010 3.11833 D39 -0.03277 -0.00002 0.00329 0.01763 0.02086 -0.01191 Item Value Threshold Converged? Maximum Force 0.003372 0.002500 NO RMS Force 0.000865 0.001667 YES Maximum Displacement 0.311038 0.010000 NO RMS Displacement 0.101196 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.485698 0.000000 3 N 2.717121 1.626329 0.000000 4 C 3.625695 2.641516 1.308188 0.000000 5 N 4.764451 3.874215 2.313182 1.385061 0.000000 6 C 5.959236 5.098967 3.640867 2.460892 1.443483 7 C 6.181579 5.621391 4.376070 3.170032 2.502464 8 O 6.721149 6.185408 5.127415 3.868399 3.487315 9 O 2.589610 1.669094 2.618655 3.014219 4.389957 10 O 2.570977 1.617661 2.525445 3.712779 4.757270 11 N 3.994526 3.092459 2.356015 1.353695 2.336356 12 C 5.056352 4.340242 2.771386 2.470093 1.460782 13 O 6.124179 5.822508 4.599720 3.629147 2.890177 14 H 6.303212 5.289998 3.953884 2.725618 2.105629 15 H 6.797484 5.928932 4.372873 3.341420 2.069684 16 H 2.553439 2.165958 3.414064 3.846520 5.231507 17 H 2.516646 2.125664 3.285103 4.517258 5.565998 18 H 3.638547 2.731728 2.555954 2.018981 3.234397 19 H 4.895674 4.086779 3.276157 2.095465 2.591097 20 H 5.374435 4.925483 3.473910 3.111467 2.114755 21 H 4.365737 3.691274 2.266973 2.519761 2.074302 22 H 6.007374 5.161002 3.567940 3.253719 2.101419 23 H 6.517537 6.371762 5.304758 4.342665 3.781065 6 7 8 9 10 6 C 0.000000 7 C 1.529863 0.000000 8 O 2.430352 1.211391 0.000000 9 O 5.293453 5.728836 5.988779 0.000000 10 O 6.066506 6.862523 7.504392 2.593237 0.000000 11 N 2.743354 3.078030 3.341356 2.728162 4.329552 12 C 2.480716 3.401892 4.557368 5.285032 4.985420 13 O 2.396172 1.354440 2.259098 6.239521 7.097596 14 H 1.094520 2.120087 2.528947 5.170938 6.187608 15 H 1.095510 2.144816 3.077687 6.259872 6.751425 16 H 6.106754 6.382633 6.556890 0.971381 3.038901 17 H 6.904753 7.611254 8.254232 3.135262 0.969745 18 H 3.742187 4.036512 4.160371 1.895074 3.955517 19 H 2.430294 2.486940 2.480837 3.613052 5.330957 20 H 2.776774 3.239046 4.439680 5.917969 5.738144 21 H 3.379385 4.266071 5.370532 4.885561 4.154015 22 H 2.756749 3.910891 5.051264 6.043778 5.578174 23 H 3.228519 1.883378 2.302159 6.693926 7.750659 11 12 13 14 15 11 N 0.000000 12 C 3.672470 0.000000 13 O 3.847540 3.262577 0.000000 14 H 2.623137 3.338453 3.293148 0.000000 15 H 3.805917 2.525127 2.709311 1.761966 0.000000 16 H 3.458961 6.094371 6.826697 6.003975 7.104856 17 H 5.111874 5.685779 7.741217 7.082977 7.591607 18 H 1.012319 4.480167 4.769731 3.517225 4.793436 19 H 1.006225 4.014811 3.492275 2.148965 3.511647 20 H 4.176920 1.096143 2.678688 3.810874 2.728368 21 H 3.859531 1.087090 4.080383 4.118822 3.563569 22 H 4.396656 1.097714 3.892076 3.488788 2.401671 23 H 4.355590 4.200100 0.975011 3.992204 3.579189 16 17 18 19 20 16 H 0.000000 17 H 3.315299 0.000000 18 H 2.560926 4.682269 0.000000 19 H 4.265178 6.117803 1.738541 0.000000 20 H 6.641382 6.347244 5.028546 4.393324 0.000000 21 H 5.657086 4.777709 4.481124 4.434387 1.787530 22 H 6.912563 6.320470 5.218284 4.654027 1.786897 23 H 7.181210 8.346161 5.198042 3.904207 3.552895 21 22 23 21 H 0.000000 22 H 1.782015 0.000000 23 H 4.954717 4.860271 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.821480 -0.251119 1.662003 2 15 0 -2.430840 -0.061870 0.241129 3 7 0 -1.035401 0.665924 -0.168762 4 6 0 0.118593 0.107500 -0.429175 5 7 0 1.231572 0.922976 -0.550294 6 6 0 2.516992 0.374344 -0.911323 7 6 0 3.174932 -0.475728 0.177242 8 8 0 3.552023 -1.616479 0.022460 9 8 0 -2.408605 -1.530763 -0.551169 10 8 0 -3.524309 0.810104 -0.571775 11 7 0 0.300285 -1.218075 -0.634912 12 6 0 1.206151 2.290306 -0.036831 13 8 0 3.279049 0.188810 1.352851 14 1 0 2.444984 -0.258624 -1.801346 15 1 0 3.190147 1.202678 -1.158032 16 1 0 -2.983875 -2.135160 -0.053826 17 1 0 -4.307939 0.903917 -0.008278 18 1 0 -0.537756 -1.779045 -0.723174 19 1 0 1.196409 -1.659818 -0.754557 20 1 0 1.802835 2.373202 0.878934 21 1 0 0.172070 2.554475 0.169702 22 1 0 1.611682 2.975490 -0.792506 23 1 0 3.685426 -0.427797 1.989482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4387805 0.3578779 0.3314482 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1002.9388199839 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.25928578 A.U. after 13 cycles Convg = 0.5743D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012749975 RMS 0.002195868 Step number 36 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.81D-02 RLast= 6.03D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00027 0.00234 0.00279 0.00553 0.01258 Eigenvalues --- 0.01974 0.02543 0.02741 0.03130 0.03771 Eigenvalues --- 0.04154 0.04541 0.04908 0.05366 0.06162 Eigenvalues --- 0.07111 0.07807 0.08084 0.10676 0.12951 Eigenvalues --- 0.13735 0.15127 0.15507 0.15865 0.15914 Eigenvalues --- 0.15986 0.16170 0.16409 0.16525 0.16601 Eigenvalues --- 0.17315 0.19568 0.21910 0.22730 0.24197 Eigenvalues --- 0.24628 0.25100 0.26761 0.27825 0.33973 Eigenvalues --- 0.34301 0.34577 0.34584 0.35009 0.37133 Eigenvalues --- 0.40364 0.42772 0.43537 0.49335 0.50355 Eigenvalues --- 0.56278 0.61379 0.62363 0.64790 0.65075 Eigenvalues --- 0.75583 0.76701 0.77799 0.85247 0.90278 Eigenvalues --- 0.95282 1.01585 66.821551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.099 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.06614759 RMS(Int)= 0.00267597 Iteration 2 RMS(Cart)= 0.00339023 RMS(Int)= 0.00004134 Iteration 3 RMS(Cart)= 0.00001129 RMS(Int)= 0.00004077 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004077 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80756 0.00316 0.00000 -0.00014 -0.00014 2.80742 R2 3.07332 0.00107 0.00000 0.00315 0.00315 3.07647 R3 3.15413 -0.00215 0.00000 -0.00171 -0.00171 3.15242 R4 3.05694 0.00489 0.00000 -0.00358 -0.00358 3.05335 R5 2.47212 0.00252 0.00000 -0.00168 -0.00168 2.47044 R6 2.61739 -0.00429 0.00000 0.00124 0.00124 2.61863 R7 2.55811 0.00637 0.00000 0.00147 0.00147 2.55958 R8 2.72779 0.00345 0.00000 -0.00047 -0.00047 2.72731 R9 2.76048 0.00078 0.00000 -0.00039 -0.00039 2.76008 R10 2.89102 0.00053 0.00000 -0.00165 -0.00165 2.88937 R11 2.06834 -0.00001 0.00000 0.00089 0.00089 2.06923 R12 2.07021 -0.00046 0.00000 0.00036 0.00036 2.07057 R13 2.28920 0.00035 0.00000 -0.00020 -0.00020 2.28900 R14 2.55952 -0.00429 0.00000 0.00378 0.00378 2.56330 R15 1.83564 0.00113 0.00000 -0.00003 -0.00003 1.83561 R16 1.83255 0.00153 0.00000 0.00028 0.00028 1.83283 R17 1.91301 0.00172 0.00000 0.00029 0.00029 1.91329 R18 1.90149 0.00180 0.00000 -0.00007 -0.00007 1.90142 R19 2.07141 -0.00003 0.00000 0.00039 0.00039 2.07180 R20 2.05430 0.00063 0.00000 -0.00026 -0.00026 2.05404 R21 2.07438 -0.00084 0.00000 -0.00013 -0.00013 2.07425 R22 1.84250 0.00138 0.00000 0.00078 0.00078 1.84328 A1 2.12192 -0.00132 0.00000 -0.00045 -0.00045 2.12147 A2 1.92344 -0.00102 0.00000 0.00177 0.00177 1.92521 A3 1.95144 0.00093 0.00000 0.00096 0.00096 1.95241 A4 1.83668 0.00466 0.00000 -0.00249 -0.00249 1.83419 A5 1.78454 -0.00121 0.00000 -0.00081 -0.00081 1.78373 A6 1.81816 -0.00210 0.00000 0.00097 0.00097 1.81913 A7 2.23450 0.01275 0.00000 0.00075 0.00075 2.23525 A8 2.06568 -0.00383 0.00000 0.00215 0.00214 2.06782 A9 2.17324 0.00723 0.00000 -0.00055 -0.00055 2.17268 A10 2.04361 -0.00338 0.00000 -0.00138 -0.00139 2.04222 A11 2.11025 -0.00061 0.00000 -0.00242 -0.00245 2.10780 A12 2.10178 -0.00077 0.00000 0.00130 0.00127 2.10305 A13 2.04786 0.00151 0.00000 0.00377 0.00374 2.05160 A14 2.00006 0.00072 0.00000 -0.00107 -0.00107 1.99898 A15 1.94399 -0.00096 0.00000 0.00062 0.00062 1.94461 A16 1.89244 -0.00019 0.00000 -0.00307 -0.00307 1.88937 A17 1.86038 0.00071 0.00000 0.00010 0.00010 1.86048 A18 1.89243 -0.00054 0.00000 0.00221 0.00221 1.89464 A19 1.86980 0.00025 0.00000 0.00152 0.00152 1.87132 A20 2.17269 -0.00084 0.00000 0.00313 0.00313 2.17582 A21 1.95847 -0.00017 0.00000 -0.00316 -0.00316 1.95531 A22 2.15196 0.00100 0.00000 -0.00000 -0.00000 2.15196 A23 1.87197 0.00146 0.00000 0.00398 0.00398 1.87595 A24 1.88217 0.00111 0.00000 0.00189 0.00189 1.88406 A25 2.03172 0.00122 0.00000 -0.00131 -0.00154 2.03017 A26 2.17426 -0.00156 0.00000 0.00281 0.00258 2.17684 A27 2.07558 0.00039 0.00000 0.00061 0.00038 2.07596 A28 1.93368 0.00013 0.00000 0.00130 0.00130 1.93498 A29 1.88682 0.00047 0.00000 -0.00078 -0.00078 1.88604 A30 1.91331 -0.00016 0.00000 -0.00097 -0.00097 1.91234 A31 1.91846 -0.00044 0.00000 0.00057 0.00057 1.91903 A32 1.90373 0.00009 0.00000 -0.00062 -0.00062 1.90311 A33 1.90766 -0.00009 0.00000 0.00050 0.00050 1.90816 A34 1.86345 -0.00004 0.00000 -0.00094 -0.00094 1.86250 D1 1.63844 -0.00019 0.00000 -0.02420 -0.02419 1.61424 D2 -0.56040 -0.00216 0.00000 -0.02396 -0.02396 -0.58436 D3 -2.45564 -0.00094 0.00000 -0.02393 -0.02393 -2.47957 D4 0.39537 -0.00074 0.00000 0.00120 0.00120 0.39657 D5 2.71192 0.00034 0.00000 0.00001 0.00001 2.71194 D6 -1.70047 -0.00012 0.00000 -0.00139 -0.00139 -1.70186 D7 -0.17876 0.00023 0.00000 -0.00174 -0.00174 -0.18050 D8 -2.47572 0.00217 0.00000 -0.00121 -0.00121 -2.47693 D9 1.89810 -0.00177 0.00000 0.00145 0.00145 1.89955 D10 -2.96494 0.00014 0.00000 0.02166 0.02166 -2.94328 D11 0.21697 -0.00014 0.00000 0.01504 0.01504 0.23201 D12 -3.07983 -0.00015 0.00000 0.03821 0.03820 -3.04163 D13 0.29815 -0.00099 0.00000 0.02451 0.02452 0.32267 D14 0.02445 0.00036 0.00000 0.04435 0.04434 0.06879 D15 -2.88075 -0.00048 0.00000 0.03065 0.03066 -2.85010 D16 0.16127 -0.00073 0.00000 0.00316 0.00316 0.16442 D17 -3.04260 0.00024 0.00000 0.04330 0.04330 -2.99930 D18 -2.94047 -0.00100 0.00000 -0.00346 -0.00345 -2.94393 D19 0.13885 -0.00003 0.00000 0.03668 0.03669 0.17554 D20 -1.23432 -0.00084 0.00000 0.05221 0.05221 -1.18211 D21 0.87922 -0.00012 0.00000 0.05202 0.05203 0.93124 D22 2.93242 -0.00049 0.00000 0.05234 0.05235 2.98476 D23 1.67794 -0.00032 0.00000 0.06521 0.06521 1.74314 D24 -2.49171 0.00041 0.00000 0.06503 0.06502 -2.42669 D25 -0.43851 0.00003 0.00000 0.06535 0.06534 -0.37317 D26 1.85900 0.00013 0.00000 0.02435 0.02437 1.88337 D27 -0.24417 0.00029 0.00000 0.02336 0.02337 -0.22080 D28 -2.32223 0.00021 0.00000 0.02378 0.02379 -2.29844 D29 -1.05443 -0.00041 0.00000 0.01193 0.01192 -1.04251 D30 3.12559 -0.00025 0.00000 0.01094 0.01093 3.13652 D31 1.04753 -0.00033 0.00000 0.01135 0.01134 1.05887 D32 2.18416 -0.00068 0.00000 -0.14850 -0.14850 2.03566 D33 -0.94592 -0.00044 0.00000 -0.14579 -0.14579 -1.09171 D34 0.02526 -0.00045 0.00000 -0.14866 -0.14866 -0.12340 D35 -3.10482 -0.00021 0.00000 -0.14595 -0.14595 3.03242 D36 -1.98258 -0.00084 0.00000 -0.15154 -0.15154 -2.13412 D37 1.17053 -0.00060 0.00000 -0.14883 -0.14883 1.02170 D38 3.11833 -0.00058 0.00000 -0.00505 -0.00505 3.11328 D39 -0.01191 -0.00033 0.00000 -0.00240 -0.00240 -0.01432 Item Value Threshold Converged? Maximum Force 0.012750 0.002500 NO RMS Force 0.002196 0.001667 NO Maximum Displacement 0.347681 0.010000 NO RMS Displacement 0.067066 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.485625 0.000000 3 N 2.718194 1.627996 0.000000 4 C 3.617851 2.642751 1.307299 0.000000 5 N 4.752733 3.875498 2.314473 1.385719 0.000000 6 C 5.953855 5.099421 3.638970 2.459533 1.443233 7 C 6.162741 5.598178 4.365408 3.140770 2.500649 8 O 6.589317 6.043061 5.016595 3.749378 3.438867 9 O 2.590378 1.668188 2.616755 3.019315 4.396540 10 O 2.570154 1.615765 2.524447 3.717671 4.764868 11 N 3.984721 3.094916 2.355581 1.354473 2.336588 12 C 5.039177 4.342459 2.779418 2.471375 1.460573 13 O 6.243746 5.935763 4.718553 3.704609 2.955826 14 H 6.323573 5.305453 3.953037 2.742369 2.106206 15 H 6.778913 5.930150 4.372858 3.342835 2.067382 16 H 2.558681 2.167968 3.414661 3.849272 5.234821 17 H 2.517931 2.125384 3.285785 4.520636 5.570397 18 H 3.633990 2.735606 2.554430 2.018859 3.234656 19 H 4.867291 4.083042 3.275137 2.097528 2.595282 20 H 5.380415 4.948139 3.504322 3.122805 2.115651 21 H 4.333995 3.688465 2.274665 2.517881 2.073450 22 H 5.977854 5.147405 3.555674 3.247500 2.100488 23 H 6.607116 6.448993 5.391638 4.383836 3.824855 6 7 8 9 10 6 C 0.000000 7 C 1.528988 0.000000 8 O 2.431430 1.211287 0.000000 9 O 5.295922 5.676980 5.800891 0.000000 10 O 6.067544 6.842962 7.364985 2.592013 0.000000 11 N 2.740661 2.998738 3.147750 2.738602 4.339250 12 C 2.483146 3.436839 4.559403 5.292035 4.999397 13 O 2.394506 1.356441 2.260797 6.310376 7.217461 14 H 1.094991 2.119740 2.534431 5.201353 6.186540 15 H 1.095698 2.145825 3.124784 6.272748 6.763795 16 H 6.107718 6.327346 6.361499 0.971364 3.040861 17 H 6.905282 7.595364 8.117346 3.135859 0.969894 18 H 3.737136 3.954389 3.945704 1.906896 3.965800 19 H 2.438510 2.367325 2.244982 3.623538 5.343755 20 H 2.776421 3.294931 4.479399 5.937324 5.771003 21 H 3.380303 4.285145 5.337119 4.890110 4.173533 22 H 2.763876 3.958393 5.082830 6.040324 5.571346 23 H 3.227234 1.884779 2.303325 6.719204 7.835987 11 12 13 14 15 11 N 0.000000 12 C 3.669916 0.000000 13 O 3.857730 3.366588 0.000000 14 H 2.673963 3.324623 3.290999 0.000000 15 H 3.810757 2.512224 2.644211 1.763482 0.000000 16 H 3.463063 6.097083 6.894856 6.039221 7.112076 17 H 5.119506 5.693961 7.869500 7.084725 7.598397 18 H 1.012470 4.479726 4.786413 3.559333 4.799268 19 H 1.006186 4.009079 3.427058 2.253574 3.526980 20 H 4.174018 1.096347 2.800638 3.802255 2.683468 21 H 3.853949 1.086951 4.191276 4.109516 3.556782 22 H 4.396205 1.097648 3.983182 3.458379 2.413048 23 H 4.322991 4.291603 0.975421 3.992138 3.534824 16 17 18 19 20 16 H 0.000000 17 H 3.319862 0.000000 18 H 2.566060 4.692062 0.000000 19 H 4.263306 6.124250 1.738835 0.000000 20 H 6.657068 6.376653 5.030904 4.371521 0.000000 21 H 5.655175 4.787557 4.478796 4.423785 1.787941 22 H 6.906058 6.307819 5.216426 4.664627 1.786614 23 H 7.202272 8.441811 5.166820 3.790840 3.671284 21 22 23 21 H 0.000000 22 H 1.782165 0.000000 23 H 5.047077 4.951039 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.818475 -0.245184 1.657274 2 15 0 -2.429767 -0.063355 0.234978 3 7 0 -1.040088 0.675919 -0.180521 4 6 0 0.125181 0.130470 -0.412175 5 7 0 1.232210 0.957123 -0.518703 6 6 0 2.519158 0.422867 -0.894543 7 6 0 3.150382 -0.503261 0.145481 8 8 0 3.387533 -1.677844 -0.031528 9 8 0 -2.388695 -1.536432 -0.546819 10 8 0 -3.529295 0.790823 -0.584848 11 7 0 0.328266 -1.196188 -0.594751 12 6 0 1.193791 2.318917 0.007905 13 8 0 3.403834 0.139999 1.312490 14 1 0 2.458088 -0.148855 -1.826428 15 1 0 3.200360 1.262298 -1.073070 16 1 0 -2.956611 -2.147109 -0.048729 17 1 0 -4.315709 0.881711 -0.024502 18 1 0 -0.501492 -1.768190 -0.691753 19 1 0 1.231843 -1.634478 -0.656879 20 1 0 1.804883 2.404558 0.914111 21 1 0 0.159154 2.563861 0.233719 22 1 0 1.575519 3.016565 -0.748667 23 1 0 3.777462 -0.522873 1.922777 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4313010 0.3608200 0.3317329 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1003.5513221514 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.25935711 A.U. after 13 cycles Convg = 0.4721D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011406982 RMS 0.002312983 Step number 37 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.78D-01 RLast= 4.07D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00052 0.00258 0.00301 0.00515 0.01283 Eigenvalues --- 0.02002 0.02653 0.02886 0.03151 0.03835 Eigenvalues --- 0.04150 0.04558 0.05117 0.05404 0.06235 Eigenvalues --- 0.07340 0.07814 0.08101 0.10673 0.12965 Eigenvalues --- 0.13806 0.15149 0.15626 0.15864 0.15879 Eigenvalues --- 0.15996 0.16079 0.16395 0.16578 0.16637 Eigenvalues --- 0.17325 0.19574 0.21892 0.22808 0.24324 Eigenvalues --- 0.24858 0.24979 0.26342 0.27809 0.34014 Eigenvalues --- 0.34340 0.34553 0.34603 0.35014 0.37144 Eigenvalues --- 0.40305 0.42665 0.43565 0.49385 0.50359 Eigenvalues --- 0.55761 0.61370 0.62436 0.63947 0.65169 Eigenvalues --- 0.75573 0.76698 0.77798 0.85177 0.90287 Eigenvalues --- 0.95134 1.01526 65.689361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.970 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.07536625 RMS(Int)= 0.00329480 Iteration 2 RMS(Cart)= 0.00351820 RMS(Int)= 0.00066872 Iteration 3 RMS(Cart)= 0.00000737 RMS(Int)= 0.00066870 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00066870 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80742 0.00342 0.00000 0.00044 0.00044 2.80787 R2 3.07647 -0.00016 0.00000 -0.00209 -0.00209 3.07437 R3 3.15242 -0.00215 0.00000 -0.00337 -0.00337 3.14904 R4 3.05335 0.00593 0.00000 0.00636 0.00636 3.05971 R5 2.47044 0.00304 0.00000 -0.00164 -0.00164 2.46879 R6 2.61863 -0.00310 0.00000 -0.00596 -0.00596 2.61267 R7 2.55958 0.00523 0.00000 0.00716 0.00716 2.56675 R8 2.72731 0.00494 0.00000 0.00259 0.00259 2.72991 R9 2.76008 0.00067 0.00000 0.00122 0.00122 2.76130 R10 2.88937 0.00099 0.00000 0.00173 0.00173 2.89110 R11 2.06923 0.00007 0.00000 0.00119 0.00119 2.07043 R12 2.07057 -0.00108 0.00000 -0.00052 -0.00052 2.07005 R13 2.28900 0.00175 0.00000 -0.00140 -0.00140 2.28760 R14 2.56330 -0.00611 0.00000 -0.00430 -0.00430 2.55900 R15 1.83561 0.00108 0.00000 0.00007 0.00007 1.83568 R16 1.83283 0.00132 0.00000 0.00017 0.00017 1.83300 R17 1.91329 0.00138 0.00000 0.00140 0.00140 1.91469 R18 1.90142 0.00258 0.00000 0.00095 0.00095 1.90236 R19 2.07180 0.00012 0.00000 -0.00009 -0.00009 2.07170 R20 2.05404 0.00080 0.00000 0.00087 0.00087 2.05491 R21 2.07425 -0.00078 0.00000 -0.00187 -0.00187 2.07238 R22 1.84328 0.00121 0.00000 -0.00023 -0.00023 1.84305 A1 2.12147 -0.00122 0.00000 -0.00362 -0.00362 2.11785 A2 1.92521 -0.00106 0.00000 0.00099 0.00099 1.92620 A3 1.95241 0.00088 0.00000 0.00167 0.00167 1.95407 A4 1.83419 0.00466 0.00000 0.00304 0.00304 1.83724 A5 1.78373 -0.00123 0.00000 0.00043 0.00043 1.78415 A6 1.81913 -0.00210 0.00000 -0.00251 -0.00251 1.81662 A7 2.23525 0.01141 0.00000 0.00761 0.00761 2.24287 A8 2.06782 -0.00595 0.00000 -0.00058 -0.00061 2.06721 A9 2.17268 0.00689 0.00000 0.00330 0.00326 2.17595 A10 2.04222 -0.00095 0.00000 -0.00229 -0.00232 2.03990 A11 2.10780 0.00318 0.00000 -0.00039 -0.00040 2.10740 A12 2.10305 -0.00203 0.00000 -0.00798 -0.00798 2.09507 A13 2.05160 -0.00099 0.00000 0.00657 0.00656 2.05816 A14 1.99898 0.00012 0.00000 0.00651 0.00647 2.00545 A15 1.94461 -0.00112 0.00000 0.00708 0.00703 1.95164 A16 1.88937 0.00016 0.00000 -0.00341 -0.00339 1.88598 A17 1.86048 0.00196 0.00000 0.00308 0.00301 1.86349 A18 1.89464 -0.00174 0.00000 -0.00717 -0.00716 1.88748 A19 1.87132 0.00063 0.00000 -0.00729 -0.00728 1.86404 A20 2.17582 -0.00013 0.00000 -0.00128 -0.00133 2.17449 A21 1.95531 -0.00013 0.00000 -0.00147 -0.00152 1.95378 A22 2.15196 0.00025 0.00000 0.00299 0.00294 2.15490 A23 1.87595 0.00105 0.00000 0.00188 0.00188 1.87783 A24 1.88406 0.00097 0.00000 0.00026 0.00026 1.88432 A25 2.03017 0.00073 0.00000 0.00441 0.00068 2.03085 A26 2.17684 -0.00103 0.00000 -0.00822 -0.01194 2.16490 A27 2.07596 0.00031 0.00000 0.00077 -0.00302 2.07295 A28 1.93498 -0.00032 0.00000 0.00056 0.00056 1.93554 A29 1.88604 0.00043 0.00000 0.00656 0.00656 1.89260 A30 1.91234 0.00058 0.00000 -0.00254 -0.00254 1.90980 A31 1.91903 -0.00032 0.00000 -0.00638 -0.00638 1.91266 A32 1.90311 -0.00002 0.00000 0.00157 0.00157 1.90468 A33 1.90816 -0.00036 0.00000 0.00022 0.00023 1.90838 A34 1.86250 0.00039 0.00000 0.00114 0.00114 1.86365 D1 1.61424 -0.00011 0.00000 0.02225 0.02224 1.63649 D2 -0.58436 -0.00211 0.00000 0.02077 0.02078 -0.56358 D3 -2.47957 -0.00089 0.00000 0.02237 0.02237 -2.45720 D4 0.39657 -0.00077 0.00000 -0.01037 -0.01037 0.38620 D5 2.71194 0.00042 0.00000 -0.01202 -0.01202 2.69992 D6 -1.70186 -0.00005 0.00000 -0.01140 -0.01140 -1.71326 D7 -0.18050 0.00029 0.00000 0.00216 0.00216 -0.17834 D8 -2.47693 0.00215 0.00000 0.00532 0.00532 -2.47161 D9 1.89955 -0.00179 0.00000 0.00269 0.00269 1.90223 D10 -2.94328 -0.00036 0.00000 -0.01623 -0.01622 -2.95950 D11 0.23201 0.00036 0.00000 -0.03197 -0.03198 0.20003 D12 -3.04163 -0.00109 0.00000 -0.06755 -0.06752 -3.10915 D13 0.32267 -0.00183 0.00000 -0.05889 -0.05890 0.26377 D14 0.06879 -0.00159 0.00000 -0.05289 -0.05288 0.01591 D15 -2.85010 -0.00233 0.00000 -0.04422 -0.04426 -2.89436 D16 0.16442 -0.00130 0.00000 0.03656 0.03627 0.20069 D17 -2.99930 -0.00091 0.00000 -0.12674 -0.12644 -3.12574 D18 -2.94393 -0.00050 0.00000 0.02100 0.02070 -2.92322 D19 0.17554 -0.00011 0.00000 -0.14230 -0.14201 0.03353 D20 -1.18211 -0.00311 0.00000 0.01093 0.01092 -1.17119 D21 0.93124 -0.00129 0.00000 0.02522 0.02526 0.95650 D22 2.98476 -0.00108 0.00000 0.01832 0.01833 3.00310 D23 1.74314 -0.00254 0.00000 0.00074 0.00070 1.74384 D24 -2.42669 -0.00072 0.00000 0.01503 0.01504 -2.41165 D25 -0.37317 -0.00051 0.00000 0.00813 0.00811 -0.36506 D26 1.88337 0.00041 0.00000 -0.10022 -0.10022 1.78315 D27 -0.22080 0.00072 0.00000 -0.09689 -0.09689 -0.31768 D28 -2.29844 0.00056 0.00000 -0.09956 -0.09956 -2.39800 D29 -1.04251 -0.00083 0.00000 -0.09104 -0.09104 -1.13354 D30 3.13652 -0.00052 0.00000 -0.08771 -0.08771 3.04881 D31 1.05887 -0.00068 0.00000 -0.09038 -0.09038 0.96849 D32 2.03566 -0.00037 0.00000 0.11322 0.11323 2.14889 D33 -1.09171 0.00017 0.00000 0.09476 0.09478 -0.99693 D34 -0.12340 -0.00047 0.00000 0.09752 0.09751 -0.02589 D35 3.03242 0.00006 0.00000 0.07906 0.07906 3.11148 D36 -2.13412 -0.00136 0.00000 0.10791 0.10790 -2.02622 D37 1.02170 -0.00083 0.00000 0.08945 0.08945 1.11115 D38 3.11328 -0.00083 0.00000 0.00862 0.00864 3.12192 D39 -0.01432 -0.00030 0.00000 -0.00951 -0.00952 -0.02384 Item Value Threshold Converged? Maximum Force 0.011407 0.002500 NO RMS Force 0.002313 0.001667 NO Maximum Displacement 0.275568 0.010000 NO RMS Displacement 0.075445 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.485860 0.000000 3 N 2.714667 1.626889 0.000000 4 C 3.626355 2.645774 1.306429 0.000000 5 N 4.758668 3.874313 2.310578 1.382568 0.000000 6 C 5.945872 5.098718 3.638368 2.457732 1.444604 7 C 6.131148 5.582911 4.347440 3.141668 2.507755 8 O 6.651819 6.123001 5.078439 3.823232 3.481399 9 O 2.589947 1.666402 2.617498 3.023205 4.396762 10 O 2.574630 1.619129 2.526633 3.715079 4.755348 11 N 3.998482 3.105118 2.360209 1.358264 2.335447 12 C 5.044081 4.326424 2.757002 2.463582 1.461220 13 O 6.086881 5.802759 4.594592 3.623173 2.915429 14 H 6.339098 5.333039 3.982364 2.756794 2.112793 15 H 6.771831 5.929223 4.372411 3.339590 2.065900 16 H 2.558073 2.167715 3.413587 3.852224 5.234631 17 H 2.523501 2.128658 3.286257 4.520129 5.562701 18 H 3.659982 2.754814 2.564413 2.023249 3.232853 19 H 4.928758 4.108029 3.277917 2.095015 2.578105 20 H 5.276805 4.842134 3.401239 3.077658 2.116577 21 H 4.403054 3.696319 2.266261 2.527260 2.079116 22 H 6.034435 5.196193 3.601303 3.265684 2.098474 23 H 6.459935 6.332393 5.285808 4.325855 3.801449 6 7 8 9 10 6 C 0.000000 7 C 1.529905 0.000000 8 O 2.430800 1.210548 0.000000 9 O 5.304866 5.689091 5.918879 0.000000 10 O 6.071444 6.833102 7.448785 2.590691 0.000000 11 N 2.735361 3.014473 3.252358 2.752178 4.346944 12 C 2.489795 3.449591 4.593601 5.277051 4.957669 13 O 2.392231 1.354166 2.259903 6.215123 7.089604 14 H 1.095623 2.123270 2.533926 5.234192 6.226687 15 H 1.095425 2.141113 3.087714 6.280003 6.765987 16 H 6.110011 6.330035 6.472716 0.971400 3.045992 17 H 6.906438 7.579199 8.197476 3.136001 0.969982 18 H 3.733372 3.971377 4.060748 1.926912 3.979768 19 H 2.402026 2.437295 2.408141 3.641883 5.339791 20 H 2.822373 3.336805 4.532700 5.862519 5.641228 21 H 3.387346 4.327616 5.416206 4.881955 4.112865 22 H 2.732237 3.915829 5.046809 6.074735 5.619593 23 H 3.226161 1.883483 2.304648 6.645329 7.723970 11 12 13 14 15 11 N 0.000000 12 C 3.671820 0.000000 13 O 3.801966 3.347292 0.000000 14 H 2.671424 3.330265 3.293093 0.000000 15 H 3.804283 2.516512 2.674262 1.759028 0.000000 16 H 3.473132 6.087029 6.787197 6.062868 7.113665 17 H 5.129762 5.656886 7.729027 7.121893 7.597815 18 H 1.013208 4.478451 4.725347 3.559906 4.793851 19 H 1.006688 4.012427 3.474349 2.154228 3.485616 20 H 4.159654 1.096298 2.810882 3.845087 2.754298 21 H 3.874624 1.087411 4.202896 4.103403 3.550660 22 H 4.401459 1.096657 3.923707 3.438386 2.359805 23 H 4.292192 4.284120 0.975299 3.995125 3.551748 16 17 18 19 20 16 H 0.000000 17 H 3.327507 0.000000 18 H 2.583649 4.710726 0.000000 19 H 4.295200 6.134501 1.738353 0.000000 20 H 6.580079 6.239435 5.004158 4.410281 0.000000 21 H 5.665502 4.746136 4.494081 4.447597 1.784273 22 H 6.942085 6.359960 5.229420 4.625585 1.786765 23 H 7.113943 8.314976 5.131380 3.881950 3.683839 21 22 23 21 H 0.000000 22 H 1.781871 0.000000 23 H 5.082182 4.893768 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.798839 -0.298143 1.659709 2 15 0 -2.419784 -0.076598 0.240197 3 7 0 -1.028857 0.667347 -0.158095 4 6 0 0.129865 0.131320 -0.435215 5 7 0 1.231994 0.960158 -0.534371 6 6 0 2.529420 0.425733 -0.877820 7 6 0 3.147141 -0.494063 0.177172 8 8 0 3.495466 -1.635573 -0.025434 9 8 0 -2.395728 -1.523482 -0.586147 10 8 0 -3.520952 0.809798 -0.549304 11 7 0 0.335645 -1.193003 -0.655909 12 6 0 1.169294 2.325491 -0.017556 13 8 0 3.267001 0.121400 1.377424 14 1 0 2.501105 -0.141863 -1.814528 15 1 0 3.211810 1.267511 -1.038163 16 1 0 -2.956414 -2.149313 -0.098722 17 1 0 -4.302674 0.891410 0.019129 18 1 0 -0.493245 -1.763154 -0.776157 19 1 0 1.235387 -1.597811 -0.855950 20 1 0 1.679353 2.401236 0.949901 21 1 0 0.123956 2.601496 0.098861 22 1 0 1.647846 3.007640 -0.730519 23 1 0 3.648264 -0.532591 1.992358 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4191108 0.3616235 0.3338706 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1003.5060749312 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.25940618 A.U. after 13 cycles Convg = 0.4509D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007729286 RMS 0.001468611 Step number 38 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.47D-01 RLast= 4.09D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00085 0.00232 0.00285 0.00502 0.01243 Eigenvalues --- 0.01738 0.02671 0.02937 0.03177 0.03851 Eigenvalues --- 0.04167 0.04587 0.05119 0.05309 0.06210 Eigenvalues --- 0.07347 0.07813 0.08069 0.10641 0.13024 Eigenvalues --- 0.13826 0.15160 0.15585 0.15869 0.15903 Eigenvalues --- 0.16007 0.16084 0.16413 0.16591 0.16824 Eigenvalues --- 0.17542 0.19635 0.21920 0.22635 0.24179 Eigenvalues --- 0.24387 0.24913 0.27661 0.28074 0.34048 Eigenvalues --- 0.34368 0.34599 0.34716 0.35066 0.37281 Eigenvalues --- 0.40400 0.42712 0.43649 0.49846 0.50446 Eigenvalues --- 0.54414 0.61396 0.62516 0.63776 0.66998 Eigenvalues --- 0.75635 0.76701 0.77859 0.85388 0.90359 Eigenvalues --- 0.95140 1.01762 55.677401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.154 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.03260087 RMS(Int)= 0.00067143 Iteration 2 RMS(Cart)= 0.00072647 RMS(Int)= 0.00013676 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00013676 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80787 0.00273 0.00000 -0.00012 -0.00012 2.80775 R2 3.07437 -0.00033 0.00000 0.00137 0.00137 3.07574 R3 3.14904 -0.00148 0.00000 0.00235 0.00235 3.15139 R4 3.05971 0.00394 0.00000 -0.00249 -0.00249 3.05722 R5 2.46879 0.00226 0.00000 0.00190 0.00190 2.47070 R6 2.61267 -0.00113 0.00000 0.00212 0.00212 2.61479 R7 2.56675 0.00336 0.00000 -0.00343 -0.00343 2.56331 R8 2.72991 0.00284 0.00000 -0.00133 -0.00133 2.72858 R9 2.76130 0.00038 0.00000 -0.00053 -0.00053 2.76077 R10 2.89110 0.00030 0.00000 -0.00039 -0.00039 2.89071 R11 2.07043 -0.00019 0.00000 -0.00050 -0.00050 2.06993 R12 2.07005 -0.00065 0.00000 0.00028 0.00028 2.07033 R13 2.28760 0.00146 0.00000 0.00048 0.00048 2.28808 R14 2.55900 -0.00437 0.00000 0.00172 0.00172 2.56072 R15 1.83568 0.00097 0.00000 -0.00002 -0.00002 1.83566 R16 1.83300 0.00124 0.00000 -0.00025 -0.00025 1.83275 R17 1.91469 0.00077 0.00000 -0.00080 -0.00080 1.91389 R18 1.90236 0.00136 0.00000 -0.00040 -0.00040 1.90197 R19 2.07170 0.00031 0.00000 -0.00025 -0.00025 2.07145 R20 2.05491 0.00022 0.00000 -0.00052 -0.00052 2.05439 R21 2.07238 -0.00050 0.00000 0.00108 0.00108 2.07346 R22 1.84305 0.00111 0.00000 -0.00022 -0.00022 1.84282 A1 2.11785 -0.00071 0.00000 0.00380 0.00380 2.12165 A2 1.92620 -0.00085 0.00000 -0.00124 -0.00124 1.92496 A3 1.95407 0.00054 0.00000 -0.00131 -0.00131 1.95276 A4 1.83724 0.00332 0.00000 -0.00210 -0.00210 1.83514 A5 1.78415 -0.00104 0.00000 -0.00141 -0.00141 1.78275 A6 1.81662 -0.00128 0.00000 0.00217 0.00217 1.81879 A7 2.24287 0.00773 0.00000 -0.01002 -0.01002 2.23284 A8 2.06721 -0.00294 0.00000 0.00030 0.00029 2.06750 A9 2.17595 0.00296 0.00000 -0.00150 -0.00152 2.17443 A10 2.03990 -0.00003 0.00000 0.00106 0.00104 2.04094 A11 2.10740 0.00204 0.00000 0.00026 0.00025 2.10764 A12 2.09507 -0.00006 0.00000 0.00395 0.00394 2.09901 A13 2.05816 -0.00187 0.00000 -0.00262 -0.00263 2.05553 A14 2.00545 -0.00004 0.00000 -0.00392 -0.00393 2.00152 A15 1.95164 -0.00110 0.00000 -0.00452 -0.00453 1.94711 A16 1.88598 0.00022 0.00000 0.00244 0.00245 1.88843 A17 1.86349 0.00126 0.00000 0.00009 0.00007 1.86356 A18 1.88748 -0.00085 0.00000 0.00281 0.00282 1.89029 A19 1.86404 0.00054 0.00000 0.00385 0.00385 1.86789 A20 2.17449 -0.00091 0.00000 0.00167 0.00166 2.17615 A21 1.95378 0.00003 0.00000 0.00008 0.00007 1.95385 A22 2.15490 0.00089 0.00000 -0.00171 -0.00172 2.15318 A23 1.87783 0.00081 0.00000 -0.00161 -0.00161 1.87622 A24 1.88432 0.00074 0.00000 -0.00112 -0.00112 1.88320 A25 2.03085 0.00006 0.00000 0.00214 0.00137 2.03222 A26 2.16490 0.00001 0.00000 0.00635 0.00558 2.17048 A27 2.07295 0.00006 0.00000 0.00304 0.00227 2.07521 A28 1.93554 0.00039 0.00000 -0.00118 -0.00118 1.93436 A29 1.89260 -0.00054 0.00000 -0.00281 -0.00281 1.88979 A30 1.90980 0.00001 0.00000 0.00188 0.00188 1.91167 A31 1.91266 -0.00003 0.00000 0.00317 0.00317 1.91583 A32 1.90468 -0.00011 0.00000 -0.00026 -0.00026 1.90442 A33 1.90838 0.00028 0.00000 -0.00080 -0.00080 1.90758 A34 1.86365 0.00014 0.00000 -0.00009 -0.00009 1.86356 D1 1.63649 -0.00004 0.00000 -0.02911 -0.02911 1.60738 D2 -0.56358 -0.00145 0.00000 -0.02833 -0.02833 -0.59191 D3 -2.45720 -0.00074 0.00000 -0.02951 -0.02951 -2.48671 D4 0.38620 -0.00064 0.00000 0.00973 0.00973 0.39593 D5 2.69992 0.00035 0.00000 0.01213 0.01213 2.71205 D6 -1.71326 -0.00010 0.00000 0.01066 0.01065 -1.70260 D7 -0.17834 0.00027 0.00000 -0.00886 -0.00886 -0.18720 D8 -2.47161 0.00158 0.00000 -0.01176 -0.01176 -2.48337 D9 1.90223 -0.00124 0.00000 -0.00970 -0.00970 1.89253 D10 -2.95950 -0.00044 0.00000 0.01356 0.01356 -2.94594 D11 0.20003 -0.00012 0.00000 0.02360 0.02359 0.22362 D12 -3.10915 -0.00015 0.00000 0.03185 0.03186 -3.07729 D13 0.26377 -0.00045 0.00000 0.02415 0.02415 0.28792 D14 0.01591 -0.00042 0.00000 0.02257 0.02257 0.03848 D15 -2.89436 -0.00071 0.00000 0.01487 0.01486 -2.87950 D16 0.20069 -0.00099 0.00000 -0.01387 -0.01390 0.18679 D17 -3.12574 -0.00013 0.00000 0.05921 0.05925 -3.06650 D18 -2.92322 -0.00064 0.00000 -0.00396 -0.00400 -2.92723 D19 0.03353 0.00021 0.00000 0.06911 0.06915 0.10267 D20 -1.17119 -0.00151 0.00000 -0.02252 -0.02253 -1.19371 D21 0.95650 -0.00072 0.00000 -0.02898 -0.02897 0.92754 D22 3.00310 -0.00055 0.00000 -0.02536 -0.02535 2.97775 D23 1.74384 -0.00100 0.00000 -0.01414 -0.01416 1.72968 D24 -2.41165 -0.00021 0.00000 -0.02060 -0.02060 -2.43225 D25 -0.36506 -0.00004 0.00000 -0.01698 -0.01699 -0.38204 D26 1.78315 0.00034 0.00000 0.05008 0.05008 1.83323 D27 -0.31768 0.00049 0.00000 0.04869 0.04869 -0.26899 D28 -2.39800 0.00046 0.00000 0.05023 0.05023 -2.34777 D29 -1.13354 -0.00045 0.00000 0.04225 0.04225 -1.09129 D30 3.04881 -0.00030 0.00000 0.04086 0.04086 3.08967 D31 0.96849 -0.00033 0.00000 0.04240 0.04240 1.01089 D32 2.14889 -0.00076 0.00000 -0.03384 -0.03384 2.11505 D33 -0.99693 0.00006 0.00000 -0.02661 -0.02660 -1.02353 D34 -0.02589 -0.00028 0.00000 -0.02535 -0.02535 -0.05124 D35 3.11148 0.00054 0.00000 -0.01812 -0.01811 3.09337 D36 -2.02622 -0.00112 0.00000 -0.03121 -0.03122 -2.05743 D37 1.11115 -0.00031 0.00000 -0.02398 -0.02398 1.08717 D38 3.12192 -0.00087 0.00000 -0.00147 -0.00146 3.12046 D39 -0.02384 -0.00008 0.00000 0.00568 0.00567 -0.01817 Item Value Threshold Converged? Maximum Force 0.007729 0.002500 NO RMS Force 0.001469 0.001667 YES Maximum Displacement 0.117582 0.010000 NO RMS Displacement 0.032548 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.485795 0.000000 3 N 2.718136 1.627614 0.000000 4 C 3.613801 2.640990 1.307436 0.000000 5 N 4.749490 3.872567 2.312605 1.383689 0.000000 6 C 5.938140 5.095417 3.639128 2.458257 1.443901 7 C 6.133463 5.591655 4.361655 3.148695 2.503848 8 O 6.618852 6.101177 5.068326 3.807743 3.467964 9 O 2.589832 1.667646 2.616967 3.019845 4.394312 10 O 2.572329 1.617813 2.524743 3.719440 4.763693 11 N 3.975298 3.094040 2.358539 1.356447 2.335612 12 C 5.043880 4.333808 2.766979 2.467094 1.460938 13 O 6.138009 5.854194 4.645351 3.658373 2.923949 14 H 6.310557 5.309294 3.964152 2.742617 2.108821 15 H 6.770058 5.927201 4.372652 3.340298 2.067186 16 H 2.558067 2.167687 3.414869 3.848628 5.232225 17 H 2.520262 2.126594 3.287396 4.522126 5.570783 18 H 3.634084 2.741784 2.561781 2.022123 3.233506 19 H 4.881649 4.090865 3.277724 2.096180 2.584994 20 H 5.325893 4.891522 3.450447 3.099366 2.115391 21 H 4.377550 3.692667 2.267249 2.522194 2.076630 22 H 6.013101 5.174622 3.579512 3.256818 2.100013 23 H 6.509663 6.382479 5.334089 4.356028 3.805318 6 7 8 9 10 6 C 0.000000 7 C 1.529700 0.000000 8 O 2.431868 1.210801 0.000000 9 O 5.297560 5.697194 5.895304 0.000000 10 O 6.075357 6.845832 7.434941 2.592844 0.000000 11 N 2.737225 3.024121 3.235211 2.743336 4.346947 12 C 2.486983 3.436224 4.575700 5.282866 4.976717 13 O 2.392842 1.355074 2.259891 6.266200 7.138108 14 H 1.095361 2.122955 2.535930 5.203305 6.213567 15 H 1.095571 2.143133 3.099971 6.270915 6.768746 16 H 6.104501 6.340976 6.449414 0.971391 3.042131 17 H 6.910377 7.590430 8.178633 3.132976 0.969851 18 H 3.733824 3.981780 4.042440 1.916017 3.978235 19 H 2.415637 2.422311 2.365063 3.632257 5.347493 20 H 2.800442 3.303988 4.496625 5.900037 5.698814 21 H 3.384671 4.302919 5.382315 4.884111 4.136506 22 H 2.747925 3.928318 5.060762 6.054781 5.599939 23 H 3.226471 1.884125 2.303835 6.697684 7.770555 11 12 13 14 15 11 N 0.000000 12 C 3.671446 0.000000 13 O 3.838925 3.335680 0.000000 14 H 2.657751 3.330737 3.293339 0.000000 15 H 3.805365 2.518468 2.666743 1.761449 0.000000 16 H 3.463132 6.092268 6.844842 6.032874 7.107564 17 H 5.123465 5.678445 7.779577 7.107400 7.603473 18 H 1.012786 4.480140 4.767334 3.543049 4.792773 19 H 1.006478 4.011461 3.467140 2.179887 3.500777 20 H 4.168468 1.096165 2.779365 3.826316 2.729838 21 H 3.865313 1.087137 4.177001 4.108479 3.556701 22 H 4.398320 1.097230 3.932265 3.455556 2.385787 23 H 4.326068 4.268389 0.975181 3.995290 3.547609 16 17 18 19 20 16 H 0.000000 17 H 3.316623 0.000000 18 H 2.570329 4.700828 0.000000 19 H 4.275750 6.129807 1.738972 0.000000 20 H 6.620545 6.304110 5.020391 4.393345 0.000000 21 H 5.661577 4.767869 4.488162 4.438704 1.785933 22 H 6.923302 6.344816 5.222138 4.642958 1.786958 23 H 7.174216 8.362868 5.172189 3.862918 3.650507 21 22 23 21 H 0.000000 22 H 1.781610 0.000000 23 H 5.047342 4.901323 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.793182 -0.289431 1.662044 2 15 0 -2.422972 -0.069963 0.239945 3 7 0 -1.035930 0.674158 -0.174209 4 6 0 0.124058 0.127750 -0.429660 5 7 0 1.231870 0.950308 -0.533329 6 6 0 2.521959 0.409873 -0.891730 7 6 0 3.152010 -0.495442 0.168186 8 8 0 3.464322 -1.651539 -0.010529 9 8 0 -2.401694 -1.520474 -0.582617 10 8 0 -3.529857 0.813713 -0.541875 11 7 0 0.322205 -1.198528 -0.633800 12 6 0 1.185520 2.316337 -0.017427 13 8 0 3.321159 0.148371 1.348490 14 1 0 2.470681 -0.174601 -1.816704 15 1 0 3.203653 1.246914 -1.078630 16 1 0 -2.965888 -2.141884 -0.093603 17 1 0 -4.310057 0.887645 0.029468 18 1 0 -0.508692 -1.766323 -0.747616 19 1 0 1.224309 -1.623921 -0.768881 20 1 0 1.745190 2.397581 0.921587 21 1 0 0.144869 2.582204 0.150584 22 1 0 1.620358 3.002095 -0.755374 23 1 0 3.705890 -0.498048 1.969056 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4257502 0.3608726 0.3328609 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1003.4648849752 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.25946608 A.U. after 12 cycles Convg = 0.7612D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010279535 RMS 0.001845025 Step number 39 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.45D+00 RLast= 1.87D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00056 0.00228 0.00326 0.00531 0.01268 Eigenvalues --- 0.01592 0.02619 0.02808 0.03126 0.03847 Eigenvalues --- 0.04110 0.04604 0.04895 0.05224 0.06255 Eigenvalues --- 0.07254 0.07817 0.08077 0.10647 0.13038 Eigenvalues --- 0.13966 0.15171 0.15502 0.15857 0.15910 Eigenvalues --- 0.16003 0.16122 0.16414 0.16550 0.16769 Eigenvalues --- 0.17577 0.19737 0.22006 0.22775 0.24262 Eigenvalues --- 0.24347 0.24911 0.27562 0.28005 0.34075 Eigenvalues --- 0.34381 0.34609 0.34784 0.35068 0.37413 Eigenvalues --- 0.40561 0.42855 0.43470 0.50103 0.50537 Eigenvalues --- 0.55665 0.61409 0.62564 0.65036 0.67343 Eigenvalues --- 0.75605 0.76716 0.77820 0.85346 0.90277 Eigenvalues --- 0.95256 1.01598 50.070101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.372 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.04167986 RMS(Int)= 0.00102224 Iteration 2 RMS(Cart)= 0.00125469 RMS(Int)= 0.00012574 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00012574 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80775 0.00310 0.00000 -0.00035 -0.00035 2.80740 R2 3.07574 -0.00004 0.00000 0.00319 0.00319 3.07894 R3 3.15139 -0.00183 0.00000 0.00182 0.00182 3.15321 R4 3.05722 0.00469 0.00000 -0.00389 -0.00389 3.05333 R5 2.47070 0.00249 0.00000 0.00182 0.00182 2.47251 R6 2.61479 -0.00219 0.00000 0.00135 0.00135 2.61614 R7 2.56331 0.00425 0.00000 -0.00295 -0.00295 2.56036 R8 2.72858 0.00357 0.00000 -0.00159 -0.00159 2.72698 R9 2.76077 0.00048 0.00000 -0.00103 -0.00103 2.75975 R10 2.89071 0.00039 0.00000 -0.00091 -0.00091 2.88980 R11 2.06993 -0.00020 0.00000 -0.00032 -0.00032 2.06961 R12 2.07033 -0.00077 0.00000 0.00030 0.00030 2.07063 R13 2.28808 0.00151 0.00000 0.00022 0.00022 2.28830 R14 2.56072 -0.00491 0.00000 0.00294 0.00294 2.56366 R15 1.83566 0.00105 0.00000 -0.00036 -0.00036 1.83530 R16 1.83275 0.00138 0.00000 -0.00062 -0.00062 1.83213 R17 1.91389 0.00110 0.00000 -0.00104 -0.00104 1.91285 R18 1.90197 0.00182 0.00000 -0.00014 -0.00014 1.90182 R19 2.07145 0.00025 0.00000 -0.00038 -0.00038 2.07107 R20 2.05439 0.00051 0.00000 -0.00024 -0.00024 2.05415 R21 2.07346 -0.00068 0.00000 0.00114 0.00114 2.07460 R22 1.84282 0.00129 0.00000 -0.00054 -0.00054 1.84228 A1 2.12165 -0.00103 0.00000 0.00530 0.00530 2.12695 A2 1.92496 -0.00094 0.00000 -0.00024 -0.00024 1.92472 A3 1.95276 0.00077 0.00000 -0.00101 -0.00101 1.95175 A4 1.83514 0.00407 0.00000 -0.00483 -0.00483 1.83031 A5 1.78275 -0.00115 0.00000 -0.00243 -0.00243 1.78032 A6 1.81879 -0.00177 0.00000 0.00286 0.00286 1.82165 A7 2.23284 0.01028 0.00000 -0.01693 -0.01693 2.21591 A8 2.06750 -0.00408 0.00000 0.00041 0.00040 2.06789 A9 2.17443 0.00497 0.00000 -0.00004 -0.00005 2.17438 A10 2.04094 -0.00090 0.00000 -0.00060 -0.00061 2.04033 A11 2.10764 0.00188 0.00000 -0.00117 -0.00119 2.10645 A12 2.09901 -0.00063 0.00000 0.00325 0.00323 2.10224 A13 2.05553 -0.00114 0.00000 0.00031 0.00029 2.05582 A14 2.00152 0.00003 0.00000 -0.00568 -0.00569 1.99583 A15 1.94711 -0.00100 0.00000 -0.00372 -0.00373 1.94338 A16 1.88843 0.00017 0.00000 0.00259 0.00260 1.89103 A17 1.86356 0.00126 0.00000 0.00043 0.00040 1.86396 A18 1.89029 -0.00094 0.00000 0.00314 0.00314 1.89343 A19 1.86789 0.00050 0.00000 0.00405 0.00405 1.87194 A20 2.17615 -0.00102 0.00000 0.00342 0.00342 2.17957 A21 1.95385 0.00015 0.00000 -0.00082 -0.00082 1.95303 A22 2.15318 0.00086 0.00000 -0.00263 -0.00263 2.15054 A23 1.87622 0.00101 0.00000 -0.00099 -0.00099 1.87523 A24 1.88320 0.00096 0.00000 -0.00125 -0.00125 1.88195 A25 2.03222 0.00036 0.00000 0.00119 0.00049 2.03271 A26 2.17048 -0.00050 0.00000 0.00334 0.00264 2.17312 A27 2.07521 0.00021 0.00000 0.00215 0.00144 2.07665 A28 1.93436 0.00021 0.00000 -0.00243 -0.00243 1.93193 A29 1.88979 -0.00018 0.00000 -0.00147 -0.00146 1.88833 A30 1.91167 0.00010 0.00000 0.00270 0.00270 1.91438 A31 1.91583 -0.00015 0.00000 0.00324 0.00324 1.91907 A32 1.90442 -0.00009 0.00000 -0.00033 -0.00033 1.90409 A33 1.90758 0.00011 0.00000 -0.00171 -0.00170 1.90588 A34 1.86356 0.00015 0.00000 0.00023 0.00023 1.86378 D1 1.60738 -0.00008 0.00000 -0.05648 -0.05648 1.55090 D2 -0.59191 -0.00183 0.00000 -0.05565 -0.05565 -0.64756 D3 -2.48671 -0.00080 0.00000 -0.05635 -0.05635 -2.54306 D4 0.39593 -0.00069 0.00000 0.01413 0.01412 0.41005 D5 2.71205 0.00038 0.00000 0.01710 0.01710 2.72916 D6 -1.70260 -0.00011 0.00000 0.01379 0.01379 -1.68881 D7 -0.18720 0.00028 0.00000 -0.01425 -0.01425 -0.20144 D8 -2.48337 0.00192 0.00000 -0.01848 -0.01848 -2.50185 D9 1.89253 -0.00151 0.00000 -0.01334 -0.01333 1.87920 D10 -2.94594 -0.00035 0.00000 0.02668 0.02668 -2.91926 D11 0.22362 -0.00005 0.00000 0.03654 0.03654 0.26016 D12 -3.07729 -0.00033 0.00000 0.03805 0.03805 -3.03923 D13 0.28792 -0.00082 0.00000 0.02545 0.02545 0.31336 D14 0.03848 -0.00051 0.00000 0.02895 0.02895 0.06743 D15 -2.87950 -0.00100 0.00000 0.01635 0.01635 -2.86315 D16 0.18679 -0.00107 0.00000 -0.00564 -0.00565 0.18114 D17 -3.06650 -0.00020 0.00000 0.06503 0.06504 -3.00145 D18 -2.92723 -0.00072 0.00000 0.00408 0.00406 -2.92316 D19 0.10267 0.00015 0.00000 0.07474 0.07475 0.17743 D20 -1.19371 -0.00171 0.00000 -0.02674 -0.02674 -1.22046 D21 0.92754 -0.00080 0.00000 -0.03331 -0.03329 0.89424 D22 2.97775 -0.00065 0.00000 -0.02892 -0.02891 2.94883 D23 1.72968 -0.00118 0.00000 -0.01407 -0.01409 1.71560 D24 -2.43225 -0.00027 0.00000 -0.02064 -0.02064 -2.45289 D25 -0.38204 -0.00012 0.00000 -0.01625 -0.01626 -0.39830 D26 1.83323 0.00034 0.00000 0.05631 0.05632 1.88956 D27 -0.26899 0.00052 0.00000 0.05474 0.05474 -0.21425 D28 -2.34777 0.00043 0.00000 0.05611 0.05611 -2.29166 D29 -1.09129 -0.00051 0.00000 0.04428 0.04427 -1.04702 D30 3.08967 -0.00033 0.00000 0.04270 0.04270 3.13236 D31 1.01089 -0.00042 0.00000 0.04407 0.04407 1.05496 D32 2.11505 -0.00075 0.00000 -0.05855 -0.05855 2.05650 D33 -1.02353 0.00000 0.00000 -0.05200 -0.05199 -1.07552 D34 -0.05124 -0.00044 0.00000 -0.05024 -0.05024 -0.10148 D35 3.09337 0.00032 0.00000 -0.04368 -0.04368 3.04969 D36 -2.05743 -0.00120 0.00000 -0.05668 -0.05669 -2.11412 D37 1.08717 -0.00045 0.00000 -0.05013 -0.05013 1.03704 D38 3.12046 -0.00092 0.00000 -0.00021 -0.00020 3.12026 D39 -0.01817 -0.00017 0.00000 0.00623 0.00622 -0.01195 Item Value Threshold Converged? Maximum Force 0.010280 0.002500 NO RMS Force 0.001845 0.001667 NO Maximum Displacement 0.144120 0.010000 NO RMS Displacement 0.041494 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.485611 0.000000 3 N 2.723486 1.629304 0.000000 4 C 3.588101 2.632522 1.308397 0.000000 5 N 4.727071 3.867588 2.314315 1.384403 0.000000 6 C 5.911628 5.086706 3.638167 2.457302 1.443058 7 C 6.108728 5.591500 4.375214 3.154269 2.498167 8 O 6.531642 6.048836 5.040784 3.775413 3.445066 9 O 2.590280 1.668608 2.614221 3.015624 4.390344 10 O 2.569567 1.615755 2.521986 3.727571 4.776906 11 N 3.931603 3.078699 2.357965 1.354886 2.334460 12 C 5.035631 4.337927 2.776113 2.469514 1.460396 13 O 6.193506 5.923668 4.719840 3.713462 2.942473 14 H 6.262374 5.279822 3.942205 2.726013 2.105345 15 H 6.752480 5.920867 4.370937 3.339510 2.068461 16 H 2.560436 2.167721 3.415521 3.841827 5.226199 17 H 2.517041 2.123637 3.289503 4.525101 5.581652 18 H 3.594669 2.727801 2.560618 2.020583 3.232056 19 H 4.804621 4.065110 3.276268 2.096097 2.589675 20 H 5.365091 4.936962 3.500856 3.121054 2.113040 21 H 4.351531 3.689800 2.271933 2.517744 2.075000 22 H 5.983420 5.148026 3.551870 3.245195 2.101938 23 H 6.556868 6.446074 5.402680 4.402350 3.815688 6 7 8 9 10 6 C 0.000000 7 C 1.529217 0.000000 8 O 2.433664 1.210917 0.000000 9 O 5.287103 5.704714 5.850806 0.000000 10 O 6.085002 6.858081 7.403048 2.594880 0.000000 11 N 2.735437 3.029074 3.194752 2.737542 4.354430 12 C 2.486014 3.422983 4.551782 5.285909 4.994645 13 O 2.393024 1.356631 2.259784 6.344309 7.205453 14 H 1.095192 2.122717 2.540897 5.166513 6.210187 15 H 1.095730 2.145157 3.120009 6.257840 6.778077 16 H 6.092145 6.346298 6.396806 0.971199 3.036969 17 H 6.916606 7.595342 8.132950 3.127959 0.969522 18 H 3.728810 3.988440 3.999934 1.910198 3.985371 19 H 2.428548 2.403262 2.300660 3.625352 5.360012 20 H 2.779248 3.271444 4.455915 5.937353 5.750953 21 H 3.383247 4.276446 5.336235 4.885567 4.159533 22 H 2.767932 3.943707 5.076249 6.027965 5.579833 23 H 3.226469 1.885421 2.302956 6.776148 7.830792 11 12 13 14 15 11 N 0.000000 12 C 3.669361 0.000000 13 O 3.892848 3.332906 0.000000 14 H 2.639798 3.332896 3.292812 0.000000 15 H 3.802917 2.523708 2.647708 1.764077 0.000000 16 H 3.449618 6.094766 6.927682 5.992316 7.094595 17 H 5.118719 5.699480 7.845078 7.098764 7.613561 18 H 1.012235 4.480103 4.830912 3.517313 4.785954 19 H 1.006402 4.006145 3.471105 2.208344 3.515294 20 H 4.175831 1.095963 2.755768 3.808105 2.706608 21 H 3.855232 1.087010 4.163531 4.114740 3.565705 22 H 4.393302 1.097832 3.944070 3.477229 2.418606 23 H 4.374384 4.257908 0.974893 3.995401 3.534953 16 17 18 19 20 16 H 0.000000 17 H 3.302133 0.000000 18 H 2.555168 4.694336 0.000000 19 H 4.250964 6.122259 1.739170 0.000000 20 H 6.660915 6.362848 5.036884 4.371359 0.000000 21 H 5.658063 4.791298 4.482315 4.423108 1.787695 22 H 6.897848 6.331043 5.210867 4.659089 1.787073 23 H 7.258451 8.419080 5.233463 3.852897 3.621620 21 22 23 21 H 0.000000 22 H 1.780921 0.000000 23 H 5.020029 4.910680 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.765104 -0.299728 1.667245 2 15 0 -2.422786 -0.063465 0.241048 3 7 0 -1.044845 0.685741 -0.200089 4 6 0 0.116100 0.127110 -0.428213 5 7 0 1.231374 0.940786 -0.531503 6 6 0 2.511960 0.391138 -0.906204 7 6 0 3.150917 -0.501501 0.158425 8 8 0 3.402412 -1.677442 0.016182 9 8 0 -2.413529 -1.505717 -0.598045 10 8 0 -3.544135 0.828098 -0.506184 11 7 0 0.306978 -1.201241 -0.614660 12 6 0 1.201345 2.306654 -0.015501 13 8 0 3.399364 0.178110 1.305966 14 1 0 2.436391 -0.209374 -1.818958 15 1 0 3.194724 1.221318 -1.118945 16 1 0 -2.977143 -2.129246 -0.111445 17 1 0 -4.316713 0.883084 0.076975 18 1 0 -0.525753 -1.764403 -0.733105 19 1 0 1.208333 -1.644797 -0.675185 20 1 0 1.810871 2.391492 0.891371 21 1 0 0.168557 2.563009 0.206359 22 1 0 1.589627 2.997586 -0.775161 23 1 0 3.784368 -0.460669 1.933779 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4319687 0.3608484 0.3323111 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1003.7671248713 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.25949120 A.U. after 12 cycles Convg = 0.9956D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013152651 RMS 0.002325514 Step number 40 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.03D-01 RLast= 2.48D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00080 0.00239 0.00326 0.00533 0.01247 Eigenvalues --- 0.01327 0.02588 0.02833 0.03174 0.03802 Eigenvalues --- 0.04054 0.04608 0.04947 0.05255 0.06270 Eigenvalues --- 0.07286 0.07827 0.08078 0.10647 0.13028 Eigenvalues --- 0.14178 0.15257 0.15512 0.15839 0.15921 Eigenvalues --- 0.16041 0.16110 0.16426 0.16486 0.16731 Eigenvalues --- 0.17578 0.19803 0.22075 0.22550 0.24357 Eigenvalues --- 0.24823 0.24981 0.27531 0.27794 0.34065 Eigenvalues --- 0.34378 0.34592 0.34719 0.35042 0.37415 Eigenvalues --- 0.40668 0.42783 0.43255 0.49670 0.50786 Eigenvalues --- 0.56532 0.61428 0.62469 0.64563 0.66608 Eigenvalues --- 0.75599 0.76705 0.77795 0.85091 0.89995 Eigenvalues --- 0.95189 1.01424 38.779741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.684 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.82885 0.17115 Cosine: 0.684 > 0.500 Length: 1.455 GDIIS step was calculated using 2 of the last 40 vectors. Iteration 1 RMS(Cart)= 0.01198409 RMS(Int)= 0.00006239 Iteration 2 RMS(Cart)= 0.00008002 RMS(Int)= 0.00000564 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000564 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80740 0.00368 0.00006 0.00007 0.00013 2.80753 R2 3.07894 0.00012 -0.00055 0.00086 0.00031 3.07925 R3 3.15321 -0.00203 -0.00031 0.00076 0.00045 3.15366 R4 3.05333 0.00586 0.00067 -0.00052 0.00015 3.05348 R5 2.47251 0.00299 -0.00031 0.00038 0.00007 2.47259 R6 2.61614 -0.00246 -0.00023 -0.00072 -0.00095 2.61519 R7 2.56036 0.00524 0.00050 0.00071 0.00121 2.56158 R8 2.72698 0.00457 0.00027 0.00034 0.00062 2.72760 R9 2.75975 0.00068 0.00018 -0.00014 0.00003 2.75978 R10 2.88980 0.00060 0.00016 -0.00013 0.00003 2.88983 R11 2.06961 -0.00029 0.00005 -0.00002 0.00004 2.06965 R12 2.07063 -0.00092 -0.00005 -0.00010 -0.00015 2.07048 R13 2.28830 0.00182 -0.00004 -0.00015 -0.00019 2.28811 R14 2.56366 -0.00584 -0.00050 0.00048 -0.00002 2.56364 R15 1.83530 0.00133 0.00006 0.00001 0.00007 1.83537 R16 1.83213 0.00172 0.00011 -0.00004 0.00007 1.83220 R17 1.91285 0.00149 0.00018 -0.00004 0.00013 1.91298 R18 1.90182 0.00230 0.00002 0.00034 0.00036 1.90219 R19 2.07107 0.00025 0.00007 -0.00005 0.00002 2.07109 R20 2.05415 0.00069 0.00004 0.00006 0.00010 2.05425 R21 2.07460 -0.00086 -0.00019 -0.00002 -0.00022 2.07439 R22 1.84228 0.00162 0.00009 -0.00006 0.00004 1.84232 A1 2.12695 -0.00141 -0.00091 0.00173 0.00082 2.12778 A2 1.92472 -0.00116 0.00004 0.00056 0.00060 1.92531 A3 1.95175 0.00101 0.00017 0.00001 0.00019 1.95194 A4 1.83031 0.00512 0.00083 -0.00224 -0.00142 1.82889 A5 1.78032 -0.00135 0.00042 -0.00074 -0.00032 1.78000 A6 1.82165 -0.00230 -0.00049 0.00039 -0.00010 1.82155 A7 2.21591 0.01315 0.00290 -0.00673 -0.00383 2.21208 A8 2.06789 -0.00545 -0.00007 0.00057 0.00050 2.06840 A9 2.17438 0.00646 0.00001 -0.00041 -0.00040 2.17398 A10 2.04033 -0.00102 0.00010 -0.00014 -0.00004 2.04030 A11 2.10645 0.00264 0.00020 0.00024 0.00044 2.10689 A12 2.10224 -0.00121 -0.00055 -0.00009 -0.00064 2.10159 A13 2.05582 -0.00130 -0.00005 0.00150 0.00145 2.05727 A14 1.99583 0.00025 0.00097 -0.00261 -0.00164 1.99419 A15 1.94338 -0.00107 0.00064 -0.00107 -0.00043 1.94295 A16 1.89103 0.00009 -0.00044 0.00095 0.00051 1.89154 A17 1.86396 0.00137 -0.00007 0.00086 0.00080 1.86476 A18 1.89343 -0.00116 -0.00054 0.00083 0.00029 1.89372 A19 1.87194 0.00053 -0.00069 0.00130 0.00061 1.87255 A20 2.17957 -0.00132 -0.00058 0.00132 0.00074 2.18031 A21 1.95303 0.00034 0.00014 -0.00129 -0.00115 1.95188 A22 2.15054 0.00098 0.00045 -0.00004 0.00041 2.15096 A23 1.87523 0.00128 0.00017 0.00057 0.00074 1.87597 A24 1.88195 0.00126 0.00021 -0.00030 -0.00009 1.88186 A25 2.03271 0.00053 -0.00008 -0.00012 -0.00017 2.03254 A26 2.17312 -0.00079 -0.00045 -0.00102 -0.00144 2.17167 A27 2.07665 0.00029 -0.00025 0.00069 0.00047 2.07712 A28 1.93193 0.00026 0.00042 -0.00024 0.00018 1.93210 A29 1.88833 -0.00004 0.00025 0.00050 0.00075 1.88908 A30 1.91438 0.00016 -0.00046 0.00039 -0.00007 1.91430 A31 1.91907 -0.00028 -0.00055 -0.00008 -0.00064 1.91843 A32 1.90409 -0.00012 0.00006 -0.00011 -0.00006 1.90403 A33 1.90588 0.00003 0.00029 -0.00046 -0.00017 1.90571 A34 1.86378 0.00009 -0.00004 0.00006 0.00003 1.86381 D1 1.55090 -0.00008 0.00967 -0.02560 -0.01593 1.53496 D2 -0.64756 -0.00227 0.00952 -0.02558 -0.01606 -0.66362 D3 -2.54306 -0.00091 0.00964 -0.02504 -0.01540 -2.55845 D4 0.41005 -0.00078 -0.00242 0.00561 0.00320 0.41325 D5 2.72916 0.00045 -0.00293 0.00654 0.00361 2.73276 D6 -1.68881 -0.00006 -0.00236 0.00509 0.00273 -1.68608 D7 -0.20144 0.00033 0.00244 -0.00280 -0.00037 -0.20181 D8 -2.50185 0.00243 0.00316 -0.00445 -0.00128 -2.50313 D9 1.87920 -0.00191 0.00228 -0.00190 0.00039 1.87958 D10 -2.91926 -0.00041 -0.00457 0.00755 0.00299 -2.91627 D11 0.26016 -0.00005 -0.00625 0.00702 0.00077 0.26093 D12 -3.03923 -0.00060 -0.00651 0.00869 0.00218 -3.03705 D13 0.31336 -0.00120 -0.00436 -0.00069 -0.00504 0.30832 D14 0.06743 -0.00076 -0.00496 0.00918 0.00422 0.07166 D15 -2.86315 -0.00137 -0.00280 -0.00020 -0.00300 -2.86615 D16 0.18114 -0.00127 0.00097 0.01097 0.01194 0.19308 D17 -3.00145 -0.00038 -0.01113 -0.00215 -0.01328 -3.01473 D18 -2.92316 -0.00082 -0.00070 0.01043 0.00974 -2.91343 D19 0.17743 0.00007 -0.01279 -0.00269 -0.01548 0.16195 D20 -1.22046 -0.00208 0.00458 -0.00921 -0.00464 -1.22509 D21 0.89424 -0.00091 0.00570 -0.01080 -0.00511 0.88913 D22 2.94883 -0.00082 0.00495 -0.00924 -0.00430 2.94454 D23 1.71560 -0.00149 0.00241 -0.00026 0.00216 1.71776 D24 -2.45289 -0.00032 0.00353 -0.00185 0.00169 -2.45120 D25 -0.39830 -0.00023 0.00278 -0.00029 0.00250 -0.39580 D26 1.88956 0.00038 -0.00964 0.00004 -0.00960 1.87996 D27 -0.21425 0.00059 -0.00937 -0.00003 -0.00940 -0.22365 D28 -2.29166 0.00049 -0.00960 0.00000 -0.00960 -2.30126 D29 -1.04702 -0.00068 -0.00758 -0.00893 -0.01651 -1.06352 D30 3.13236 -0.00046 -0.00731 -0.00900 -0.01631 3.11605 D31 1.05496 -0.00057 -0.00754 -0.00897 -0.01651 1.03845 D32 2.05650 -0.00077 0.01002 -0.01735 -0.00733 2.04916 D33 -1.07552 0.00001 0.00890 -0.01681 -0.00792 -1.08344 D34 -0.10148 -0.00058 0.00860 -0.01489 -0.00629 -0.10777 D35 3.04969 0.00019 0.00748 -0.01435 -0.00688 3.04281 D36 -2.11412 -0.00133 0.00970 -0.01726 -0.00755 -2.12168 D37 1.03704 -0.00056 0.00858 -0.01672 -0.00814 1.02891 D38 3.12026 -0.00106 0.00003 -0.00066 -0.00062 3.11963 D39 -0.01195 -0.00028 -0.00106 -0.00014 -0.00120 -0.01315 Item Value Threshold Converged? Maximum Force 0.013153 0.002500 NO RMS Force 0.002326 0.001667 NO Maximum Displacement 0.036397 0.010000 NO RMS Displacement 0.011984 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.485681 0.000000 3 N 2.724315 1.629471 0.000000 4 C 3.580439 2.630226 1.308436 0.000000 5 N 4.721299 3.865897 2.314255 1.383899 0.000000 6 C 5.902777 5.084621 3.638473 2.457460 1.443385 7 C 6.095743 5.589017 4.376115 3.155237 2.497133 8 O 6.507445 6.039380 5.036808 3.771859 3.441894 9 O 2.591075 1.668847 2.613118 3.015397 4.388921 10 O 2.569850 1.615832 2.521847 3.730239 4.779435 11 N 3.915190 3.074137 2.358323 1.355528 2.334549 12 C 5.036899 4.336904 2.774636 2.468639 1.460412 13 O 6.193178 5.930375 4.727641 3.720649 2.943752 14 H 6.249714 5.275319 3.940635 2.724265 2.105347 15 H 6.746616 5.919332 4.370956 3.339362 2.069052 16 H 2.562789 2.168490 3.415672 3.840690 5.224585 17 H 2.517342 2.123667 3.289754 4.525796 5.582899 18 H 3.582475 2.725452 2.561587 2.021107 3.231305 19 H 4.791417 4.062437 3.276813 2.096076 2.587719 20 H 5.353785 4.926292 3.492152 3.116780 2.113185 21 H 4.364443 3.692394 2.271308 2.518543 2.075601 22 H 5.992116 5.154730 3.557141 3.247014 2.101813 23 H 6.552371 6.450857 5.408932 4.408137 3.815651 6 7 8 9 10 6 C 0.000000 7 C 1.529232 0.000000 8 O 2.434053 1.210816 0.000000 9 O 5.286016 5.709948 5.850914 0.000000 10 O 6.089216 6.860039 7.400936 2.595030 0.000000 11 N 2.736048 3.030885 3.190985 2.738840 4.359221 12 C 2.487391 3.424106 4.551075 5.283834 4.991372 13 O 2.392104 1.356618 2.259936 6.360602 7.211014 14 H 1.095212 2.123345 2.542701 5.160375 6.215962 15 H 1.095650 2.145325 3.122557 6.255231 6.781735 16 H 6.089723 6.349813 6.393171 0.971237 3.036294 17 H 6.918679 7.593460 8.125463 3.128255 0.969557 18 H 3.727683 3.991939 3.997794 1.912579 3.991188 19 H 2.425704 2.407406 2.300193 3.628122 5.364733 20 H 2.787792 3.278211 4.460126 5.932082 5.735600 21 H 3.384582 4.282245 5.338932 4.884251 4.152134 22 H 2.762633 3.936242 5.069354 6.028837 5.589151 23 H 3.225860 1.885441 2.303328 6.793997 7.834161 11 12 13 14 15 11 N 0.000000 12 C 3.669627 0.000000 13 O 3.901476 3.335716 0.000000 14 H 2.638138 3.333323 3.292359 0.000000 15 H 3.803274 2.525729 2.643339 1.764424 0.000000 16 H 3.446294 6.094864 6.944857 5.983459 7.091524 17 H 5.119320 5.697159 7.847609 7.102085 7.616114 18 H 1.012306 4.479987 4.843896 3.511403 4.784038 19 H 1.006594 4.006211 3.483207 2.199403 3.511994 20 H 4.174281 1.095972 2.763168 3.815606 2.720204 21 H 3.857478 1.087063 4.176162 4.112470 3.565880 22 H 4.394309 1.097718 3.933780 3.473774 2.410740 23 H 4.382227 4.259314 0.974913 3.995669 3.531960 16 17 18 19 20 16 H 0.000000 17 H 3.301586 0.000000 18 H 2.552229 4.696704 0.000000 19 H 4.250322 6.123432 1.739638 0.000000 20 H 6.657311 6.346172 5.035411 4.374331 0.000000 21 H 5.661293 4.787913 4.484207 4.426031 1.787347 22 H 6.900570 6.342271 5.211350 4.655172 1.786951 23 H 7.277154 8.418345 5.247178 3.866398 3.625806 21 22 23 21 H 0.000000 22 H 1.780766 0.000000 23 H 5.031958 4.900038 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.753235 -0.317751 1.667860 2 15 0 -2.421186 -0.064071 0.242154 3 7 0 -1.045445 0.688231 -0.201189 4 6 0 0.114818 0.127817 -0.428633 5 7 0 1.231480 0.938883 -0.530681 6 6 0 2.511180 0.387593 -0.907251 7 6 0 3.149943 -0.503099 0.159146 8 8 0 3.393500 -1.681342 0.023142 9 8 0 -2.419448 -1.495475 -0.615827 10 8 0 -3.546685 0.838319 -0.485758 11 7 0 0.303596 -1.201758 -0.613154 12 6 0 1.201013 2.306573 -0.019506 13 8 0 3.408743 0.182839 1.300603 14 1 0 2.432678 -0.214873 -1.818492 15 1 0 3.194463 1.216516 -1.122791 16 1 0 -2.982331 -2.124410 -0.135300 17 1 0 -4.315026 0.886789 0.103602 18 1 0 -0.529701 -1.762084 -0.741273 19 1 0 1.204987 -1.644160 -0.683904 20 1 0 1.799106 2.391818 0.894919 21 1 0 0.166831 2.569002 0.188593 22 1 0 1.602205 2.993115 -0.776268 23 1 0 3.792426 -0.454151 1.931068 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4317864 0.3610282 0.3324015 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1003.8216178944 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.25951992 A.U. after 10 cycles Convg = 0.7658D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013366995 RMS 0.002314608 Step number 41 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.61D+00 RLast= 5.50D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00060 0.00236 0.00303 0.00517 0.00861 Eigenvalues --- 0.01284 0.02566 0.02831 0.03276 0.03817 Eigenvalues --- 0.03994 0.04640 0.04855 0.05280 0.06261 Eigenvalues --- 0.07473 0.07854 0.08084 0.10669 0.13027 Eigenvalues --- 0.14256 0.15329 0.15725 0.15832 0.15966 Eigenvalues --- 0.16021 0.16192 0.16428 0.16452 0.16902 Eigenvalues --- 0.17596 0.20013 0.21892 0.22744 0.24390 Eigenvalues --- 0.24920 0.25812 0.27390 0.29533 0.34087 Eigenvalues --- 0.34367 0.34580 0.34786 0.35029 0.37704 Eigenvalues --- 0.40905 0.42633 0.43465 0.49303 0.50800 Eigenvalues --- 0.61297 0.61852 0.62575 0.65082 0.65969 Eigenvalues --- 0.75646 0.76709 0.77753 0.84933 0.90281 Eigenvalues --- 0.95236 1.01345 26.493781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.815 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.77072 -1.77072 Cosine: 0.815 > 0.500 Length: 1.253 GDIIS step was calculated using 2 of the last 41 vectors. Iteration 1 RMS(Cart)= 0.04767165 RMS(Int)= 0.00093217 Iteration 2 RMS(Cart)= 0.00133556 RMS(Int)= 0.00006722 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00006722 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80753 0.00361 0.00023 -0.00008 0.00015 2.80768 R2 3.07925 0.00021 0.00056 0.00178 0.00234 3.08159 R3 3.15366 -0.00214 0.00080 0.00223 0.00303 3.15669 R4 3.05348 0.00577 0.00026 -0.00292 -0.00266 3.05082 R5 2.47259 0.00312 0.00013 0.00069 0.00082 2.47341 R6 2.61519 -0.00212 -0.00169 0.00120 -0.00049 2.61470 R7 2.56158 0.00479 0.00215 -0.00146 0.00069 2.56227 R8 2.72760 0.00438 0.00109 -0.00007 0.00102 2.72862 R9 2.75978 0.00062 0.00005 -0.00084 -0.00078 2.75900 R10 2.88983 0.00056 0.00005 -0.00070 -0.00065 2.88918 R11 2.06965 -0.00030 0.00007 -0.00029 -0.00022 2.06943 R12 2.07048 -0.00091 -0.00027 -0.00015 -0.00041 2.07006 R13 2.28811 0.00188 -0.00034 0.00026 -0.00008 2.28803 R14 2.56364 -0.00580 -0.00004 0.00160 0.00155 2.56519 R15 1.83537 0.00131 0.00012 -0.00015 -0.00002 1.83535 R16 1.83220 0.00168 0.00012 -0.00024 -0.00012 1.83207 R17 1.91298 0.00141 0.00024 -0.00048 -0.00025 1.91273 R18 1.90219 0.00214 0.00064 0.00018 0.00082 1.90301 R19 2.07109 0.00028 0.00003 0.00020 0.00022 2.07131 R20 2.05425 0.00063 0.00018 -0.00014 0.00004 2.05429 R21 2.07439 -0.00082 -0.00038 0.00042 0.00004 2.07443 R22 1.84232 0.00161 0.00007 -0.00003 0.00003 1.84235 A1 2.12778 -0.00138 0.00146 0.00335 0.00481 2.13259 A2 1.92531 -0.00121 0.00106 0.00150 0.00256 1.92788 A3 1.95194 0.00100 0.00033 0.00013 0.00046 1.95240 A4 1.82889 0.00521 -0.00251 -0.00510 -0.00761 1.82128 A5 1.78000 -0.00141 -0.00057 -0.00087 -0.00145 1.77855 A6 1.82155 -0.00228 -0.00018 0.00032 0.00013 1.82168 A7 2.21208 0.01337 -0.00678 -0.01102 -0.01780 2.19428 A8 2.06840 -0.00551 0.00089 0.00008 0.00096 2.06936 A9 2.17398 0.00637 -0.00071 -0.00117 -0.00188 2.17209 A10 2.04030 -0.00087 -0.00006 0.00105 0.00099 2.04129 A11 2.10689 0.00275 0.00078 0.00231 0.00297 2.10987 A12 2.10159 -0.00103 -0.00114 0.00173 0.00046 2.10205 A13 2.05727 -0.00159 0.00256 -0.00143 0.00100 2.05827 A14 1.99419 0.00042 -0.00290 -0.00378 -0.00668 1.98751 A15 1.94295 -0.00105 -0.00075 -0.00216 -0.00292 1.94003 A16 1.89154 -0.00002 0.00090 0.00067 0.00158 1.89312 A17 1.86476 0.00126 0.00141 0.00055 0.00193 1.86669 A18 1.89372 -0.00114 0.00051 0.00263 0.00314 1.89686 A19 1.87255 0.00053 0.00108 0.00258 0.00366 1.87621 A20 2.18031 -0.00149 0.00131 0.00107 0.00237 2.18268 A21 1.95188 0.00054 -0.00203 0.00010 -0.00194 1.94995 A22 2.15096 0.00094 0.00073 -0.00121 -0.00049 2.15047 A23 1.87597 0.00121 0.00131 0.00030 0.00161 1.87758 A24 1.88186 0.00125 -0.00016 0.00013 -0.00003 1.88183 A25 2.03254 0.00047 -0.00031 -0.00117 -0.00183 2.03071 A26 2.17167 -0.00063 -0.00255 0.00049 -0.00241 2.16926 A27 2.07712 0.00022 0.00084 0.00109 0.00157 2.07870 A28 1.93210 0.00033 0.00031 0.00046 0.00077 1.93287 A29 1.88908 -0.00019 0.00133 -0.00113 0.00020 1.88928 A30 1.91430 0.00008 -0.00013 0.00020 0.00007 1.91437 A31 1.91843 -0.00022 -0.00113 0.00149 0.00036 1.91879 A32 1.90403 -0.00013 -0.00010 -0.00105 -0.00115 1.90288 A33 1.90571 0.00013 -0.00029 0.00005 -0.00025 1.90546 A34 1.86381 0.00011 0.00005 0.00012 0.00016 1.86397 D1 1.53496 -0.00003 -0.02822 -0.04903 -0.07725 1.45771 D2 -0.66362 -0.00225 -0.02844 -0.04885 -0.07728 -0.74090 D3 -2.55845 -0.00092 -0.02726 -0.04729 -0.07456 -2.63301 D4 0.41325 -0.00080 0.00566 0.01125 0.01691 0.43015 D5 2.73276 0.00049 0.00639 0.01275 0.01914 2.75190 D6 -1.68608 -0.00004 0.00483 0.01014 0.01497 -1.67111 D7 -0.20181 0.00035 -0.00065 0.00243 0.00179 -0.20002 D8 -2.50313 0.00247 -0.00227 -0.00122 -0.00349 -2.50663 D9 1.87958 -0.00196 0.00068 0.00448 0.00517 1.88475 D10 -2.91627 -0.00041 0.00529 0.01521 0.02050 -2.89577 D11 0.26093 -0.00008 0.00136 0.01659 0.01795 0.27887 D12 -3.03705 -0.00052 0.00386 0.02763 0.03149 -3.00557 D13 0.30832 -0.00106 -0.00892 0.01275 0.00382 0.31215 D14 0.07166 -0.00067 0.00748 0.02631 0.03379 0.10545 D15 -2.86615 -0.00121 -0.00531 0.01144 0.00613 -2.86002 D16 0.19308 -0.00125 0.02114 0.01558 0.03670 0.22978 D17 -3.01473 -0.00025 -0.02352 0.02313 -0.00037 -3.01511 D18 -2.91343 -0.00083 0.01724 0.01695 0.03418 -2.87924 D19 0.16195 0.00016 -0.02741 0.02450 -0.00289 0.15905 D20 -1.22509 -0.00199 -0.00821 -0.02353 -0.03177 -1.25686 D21 0.88913 -0.00082 -0.00905 -0.02721 -0.03626 0.85287 D22 2.94454 -0.00080 -0.00761 -0.02490 -0.03252 2.91201 D23 1.71776 -0.00142 0.00382 -0.00868 -0.00485 1.71291 D24 -2.45120 -0.00025 0.00299 -0.01235 -0.00934 -2.46054 D25 -0.39580 -0.00022 0.00442 -0.01004 -0.00560 -0.40140 D26 1.87996 0.00040 -0.01700 0.02242 0.00541 1.88537 D27 -0.22365 0.00059 -0.01665 0.02103 0.00437 -0.21928 D28 -2.30126 0.00050 -0.01701 0.02152 0.00451 -2.29675 D29 -1.06352 -0.00063 -0.02923 0.00754 -0.02168 -1.08520 D30 3.11605 -0.00043 -0.02888 0.00615 -0.02272 3.09333 D31 1.03845 -0.00052 -0.02924 0.00665 -0.02258 1.01586 D32 2.04916 -0.00075 -0.01298 -0.04426 -0.05724 1.99192 D33 -1.08344 0.00007 -0.01402 -0.03815 -0.05217 -1.13561 D34 -0.10777 -0.00062 -0.01114 -0.03940 -0.05053 -0.15830 D35 3.04281 0.00020 -0.01217 -0.03329 -0.04546 2.99736 D36 -2.12168 -0.00132 -0.01338 -0.04398 -0.05736 -2.17904 D37 1.02891 -0.00050 -0.01441 -0.03787 -0.05229 0.97662 D38 3.11963 -0.00108 -0.00111 -0.00443 -0.00553 3.11410 D39 -0.01315 -0.00027 -0.00212 0.00155 -0.00058 -0.01373 Item Value Threshold Converged? Maximum Force 0.013367 0.002500 NO RMS Force 0.002315 0.001667 NO Maximum Displacement 0.135248 0.010000 NO RMS Displacement 0.047532 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.485760 0.000000 3 N 2.729103 1.630708 0.000000 4 C 3.544248 2.620067 1.308870 0.000000 5 N 4.692434 3.858997 2.315062 1.383640 0.000000 6 C 5.866672 5.077305 3.639506 2.459786 1.443925 7 C 6.058180 5.592992 4.391737 3.166850 2.491890 8 O 6.402451 5.994311 5.014151 3.747174 3.418323 9 O 2.594788 1.670448 2.607684 3.016736 4.387133 10 O 2.569121 1.614422 2.520236 3.741441 4.791461 11 N 3.842462 3.053807 2.357863 1.355894 2.335347 12 C 5.034701 4.336160 2.776618 2.468377 1.459998 13 O 6.239947 6.000884 4.798774 3.778592 2.961735 14 H 6.189939 5.249642 3.924682 2.712391 2.103685 15 H 6.720951 5.911086 4.367508 3.338908 2.070504 16 H 2.572517 2.171076 3.415613 3.837859 5.221364 17 H 2.516359 2.122335 3.289453 4.526931 5.586631 18 H 3.526186 2.713021 2.561500 2.020217 3.228148 19 H 4.708235 4.040851 3.276261 2.095481 2.586855 20 H 5.346779 4.924423 3.498788 3.119131 2.113457 21 H 4.382846 3.696602 2.273542 2.518253 2.075405 22 H 5.996472 5.156279 3.555568 3.245478 2.101516 23 H 6.584966 6.513810 5.472341 4.456400 3.824002 6 7 8 9 10 6 C 0.000000 7 C 1.528889 0.000000 8 O 2.435180 1.210772 0.000000 9 O 5.285800 5.746178 5.846550 0.000000 10 O 6.105332 6.877834 7.382254 2.595335 0.000000 11 N 2.742727 3.047694 3.165665 2.748011 4.376445 12 C 2.488250 3.416608 4.530208 5.281935 4.989799 13 O 2.390913 1.357440 2.260336 6.465487 7.272207 14 H 1.095094 2.124420 2.549419 5.131993 6.229828 15 H 1.095430 2.147187 3.141095 6.245072 6.791430 16 H 6.085842 6.382632 6.377275 0.971225 3.030522 17 H 6.924701 7.595410 8.084281 3.130856 0.969492 18 H 3.725507 4.014989 3.978812 1.925614 4.012744 19 H 2.434447 2.419640 2.272646 3.640752 5.382932 20 H 2.798395 3.275693 4.443228 5.942972 5.721305 21 H 3.385063 4.281485 5.315979 4.881211 4.142293 22 H 2.754425 3.917844 5.051036 6.016371 5.599256 23 H 3.225052 1.886276 2.303801 6.904958 7.886127 11 12 13 14 15 11 N 0.000000 12 C 3.669381 0.000000 13 O 3.962529 3.342902 0.000000 14 H 2.630807 3.334593 3.290507 0.000000 15 H 3.807813 2.529939 2.622365 1.766523 0.000000 16 H 3.437586 6.098671 7.057625 5.946201 7.081449 17 H 5.118352 5.693936 7.897689 7.105010 7.619973 18 H 1.012175 4.478888 4.923103 3.484897 4.776879 19 H 1.007027 4.003870 3.526625 2.201879 3.520755 20 H 4.174674 1.096089 2.772758 3.825513 2.743045 21 H 3.856773 1.087083 4.205701 4.108489 3.566375 22 H 4.394817 1.097739 3.908628 3.473480 2.399214 23 H 4.436821 4.257051 0.974930 3.995810 3.519085 16 17 18 19 20 16 H 0.000000 17 H 3.298259 0.000000 18 H 2.544713 4.703923 0.000000 19 H 4.243519 6.120690 1.740703 0.000000 20 H 6.674998 6.325786 5.041052 4.371079 0.000000 21 H 5.667638 4.782320 4.484299 4.423446 1.787687 22 H 6.893857 6.354797 5.205023 4.654827 1.786329 23 H 7.397297 8.455840 5.327209 3.903943 3.621816 21 22 23 21 H 0.000000 22 H 1.780644 0.000000 23 H 5.050678 4.871925 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.709858 -0.370395 1.669072 2 15 0 -2.420256 -0.060992 0.245034 3 7 0 -1.052831 0.696942 -0.218535 4 6 0 0.105576 0.124158 -0.426266 5 7 0 1.230512 0.923559 -0.525946 6 6 0 2.503311 0.366381 -0.918954 7 6 0 3.154162 -0.507196 0.153781 8 8 0 3.342797 -1.699471 0.059627 9 8 0 -2.452451 -1.455700 -0.673742 10 8 0 -3.559321 0.876917 -0.410112 11 7 0 0.283264 -1.210109 -0.589383 12 6 0 1.209189 2.295877 -0.028069 13 8 0 3.488794 0.213930 1.254073 14 1 0 2.403591 -0.252058 -1.817185 15 1 0 3.183248 1.190622 -1.160365 16 1 0 -3.016205 -2.097970 -0.212278 17 1 0 -4.308078 0.907938 0.204962 18 1 0 -0.552294 -1.758281 -0.750158 19 1 0 1.182443 -1.660116 -0.644818 20 1 0 1.804606 2.385917 0.887783 21 1 0 0.176360 2.569075 0.172874 22 1 0 1.619363 2.971901 -0.789501 23 1 0 3.871064 -0.412461 1.895938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4393506 0.3604406 0.3315126 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1003.7688300820 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.25959681 A.U. after 12 cycles Convg = 0.7107D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013944319 RMS 0.002418090 Step number 42 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 2.15D-01 DXMaxT set to 6.45D-01 Eigenvalues --- 0.00060 0.00241 0.00320 0.00509 0.00724 Eigenvalues --- 0.01290 0.02549 0.02849 0.03238 0.03778 Eigenvalues --- 0.03985 0.04640 0.04840 0.05269 0.06315 Eigenvalues --- 0.07445 0.07846 0.08071 0.10655 0.12995 Eigenvalues --- 0.14263 0.15331 0.15781 0.15841 0.15969 Eigenvalues --- 0.16018 0.16259 0.16430 0.16597 0.16752 Eigenvalues --- 0.17632 0.19919 0.21778 0.22835 0.24414 Eigenvalues --- 0.24964 0.26783 0.27285 0.28729 0.34099 Eigenvalues --- 0.34391 0.34592 0.34758 0.35017 0.37661 Eigenvalues --- 0.40776 0.42477 0.43317 0.49220 0.50755 Eigenvalues --- 0.60282 0.61288 0.62387 0.65008 0.66021 Eigenvalues --- 0.75633 0.76709 0.77730 0.84826 0.90047 Eigenvalues --- 0.95214 1.01328 25.486151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.926 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.44608 -0.44608 Cosine: 0.926 > 0.500 Length: 1.148 GDIIS step was calculated using 2 of the last 42 vectors. Iteration 1 RMS(Cart)= 0.03548471 RMS(Int)= 0.00067579 Iteration 2 RMS(Cart)= 0.00082605 RMS(Int)= 0.00002464 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00002464 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80768 0.00370 0.00007 -0.00015 -0.00008 2.80760 R2 3.08159 0.00040 0.00104 0.00075 0.00179 3.08338 R3 3.15669 -0.00290 0.00135 0.00039 0.00174 3.15843 R4 3.05082 0.00650 -0.00119 -0.00145 -0.00264 3.04818 R5 2.47341 0.00342 0.00037 0.00016 0.00053 2.47393 R6 2.61470 -0.00222 -0.00022 0.00092 0.00070 2.61540 R7 2.56227 0.00458 0.00031 -0.00142 -0.00111 2.56116 R8 2.72862 0.00432 0.00046 0.00009 0.00054 2.72917 R9 2.75900 0.00073 -0.00035 -0.00056 -0.00091 2.75808 R10 2.88918 0.00054 -0.00029 -0.00050 -0.00078 2.88840 R11 2.06943 -0.00034 -0.00010 -0.00064 -0.00074 2.06868 R12 2.07006 -0.00089 -0.00018 -0.00013 -0.00031 2.06975 R13 2.28803 0.00206 -0.00004 0.00043 0.00040 2.28842 R14 2.56519 -0.00628 0.00069 0.00067 0.00137 2.56655 R15 1.83535 0.00140 -0.00001 -0.00001 -0.00002 1.83533 R16 1.83207 0.00169 -0.00006 -0.00009 -0.00015 1.83192 R17 1.91273 0.00148 -0.00011 -0.00026 -0.00037 1.91236 R18 1.90301 0.00215 0.00037 0.00012 0.00049 1.90349 R19 2.07131 0.00023 0.00010 0.00005 0.00015 2.07146 R20 2.05429 0.00063 0.00002 -0.00010 -0.00008 2.05421 R21 2.07443 -0.00081 0.00002 0.00041 0.00043 2.07486 R22 1.84235 0.00165 0.00001 0.00007 0.00009 1.84244 A1 2.13259 -0.00141 0.00215 0.00001 0.00216 2.13474 A2 1.92788 -0.00145 0.00114 0.00109 0.00224 1.93011 A3 1.95240 0.00101 0.00020 -0.00030 -0.00010 1.95229 A4 1.82128 0.00552 -0.00340 -0.00205 -0.00544 1.81584 A5 1.77855 -0.00150 -0.00065 0.00165 0.00100 1.77954 A6 1.82168 -0.00219 0.00006 -0.00058 -0.00053 1.82115 A7 2.19428 0.01394 -0.00794 -0.00413 -0.01207 2.18221 A8 2.06936 -0.00563 0.00043 0.00025 0.00068 2.07004 A9 2.17209 0.00688 -0.00084 -0.00036 -0.00120 2.17090 A10 2.04129 -0.00127 0.00044 0.00006 0.00050 2.04179 A11 2.10987 0.00230 0.00133 0.00031 0.00154 2.11141 A12 2.10205 -0.00074 0.00020 0.00212 0.00223 2.10427 A13 2.05827 -0.00147 0.00045 -0.00149 -0.00114 2.05713 A14 1.98751 0.00055 -0.00298 -0.00377 -0.00677 1.98075 A15 1.94003 -0.00098 -0.00130 -0.00121 -0.00253 1.93750 A16 1.89312 -0.00013 0.00071 0.00056 0.00128 1.89440 A17 1.86669 0.00111 0.00086 -0.00102 -0.00020 1.86650 A18 1.89686 -0.00106 0.00140 0.00318 0.00458 1.90145 A19 1.87621 0.00050 0.00163 0.00272 0.00434 1.88055 A20 2.18268 -0.00187 0.00106 0.00002 0.00107 2.18375 A21 1.94995 0.00092 -0.00086 0.00087 -0.00000 1.94994 A22 2.15047 0.00093 -0.00022 -0.00097 -0.00120 2.14927 A23 1.87758 0.00117 0.00072 -0.00037 0.00035 1.87793 A24 1.88183 0.00129 -0.00001 0.00006 0.00005 1.88189 A25 2.03071 0.00062 -0.00082 -0.00029 -0.00120 2.02951 A26 2.16926 -0.00061 -0.00108 0.00075 -0.00041 2.16885 A27 2.07870 0.00011 0.00070 0.00073 0.00134 2.08004 A28 1.93287 0.00024 0.00034 -0.00025 0.00010 1.93297 A29 1.88928 -0.00024 0.00009 -0.00100 -0.00091 1.88837 A30 1.91437 0.00010 0.00003 0.00072 0.00075 1.91512 A31 1.91879 -0.00015 0.00016 0.00137 0.00153 1.92032 A32 1.90288 -0.00010 -0.00051 -0.00093 -0.00144 1.90144 A33 1.90546 0.00016 -0.00011 0.00011 0.00000 1.90546 A34 1.86397 0.00010 0.00007 -0.00030 -0.00023 1.86374 D1 1.45771 0.00011 -0.03446 -0.00554 -0.04000 1.41771 D2 -0.74090 -0.00207 -0.03447 -0.00511 -0.03958 -0.78048 D3 -2.63301 -0.00089 -0.03326 -0.00442 -0.03768 -2.67069 D4 0.43015 -0.00076 0.00754 0.00107 0.00862 0.43877 D5 2.75190 0.00056 0.00854 0.00032 0.00885 2.76075 D6 -1.67111 0.00007 0.00668 0.00121 0.00789 -1.66322 D7 -0.20002 0.00040 0.00080 0.01920 0.02000 -0.18002 D8 -2.50663 0.00263 -0.00156 0.01817 0.01662 -2.49001 D9 1.88475 -0.00214 0.00230 0.01999 0.02230 1.90705 D10 -2.89577 -0.00043 0.00915 -0.00108 0.00807 -2.88771 D11 0.27887 -0.00006 0.00801 0.00060 0.00861 0.28748 D12 -3.00557 -0.00045 0.01405 0.01545 0.02951 -2.97605 D13 0.31215 -0.00096 0.00171 0.00932 0.01101 0.32316 D14 0.10545 -0.00062 0.01507 0.01389 0.02898 0.13442 D15 -2.86002 -0.00113 0.00273 0.00775 0.01047 -2.84955 D16 0.22978 -0.00137 0.01637 0.00211 0.01847 0.24825 D17 -3.01511 -0.00009 -0.00017 0.01572 0.01555 -2.99955 D18 -2.87924 -0.00094 0.01525 0.00376 0.01900 -2.86024 D19 0.15905 0.00034 -0.00129 0.01737 0.01608 0.17514 D20 -1.25686 -0.00183 -0.01417 -0.01111 -0.02529 -1.28215 D21 0.85287 -0.00072 -0.01617 -0.01605 -0.03221 0.82067 D22 2.91201 -0.00075 -0.01451 -0.01309 -0.02760 2.88441 D23 1.71291 -0.00128 -0.00216 -0.00477 -0.00694 1.70596 D24 -2.46054 -0.00017 -0.00417 -0.00971 -0.01386 -2.47441 D25 -0.40140 -0.00020 -0.00250 -0.00675 -0.00926 -0.41066 D26 1.88537 0.00036 0.00241 0.01928 0.02169 1.90705 D27 -0.21928 0.00056 0.00195 0.01838 0.02033 -0.19896 D28 -2.29675 0.00046 0.00201 0.01843 0.02044 -2.27632 D29 -1.08520 -0.00050 -0.00967 0.01315 0.00349 -1.08172 D30 3.09333 -0.00030 -0.01014 0.01226 0.00213 3.09546 D31 1.01586 -0.00040 -0.01007 0.01231 0.00224 1.01810 D32 1.99192 -0.00074 -0.02554 -0.03574 -0.06127 1.93065 D33 -1.13561 0.00009 -0.02327 -0.02978 -0.05304 -1.18864 D34 -0.15830 -0.00067 -0.02254 -0.03099 -0.05353 -0.21183 D35 2.99736 0.00017 -0.02028 -0.02502 -0.04530 2.95206 D36 -2.17904 -0.00131 -0.02559 -0.03523 -0.06083 -2.23987 D37 0.97662 -0.00047 -0.02332 -0.02926 -0.05259 0.92403 D38 3.11410 -0.00111 -0.00247 -0.00476 -0.00722 3.10689 D39 -0.01373 -0.00027 -0.00026 0.00107 0.00081 -0.01292 Item Value Threshold Converged? Maximum Force 0.013944 0.002500 NO RMS Force 0.002418 0.001667 NO Maximum Displacement 0.116506 0.010000 NO RMS Displacement 0.035382 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.485718 0.000000 3 N 2.731527 1.631656 0.000000 4 C 3.522856 2.613140 1.309149 0.000000 5 N 4.676750 3.855243 2.316090 1.384011 0.000000 6 C 5.849942 5.072755 3.639597 2.461431 1.444213 7 C 6.047242 5.599502 4.402997 3.174161 2.486282 8 O 6.325973 5.948426 4.983630 3.715077 3.391718 9 O 2.597534 1.671368 2.603641 3.014027 4.382923 10 O 2.567820 1.613026 2.520912 3.746807 4.799507 11 N 3.799093 3.039231 2.356844 1.355308 2.335527 12 C 5.035779 4.340237 2.782087 2.469843 1.459516 13 O 6.310231 6.074054 4.865467 3.832081 2.982478 14 H 6.151111 5.226454 3.909171 2.701188 2.101857 15 H 6.709996 5.904913 4.363600 3.338232 2.071555 16 H 2.578274 2.172149 3.414232 3.832382 5.215984 17 H 2.512968 2.121059 3.285630 4.523139 5.584209 18 H 3.490993 2.701945 2.560363 2.018807 3.225891 19 H 4.652647 4.023165 3.275038 2.094939 2.587857 20 H 5.366183 4.944762 3.520382 3.128613 2.113166 21 H 4.384551 3.700970 2.278847 2.517479 2.074291 22 H 5.991112 5.149132 3.546672 3.241372 2.101805 23 H 6.643735 6.578184 5.529313 4.498448 3.833935 6 7 8 9 10 6 C 0.000000 7 C 1.528474 0.000000 8 O 2.435646 1.210982 0.000000 9 O 5.279257 5.763291 5.817502 0.000000 10 O 6.112207 6.890047 7.349937 2.594445 0.000000 11 N 2.747374 3.058210 3.131106 2.747773 4.381068 12 C 2.487225 3.405987 4.503620 5.282016 4.999118 13 O 2.391137 1.358162 2.260432 6.545856 7.338515 14 H 1.094701 2.123626 2.553868 5.101554 6.226224 15 H 1.095264 2.150081 3.160277 6.231043 6.793551 16 H 6.077792 6.398782 6.341060 0.971213 3.026157 17 H 6.922641 7.596464 8.037488 3.140076 0.969413 18 H 3.723424 4.028334 3.946867 1.926693 4.018488 19 H 2.445820 2.423690 2.232782 3.641696 5.387906 20 H 2.795736 3.260973 4.412987 5.961004 5.740897 21 H 3.383963 4.270084 5.279323 4.882434 4.152450 22 H 2.754730 3.910619 5.040480 6.000435 5.598144 23 H 3.225006 1.886782 2.303245 6.984666 7.942779 11 12 13 14 15 11 N 0.000000 12 C 3.668686 0.000000 13 O 4.015607 3.351262 0.000000 14 H 2.622561 3.335487 3.287398 0.000000 15 H 3.810600 2.531822 2.605068 1.768878 0.000000 16 H 3.426825 6.101005 7.144974 5.911003 7.068290 17 H 5.113060 5.692374 7.955739 7.093778 7.614628 18 H 1.011978 4.478527 4.986934 3.463241 4.770791 19 H 1.007284 4.000761 3.557637 2.212466 3.532610 20 H 4.177470 1.096170 2.776522 3.823699 2.745489 21 H 3.853035 1.087039 4.223224 4.108319 3.567631 22 H 4.393658 1.097967 3.902062 3.479645 2.400587 23 H 4.481259 4.254789 0.974976 3.993754 3.509706 16 17 18 19 20 16 H 0.000000 17 H 3.306515 0.000000 18 H 2.533678 4.704893 0.000000 19 H 4.230867 6.112593 1.741440 0.000000 20 H 6.697160 6.333741 5.049433 4.363177 0.000000 21 H 5.670919 4.780275 4.483126 4.416192 1.788675 22 H 6.880858 6.345323 5.198221 4.659202 1.785663 23 H 7.484993 8.503144 5.387160 3.924887 3.613213 21 22 23 21 H 0.000000 22 H 1.780794 0.000000 23 H 5.054257 4.861423 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.693700 -0.391796 1.667103 2 15 0 -2.422511 -0.055944 0.245478 3 7 0 -1.057981 0.704296 -0.226107 4 6 0 0.098606 0.121910 -0.418479 5 7 0 1.230219 0.912534 -0.517748 6 6 0 2.495474 0.351009 -0.929537 7 6 0 3.157494 -0.511759 0.144517 8 8 0 3.287903 -1.714440 0.089457 9 8 0 -2.468499 -1.431685 -0.702517 10 8 0 -3.567155 0.895815 -0.375649 11 7 0 0.267308 -1.214701 -0.566361 12 6 0 1.221913 2.285753 -0.023394 13 8 0 3.568522 0.231998 1.203991 14 1 0 2.374981 -0.279870 -1.816015 15 1 0 3.171400 1.171541 -1.193076 16 1 0 -3.033405 -2.080310 -0.251495 17 1 0 -4.299787 0.931257 0.258193 18 1 0 -0.569590 -1.754963 -0.744734 19 1 0 1.163643 -1.673254 -0.596940 20 1 0 1.835297 2.376847 0.880515 21 1 0 0.193442 2.561583 0.195283 22 1 0 1.619965 2.959372 -0.793668 23 1 0 3.947417 -0.388559 1.853549 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4494302 0.3597458 0.3304858 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1003.8338861520 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.25964948 A.U. after 12 cycles Convg = 0.7942D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.015704385 RMS 0.002701802 Step number 43 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.34D+00 RLast= 1.78D-01 DXMaxT set to 6.45D-01 Eigenvalues --- 0.00069 0.00224 0.00289 0.00522 0.00687 Eigenvalues --- 0.01289 0.02512 0.02869 0.03225 0.03745 Eigenvalues --- 0.03946 0.04658 0.04730 0.05432 0.06360 Eigenvalues --- 0.07624 0.07839 0.08077 0.10633 0.12975 Eigenvalues --- 0.14140 0.15294 0.15720 0.15852 0.15984 Eigenvalues --- 0.16016 0.16211 0.16415 0.16602 0.16846 Eigenvalues --- 0.17672 0.19869 0.21620 0.22976 0.24494 Eigenvalues --- 0.25010 0.26105 0.27670 0.28458 0.34117 Eigenvalues --- 0.34390 0.34588 0.34769 0.35017 0.37593 Eigenvalues --- 0.40635 0.42669 0.43338 0.49142 0.50769 Eigenvalues --- 0.58626 0.61321 0.62413 0.64891 0.67210 Eigenvalues --- 0.75507 0.76706 0.77731 0.84751 0.90027 Eigenvalues --- 0.95056 1.01520 20.861311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.270 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.92701 -0.73630 -1.59730 0.58167 0.82492 Cosine: 0.751 > 0.670 Length: 1.784 GDIIS step was calculated using 5 of the last 43 vectors. Iteration 1 RMS(Cart)= 0.01517863 RMS(Int)= 0.00014285 Iteration 2 RMS(Cart)= 0.00016494 RMS(Int)= 0.00004474 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004474 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80760 0.00386 0.00005 -0.00005 0.00000 2.80760 R2 3.08338 0.00085 -0.00097 0.00101 0.00004 3.08342 R3 3.15843 -0.00337 0.00005 -0.00003 0.00002 3.15845 R4 3.04818 0.00728 0.00005 -0.00025 -0.00020 3.04797 R5 2.47393 0.00400 -0.00095 0.00033 -0.00062 2.47331 R6 2.61540 -0.00251 0.00078 0.00014 0.00093 2.61633 R7 2.56116 0.00492 -0.00017 -0.00074 -0.00091 2.56025 R8 2.72917 0.00461 0.00115 0.00015 0.00130 2.73046 R9 2.75808 0.00088 -0.00019 0.00010 -0.00009 2.75799 R10 2.88840 0.00065 -0.00014 -0.00044 -0.00058 2.88782 R11 2.06868 -0.00019 -0.00052 0.00012 -0.00040 2.06829 R12 2.06975 -0.00091 -0.00040 0.00003 -0.00038 2.06937 R13 2.28842 0.00211 0.00044 0.00025 0.00069 2.28912 R14 2.56655 -0.00676 -0.00083 0.00010 -0.00073 2.56583 R15 1.83533 0.00148 0.00017 0.00005 0.00022 1.83555 R16 1.83192 0.00172 0.00026 -0.00009 0.00016 1.83209 R17 1.91236 0.00160 0.00028 -0.00007 0.00021 1.91257 R18 1.90349 0.00235 0.00022 0.00028 0.00049 1.90398 R19 2.07146 0.00018 0.00048 -0.00021 0.00027 2.07173 R20 2.05421 0.00072 -0.00001 0.00023 0.00022 2.05442 R21 2.07486 -0.00087 -0.00023 0.00007 -0.00016 2.07469 R22 1.84244 0.00167 0.00048 0.00002 0.00051 1.84294 A1 2.13474 -0.00154 -0.00261 0.00066 -0.00196 2.13279 A2 1.93011 -0.00167 0.00192 0.00112 0.00303 1.93314 A3 1.95229 0.00105 0.00056 -0.00037 0.00020 1.95249 A4 1.81584 0.00627 -0.00052 -0.00140 -0.00191 1.81392 A5 1.77954 -0.00170 0.00310 0.00001 0.00312 1.78266 A6 1.82115 -0.00243 -0.00268 -0.00027 -0.00293 1.81822 A7 2.18221 0.01570 0.00477 -0.00375 0.00102 2.18323 A8 2.07004 -0.00644 -0.00022 -0.00081 -0.00103 2.06901 A9 2.17090 0.00815 -0.00087 0.00104 0.00017 2.17107 A10 2.04179 -0.00172 0.00121 -0.00023 0.00098 2.04277 A11 2.11141 0.00238 0.00236 0.00022 0.00280 2.11421 A12 2.10427 -0.00113 0.00040 -0.00052 0.00009 2.10437 A13 2.05713 -0.00116 -0.00314 0.00096 -0.00197 2.05515 A14 1.98075 0.00080 -0.00055 -0.00250 -0.00302 1.97772 A15 1.93750 -0.00103 0.00078 0.00004 0.00086 1.93836 A16 1.89440 -0.00020 -0.00137 0.00111 -0.00029 1.89411 A17 1.86650 0.00117 -0.00126 0.00023 -0.00094 1.86556 A18 1.90145 -0.00121 0.00185 0.00112 0.00297 1.90442 A19 1.88055 0.00045 0.00052 0.00012 0.00065 1.88120 A20 2.18375 -0.00199 -0.00242 -0.00078 -0.00319 2.18056 A21 1.94994 0.00104 0.00192 0.00088 0.00281 1.95275 A22 2.14927 0.00093 0.00039 -0.00011 0.00028 2.14955 A23 1.87793 0.00120 0.00041 -0.00023 0.00018 1.87811 A24 1.88189 0.00128 0.00120 0.00005 0.00125 1.88314 A25 2.02951 0.00086 -0.00161 0.00088 -0.00080 2.02871 A26 2.16885 -0.00086 -0.00099 -0.00063 -0.00169 2.16716 A27 2.08004 0.00013 -0.00031 0.00095 0.00057 2.08061 A28 1.93297 0.00012 0.00199 -0.00130 0.00069 1.93366 A29 1.88837 -0.00008 -0.00066 0.00044 -0.00022 1.88815 A30 1.91512 0.00018 -0.00142 0.00127 -0.00015 1.91496 A31 1.92032 -0.00021 -0.00029 0.00040 0.00011 1.92043 A32 1.90144 -0.00005 -0.00120 0.00002 -0.00118 1.90025 A33 1.90546 0.00004 0.00159 -0.00082 0.00077 1.90623 A34 1.86374 0.00012 -0.00041 -0.00008 -0.00049 1.86325 D1 1.41771 0.00025 0.01719 -0.01110 0.00611 1.42382 D2 -0.78048 -0.00225 0.01707 -0.01185 0.00518 -0.77530 D3 -2.67069 -0.00098 0.01899 -0.01114 0.00787 -2.66281 D4 0.43877 -0.00083 -0.00494 0.01158 0.00665 0.44542 D5 2.76075 0.00074 -0.00733 0.01216 0.00482 2.76557 D6 -1.66322 0.00021 -0.00504 0.01161 0.00657 -1.65665 D7 -0.18002 0.00039 0.03114 0.00225 0.03340 -0.14662 D8 -2.49001 0.00290 0.03179 0.00166 0.03344 -2.45657 D9 1.90705 -0.00253 0.03211 0.00324 0.03535 1.94240 D10 -2.88771 -0.00031 -0.01482 0.00667 -0.00815 -2.89586 D11 0.28748 0.00004 -0.01982 0.00703 -0.01279 0.27470 D12 -2.97605 -0.00054 -0.00109 0.00972 0.00864 -2.96741 D13 0.32316 -0.00109 -0.00297 0.00471 0.00172 0.32487 D14 0.13442 -0.00066 0.00348 0.00941 0.01292 0.14734 D15 -2.84955 -0.00122 0.00161 0.00441 0.00600 -2.84355 D16 0.24825 -0.00147 0.01199 0.00134 0.01332 0.26158 D17 -2.99955 -0.00002 -0.02063 0.01460 -0.00602 -3.00558 D18 -2.86024 -0.00103 0.00709 0.00170 0.00879 -2.85145 D19 0.17514 0.00042 -0.02553 0.01497 -0.01056 0.16458 D20 -1.28215 -0.00193 -0.00092 -0.00772 -0.00861 -1.29076 D21 0.82067 -0.00060 -0.00212 -0.00915 -0.01132 0.80935 D22 2.88441 -0.00077 -0.00189 -0.00829 -0.01019 2.87422 D23 1.70596 -0.00140 0.00122 -0.00297 -0.00171 1.70426 D24 -2.47441 -0.00007 0.00002 -0.00440 -0.00442 -2.47882 D25 -0.41066 -0.00024 0.00025 -0.00355 -0.00329 -0.41395 D26 1.90705 0.00034 -0.01182 0.00651 -0.00535 1.90170 D27 -0.19896 0.00058 -0.01226 0.00652 -0.00576 -0.20472 D28 -2.27632 0.00047 -0.01297 0.00653 -0.00648 -2.28280 D29 -1.08172 -0.00051 -0.01421 0.00171 -0.01246 -1.09418 D30 3.09546 -0.00027 -0.01464 0.00173 -0.01288 3.08259 D31 1.01810 -0.00038 -0.01535 0.00173 -0.01359 1.00451 D32 1.93065 -0.00063 -0.00910 -0.01910 -0.02820 1.90245 D33 -1.18864 0.00007 -0.00509 -0.01852 -0.02362 -1.21227 D34 -0.21183 -0.00068 -0.00897 -0.01771 -0.02668 -0.23851 D35 2.95206 0.00003 -0.00496 -0.01713 -0.02211 2.92995 D36 -2.23987 -0.00122 -0.00994 -0.01854 -0.02845 -2.26832 D37 0.92403 -0.00052 -0.00593 -0.01796 -0.02388 0.90015 D38 3.10689 -0.00106 -0.00670 -0.00088 -0.00761 3.09928 D39 -0.01292 -0.00033 -0.00280 -0.00031 -0.00308 -0.01600 Item Value Threshold Converged? Maximum Force 0.015704 0.002500 NO RMS Force 0.002702 0.001667 NO Maximum Displacement 0.056480 0.010000 NO RMS Displacement 0.015166 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.485718 0.000000 3 N 2.730076 1.631676 0.000000 4 C 3.524002 2.613558 1.308821 0.000000 5 N 4.680110 3.856222 2.315527 1.384501 0.000000 6 C 5.859341 5.076484 3.640528 2.464404 1.444899 7 C 6.066032 5.611008 4.407173 3.178530 2.484126 8 O 6.319566 5.937042 4.968093 3.699760 3.377867 9 O 2.600253 1.671381 2.601720 3.010168 4.378648 10 O 2.567899 1.612919 2.524024 3.747943 4.800683 11 N 3.797116 3.038395 2.356235 1.354826 2.336235 12 C 5.039343 4.341807 2.781603 2.470286 1.459467 13 O 6.362050 6.113869 4.892856 3.856518 2.994457 14 H 6.154737 5.225431 3.908131 2.701950 2.102897 15 H 6.717406 5.904924 4.361119 3.339089 2.071789 16 H 2.583614 2.172369 3.413650 3.831514 5.215411 17 H 2.511569 2.121902 3.279557 4.518990 5.576123 18 H 3.490996 2.701943 2.560443 2.017975 3.225411 19 H 4.655647 4.024465 3.274303 2.093806 2.586634 20 H 5.368862 4.945312 3.517616 3.127625 2.113724 21 H 4.388667 3.702976 2.278466 2.518178 2.074175 22 H 5.995659 5.152347 3.549289 3.243527 2.101587 23 H 6.690232 6.612171 5.549439 4.515036 3.839345 6 7 8 9 10 6 C 0.000000 7 C 1.528168 0.000000 8 O 2.433695 1.211350 0.000000 9 O 5.276672 5.770096 5.802842 0.000000 10 O 6.112684 6.898273 7.337056 2.591424 0.000000 11 N 2.753602 3.065252 3.115830 2.744926 4.380991 12 C 2.486289 3.401359 4.490430 5.278827 5.002546 13 O 2.392828 1.357776 2.260577 6.577699 7.374452 14 H 1.094489 2.122497 2.551978 5.093537 6.221788 15 H 1.095065 2.151849 3.167887 6.224144 6.788827 16 H 6.080337 6.412949 6.332771 0.971329 3.020194 17 H 6.917437 7.600573 8.023204 3.153739 0.969499 18 H 3.726593 4.036822 3.933606 1.924302 4.017529 19 H 2.450844 2.430570 2.218480 3.639908 5.388107 20 H 2.800095 3.258983 4.402329 5.957582 5.743858 21 H 3.383363 4.269881 5.266614 4.880125 4.156508 22 H 2.747493 3.898264 5.025904 5.998308 5.603622 23 H 3.225930 1.886315 2.302980 7.012349 7.973719 11 12 13 14 15 11 N 0.000000 12 C 3.668367 0.000000 13 O 4.038793 3.359294 0.000000 14 H 2.627815 3.336237 3.285924 0.000000 15 H 3.815565 2.530503 2.600642 1.768968 0.000000 16 H 3.426158 6.101347 7.186636 5.906777 7.066822 17 H 5.113957 5.679855 7.985871 7.087154 7.602109 18 H 1.012086 4.478096 5.014413 3.462868 4.771792 19 H 1.007545 3.999048 3.576008 2.216006 3.537703 20 H 4.174801 1.096312 2.787634 3.828366 2.754730 21 H 3.852924 1.087154 4.241878 4.107525 3.564395 22 H 4.395610 1.097879 3.892574 3.477740 2.388815 23 H 4.496986 4.257183 0.975244 3.991869 3.509439 16 17 18 19 20 16 H 0.000000 17 H 3.321581 0.000000 18 H 2.533040 4.710895 0.000000 19 H 4.232950 6.114725 1.742051 0.000000 20 H 6.698079 6.319405 5.047705 4.360709 0.000000 21 H 5.671793 4.765890 4.483229 4.415422 1.788953 22 H 6.881457 6.334485 5.199310 4.657666 1.784953 23 H 7.523473 8.529571 5.408984 3.937334 3.616864 21 22 23 21 H 0.000000 22 H 1.781304 0.000000 23 H 5.066707 4.850101 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.705424 -0.384681 1.666566 2 15 0 -2.427419 -0.053004 0.245277 3 7 0 -1.057905 0.702547 -0.219417 4 6 0 0.096796 0.116781 -0.410618 5 7 0 1.229902 0.905692 -0.513246 6 6 0 2.493980 0.346479 -0.934103 7 6 0 3.163954 -0.509949 0.139658 8 8 0 3.270092 -1.715948 0.098814 9 8 0 -2.469848 -1.428463 -0.703315 10 8 0 -3.569044 0.896528 -0.384475 11 7 0 0.262848 -1.220696 -0.548955 12 6 0 1.224728 2.279797 -0.021461 13 8 0 3.607281 0.239762 1.181269 14 1 0 2.368524 -0.289751 -1.815795 15 1 0 3.164261 1.168235 -1.207248 16 1 0 -3.042413 -2.074721 -0.258341 17 1 0 -4.292364 0.959067 0.258041 18 1 0 -0.574349 -1.758838 -0.732865 19 1 0 1.159446 -1.679030 -0.583433 20 1 0 1.835310 2.371180 0.884486 21 1 0 0.196272 2.559566 0.192807 22 1 0 1.628770 2.950268 -0.791239 23 1 0 3.982710 -0.379951 1.834039 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4565673 0.3586948 0.3294563 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1003.5796563640 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.25974314 A.U. after 11 cycles Convg = 0.7371D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.016086990 RMS 0.002752732 Step number 44 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.71D+00 RLast= 9.84D-02 DXMaxT set to 6.45D-01 Eigenvalues --- 0.00053 0.00253 0.00266 0.00517 0.00601 Eigenvalues --- 0.01289 0.02329 0.02930 0.03235 0.03446 Eigenvalues --- 0.03885 0.04445 0.04671 0.05662 0.06333 Eigenvalues --- 0.07478 0.07823 0.08088 0.10519 0.12929 Eigenvalues --- 0.14316 0.15201 0.15642 0.15869 0.15959 Eigenvalues --- 0.16045 0.16159 0.16398 0.16613 0.16840 Eigenvalues --- 0.17679 0.19936 0.21418 0.23058 0.24248 Eigenvalues --- 0.24526 0.25211 0.28130 0.28730 0.34128 Eigenvalues --- 0.34413 0.34652 0.34769 0.35058 0.37509 Eigenvalues --- 0.40572 0.43121 0.44077 0.50640 0.50956 Eigenvalues --- 0.56763 0.61433 0.62505 0.64671 0.68653 Eigenvalues --- 0.75559 0.76705 0.77954 0.85041 0.90591 Eigenvalues --- 0.95043 1.02571 11.990651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.955 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 3.32802 -2.32802 Cosine: 0.955 > 0.500 Length: 1.092 GDIIS step was calculated using 2 of the last 44 vectors. Iteration 1 RMS(Cart)= 0.07424762 RMS(Int)= 0.00277821 Iteration 2 RMS(Cart)= 0.00332172 RMS(Int)= 0.00004952 Iteration 3 RMS(Cart)= 0.00000907 RMS(Int)= 0.00004894 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004894 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80760 0.00374 0.00000 -0.00008 -0.00007 2.80753 R2 3.08342 0.00107 0.00009 0.00339 0.00348 3.08690 R3 3.15845 -0.00353 0.00006 0.00084 0.00090 3.15935 R4 3.04797 0.00730 -0.00047 -0.00276 -0.00323 3.04474 R5 2.47331 0.00441 -0.00144 0.00105 -0.00039 2.47293 R6 2.61633 -0.00278 0.00215 0.00288 0.00503 2.62136 R7 2.56025 0.00519 -0.00212 -0.00284 -0.00496 2.55529 R8 2.73046 0.00429 0.00302 -0.00050 0.00252 2.73298 R9 2.75799 0.00091 -0.00021 -0.00041 -0.00062 2.75737 R10 2.88782 0.00072 -0.00135 -0.00117 -0.00252 2.88530 R11 2.06829 -0.00008 -0.00093 -0.00067 -0.00160 2.06669 R12 2.06937 -0.00084 -0.00087 0.00021 -0.00067 2.06871 R13 2.28912 0.00191 0.00162 0.00104 0.00266 2.29178 R14 2.56583 -0.00671 -0.00170 0.00052 -0.00118 2.56465 R15 1.83555 0.00140 0.00051 0.00014 0.00065 1.83620 R16 1.83209 0.00158 0.00038 -0.00035 0.00003 1.83212 R17 1.91257 0.00151 0.00048 -0.00035 0.00012 1.91269 R18 1.90398 0.00232 0.00115 0.00077 0.00192 1.90590 R19 2.07173 0.00015 0.00062 -0.00006 0.00056 2.07229 R20 2.05442 0.00064 0.00050 -0.00027 0.00024 2.05466 R21 2.07469 -0.00083 -0.00038 0.00061 0.00022 2.07491 R22 1.84294 0.00147 0.00118 0.00013 0.00131 1.84425 A1 2.13279 -0.00148 -0.00456 0.00301 -0.00154 2.13125 A2 1.93314 -0.00181 0.00705 0.00379 0.01084 1.94399 A3 1.95249 0.00093 0.00046 -0.00137 -0.00090 1.95159 A4 1.81392 0.00666 -0.00446 -0.00432 -0.00876 1.80516 A5 1.78266 -0.00185 0.00725 -0.00052 0.00671 1.78937 A6 1.81822 -0.00245 -0.00681 -0.00166 -0.00846 1.80977 A7 2.18323 0.01609 0.00237 -0.01341 -0.01104 2.17219 A8 2.06901 -0.00629 -0.00240 -0.00076 -0.00317 2.06583 A9 2.17107 0.00864 0.00041 0.00123 0.00163 2.17270 A10 2.04277 -0.00236 0.00227 -0.00067 0.00159 2.04436 A11 2.11421 0.00176 0.00652 0.00063 0.00702 2.12123 A12 2.10437 -0.00099 0.00021 0.00240 0.00248 2.10684 A13 2.05515 -0.00069 -0.00459 -0.00143 -0.00617 2.04898 A14 1.97772 0.00098 -0.00703 -0.00572 -0.01277 1.96495 A15 1.93836 -0.00123 0.00200 -0.00195 -0.00002 1.93833 A16 1.89411 -0.00021 -0.00068 0.00177 0.00114 1.89525 A17 1.86556 0.00123 -0.00219 -0.00145 -0.00370 1.86185 A18 1.90442 -0.00129 0.00691 0.00577 0.01270 1.91711 A19 1.88120 0.00050 0.00152 0.00204 0.00355 1.88475 A20 2.18056 -0.00141 -0.00743 -0.00031 -0.00779 2.17277 A21 1.95275 0.00065 0.00653 0.00221 0.00869 1.96144 A22 2.14955 0.00075 0.00066 -0.00209 -0.00149 2.14806 A23 1.87811 0.00128 0.00042 0.00051 0.00093 1.87904 A24 1.88314 0.00104 0.00292 -0.00031 0.00261 1.88575 A25 2.02871 0.00098 -0.00187 0.00071 -0.00133 2.02738 A26 2.16716 -0.00094 -0.00393 -0.00020 -0.00431 2.16285 A27 2.08061 0.00012 0.00134 0.00238 0.00354 2.08415 A28 1.93366 0.00006 0.00162 -0.00058 0.00103 1.93470 A29 1.88815 0.00000 -0.00051 -0.00070 -0.00121 1.88694 A30 1.91496 0.00017 -0.00035 0.00094 0.00059 1.91555 A31 1.92043 -0.00023 0.00025 0.00217 0.00242 1.92285 A32 1.90025 0.00001 -0.00276 -0.00115 -0.00391 1.89635 A33 1.90623 -0.00002 0.00180 -0.00067 0.00113 1.90736 A34 1.86325 0.00018 -0.00113 -0.00040 -0.00153 1.86172 D1 1.42382 0.00035 0.01421 -0.06671 -0.05249 1.37132 D2 -0.77530 -0.00236 0.01205 -0.07021 -0.05818 -0.83347 D3 -2.66281 -0.00116 0.01833 -0.06692 -0.04858 -2.71139 D4 0.44542 -0.00096 0.01548 0.03263 0.04811 0.49353 D5 2.76557 0.00089 0.01123 0.03585 0.04704 2.81262 D6 -1.65665 0.00031 0.01530 0.03327 0.04861 -1.60804 D7 -0.14662 0.00037 0.07776 0.02296 0.10072 -0.04590 D8 -2.45657 0.00300 0.07785 0.02044 0.09828 -2.35829 D9 1.94240 -0.00280 0.08230 0.02578 0.10810 2.05050 D10 -2.89586 -0.00027 -0.01898 0.01952 0.00054 -2.89533 D11 0.27470 0.00014 -0.02977 0.02822 -0.00154 0.27316 D12 -2.96741 -0.00050 0.02012 0.03492 0.05512 -2.91230 D13 0.32487 -0.00107 0.00400 0.02239 0.02631 0.35118 D14 0.14734 -0.00068 0.03008 0.02689 0.05705 0.20439 D15 -2.84355 -0.00125 0.01396 0.01436 0.02824 -2.81531 D16 0.26158 -0.00152 0.03102 0.01347 0.04448 0.30605 D17 -3.00558 0.00003 -0.01402 0.04056 0.02655 -2.97902 D18 -2.85145 -0.00106 0.02046 0.02205 0.04250 -2.80895 D19 0.16458 0.00050 -0.02458 0.04914 0.02457 0.18915 D20 -1.29076 -0.00191 -0.02004 -0.03039 -0.05044 -1.34119 D21 0.80935 -0.00053 -0.02634 -0.03767 -0.06401 0.74534 D22 2.87422 -0.00076 -0.02373 -0.03524 -0.05897 2.81525 D23 1.70426 -0.00139 -0.00397 -0.01789 -0.02187 1.68239 D24 -2.47882 -0.00001 -0.01028 -0.02517 -0.03544 -2.51426 D25 -0.41395 -0.00024 -0.00767 -0.02273 -0.03040 -0.44436 D26 1.90170 0.00031 -0.01246 0.02928 0.01677 1.91847 D27 -0.20472 0.00055 -0.01342 0.02741 0.01393 -0.19079 D28 -2.28280 0.00047 -0.01508 0.02809 0.01295 -2.26985 D29 -1.09418 -0.00045 -0.02901 0.01700 -0.01196 -1.10613 D30 3.08259 -0.00021 -0.02998 0.01513 -0.01480 3.06779 D31 1.00451 -0.00029 -0.03164 0.01581 -0.01578 0.98873 D32 1.90245 -0.00061 -0.06564 -0.06413 -0.12971 1.77274 D33 -1.21227 -0.00002 -0.05499 -0.05670 -0.11166 -1.32393 D34 -0.23851 -0.00055 -0.06211 -0.05700 -0.11912 -0.35764 D35 2.92995 0.00004 -0.05147 -0.04958 -0.10108 2.82887 D36 -2.26832 -0.00114 -0.06624 -0.06156 -0.12781 -2.39613 D37 0.90015 -0.00055 -0.05560 -0.05414 -0.10977 0.79038 D38 3.09928 -0.00091 -0.01771 -0.00614 -0.02390 3.07538 D39 -0.01600 -0.00029 -0.00717 0.00110 -0.00603 -0.02203 Item Value Threshold Converged? Maximum Force 0.016087 0.002500 NO RMS Force 0.002753 0.001667 NO Maximum Displacement 0.243236 0.010000 NO RMS Displacement 0.073788 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.485679 0.000000 3 N 2.730518 1.633517 0.000000 4 C 3.495492 2.607638 1.308616 0.000000 5 N 4.661989 3.854326 2.315477 1.387163 0.000000 6 C 5.850646 5.079472 3.640974 2.472745 1.446231 7 C 6.085023 5.645853 4.430936 3.199042 2.473619 8 O 6.209947 5.866813 4.902631 3.632741 3.314354 9 O 2.610269 1.671857 2.594593 3.013124 4.378959 10 O 2.565647 1.611207 2.530958 3.760256 4.813220 11 N 3.739703 3.025914 2.354728 1.352199 2.337423 12 C 5.038175 4.347017 2.787810 2.474032 1.459137 13 O 6.539857 6.278890 5.027846 3.970849 3.048569 14 H 6.110632 5.200544 3.887880 2.691465 2.103395 15 H 6.710469 5.895669 4.347802 3.339561 2.073500 16 H 2.608960 2.173699 3.416114 3.844686 5.229643 17 H 2.506343 2.122200 3.257220 4.501845 5.547301 18 H 3.454725 2.701788 2.562913 2.014869 3.221720 19 H 4.583075 4.008701 3.271054 2.089926 2.585651 20 H 5.388988 4.969577 3.541718 3.138199 2.114394 21 H 4.387622 3.707600 2.285854 2.519600 2.073103 22 H 5.987569 5.145365 3.540712 3.243651 2.101811 23 H 6.845122 6.757182 5.660011 4.601197 3.865869 6 7 8 9 10 6 C 0.000000 7 C 1.526835 0.000000 8 O 2.428807 1.212757 0.000000 9 O 5.281470 5.829862 5.776584 0.000000 10 O 6.125013 6.933146 7.281210 2.581920 0.000000 11 N 2.771624 3.098135 3.053827 2.766314 4.396235 12 C 2.482500 3.374045 4.419871 5.280429 5.014863 13 O 2.398158 1.357153 2.260329 6.751189 7.521475 14 H 1.093643 2.117930 2.553952 5.062996 6.220173 15 H 1.094712 2.159701 3.202365 6.205509 6.780912 16 H 6.104022 6.501948 6.330073 0.971675 2.988135 17 H 6.897549 7.602824 7.936928 3.192784 0.969517 18 H 3.728283 4.072809 3.879187 1.954499 4.041619 19 H 2.479975 2.453955 2.150329 3.668476 5.403555 20 H 2.800817 3.225924 4.323575 5.982214 5.767817 21 H 3.380529 4.250129 5.184877 4.880415 4.168722 22 H 2.736121 3.862740 4.976271 5.980438 5.605406 23 H 3.228476 1.885247 2.300472 7.181371 8.100336 11 12 13 14 15 11 N 0.000000 12 C 3.665959 0.000000 13 O 4.150468 3.388788 0.000000 14 H 2.626950 3.341263 3.275945 0.000000 15 H 3.827717 2.532194 2.578754 1.770287 0.000000 16 H 3.452539 6.117637 7.402974 5.887663 7.069177 17 H 5.113674 5.634154 8.099379 7.063564 7.559274 18 H 1.012152 4.477632 5.141815 3.432741 4.762355 19 H 1.008559 3.988532 3.646887 2.244930 3.567836 20 H 4.171094 1.096610 2.817454 3.832245 2.776076 21 H 3.846950 1.087280 4.300091 4.109931 3.561270 22 H 4.397934 1.097997 3.870505 3.488206 2.371818 23 H 4.586284 4.258108 0.975937 3.982434 3.503185 16 17 18 19 20 16 H 0.000000 17 H 3.352913 0.000000 18 H 2.564575 4.741130 0.000000 19 H 4.267575 6.109692 1.744788 0.000000 20 H 6.743663 6.281050 5.054143 4.337009 0.000000 21 H 5.682700 4.712698 4.484157 4.400161 1.790816 22 H 6.875851 6.280533 5.194145 4.662174 1.782794 23 H 7.740933 8.623583 5.523727 3.984322 3.609943 21 22 23 21 H 0.000000 22 H 1.782217 0.000000 23 H 5.091782 4.815402 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.701299 -0.404274 1.661054 2 15 0 -2.440582 -0.042877 0.243782 3 7 0 -1.063905 0.702130 -0.223234 4 6 0 0.085289 0.098383 -0.388514 5 7 0 1.229008 0.876100 -0.494747 6 6 0 2.482536 0.319272 -0.953212 7 6 0 3.184795 -0.507426 0.121324 8 8 0 3.181091 -1.719309 0.167195 9 8 0 -2.512308 -1.384957 -0.750595 10 8 0 -3.581604 0.930001 -0.345764 11 7 0 0.238309 -1.240987 -0.493939 12 6 0 1.244305 2.249949 -0.003436 13 8 0 3.776598 0.267668 1.065179 14 1 0 2.328255 -0.344235 -1.808789 15 1 0 3.132130 1.139758 -1.274499 16 1 0 -3.121190 -2.022448 -0.341913 17 1 0 -4.251620 1.058952 0.343013 18 1 0 -0.596372 -1.769545 -0.713908 19 1 0 1.132332 -1.707727 -0.485773 20 1 0 1.873445 2.337818 0.890441 21 1 0 0.221640 2.537555 0.228119 22 1 0 1.641745 2.917209 -0.779581 23 1 0 4.143101 -0.338980 1.736079 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4881983 0.3548618 0.3258040 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1002.7971626478 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.25995116 A.U. after 13 cycles Convg = 0.8847D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.014009526 RMS 0.002693537 Step number 45 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 3.97D-01 DXMaxT set to 9.12D-01 Eigenvalues --- 0.00082 0.00159 0.00274 0.00524 0.00617 Eigenvalues --- 0.01288 0.02225 0.02956 0.03221 0.03374 Eigenvalues --- 0.03905 0.04388 0.04692 0.05751 0.06384 Eigenvalues --- 0.07454 0.07835 0.08085 0.10437 0.12909 Eigenvalues --- 0.14309 0.15236 0.15731 0.15880 0.15997 Eigenvalues --- 0.16044 0.16215 0.16380 0.16614 0.16842 Eigenvalues --- 0.17794 0.20020 0.21426 0.23001 0.24473 Eigenvalues --- 0.24788 0.25255 0.28245 0.29023 0.34130 Eigenvalues --- 0.34413 0.34652 0.34771 0.35058 0.37522 Eigenvalues --- 0.40802 0.43286 0.44206 0.50718 0.50930 Eigenvalues --- 0.59589 0.61458 0.62503 0.64682 0.69287 Eigenvalues --- 0.75603 0.76710 0.77985 0.85056 0.91785 Eigenvalues --- 0.94985 1.02563 10.510821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.414 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.15700 -0.15700 Cosine: 0.997 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 45 vectors. Iteration 1 RMS(Cart)= 0.04732011 RMS(Int)= 0.00166115 Iteration 2 RMS(Cart)= 0.00260195 RMS(Int)= 0.00001262 Iteration 3 RMS(Cart)= 0.00000911 RMS(Int)= 0.00001103 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001103 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80753 0.00375 -0.00001 -0.00001 -0.00002 2.80750 R2 3.08690 0.00090 0.00055 -0.00156 -0.00101 3.08589 R3 3.15935 -0.00479 0.00014 -0.00434 -0.00420 3.15515 R4 3.04474 0.00848 -0.00051 0.00465 0.00415 3.04889 R5 2.47293 0.00434 -0.00006 -0.00201 -0.00208 2.47085 R6 2.62136 -0.00430 0.00079 0.00106 0.00185 2.62321 R7 2.55529 0.00697 -0.00078 0.00040 -0.00038 2.55491 R8 2.73298 0.00402 0.00040 0.00232 0.00271 2.73569 R9 2.75737 0.00095 -0.00010 0.00020 0.00010 2.75747 R10 2.88530 0.00112 -0.00040 0.00041 0.00002 2.88532 R11 2.06669 0.00033 -0.00025 -0.00094 -0.00119 2.06550 R12 2.06871 -0.00077 -0.00010 -0.00048 -0.00058 2.06812 R13 2.29178 0.00125 0.00042 0.00126 0.00167 2.29345 R14 2.56465 -0.00686 -0.00018 -0.00355 -0.00374 2.56091 R15 1.83620 0.00117 0.00010 0.00063 0.00074 1.83694 R16 1.83212 0.00138 0.00001 0.00081 0.00082 1.83294 R17 1.91269 0.00137 0.00002 0.00068 0.00070 1.91339 R18 1.90590 0.00241 0.00030 0.00075 0.00105 1.90695 R19 2.07229 0.00010 0.00009 0.00055 0.00064 2.07293 R20 2.05466 0.00060 0.00004 0.00031 0.00034 2.05500 R21 2.07491 -0.00084 0.00003 -0.00058 -0.00055 2.07437 R22 1.84425 0.00101 0.00021 0.00114 0.00135 1.84560 A1 2.13125 -0.00135 -0.00024 -0.01183 -0.01207 2.11918 A2 1.94399 -0.00194 0.00170 0.00593 0.00763 1.95162 A3 1.95159 0.00075 -0.00014 -0.00070 -0.00081 1.95078 A4 1.80516 0.00600 -0.00138 0.00361 0.00227 1.80743 A5 1.78937 -0.00154 0.00105 0.01195 0.01302 1.80238 A6 1.80977 -0.00181 -0.00133 -0.00869 -0.01001 1.79975 A7 2.17219 0.01401 -0.00173 0.02002 0.01828 2.19047 A8 2.06583 -0.00509 -0.00050 -0.00210 -0.00262 2.06322 A9 2.17270 0.00840 0.00026 0.00237 0.00260 2.17530 A10 2.04436 -0.00331 0.00025 -0.00002 0.00022 2.04457 A11 2.12123 0.00046 0.00110 0.00366 0.00474 2.12597 A12 2.10684 -0.00109 0.00039 -0.00052 -0.00015 2.10669 A13 2.04898 0.00068 -0.00097 -0.00370 -0.00468 2.04430 A14 1.96495 0.00150 -0.00201 -0.00049 -0.00250 1.96245 A15 1.93833 -0.00182 -0.00000 0.00100 0.00098 1.93931 A16 1.89525 -0.00020 0.00018 -0.00242 -0.00223 1.89302 A17 1.86185 0.00158 -0.00058 -0.00153 -0.00212 1.85973 A18 1.91711 -0.00175 0.00199 0.00289 0.00489 1.92200 A19 1.88475 0.00066 0.00056 0.00070 0.00126 1.88601 A20 2.17277 -0.00008 -0.00122 -0.00496 -0.00619 2.16658 A21 1.96144 -0.00033 0.00136 0.00465 0.00600 1.96744 A22 2.14806 0.00041 -0.00023 0.00026 0.00002 2.14808 A23 1.87904 0.00166 0.00015 0.00236 0.00251 1.88155 A24 1.88575 0.00060 0.00041 0.00076 0.00117 1.88692 A25 2.02738 0.00147 -0.00021 0.00169 0.00146 2.02883 A26 2.16285 -0.00132 -0.00068 -0.00350 -0.00420 2.15865 A27 2.08415 0.00010 0.00056 0.00087 0.00141 2.08555 A28 1.93470 -0.00008 0.00016 0.00272 0.00289 1.93758 A29 1.88694 0.00030 -0.00019 -0.00021 -0.00040 1.88655 A30 1.91555 0.00024 0.00009 -0.00193 -0.00184 1.91371 A31 1.92285 -0.00037 0.00038 -0.00114 -0.00076 1.92209 A32 1.89635 0.00016 -0.00061 -0.00100 -0.00162 1.89473 A33 1.90736 -0.00025 0.00018 0.00156 0.00174 1.90910 A34 1.86172 0.00034 -0.00024 -0.00108 -0.00132 1.86040 D1 1.37132 0.00047 -0.00824 0.11094 0.10271 1.47403 D2 -0.83347 -0.00151 -0.00913 0.10814 0.09902 -0.73446 D3 -2.71139 -0.00092 -0.00763 0.11251 0.10486 -2.60653 D4 0.49353 -0.00076 0.00755 0.00275 0.01030 0.50382 D5 2.81262 0.00071 0.00739 -0.00553 0.00186 2.81448 D6 -1.60804 0.00042 0.00763 0.00574 0.01338 -1.59466 D7 -0.04590 0.00027 0.01581 0.10399 0.11980 0.07390 D8 -2.35829 0.00263 0.01543 0.11053 0.12593 -2.23236 D9 2.05050 -0.00275 0.01697 0.10545 0.12245 2.17295 D10 -2.89533 0.00002 0.00008 -0.04386 -0.04378 -2.93910 D11 0.27316 0.00046 -0.00024 -0.05516 -0.05540 0.21776 D12 -2.91230 -0.00061 0.00865 -0.01425 -0.00558 -2.91787 D13 0.35118 -0.00124 0.00413 -0.00848 -0.00435 0.34683 D14 0.20439 -0.00083 0.00896 -0.00375 0.00521 0.20961 D15 -2.81531 -0.00146 0.00443 0.00202 0.00644 -2.80888 D16 0.30605 -0.00196 0.00698 -0.01648 -0.00949 0.29657 D17 -2.97902 0.00009 0.00417 -0.02393 -0.01975 -2.99878 D18 -2.80895 -0.00150 0.00667 -0.02762 -0.02096 -2.82991 D19 0.18915 0.00055 0.00386 -0.03507 -0.03122 0.15793 D20 -1.34119 -0.00203 -0.00792 0.00544 -0.00248 -1.34367 D21 0.74534 -0.00026 -0.01005 0.00385 -0.00620 0.73914 D22 2.81525 -0.00066 -0.00926 0.00379 -0.00547 2.80978 D23 1.68239 -0.00154 -0.00343 0.00005 -0.00338 1.67901 D24 -2.51426 0.00023 -0.00556 -0.00155 -0.00711 -2.52137 D25 -0.44436 -0.00017 -0.00477 -0.00160 -0.00637 -0.45073 D26 1.91847 0.00021 0.00263 -0.02280 -0.02017 1.89830 D27 -0.19079 0.00052 0.00219 -0.02292 -0.02074 -0.21152 D28 -2.26985 0.00051 0.00203 -0.02357 -0.02155 -2.29139 D29 -1.10613 -0.00039 -0.00188 -0.01776 -0.01963 -1.12576 D30 3.06779 -0.00007 -0.00232 -0.01788 -0.02020 3.04759 D31 0.98873 -0.00008 -0.00248 -0.01853 -0.02100 0.96773 D32 1.77274 -0.00043 -0.02036 -0.00947 -0.02982 1.74292 D33 -1.32393 -0.00026 -0.01753 -0.00837 -0.02590 -1.34983 D34 -0.35764 -0.00016 -0.01870 -0.00937 -0.02807 -0.38571 D35 2.82887 0.00001 -0.01587 -0.00827 -0.02415 2.80472 D36 -2.39613 -0.00091 -0.02007 -0.01085 -0.03092 -2.42705 D37 0.79038 -0.00074 -0.01723 -0.00975 -0.02699 0.76339 D38 3.07538 -0.00044 -0.00375 -0.00758 -0.01134 3.06404 D39 -0.02203 -0.00025 -0.00095 -0.00634 -0.00727 -0.02930 Item Value Threshold Converged? Maximum Force 0.014010 0.002500 NO RMS Force 0.002694 0.001667 NO Maximum Displacement 0.185122 0.010000 NO RMS Displacement 0.048130 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.485666 0.000000 3 N 2.720898 1.632981 0.000000 4 C 3.536730 2.618454 1.307517 0.000000 5 N 4.701288 3.863923 2.313586 1.388144 0.000000 6 C 5.913468 5.095204 3.643416 2.478133 1.447667 7 C 6.178827 5.676275 4.431073 3.203589 2.472740 8 O 6.293392 5.875991 4.881049 3.614872 3.298513 9 O 2.615110 1.669633 2.594733 2.992037 4.360336 10 O 2.566782 1.613401 2.545411 3.755918 4.810656 11 N 3.812614 3.043589 2.355192 1.351998 2.338247 12 C 5.052677 4.354366 2.784357 2.474819 1.459190 13 O 6.658482 6.336701 5.048109 3.994540 3.065145 14 H 6.172906 5.211769 3.894286 2.697058 2.104854 15 H 6.757780 5.902094 4.345320 3.341409 2.072895 16 H 2.620831 2.173735 3.417643 3.839733 5.225695 17 H 2.509504 2.125295 3.227897 4.480894 5.510449 18 H 3.508823 2.708877 2.565057 2.015872 3.225809 19 H 4.683072 4.034591 3.270873 2.087933 2.580535 20 H 5.404630 4.974587 3.526665 3.133696 2.116739 21 H 4.385231 3.713371 2.282142 2.521700 2.072995 22 H 5.998944 5.155298 3.550064 3.249361 2.100316 23 H 6.965211 6.808871 5.668490 4.613843 3.873480 6 7 8 9 10 6 C 0.000000 7 C 1.526844 0.000000 8 O 2.425670 1.213642 0.000000 9 O 5.262487 5.805502 5.723898 0.000000 10 O 6.111858 6.944716 7.266698 2.571674 0.000000 11 N 2.779862 3.105969 3.037209 2.732556 4.381680 12 C 2.480226 3.367744 4.402123 5.269448 5.035761 13 O 2.401347 1.355175 2.259338 6.747032 7.577371 14 H 1.093013 2.115879 2.550192 5.045079 6.185080 15 H 1.094402 2.163031 3.209937 6.185794 6.758349 16 H 6.104926 6.504206 6.307283 0.972065 2.972883 17 H 6.863880 7.607202 7.933157 3.233271 0.969951 18 H 3.741580 4.081165 3.862651 1.915346 4.013524 19 H 2.478203 2.463447 2.139947 3.633507 5.390076 20 H 2.808269 3.225362 4.309830 5.957753 5.799393 21 H 3.378950 4.251516 5.171491 4.876592 4.201719 22 H 2.722139 3.841725 4.951478 5.983231 5.620700 23 H 3.230113 1.883154 2.298028 7.163611 8.154658 11 12 13 14 15 11 N 0.000000 12 C 3.665741 0.000000 13 O 4.171859 3.401080 0.000000 14 H 2.635949 3.341439 3.272647 0.000000 15 H 3.833991 2.527246 2.579168 1.770337 0.000000 16 H 3.445813 6.114906 7.424718 5.889539 7.066506 17 H 5.115978 5.590580 8.138141 7.021034 7.503136 18 H 1.012521 4.479341 5.161421 3.451619 4.774376 19 H 1.009116 3.985027 3.668446 2.234613 3.565450 20 H 4.165929 1.096949 2.839034 3.839585 2.789302 21 H 3.849291 1.087462 4.325930 4.108341 3.552742 22 H 4.400843 1.097707 3.856635 3.482091 2.348800 23 H 4.597093 4.262191 0.976650 3.978270 3.507833 16 17 18 19 20 16 H 0.000000 17 H 3.409312 0.000000 18 H 2.551513 4.745995 0.000000 19 H 4.265061 6.119503 1.746304 0.000000 20 H 6.729659 6.250648 5.046224 4.335951 0.000000 21 H 5.683104 4.666623 4.486301 4.401912 1.790768 22 H 6.883709 6.223769 5.204832 4.653195 1.781798 23 H 7.751379 8.669992 5.530696 4.000847 3.619622 21 22 23 21 H 0.000000 22 H 1.783226 0.000000 23 H 5.109775 4.798270 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.779029 -0.322101 1.663762 2 15 0 -2.456589 -0.035986 0.242012 3 7 0 -1.058228 0.691879 -0.183933 4 6 0 0.086865 0.088066 -0.367710 5 7 0 1.228709 0.868502 -0.486264 6 6 0 2.482506 0.319664 -0.957972 7 6 0 3.199180 -0.500242 0.112254 8 8 0 3.174814 -1.712182 0.171713 9 8 0 -2.476407 -1.421311 -0.689738 10 8 0 -3.581787 0.888524 -0.452446 11 7 0 0.241869 -1.251223 -0.468593 12 6 0 1.246956 2.241894 0.006379 13 8 0 3.822828 0.273064 1.033969 14 1 0 2.324670 -0.348493 -1.808461 15 1 0 3.119654 1.145592 -1.289035 16 1 0 -3.107154 -2.041546 -0.286776 17 1 0 -4.228913 1.136827 0.226065 18 1 0 -0.596259 -1.785693 -0.661158 19 1 0 1.140125 -1.710508 -0.491168 20 1 0 1.869243 2.329061 0.905522 21 1 0 0.223599 2.534144 0.229768 22 1 0 1.654979 2.905904 -0.766646 23 1 0 4.186035 -0.333838 1.707464 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5023815 0.3522723 0.3234754 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1002.0291422550 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.26007189 A.U. after 12 cycles Convg = 0.6379D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.017419519 RMS 0.003020937 Step number 46 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.51D-01 RLast= 3.04D-01 DXMaxT set to 9.12D-01 Eigenvalues --- 0.00064 0.00247 0.00284 0.00508 0.00602 Eigenvalues --- 0.01290 0.02084 0.02982 0.03099 0.03333 Eigenvalues --- 0.03906 0.04384 0.04702 0.05755 0.06400 Eigenvalues --- 0.07458 0.07831 0.08086 0.10421 0.12909 Eigenvalues --- 0.14508 0.15215 0.15720 0.15894 0.15997 Eigenvalues --- 0.16046 0.16221 0.16482 0.16612 0.16840 Eigenvalues --- 0.17818 0.20091 0.21384 0.22975 0.24449 Eigenvalues --- 0.25234 0.25863 0.28588 0.29108 0.34155 Eigenvalues --- 0.34423 0.34654 0.34776 0.35063 0.37536 Eigenvalues --- 0.40822 0.43277 0.44418 0.50796 0.51988 Eigenvalues --- 0.59771 0.61548 0.62788 0.64654 0.69774 Eigenvalues --- 0.75980 0.76731 0.78249 0.86118 0.92300 Eigenvalues --- 0.95646 1.04370 9.053611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.89498 0.53861 -0.74764 0.31405 Cosine: 0.973 > 0.710 Length: 0.900 GDIIS step was calculated using 4 of the last 46 vectors. Iteration 1 RMS(Cart)= 0.04062278 RMS(Int)= 0.00074892 Iteration 2 RMS(Cart)= 0.00090232 RMS(Int)= 0.00004944 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00004944 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80750 0.00313 -0.00003 -0.00009 -0.00012 2.80738 R2 3.08589 0.00150 0.00160 0.00114 0.00274 3.08863 R3 3.15515 -0.00437 0.00082 -0.00201 -0.00118 3.15396 R4 3.04889 0.00722 -0.00177 0.00127 -0.00050 3.04838 R5 2.47085 0.00563 0.00024 0.00012 0.00037 2.47122 R6 2.62321 -0.00435 0.00170 0.00082 0.00252 2.62573 R7 2.55491 0.00647 -0.00183 -0.00085 -0.00268 2.55222 R8 2.73569 0.00329 0.00040 0.00000 0.00040 2.73610 R9 2.75747 0.00095 -0.00025 -0.00004 -0.00030 2.75717 R10 2.88532 0.00105 -0.00091 0.00010 -0.00081 2.88451 R11 2.06550 0.00076 -0.00044 0.00022 -0.00022 2.06528 R12 2.06812 -0.00066 -0.00011 0.00002 -0.00009 2.06803 R13 2.29345 0.00055 0.00076 0.00029 0.00105 2.29450 R14 2.56091 -0.00583 0.00011 -0.00055 -0.00044 2.56047 R15 1.83694 0.00077 0.00014 0.00006 0.00019 1.83713 R16 1.83294 0.00093 -0.00012 0.00004 -0.00009 1.83286 R17 1.91339 0.00091 -0.00008 -0.00029 -0.00038 1.91301 R18 1.90695 0.00193 0.00057 0.00008 0.00064 1.90760 R19 2.07293 0.00000 0.00009 -0.00010 -0.00001 2.07292 R20 2.05500 0.00047 -0.00000 0.00018 0.00018 2.05518 R21 2.07437 -0.00070 0.00021 0.00011 0.00031 2.07468 R22 1.84560 0.00042 0.00027 0.00007 0.00034 1.84594 A1 2.11918 -0.00147 0.00121 -0.00287 -0.00166 2.11752 A2 1.95162 -0.00213 0.00295 0.00313 0.00608 1.95769 A3 1.95078 0.00077 -0.00036 0.00034 -0.00001 1.95077 A4 1.80743 0.00814 -0.00344 0.00011 -0.00331 1.80412 A5 1.80238 -0.00230 0.00056 0.00311 0.00366 1.80605 A6 1.79975 -0.00304 -0.00170 -0.00426 -0.00593 1.79382 A7 2.19047 0.01742 -0.00703 -0.00027 -0.00729 2.18318 A8 2.06322 -0.00567 -0.00078 -0.00091 -0.00169 2.06153 A9 2.17530 0.01021 0.00038 0.00134 0.00172 2.17702 A10 2.04457 -0.00454 0.00036 -0.00044 -0.00007 2.04450 A11 2.12597 -0.00030 0.00167 0.00114 0.00275 2.12872 A12 2.10669 -0.00112 0.00106 -0.00083 0.00017 2.10686 A13 2.04430 0.00148 -0.00156 0.00008 -0.00155 2.04275 A14 1.96245 0.00190 -0.00433 -0.00007 -0.00441 1.95804 A15 1.93931 -0.00201 -0.00038 -0.00038 -0.00080 1.93851 A16 1.89302 -0.00018 0.00082 0.00027 0.00111 1.89413 A17 1.85973 0.00162 -0.00109 0.00105 -0.00008 1.85965 A18 1.92200 -0.00202 0.00406 -0.00070 0.00337 1.92537 A19 1.88601 0.00064 0.00120 -0.00019 0.00101 1.88703 A20 2.16658 0.00084 -0.00173 -0.00060 -0.00235 2.16423 A21 1.96744 -0.00117 0.00226 0.00104 0.00327 1.97071 A22 2.14808 0.00033 -0.00074 -0.00034 -0.00110 2.14698 A23 1.88155 0.00153 0.00008 0.00195 0.00204 1.88359 A24 1.88692 0.00033 0.00061 0.00085 0.00146 1.88838 A25 2.02883 0.00142 -0.00048 0.00287 0.00214 2.03097 A26 2.15865 -0.00129 -0.00090 0.00033 -0.00083 2.15783 A27 2.08555 0.00015 0.00121 0.00277 0.00371 2.08927 A28 1.93758 -0.00037 -0.00007 -0.00034 -0.00041 1.93718 A29 1.88655 0.00048 -0.00041 0.00010 -0.00031 1.88624 A30 1.91371 0.00044 0.00050 0.00113 0.00162 1.91533 A31 1.92209 -0.00038 0.00110 0.00000 0.00110 1.92319 A32 1.89473 0.00025 -0.00115 -0.00002 -0.00117 1.89356 A33 1.90910 -0.00042 0.00006 -0.00089 -0.00082 1.90828 A34 1.86040 0.00053 -0.00037 0.00010 -0.00027 1.86013 D1 1.47403 0.00054 -0.03546 0.00077 -0.03469 1.43934 D2 -0.73446 -0.00302 -0.03725 -0.00153 -0.03880 -0.77326 D3 -2.60653 -0.00162 -0.03455 0.00201 -0.03253 -2.63906 D4 0.50382 -0.00140 0.01769 0.02567 0.04335 0.54717 D5 2.81448 0.00145 0.01869 0.02424 0.04290 2.85738 D6 -1.59466 0.00058 0.01761 0.02624 0.04388 -1.55078 D7 0.07390 0.00017 0.02060 0.02992 0.05052 0.12441 D8 -2.23236 0.00325 0.01889 0.03100 0.04987 -2.18249 D9 2.17295 -0.00380 0.02291 0.03126 0.05418 2.22713 D10 -2.93910 0.00016 0.00739 0.00610 0.01349 -2.92561 D11 0.21776 0.00062 0.00917 0.00699 0.01616 0.23391 D12 -2.91787 -0.00041 0.02177 0.00784 0.02965 -2.88822 D13 0.34683 -0.00110 0.01133 0.00405 0.01534 0.36217 D14 0.20961 -0.00070 0.02013 0.00703 0.02720 0.23681 D15 -2.80888 -0.00139 0.00969 0.00325 0.01289 -2.79598 D16 0.29657 -0.00170 0.01610 -0.01400 0.00208 0.29865 D17 -2.99878 0.00042 0.01548 0.03117 0.04666 -2.95212 D18 -2.82991 -0.00123 0.01787 -0.01312 0.00474 -2.82517 D19 0.15793 0.00088 0.01725 0.03206 0.04932 0.20725 D20 -1.34367 -0.00205 -0.01891 -0.01327 -0.03218 -1.37585 D21 0.73914 -0.00009 -0.02355 -0.01225 -0.03579 0.70335 D22 2.80978 -0.00061 -0.02179 -0.01253 -0.03433 2.77545 D23 1.67901 -0.00155 -0.00859 -0.00968 -0.01827 1.66073 D24 -2.52137 0.00041 -0.01323 -0.00865 -0.02188 -2.54325 D25 -0.45073 -0.00011 -0.01148 -0.00894 -0.02042 -0.47115 D26 1.89830 0.00016 0.01107 0.01155 0.02259 1.92090 D27 -0.21152 0.00055 0.01003 0.01168 0.02169 -0.18984 D28 -2.29139 0.00053 0.00991 0.01204 0.02193 -2.26946 D29 -1.12576 -0.00039 0.00079 0.00786 0.00868 -1.11708 D30 3.04759 0.00001 -0.00025 0.00799 0.00777 3.05536 D31 0.96773 -0.00002 -0.00037 0.00835 0.00801 0.97574 D32 1.74292 -0.00028 -0.04425 -0.01415 -0.05838 1.68455 D33 -1.34983 -0.00028 -0.03828 -0.01640 -0.05466 -1.40448 D34 -0.38571 -0.00003 -0.04032 -0.01434 -0.05467 -0.44038 D35 2.80472 -0.00003 -0.03435 -0.01659 -0.05095 2.75377 D36 -2.42705 -0.00065 -0.04324 -0.01434 -0.05759 -2.48463 D37 0.76339 -0.00065 -0.03726 -0.01659 -0.05387 0.70952 D38 3.06404 -0.00013 -0.00678 0.00260 -0.00420 3.05985 D39 -0.02930 -0.00014 -0.00088 0.00039 -0.00048 -0.02978 Item Value Threshold Converged? Maximum Force 0.017420 0.002500 NO RMS Force 0.003021 0.001667 NO Maximum Displacement 0.127924 0.010000 NO RMS Displacement 0.040536 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.485601 0.000000 3 N 2.720865 1.634433 0.000000 4 C 3.517895 2.615088 1.307712 0.000000 5 N 4.683532 3.861898 2.313740 1.389477 0.000000 6 C 5.899241 5.094787 3.642494 2.481372 1.447879 7 C 6.180328 5.694704 4.447122 3.218533 2.468906 8 O 6.240050 5.851697 4.859787 3.592678 3.269784 9 O 2.619865 1.669006 2.591985 2.996484 4.364691 10 O 2.566495 1.613135 2.550035 3.765296 4.821922 11 N 3.784196 3.038638 2.355164 1.350579 2.338133 12 C 5.038498 4.353087 2.786714 2.475951 1.459033 13 O 6.732689 6.413783 5.116164 4.053125 3.092688 14 H 6.143731 5.198785 3.881975 2.689541 2.104392 15 H 6.743503 5.894908 4.336638 3.340272 2.073850 16 H 2.639913 2.174686 3.422265 3.854353 5.240762 17 H 2.513122 2.126046 3.214545 4.470619 5.494223 18 H 3.488747 2.709409 2.567627 2.015745 3.226084 19 H 4.630540 4.021584 3.268553 2.086472 2.582837 20 H 5.408320 4.989819 3.546392 3.142822 2.116310 21 H 4.364859 3.708983 2.284496 2.520080 2.072703 22 H 5.976365 5.141087 3.535975 3.245305 2.101471 23 H 7.036249 6.883902 5.731788 4.665137 3.890106 6 7 8 9 10 6 C 0.000000 7 C 1.526416 0.000000 8 O 2.424269 1.214197 0.000000 9 O 5.269097 5.842678 5.731000 0.000000 10 O 6.122553 6.968272 7.254057 2.564908 0.000000 11 N 2.787090 3.129884 3.024866 2.746583 4.391961 12 C 2.479101 3.352572 4.363685 5.271912 5.045016 13 O 2.403389 1.354943 2.258942 6.832985 7.650029 14 H 1.092898 2.115366 2.556725 5.035701 6.190324 15 H 1.094356 2.165057 3.222829 6.179866 6.758687 16 H 6.125666 6.563543 6.336321 0.972167 2.945783 17 H 6.851238 7.607318 7.898383 3.248165 0.969905 18 H 3.744334 4.105376 3.854036 1.934694 4.028572 19 H 2.501292 2.481312 2.120510 3.651494 5.400438 20 H 2.802767 3.200531 4.258982 5.975975 5.820873 21 H 3.378484 4.236809 5.124868 4.876316 4.211684 22 H 2.725349 3.831555 4.931594 5.971492 5.615065 23 H 3.231222 1.882898 2.296820 7.255315 8.223913 11 12 13 14 15 11 N 0.000000 12 C 3.663562 0.000000 13 O 4.232288 3.415503 0.000000 14 H 2.630294 3.345056 3.266542 0.000000 15 H 3.837517 2.531530 2.567335 1.770857 0.000000 16 H 3.472157 6.126526 7.539170 5.890563 7.074281 17 H 5.115022 5.563342 8.187456 7.008438 7.478515 18 H 1.012321 4.479663 5.225515 3.438554 4.771148 19 H 1.009456 3.978474 3.703616 2.264071 3.589553 20 H 4.166900 1.096944 2.849830 3.836219 2.794088 21 H 3.842732 1.087555 4.348314 4.112660 3.556392 22 H 4.399820 1.097873 3.855009 3.495046 2.354752 23 H 4.654913 4.262282 0.976827 3.973834 3.501355 16 17 18 19 20 16 H 0.000000 17 H 3.414837 0.000000 18 H 2.580238 4.760191 0.000000 19 H 4.293313 6.111981 1.748314 0.000000 20 H 6.762155 6.235400 5.052224 4.318552 0.000000 21 H 5.687486 4.635185 4.484696 4.387875 1.791528 22 H 6.878743 6.181686 5.202173 4.661894 1.781178 23 H 7.876143 8.716629 5.596156 4.027299 3.611406 21 22 23 21 H 0.000000 22 H 1.782919 0.000000 23 H 5.115809 4.788499 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.766642 -0.328231 1.664725 2 15 0 -2.462598 -0.031226 0.241224 3 7 0 -1.063314 0.691464 -0.195921 4 6 0 0.079468 0.077981 -0.362645 5 7 0 1.227634 0.852077 -0.477258 6 6 0 2.475894 0.304294 -0.965250 7 6 0 3.211388 -0.497207 0.105540 8 8 0 3.144685 -1.704569 0.215542 9 8 0 -2.502880 -1.401669 -0.710533 10 8 0 -3.593790 0.902661 -0.429942 11 7 0 0.227937 -1.261415 -0.452300 12 6 0 1.254418 2.223575 0.019787 13 8 0 3.901834 0.285741 0.969337 14 1 0 2.305215 -0.377530 -1.802156 15 1 0 3.102214 1.128569 -1.320085 16 1 0 -3.160555 -2.009448 -0.332144 17 1 0 -4.205664 1.185784 0.267315 18 1 0 -0.609316 -1.794168 -0.652240 19 1 0 1.122573 -1.728041 -0.422483 20 1 0 1.894563 2.307735 0.906589 21 1 0 0.235138 2.514019 0.263684 22 1 0 1.646775 2.892147 -0.757640 23 1 0 4.269567 -0.308879 1.651533 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5208496 0.3499395 0.3215545 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1001.4879811085 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.26026293 A.U. after 12 cycles Convg = 0.7302D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.015599889 RMS 0.002900854 Step number 47 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.41D+00 RLast= 2.22D-01 DXMaxT set to 9.12D-01 Eigenvalues --- 0.00078 0.00196 0.00277 0.00523 0.00613 Eigenvalues --- 0.01292 0.01516 0.02879 0.02973 0.03340 Eigenvalues --- 0.04012 0.04232 0.04837 0.05373 0.06447 Eigenvalues --- 0.07552 0.07853 0.08087 0.10375 0.12881 Eigenvalues --- 0.14476 0.15229 0.15773 0.15889 0.16007 Eigenvalues --- 0.16042 0.16268 0.16482 0.16603 0.16846 Eigenvalues --- 0.17870 0.19990 0.21408 0.23085 0.24522 Eigenvalues --- 0.25270 0.25762 0.28075 0.28895 0.34195 Eigenvalues --- 0.34469 0.34673 0.34790 0.35068 0.37726 Eigenvalues --- 0.41099 0.43322 0.43923 0.50806 0.52062 Eigenvalues --- 0.61394 0.62576 0.64443 0.65302 0.73068 Eigenvalues --- 0.76096 0.76729 0.78093 0.86007 0.93069 Eigenvalues --- 0.95564 1.03224 5.878631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.880 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.66094 -1.66094 Cosine: 0.880 > 0.500 Length: 1.181 GDIIS step was calculated using 2 of the last 47 vectors. Iteration 1 RMS(Cart)= 0.08670281 RMS(Int)= 0.02511956 Iteration 2 RMS(Cart)= 0.02415632 RMS(Int)= 0.00177125 Iteration 3 RMS(Cart)= 0.00159467 RMS(Int)= 0.00054228 Iteration 4 RMS(Cart)= 0.00000445 RMS(Int)= 0.00054227 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054227 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80738 0.00318 -0.00020 0.00098 0.00078 2.80816 R2 3.08863 0.00098 0.00456 0.00150 0.00605 3.09468 R3 3.15396 -0.00474 -0.00197 -0.01677 -0.01874 3.13522 R4 3.04838 0.00753 -0.00083 0.01081 0.00997 3.05836 R5 2.47122 0.00514 0.00061 -0.00268 -0.00207 2.46914 R6 2.62573 -0.00528 0.00418 0.00191 0.00609 2.63182 R7 2.55222 0.00732 -0.00445 0.00189 -0.00256 2.54966 R8 2.73610 0.00307 0.00067 0.00317 0.00384 2.73994 R9 2.75717 0.00093 -0.00049 0.00036 -0.00014 2.75704 R10 2.88451 0.00112 -0.00134 0.00046 -0.00089 2.88362 R11 2.06528 0.00074 -0.00036 -0.00031 -0.00067 2.06460 R12 2.06803 -0.00061 -0.00015 -0.00085 -0.00100 2.06704 R13 2.29450 0.00038 0.00174 0.00244 0.00418 2.29868 R14 2.56047 -0.00587 -0.00073 -0.00996 -0.01068 2.54979 R15 1.83713 0.00070 0.00032 0.00120 0.00152 1.83865 R16 1.83286 0.00092 -0.00014 0.00122 0.00107 1.83393 R17 1.91301 0.00095 -0.00063 0.00057 -0.00006 1.91295 R18 1.90760 0.00213 0.00107 0.00255 0.00361 1.91121 R19 2.07292 0.00004 -0.00002 0.00125 0.00124 2.07416 R20 2.05518 0.00040 0.00029 0.00004 0.00033 2.05551 R21 2.07468 -0.00071 0.00052 -0.00092 -0.00040 2.07428 R22 1.84594 0.00033 0.00056 0.00153 0.00208 1.84802 A1 2.11752 -0.00138 -0.00275 -0.02324 -0.02602 2.09150 A2 1.95769 -0.00202 0.01010 0.01922 0.02936 1.98706 A3 1.95077 0.00070 -0.00002 0.00151 0.00171 1.95248 A4 1.80412 0.00730 -0.00550 0.00879 0.00350 1.80762 A5 1.80605 -0.00206 0.00609 0.01968 0.02584 1.83189 A6 1.79382 -0.00252 -0.00986 -0.02764 -0.03738 1.75644 A7 2.18318 0.01560 -0.01211 0.01927 0.00716 2.19034 A8 2.06153 -0.00431 -0.00280 0.00178 -0.00104 2.06049 A9 2.17702 0.00982 0.00286 0.00843 0.01128 2.18830 A10 2.04450 -0.00552 -0.00012 -0.01032 -0.01046 2.03404 A11 2.12872 -0.00157 0.00457 -0.00031 0.00421 2.13293 A12 2.10686 -0.00044 0.00028 0.00261 0.00283 2.10970 A13 2.04275 0.00206 -0.00257 -0.00380 -0.00643 2.03632 A14 1.95804 0.00164 -0.00732 -0.00168 -0.00902 1.94902 A15 1.93851 -0.00215 -0.00133 0.00034 -0.00101 1.93750 A16 1.89413 -0.00004 0.00185 -0.00039 0.00148 1.89561 A17 1.85965 0.00171 -0.00013 0.00086 0.00070 1.86035 A18 1.92537 -0.00193 0.00559 0.00083 0.00642 1.93179 A19 1.88703 0.00072 0.00168 0.00014 0.00181 1.88884 A20 2.16423 0.00122 -0.00390 -0.01074 -0.01464 2.14959 A21 1.97071 -0.00147 0.00543 0.00788 0.01331 1.98402 A22 2.14698 0.00026 -0.00182 0.00300 0.00117 2.14816 A23 1.88359 0.00174 0.00339 0.00874 0.01213 1.89572 A24 1.88838 0.00024 0.00243 0.00426 0.00669 1.89507 A25 2.03097 0.00167 0.00355 0.00980 0.01031 2.04128 A26 2.15783 -0.00170 -0.00137 -0.01203 -0.01643 2.14140 A27 2.08927 0.00023 0.00617 0.00783 0.01097 2.10024 A28 1.93718 -0.00035 -0.00068 0.00340 0.00272 1.93989 A29 1.88624 0.00055 -0.00052 -0.00025 -0.00076 1.88547 A30 1.91533 0.00038 0.00270 -0.00017 0.00253 1.91786 A31 1.92319 -0.00044 0.00183 -0.00325 -0.00141 1.92178 A32 1.89356 0.00028 -0.00195 -0.00109 -0.00304 1.89052 A33 1.90828 -0.00044 -0.00136 0.00136 -0.00001 1.90827 A34 1.86013 0.00052 -0.00045 0.00048 0.00003 1.86016 D1 1.43934 0.00054 -0.05762 0.05059 -0.00703 1.43232 D2 -0.77326 -0.00246 -0.06445 0.03308 -0.03131 -0.80457 D3 -2.63906 -0.00144 -0.05402 0.05370 -0.00039 -2.63945 D4 0.54717 -0.00122 0.07200 0.08662 0.15841 0.70558 D5 2.85738 0.00122 0.07126 0.07687 0.14818 3.00556 D6 -1.55078 0.00048 0.07289 0.09190 0.16495 -1.38583 D7 0.12441 0.00010 0.08390 0.24344 0.32733 0.45174 D8 -2.18249 0.00294 0.08283 0.25719 0.33979 -1.84270 D9 2.22713 -0.00345 0.08999 0.25049 0.34072 2.56786 D10 -2.92561 0.00019 0.02240 -0.01511 0.00725 -2.91836 D11 0.23391 0.00079 0.02683 -0.00790 0.01897 0.25289 D12 -2.88822 -0.00054 0.04924 -0.02419 0.02505 -2.86317 D13 0.36217 -0.00119 0.02548 -0.00713 0.01828 0.38045 D14 0.23681 -0.00094 0.04518 -0.03066 0.01459 0.25140 D15 -2.79598 -0.00159 0.02142 -0.01360 0.00782 -2.78817 D16 0.29865 -0.00197 0.00346 -0.04924 -0.04576 0.25288 D17 -2.95212 0.00011 0.07750 0.01090 0.08835 -2.86376 D18 -2.82517 -0.00138 0.00787 -0.04220 -0.03429 -2.85946 D19 0.20725 0.00070 0.08191 0.01794 0.09983 0.30708 D20 -1.37585 -0.00190 -0.05346 -0.00247 -0.05593 -1.43179 D21 0.70335 -0.00010 -0.05945 -0.00227 -0.06171 0.64164 D22 2.77545 -0.00051 -0.05702 -0.00215 -0.05917 2.71628 D23 1.66073 -0.00142 -0.03035 -0.01856 -0.04892 1.61182 D24 -2.54325 0.00039 -0.03634 -0.01836 -0.05469 -2.59794 D25 -0.47115 -0.00002 -0.03391 -0.01824 -0.05215 -0.52330 D26 1.92090 0.00009 0.03753 -0.01773 0.01978 1.94068 D27 -0.18984 0.00048 0.03602 -0.01564 0.02036 -0.16948 D28 -2.26946 0.00046 0.03642 -0.01703 0.01937 -2.25009 D29 -1.11708 -0.00032 0.01441 -0.00167 0.01276 -1.10432 D30 3.05536 0.00007 0.01291 0.00042 0.01334 3.06871 D31 0.97574 0.00006 0.01331 -0.00098 0.01235 0.98810 D32 1.68455 -0.00040 -0.09696 -0.03808 -0.13502 1.54952 D33 -1.40448 -0.00042 -0.09078 -0.04114 -0.13192 -1.53640 D34 -0.44038 0.00013 -0.09080 -0.03805 -0.12885 -0.56923 D35 2.75377 0.00011 -0.08463 -0.04112 -0.12574 2.62803 D36 -2.48463 -0.00068 -0.09565 -0.03914 -0.13479 -2.61943 D37 0.70952 -0.00070 -0.08947 -0.04220 -0.13169 0.57783 D38 3.05985 -0.00004 -0.00697 -0.00262 -0.00960 3.05025 D39 -0.02978 -0.00009 -0.00079 -0.00517 -0.00595 -0.03573 Item Value Threshold Converged? Maximum Force 0.015600 0.002500 NO RMS Force 0.002901 0.001667 NO Maximum Displacement 0.309314 0.010000 NO RMS Displacement 0.094882 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.486012 0.000000 3 N 2.703965 1.637635 0.000000 4 C 3.499549 2.621840 1.306615 0.000000 5 N 4.659218 3.868753 2.314885 1.392700 0.000000 6 C 5.889022 5.108110 3.644661 2.488857 1.449912 7 C 6.198850 5.738306 4.468094 3.245059 2.462676 8 O 6.137964 5.792927 4.786712 3.528328 3.198326 9 O 2.637151 1.659088 2.590230 3.018744 4.388376 10 O 2.572768 1.618413 2.582524 3.796243 4.858141 11 N 3.794646 3.062936 2.359895 1.349223 2.332239 12 C 5.003759 4.359425 2.794970 2.480663 1.458962 13 O 6.897670 6.579249 5.247162 4.173923 3.163009 14 H 6.116210 5.195192 3.871635 2.679533 2.105186 15 H 6.726020 5.893207 4.326035 3.338688 2.076288 16 H 2.719778 2.174830 3.440039 3.921041 5.306799 17 H 2.573214 2.135871 3.107296 4.384763 5.358476 18 H 3.502734 2.739904 2.581690 2.020748 3.230020 19 H 4.601755 4.029597 3.261375 2.077828 2.567984 20 H 5.393168 5.015475 3.572005 3.156674 2.118665 21 H 4.315159 3.710487 2.295607 2.522534 2.072215 22 H 5.930900 5.132226 3.528241 3.245299 2.103061 23 H 7.190159 7.038491 5.844522 4.767332 3.934575 6 7 8 9 10 6 C 0.000000 7 C 1.525947 0.000000 8 O 2.416378 1.216410 0.000000 9 O 5.305279 5.929551 5.745405 0.000000 10 O 6.157033 7.024990 7.217303 2.522509 0.000000 11 N 2.785234 3.170516 2.983271 2.802312 4.426942 12 C 2.475877 3.313942 4.261624 5.288643 5.090535 13 O 2.408878 1.349289 2.256526 7.011771 7.819356 14 H 1.092541 2.115226 2.569732 5.053187 6.213616 15 H 1.093829 2.168883 3.245754 6.190722 6.773968 16 H 6.215493 6.735229 6.446292 0.972972 2.826032 17 H 6.733696 7.531284 7.763286 3.318839 0.970473 18 H 3.749374 4.145312 3.813977 2.008175 4.071206 19 H 2.510429 2.507696 2.072010 3.720867 5.431874 20 H 2.795104 3.142573 4.129239 6.009695 5.883777 21 H 3.377389 4.202705 5.007557 4.885510 4.263737 22 H 2.727349 3.797157 4.866083 5.974760 5.641188 23 H 3.234629 1.878817 2.293997 7.437966 8.380644 11 12 13 14 15 11 N 0.000000 12 C 3.659542 0.000000 13 O 4.350446 3.459843 0.000000 14 H 2.595095 3.353881 3.246587 0.000000 15 H 3.826322 2.540614 2.545270 1.771301 0.000000 16 H 3.599241 6.174410 7.813144 5.952741 7.130291 17 H 5.108927 5.375264 8.206956 6.911786 7.314662 18 H 1.012290 4.486245 5.342485 3.415886 4.764929 19 H 1.011369 3.950085 3.773146 2.267245 3.598200 20 H 4.168129 1.097598 2.896262 3.832925 2.813356 21 H 3.839286 1.087729 4.413034 4.123493 3.562847 22 H 4.394965 1.097661 3.853769 3.522611 2.361320 23 H 4.769538 4.269994 0.977931 3.959056 3.490791 16 17 18 19 20 16 H 0.000000 17 H 3.490772 0.000000 18 H 2.717049 4.817365 0.000000 19 H 4.442740 6.089544 1.755488 0.000000 20 H 6.844469 6.070635 5.059227 4.274582 0.000000 21 H 5.713994 4.430564 4.493846 4.355134 1.791324 22 H 6.899393 5.956131 5.210425 4.652871 1.779585 23 H 8.169585 8.738990 5.710515 4.089129 3.607108 21 22 23 21 H 0.000000 22 H 1.782883 0.000000 23 H 5.140835 4.764620 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.754782 -0.294146 1.680175 2 15 0 -2.480883 -0.024112 0.244804 3 7 0 -1.067330 0.674528 -0.197483 4 6 0 0.069931 0.051189 -0.356631 5 7 0 1.227196 0.817941 -0.468178 6 6 0 2.470111 0.271648 -0.977070 7 6 0 3.237113 -0.485276 0.103341 8 8 0 3.072952 -1.668981 0.330378 9 8 0 -2.567819 -1.371221 -0.719724 10 8 0 -3.630100 0.897668 -0.425183 11 7 0 0.220725 -1.285913 -0.455730 12 6 0 1.273024 2.183255 0.044061 13 8 0 4.064619 0.295834 0.828381 14 1 0 2.283528 -0.440637 -1.784215 15 1 0 3.073859 1.091386 -1.377043 16 1 0 -3.323612 -1.911689 -0.431028 17 1 0 -4.044422 1.430726 0.271958 18 1 0 -0.614973 -1.830401 -0.628565 19 1 0 1.115126 -1.744576 -0.343735 20 1 0 1.935107 2.256897 0.916383 21 1 0 0.261177 2.474612 0.316883 22 1 0 1.649409 2.861103 -0.732931 23 1 0 4.433881 -0.269756 1.535560 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5622217 0.3437650 0.3172237 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 999.7090021894 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.26093417 A.U. after 14 cycles Convg = 0.3229D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008605353 RMS 0.001959154 Step number 48 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 7.53D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00081 0.00213 0.00279 0.00458 0.00788 Eigenvalues --- 0.01248 0.01319 0.02822 0.02998 0.03389 Eigenvalues --- 0.03996 0.04117 0.04835 0.05227 0.06486 Eigenvalues --- 0.07544 0.07833 0.08081 0.10361 0.12885 Eigenvalues --- 0.14454 0.15201 0.15776 0.15887 0.16041 Eigenvalues --- 0.16105 0.16295 0.16530 0.16647 0.16838 Eigenvalues --- 0.17896 0.19986 0.21599 0.23083 0.24467 Eigenvalues --- 0.25273 0.26076 0.28069 0.28944 0.34195 Eigenvalues --- 0.34473 0.34676 0.34790 0.35067 0.37737 Eigenvalues --- 0.41073 0.43280 0.43833 0.50862 0.52379 Eigenvalues --- 0.61429 0.62459 0.64357 0.67175 0.70804 Eigenvalues --- 0.75720 0.76728 0.77925 0.85333 0.93697 Eigenvalues --- 0.95588 1.03256 5.361461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.958 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.11518 -0.11518 Cosine: 0.958 > 0.500 Length: 1.050 GDIIS step was calculated using 2 of the last 48 vectors. Iteration 1 RMS(Cart)= 0.06452133 RMS(Int)= 0.00402499 Iteration 2 RMS(Cart)= 0.00357314 RMS(Int)= 0.00202449 Iteration 3 RMS(Cart)= 0.00001452 RMS(Int)= 0.00202446 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00202446 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80816 0.00167 0.00009 -0.00060 -0.00051 2.80764 R2 3.09468 -0.00130 0.00070 0.00182 0.00252 3.09720 R3 3.13522 -0.00378 -0.00216 -0.00923 -0.01139 3.12383 R4 3.05836 0.00539 0.00115 0.00723 0.00838 3.06673 R5 2.46914 0.00219 -0.00024 0.00091 0.00067 2.46981 R6 2.63182 -0.00610 0.00070 -0.00189 -0.00119 2.63064 R7 2.54966 0.00861 -0.00030 0.00226 0.00196 2.55163 R8 2.73994 0.00191 0.00044 -0.00145 -0.00101 2.73893 R9 2.75704 0.00034 -0.00002 -0.00034 -0.00035 2.75668 R10 2.88362 0.00135 -0.00010 0.00206 0.00196 2.88558 R11 2.06460 0.00072 -0.00008 -0.00011 -0.00019 2.06441 R12 2.06704 -0.00019 -0.00011 0.00136 0.00124 2.06828 R13 2.29868 -0.00074 0.00048 0.00014 0.00062 2.29930 R14 2.54979 -0.00295 -0.00123 -0.00096 -0.00219 2.54760 R15 1.83865 -0.00014 0.00018 -0.00006 0.00011 1.83876 R16 1.83393 0.00039 0.00012 0.00057 0.00069 1.83462 R17 1.91295 0.00024 -0.00001 -0.00155 -0.00156 1.91139 R18 1.91121 0.00124 0.00042 -0.00029 0.00013 1.91134 R19 2.07416 -0.00016 0.00014 -0.00143 -0.00128 2.07288 R20 2.05551 0.00035 0.00004 0.00081 0.00084 2.05635 R21 2.07428 -0.00048 -0.00005 0.00082 0.00077 2.07505 R22 1.84802 -0.00043 0.00024 -0.00022 0.00002 1.84804 A1 2.09150 -0.00056 -0.00300 -0.01027 -0.01328 2.07822 A2 1.98706 -0.00176 0.00338 0.00746 0.01088 1.99794 A3 1.95248 0.00102 0.00020 0.00554 0.00580 1.95828 A4 1.80762 0.00406 0.00040 0.00680 0.00725 1.81487 A5 1.83189 -0.00200 0.00298 0.00315 0.00616 1.83805 A6 1.75644 -0.00070 -0.00431 -0.01368 -0.01795 1.73849 A7 2.19034 0.00666 0.00082 0.00090 0.00172 2.19206 A8 2.06049 -0.00200 -0.00012 -0.00392 -0.00407 2.05642 A9 2.18830 0.00450 0.00130 0.00435 0.00561 2.19392 A10 2.03404 -0.00251 -0.00120 -0.00073 -0.00196 2.03208 A11 2.13293 -0.00161 0.00048 0.00008 0.00053 2.13346 A12 2.10970 -0.00108 0.00033 -0.00310 -0.00281 2.10689 A13 2.03632 0.00273 -0.00074 0.00428 0.00351 2.03983 A14 1.94902 0.00226 -0.00104 0.00460 0.00357 1.95259 A15 1.93750 -0.00249 -0.00012 -0.00938 -0.00950 1.92800 A16 1.89561 -0.00030 0.00017 0.00207 0.00225 1.89786 A17 1.86035 0.00146 0.00008 0.00402 0.00411 1.86446 A18 1.93179 -0.00185 0.00074 -0.00430 -0.00357 1.92822 A19 1.88884 0.00087 0.00021 0.00281 0.00302 1.89186 A20 2.14959 0.00343 -0.00169 0.00698 0.00529 2.15488 A21 1.98402 -0.00283 0.00153 -0.00346 -0.00194 1.98208 A22 2.14816 -0.00059 0.00014 -0.00308 -0.00296 2.14520 A23 1.89572 0.00189 0.00140 0.01114 0.01254 1.90825 A24 1.89507 0.00037 0.00077 0.00648 0.00725 1.90232 A25 2.04128 0.00097 0.00119 0.00082 -0.00911 2.03217 A26 2.14140 -0.00046 -0.00189 -0.00157 -0.01452 2.12688 A27 2.10024 -0.00056 0.00126 -0.00492 -0.01526 2.08498 A28 1.93989 -0.00055 0.00031 -0.00342 -0.00311 1.93678 A29 1.88547 0.00072 -0.00009 0.00127 0.00118 1.88665 A30 1.91786 0.00027 0.00029 0.00267 0.00296 1.92083 A31 1.92178 -0.00041 -0.00016 0.00031 0.00015 1.92192 A32 1.89052 0.00046 -0.00035 0.00316 0.00282 1.89333 A33 1.90827 -0.00050 -0.00000 -0.00406 -0.00406 1.90421 A34 1.86016 0.00066 0.00000 0.00103 0.00103 1.86119 D1 1.43232 0.00048 -0.00081 0.03116 0.03034 1.46265 D2 -0.80457 -0.00039 -0.00361 0.02239 0.01882 -0.78575 D3 -2.63945 -0.00037 -0.00005 0.03388 0.03382 -2.60563 D4 0.70558 -0.00051 0.01825 0.10411 0.12228 0.82786 D5 3.00556 0.00076 0.01707 0.10154 0.11866 3.12422 D6 -1.38583 -0.00046 0.01900 0.10245 0.12147 -1.26436 D7 0.45174 -0.00022 0.03770 0.08102 0.11873 0.57047 D8 -1.84270 0.00132 0.03914 0.08791 0.12699 -1.71571 D9 2.56786 -0.00223 0.03924 0.08436 0.12365 2.69150 D10 -2.91836 0.00078 0.00084 0.03721 0.03803 -2.88033 D11 0.25289 0.00128 0.00219 0.05007 0.05227 0.30516 D12 -2.86317 -0.00020 0.00289 0.02646 0.02930 -2.83387 D13 0.38045 -0.00093 0.00211 0.01108 0.01317 0.39362 D14 0.25140 -0.00053 0.00168 0.01483 0.01653 0.26792 D15 -2.78817 -0.00127 0.00090 -0.00055 0.00039 -2.78777 D16 0.25288 -0.00196 -0.00527 -0.11113 -0.11493 0.13796 D17 -2.86376 0.00054 0.01018 0.15029 0.15896 -2.70481 D18 -2.85946 -0.00147 -0.00395 -0.09839 -0.10083 -2.96029 D19 0.30708 0.00103 0.01150 0.16303 0.17305 0.48013 D20 -1.43179 -0.00145 -0.00644 -0.03669 -0.04314 -1.47493 D21 0.64164 0.00022 -0.00711 -0.03483 -0.04195 0.59969 D22 2.71628 -0.00039 -0.00682 -0.03568 -0.04252 2.67377 D23 1.61182 -0.00094 -0.00563 -0.02232 -0.02793 1.58388 D24 -2.59794 0.00073 -0.00630 -0.02046 -0.02675 -2.62469 D25 -0.52330 0.00012 -0.00601 -0.02132 -0.02731 -0.55061 D26 1.94068 0.00011 0.00228 0.04962 0.05190 1.99258 D27 -0.16948 0.00048 0.00235 0.05051 0.05285 -0.11663 D28 -2.25009 0.00050 0.00223 0.05313 0.05536 -2.19473 D29 -1.10432 -0.00036 0.00147 0.03527 0.03675 -1.06757 D30 3.06871 0.00002 0.00154 0.03616 0.03770 3.10641 D31 0.98810 0.00004 0.00142 0.03878 0.04021 1.02830 D32 1.54952 -0.00030 -0.01555 -0.01438 -0.02992 1.51960 D33 -1.53640 -0.00044 -0.01519 -0.02287 -0.03807 -1.57447 D34 -0.56923 0.00048 -0.01484 -0.00819 -0.02302 -0.59226 D35 2.62803 0.00034 -0.01448 -0.01668 -0.03117 2.59686 D36 -2.61943 -0.00043 -0.01553 -0.01159 -0.02711 -2.64654 D37 0.57783 -0.00056 -0.01517 -0.02008 -0.03525 0.54258 D38 3.05025 0.00040 -0.00111 0.01977 0.01865 3.06890 D39 -0.03573 0.00012 -0.00069 0.01093 0.01026 -0.02547 Item Value Threshold Converged? Maximum Force 0.008605 0.002500 NO RMS Force 0.001959 0.001667 NO Maximum Displacement 0.198492 0.010000 NO RMS Displacement 0.064854 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.485742 0.000000 3 N 2.694474 1.638967 0.000000 4 C 3.501795 2.624506 1.306969 0.000000 5 N 4.634238 3.864479 2.311814 1.392072 0.000000 6 C 5.885632 5.109186 3.638953 2.488201 1.449377 7 C 6.236327 5.770537 4.492872 3.270705 2.466078 8 O 6.183806 5.824687 4.808248 3.548332 3.193110 9 O 2.641013 1.653061 2.593889 3.021234 4.397978 10 O 2.581317 1.622846 2.593198 3.799865 4.868823 11 N 3.846551 3.080060 2.364548 1.350262 2.331164 12 C 4.934234 4.339963 2.789019 2.477980 1.458775 13 O 6.965700 6.642032 5.301768 4.224214 3.184223 14 H 6.109993 5.182097 3.846723 2.658844 2.097946 15 H 6.707448 5.884327 4.310939 3.333026 2.077943 16 H 2.775552 2.178188 3.451861 3.953275 5.339236 17 H 2.619261 2.145172 3.063568 4.347433 5.300751 18 H 3.520698 2.731123 2.571529 2.015507 3.233024 19 H 4.564753 3.997543 3.243855 2.070753 2.580927 20 H 5.359344 5.026395 3.597063 3.170304 2.115786 21 H 4.204610 3.679047 2.292674 2.516432 2.073242 22 H 5.833097 5.081704 3.485899 3.228420 2.105328 23 H 7.290499 7.124183 5.917154 4.830600 3.958578 6 7 8 9 10 6 C 0.000000 7 C 1.526982 0.000000 8 O 2.420985 1.216736 0.000000 9 O 5.320597 5.958631 5.771287 0.000000 10 O 6.156767 7.057460 7.245451 2.502347 0.000000 11 N 2.785326 3.208949 3.025698 2.798673 4.420210 12 C 2.477935 3.304479 4.237907 5.288818 5.111439 13 O 2.407303 1.348130 2.253969 7.061467 7.888946 14 H 1.092440 2.119152 2.585228 5.059904 6.186186 15 H 1.094488 2.167719 3.251752 6.202686 6.763773 16 H 6.262808 6.820252 6.542582 0.973032 2.749870 17 H 6.672871 7.524057 7.771197 3.331454 0.970838 18 H 3.767996 4.183081 3.854607 1.993616 4.043129 19 H 2.573451 2.558934 2.110122 3.694505 5.404606 20 H 2.779537 3.111958 4.081945 6.018720 5.940398 21 H 3.380272 4.186364 4.970578 4.879270 4.301380 22 H 2.749726 3.810295 4.870825 5.964464 5.613924 23 H 3.234865 1.878515 2.290932 7.501969 8.473126 11 12 13 14 15 11 N 0.000000 12 C 3.657515 0.000000 13 O 4.410251 3.471178 0.000000 14 H 2.566630 3.355621 3.241196 0.000000 15 H 3.820788 2.553882 2.530840 1.773688 0.000000 16 H 3.653864 6.185440 7.920227 5.988866 7.164437 17 H 5.098674 5.301743 8.232638 6.832805 7.227402 18 H 1.011465 4.476688 5.394691 3.427921 4.780027 19 H 1.011436 3.939497 3.821399 2.354030 3.664442 20 H 4.178381 1.096919 2.893576 3.817456 2.807680 21 H 3.829595 1.088176 4.420491 4.127428 3.580169 22 H 4.387618 1.098068 3.874877 3.546919 2.398349 23 H 4.847755 4.278713 0.977942 3.956223 3.477581 16 17 18 19 20 16 H 0.000000 17 H 3.487457 0.000000 18 H 2.763238 4.799803 0.000000 19 H 4.472633 6.046137 1.747103 0.000000 20 H 6.878938 6.050448 5.053674 4.246463 0.000000 21 H 5.706884 4.361972 4.469545 4.315500 1.791223 22 H 6.887055 5.813075 5.204053 4.677493 1.781171 23 H 8.303476 8.801487 5.776796 4.133393 3.600891 21 22 23 21 H 0.000000 22 H 1.781007 0.000000 23 H 5.144184 4.782308 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.760654 -0.182059 1.698986 2 15 0 -2.490430 -0.014811 0.247630 3 7 0 -1.074974 0.662143 -0.226111 4 6 0 0.061643 0.031631 -0.362939 5 7 0 1.220959 0.795959 -0.461198 6 6 0 2.461777 0.255409 -0.979725 7 6 0 3.259989 -0.472810 0.099269 8 8 0 3.099460 -1.646942 0.375116 9 8 0 -2.578630 -1.412332 -0.630873 10 8 0 -3.647478 0.846251 -0.496309 11 7 0 0.213184 -1.306108 -0.466366 12 6 0 1.261414 2.158465 0.058384 13 8 0 4.123063 0.323746 0.761128 14 1 0 2.260967 -0.472026 -1.769623 15 1 0 3.051071 1.073620 -1.405361 16 1 0 -3.393034 -1.889965 -0.395492 17 1 0 -3.999472 1.504827 0.124097 18 1 0 -0.634899 -1.849561 -0.558427 19 1 0 1.073805 -1.767843 -0.203430 20 1 0 1.955824 2.235667 0.903999 21 1 0 0.255949 2.429955 0.373756 22 1 0 1.591069 2.851374 -0.727083 23 1 0 4.525956 -0.223327 1.464519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5824091 0.3401802 0.3145496 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 998.5140216481 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.26151543 A.U. after 13 cycles Convg = 0.4162D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009746230 RMS 0.002162154 Step number 49 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.21D+00 RLast= 4.52D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00099 0.00203 0.00273 0.00541 0.00794 Eigenvalues --- 0.00944 0.01354 0.02790 0.02960 0.03278 Eigenvalues --- 0.03883 0.04009 0.04960 0.05238 0.06503 Eigenvalues --- 0.07715 0.07875 0.08152 0.10376 0.12915 Eigenvalues --- 0.14433 0.15189 0.15759 0.15856 0.15976 Eigenvalues --- 0.16049 0.16205 0.16445 0.16643 0.16903 Eigenvalues --- 0.17916 0.19839 0.21479 0.23542 0.23780 Eigenvalues --- 0.24595 0.25311 0.27951 0.29029 0.34234 Eigenvalues --- 0.34497 0.34715 0.34797 0.35071 0.37890 Eigenvalues --- 0.41066 0.43419 0.43851 0.50779 0.53846 Eigenvalues --- 0.61442 0.62116 0.64218 0.66824 0.73083 Eigenvalues --- 0.75420 0.76742 0.77882 0.84345 0.92263 Eigenvalues --- 0.95746 1.03458 5.169651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.469 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.05760247 RMS(Int)= 0.00100805 Iteration 2 RMS(Cart)= 0.00158797 RMS(Int)= 0.00036618 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00036618 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036618 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80764 0.00119 0.00000 -0.00172 -0.00172 2.80593 R2 3.09720 -0.00132 0.00000 -0.00101 -0.00101 3.09619 R3 3.12383 -0.00195 0.00000 -0.01174 -0.01174 3.11209 R4 3.06673 0.00326 0.00000 0.00563 0.00563 3.07237 R5 2.46981 0.00158 0.00000 -0.00240 -0.00240 2.46742 R6 2.63064 -0.00681 0.00000 -0.00634 -0.00634 2.62429 R7 2.55163 0.00975 0.00000 0.01231 0.01231 2.56393 R8 2.73893 0.00131 0.00000 -0.00434 -0.00434 2.73459 R9 2.75668 0.00037 0.00000 -0.00103 -0.00103 2.75565 R10 2.88558 0.00058 0.00000 0.00239 0.00239 2.88797 R11 2.06441 0.00057 0.00000 0.00291 0.00291 2.06733 R12 2.06828 -0.00041 0.00000 0.00083 0.00083 2.06911 R13 2.29930 -0.00106 0.00000 -0.00285 -0.00285 2.29645 R14 2.54760 -0.00166 0.00000 0.00169 0.00169 2.54928 R15 1.83876 -0.00037 0.00000 -0.00183 -0.00183 1.83693 R16 1.83462 0.00013 0.00000 -0.00063 -0.00063 1.83398 R17 1.91139 0.00123 0.00000 -0.00039 -0.00039 1.91100 R18 1.91134 0.00215 0.00000 -0.00053 -0.00053 1.91080 R19 2.07288 0.00013 0.00000 -0.00048 -0.00048 2.07240 R20 2.05635 -0.00006 0.00000 -0.00070 -0.00070 2.05565 R21 2.07505 -0.00052 0.00000 -0.00009 -0.00009 2.07496 R22 1.84804 -0.00044 0.00000 -0.00186 -0.00186 1.84618 A1 2.07822 -0.00063 0.00000 -0.01055 -0.01055 2.06767 A2 1.99794 -0.00157 0.00000 -0.00071 -0.00069 1.99725 A3 1.95828 0.00074 0.00000 0.00778 0.00776 1.96604 A4 1.81487 0.00350 0.00000 0.01418 0.01419 1.82906 A5 1.83805 -0.00171 0.00000 -0.00517 -0.00516 1.83289 A6 1.73849 -0.00019 0.00000 -0.00471 -0.00469 1.73380 A7 2.19206 0.00749 0.00000 0.01250 0.01250 2.20456 A8 2.05642 0.00155 0.00000 0.00704 0.00700 2.06343 A9 2.19392 0.00574 0.00000 0.00123 0.00119 2.19511 A10 2.03208 -0.00732 0.00000 -0.00884 -0.00887 2.02320 A11 2.13346 -0.00554 0.00000 -0.01202 -0.01208 2.12138 A12 2.10689 0.00230 0.00000 -0.00028 -0.00035 2.10653 A13 2.03983 0.00325 0.00000 0.01075 0.01067 2.05050 A14 1.95259 -0.00073 0.00000 0.01069 0.01067 1.96325 A15 1.92800 -0.00149 0.00000 -0.00210 -0.00217 1.92583 A16 1.89786 0.00074 0.00000 -0.00200 -0.00197 1.89589 A17 1.86446 0.00152 0.00000 0.00710 0.00707 1.87153 A18 1.92822 -0.00064 0.00000 -0.01227 -0.01225 1.91598 A19 1.89186 0.00062 0.00000 -0.00175 -0.00174 1.89012 A20 2.15488 0.00231 0.00000 0.01348 0.01345 2.16833 A21 1.98208 -0.00250 0.00000 -0.01193 -0.01195 1.97013 A22 2.14520 0.00017 0.00000 -0.00095 -0.00098 2.14422 A23 1.90825 0.00162 0.00000 0.01136 0.01136 1.91962 A24 1.90232 0.00030 0.00000 0.00570 0.00570 1.90802 A25 2.03217 0.00190 0.00000 -0.00499 -0.00694 2.02523 A26 2.12688 -0.00183 0.00000 -0.00726 -0.00919 2.11769 A27 2.08498 -0.00021 0.00000 -0.01888 -0.02100 2.06398 A28 1.93678 -0.00046 0.00000 -0.00356 -0.00356 1.93322 A29 1.88665 0.00069 0.00000 0.00343 0.00343 1.89008 A30 1.92083 0.00035 0.00000 0.00191 0.00191 1.92274 A31 1.92192 -0.00037 0.00000 -0.00370 -0.00369 1.91823 A32 1.89333 0.00015 0.00000 0.00347 0.00348 1.89681 A33 1.90421 -0.00036 0.00000 -0.00159 -0.00160 1.90261 A34 1.86119 0.00043 0.00000 0.00361 0.00361 1.86480 D1 1.46265 0.00027 0.00000 0.04111 0.04107 1.50372 D2 -0.78575 -0.00028 0.00000 0.03722 0.03722 -0.74853 D3 -2.60563 -0.00073 0.00000 0.03912 0.03915 -2.56648 D4 0.82786 -0.00064 0.00000 0.04131 0.04129 0.86916 D5 3.12422 0.00027 0.00000 0.03859 0.03861 -3.12035 D6 -1.26436 -0.00068 0.00000 0.03531 0.03530 -1.22906 D7 0.57047 -0.00046 0.00000 0.01937 0.01936 0.58983 D8 -1.71571 0.00115 0.00000 0.03149 0.03151 -1.68420 D9 2.69150 -0.00208 0.00000 0.01929 0.01928 2.71079 D10 -2.88033 0.00023 0.00000 0.03598 0.03594 -2.84439 D11 0.30516 0.00125 0.00000 0.05229 0.05233 0.35749 D12 -2.83387 -0.00114 0.00000 -0.05635 -0.05627 -2.89014 D13 0.39362 -0.00148 0.00000 -0.03469 -0.03477 0.35885 D14 0.26792 -0.00175 0.00000 -0.07093 -0.07085 0.19707 D15 -2.78777 -0.00209 0.00000 -0.04927 -0.04935 -2.83712 D16 0.13796 -0.00170 0.00000 -0.08684 -0.08644 0.05152 D17 -2.70481 -0.00118 0.00000 0.03207 0.03172 -2.67309 D18 -2.96029 -0.00088 0.00000 -0.07108 -0.07073 -3.03102 D19 0.48013 -0.00037 0.00000 0.04782 0.04743 0.52756 D20 -1.47493 -0.00076 0.00000 0.04744 0.04743 -1.42750 D21 0.59969 -0.00031 0.00000 0.06189 0.06188 0.66157 D22 2.67377 0.00001 0.00000 0.05729 0.05728 2.73104 D23 1.58388 -0.00045 0.00000 0.02611 0.02612 1.61000 D24 -2.62469 -0.00001 0.00000 0.04056 0.04057 -2.58412 D25 -0.55061 0.00032 0.00000 0.03595 0.03597 -0.51464 D26 1.99258 -0.00008 0.00000 -0.00201 -0.00208 1.99050 D27 -0.11663 0.00022 0.00000 0.00251 0.00245 -0.11418 D28 -2.19473 0.00004 0.00000 0.00128 0.00122 -2.19351 D29 -1.06757 0.00002 0.00000 0.01958 0.01964 -1.04793 D30 3.10641 0.00032 0.00000 0.02410 0.02417 3.13058 D31 1.02830 0.00014 0.00000 0.02288 0.02294 1.05124 D32 1.51960 -0.00111 0.00000 0.01645 0.01651 1.53611 D33 -1.57447 -0.00068 0.00000 0.00256 0.00259 -1.57188 D34 -0.59226 0.00017 0.00000 0.00807 0.00805 -0.58421 D35 2.59686 0.00060 0.00000 -0.00582 -0.00587 2.59099 D36 -2.64654 -0.00111 0.00000 0.01263 0.01265 -2.63389 D37 0.54258 -0.00068 0.00000 -0.00125 -0.00127 0.54131 D38 3.06890 -0.00012 0.00000 0.02727 0.02722 3.09612 D39 -0.02547 0.00024 0.00000 0.01302 0.01307 -0.01240 Item Value Threshold Converged? Maximum Force 0.009746 0.002500 NO RMS Force 0.002162 0.001667 NO Maximum Displacement 0.157100 0.010000 NO RMS Displacement 0.057856 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.484834 0.000000 3 N 2.684871 1.638434 0.000000 4 C 3.515331 2.631167 1.305701 0.000000 5 N 4.620106 3.863996 2.312689 1.388717 0.000000 6 C 5.861819 5.103223 3.637128 2.474948 1.447083 7 C 6.171332 5.720481 4.465265 3.244157 2.474107 8 O 6.141603 5.779028 4.787669 3.538017 3.217342 9 O 2.634348 1.646849 2.602852 3.034626 4.415295 10 O 2.589794 1.625826 2.590019 3.790912 4.866357 11 N 3.919009 3.106595 2.369974 1.356776 2.327369 12 C 4.892290 4.328454 2.785761 2.474359 1.458228 13 O 6.867723 6.577433 5.267369 4.192030 3.182512 14 H 6.125462 5.200220 3.855124 2.657002 2.095581 15 H 6.685882 5.899195 4.329537 3.331122 2.074860 16 H 2.791569 2.179751 3.462031 3.976015 5.361180 17 H 2.640881 2.151586 3.048746 4.333920 5.282517 18 H 3.582117 2.747392 2.568830 2.016931 3.230890 19 H 4.613741 4.005492 3.240604 2.071268 2.576867 20 H 5.293057 4.995923 3.582061 3.163592 2.112598 21 H 4.159489 3.666055 2.289662 2.516951 2.074982 22 H 5.800101 5.084284 3.493261 3.225588 2.106178 23 H 7.200147 7.062225 5.891066 4.811714 3.971640 6 7 8 9 10 6 C 0.000000 7 C 1.528246 0.000000 8 O 2.429406 1.215227 0.000000 9 O 5.336032 5.904105 5.702865 0.000000 10 O 6.154466 7.018984 7.201704 2.494882 0.000000 11 N 2.749548 3.163160 2.996543 2.807507 4.407951 12 C 2.483597 3.335467 4.280798 5.295618 5.110259 13 O 2.399694 1.349023 2.252861 6.994281 7.848659 14 H 1.093981 2.126690 2.604054 5.109626 6.189721 15 H 1.094926 2.160273 3.247923 6.250687 6.794827 16 H 6.283782 6.774757 6.487542 0.972063 2.730693 17 H 6.654810 7.483526 7.736493 3.329660 0.970503 18 H 3.747862 4.123712 3.797041 1.995828 4.023783 19 H 2.528331 2.499466 2.070785 3.682520 5.385894 20 H 2.776604 3.146845 4.134840 6.000421 5.927372 21 H 3.384534 4.204790 5.002894 4.880764 4.300552 22 H 2.769382 3.858520 4.921335 5.995324 5.626263 23 H 3.231658 1.880998 2.293042 7.423655 8.434759 11 12 13 14 15 11 N 0.000000 12 C 3.662384 0.000000 13 O 4.368220 3.498583 0.000000 14 H 2.534602 3.351064 3.240251 0.000000 15 H 3.792836 2.552096 2.506668 1.774179 0.000000 16 H 3.687442 6.192551 7.858200 6.046046 7.213933 17 H 5.100030 5.277292 8.186486 6.820861 7.232063 18 H 1.011259 4.474287 5.332303 3.429900 4.775023 19 H 1.011153 3.945210 3.768215 2.319497 3.619764 20 H 4.190134 1.096664 2.922097 3.812878 2.778447 21 H 3.843831 1.087803 4.434584 4.125328 3.585143 22 H 4.381013 1.098021 3.929881 3.541625 2.423223 23 H 4.820868 4.323118 0.976958 3.959499 3.451601 16 17 18 19 20 16 H 0.000000 17 H 3.482736 0.000000 18 H 2.795208 4.796462 0.000000 19 H 4.487594 6.041659 1.735878 0.000000 20 H 6.863398 6.019424 5.046873 4.259576 0.000000 21 H 5.706910 4.337142 4.471039 4.328840 1.788396 22 H 6.914008 5.792458 5.203079 4.673047 1.783153 23 H 8.231405 8.764860 5.718295 4.096205 3.654009 21 22 23 21 H 0.000000 22 H 1.779651 0.000000 23 H 5.176892 4.846782 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.724709 -0.135061 1.719346 2 15 0 -2.474212 -0.022655 0.260118 3 7 0 -1.073147 0.662980 -0.241267 4 6 0 0.070658 0.054566 -0.403744 5 7 0 1.220945 0.828619 -0.482588 6 6 0 2.471175 0.280135 -0.962317 7 6 0 3.225439 -0.490098 0.120901 8 8 0 3.063909 -1.670907 0.358331 9 8 0 -2.560537 -1.449444 -0.557764 10 8 0 -3.645203 0.796905 -0.514745 11 7 0 0.241878 -1.280951 -0.570834 12 6 0 1.240144 2.189032 0.042136 13 8 0 4.071423 0.289117 0.825883 14 1 0 2.289813 -0.414903 -1.787439 15 1 0 3.093137 1.100778 -1.334568 16 1 0 -3.382586 -1.914727 -0.328297 17 1 0 -3.990777 1.491474 0.068375 18 1 0 -0.603077 -1.834940 -0.613174 19 1 0 1.101470 -1.738936 -0.299205 20 1 0 1.920599 2.265806 0.898733 21 1 0 0.229551 2.451621 0.347202 22 1 0 1.572652 2.889823 -0.735026 23 1 0 4.471107 -0.277405 1.514179 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5487304 0.3441429 0.3179973 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 999.4090868845 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.26215244 A.U. after 12 cycles Convg = 0.8253D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006420744 RMS 0.001348767 Step number 50 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 2.47D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00102 0.00213 0.00268 0.00515 0.00800 Eigenvalues --- 0.00985 0.01373 0.02838 0.02932 0.03332 Eigenvalues --- 0.03819 0.03985 0.04767 0.05213 0.06471 Eigenvalues --- 0.07592 0.07794 0.08073 0.10429 0.12994 Eigenvalues --- 0.14412 0.14991 0.15597 0.15812 0.15993 Eigenvalues --- 0.16052 0.16208 0.16492 0.16650 0.16906 Eigenvalues --- 0.17958 0.20460 0.21227 0.22826 0.23823 Eigenvalues --- 0.24577 0.25377 0.28098 0.29109 0.34241 Eigenvalues --- 0.34508 0.34707 0.34797 0.35075 0.37850 Eigenvalues --- 0.40877 0.43215 0.44055 0.50784 0.53932 Eigenvalues --- 0.58815 0.61510 0.62841 0.64537 0.72789 Eigenvalues --- 0.75382 0.76737 0.77851 0.83925 0.92203 Eigenvalues --- 0.95967 1.03884 5.005751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.646 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.23939 -0.23939 Cosine: 0.646 > 0.500 Length: 1.550 GDIIS step was calculated using 2 of the last 50 vectors. Iteration 1 RMS(Cart)= 0.02968753 RMS(Int)= 0.00071325 Iteration 2 RMS(Cart)= 0.00073926 RMS(Int)= 0.00031424 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00031424 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80593 0.00181 -0.00041 -0.00052 -0.00093 2.80500 R2 3.09619 -0.00176 -0.00024 -0.00090 -0.00115 3.09505 R3 3.11209 0.00037 -0.00281 0.00382 0.00101 3.11310 R4 3.07237 0.00185 0.00135 -0.00332 -0.00198 3.07039 R5 2.46742 0.00144 -0.00057 0.00178 0.00121 2.46863 R6 2.62429 -0.00313 -0.00152 -0.00299 -0.00450 2.61979 R7 2.56393 0.00642 0.00295 0.00520 0.00814 2.57208 R8 2.73459 0.00340 -0.00104 0.00170 0.00066 2.73526 R9 2.75565 0.00046 -0.00025 -0.00050 -0.00075 2.75491 R10 2.88797 0.00034 0.00057 0.00023 0.00081 2.88877 R11 2.06733 -0.00029 0.00070 -0.00144 -0.00075 2.06658 R12 2.06911 -0.00084 0.00020 -0.00084 -0.00064 2.06847 R13 2.29645 0.00054 -0.00068 -0.00057 -0.00125 2.29519 R14 2.54928 -0.00177 0.00040 0.00338 0.00378 2.55306 R15 1.83693 0.00021 -0.00044 -0.00078 -0.00122 1.83571 R16 1.83398 0.00037 -0.00015 -0.00096 -0.00111 1.83288 R17 1.91100 0.00157 -0.00009 0.00104 0.00095 1.91195 R18 1.91080 0.00268 -0.00013 0.00271 0.00259 1.91339 R19 2.07240 0.00029 -0.00012 -0.00024 -0.00035 2.07204 R20 2.05565 0.00015 -0.00017 -0.00082 -0.00099 2.05466 R21 2.07496 -0.00054 -0.00002 0.00064 0.00062 2.07558 R22 1.84618 0.00038 -0.00045 -0.00092 -0.00136 1.84482 A1 2.06767 -0.00005 -0.00253 0.00648 0.00395 2.07162 A2 1.99725 -0.00072 -0.00017 -0.00086 -0.00102 1.99622 A3 1.96604 -0.00048 0.00186 -0.00634 -0.00448 1.96155 A4 1.82906 0.00127 0.00340 -0.00864 -0.00524 1.82382 A5 1.83289 -0.00028 -0.00124 0.00104 -0.00018 1.83271 A6 1.73380 0.00043 -0.00112 0.00873 0.00762 1.74142 A7 2.20456 0.00623 0.00299 -0.01065 -0.00766 2.19690 A8 2.06343 -0.00079 0.00168 0.00559 0.00717 2.07059 A9 2.19511 0.00277 0.00029 -0.00226 -0.00207 2.19304 A10 2.02320 -0.00202 -0.00212 -0.00437 -0.00659 2.01661 A11 2.12138 -0.00008 -0.00289 -0.00441 -0.00734 2.11405 A12 2.10653 0.00077 -0.00008 0.00560 0.00549 2.11202 A13 2.05050 -0.00064 0.00255 0.00033 0.00285 2.05335 A14 1.96325 -0.00081 0.00255 -0.00922 -0.00669 1.95657 A15 1.92583 -0.00089 -0.00052 -0.00650 -0.00704 1.91879 A16 1.89589 0.00057 -0.00047 0.00395 0.00349 1.89938 A17 1.87153 0.00133 0.00169 0.00224 0.00389 1.87542 A18 1.91598 -0.00073 -0.00293 0.00272 -0.00021 1.91577 A19 1.89012 0.00056 -0.00042 0.00738 0.00697 1.89709 A20 2.16833 0.00059 0.00322 0.00859 0.01179 2.18012 A21 1.97013 -0.00103 -0.00286 -0.00596 -0.00884 1.96129 A22 2.14422 0.00042 -0.00023 -0.00296 -0.00321 2.14101 A23 1.91962 0.00071 0.00272 -0.00078 0.00194 1.92156 A24 1.90802 -0.00018 0.00136 -0.00760 -0.00623 1.90179 A25 2.02523 0.00086 -0.00166 -0.00369 -0.00699 2.01824 A26 2.11769 -0.00122 -0.00220 -0.01078 -0.01459 2.10310 A27 2.06398 0.00013 -0.00503 -0.00886 -0.01574 2.04824 A28 1.93322 0.00026 -0.00085 -0.00070 -0.00155 1.93167 A29 1.89008 -0.00017 0.00082 -0.00131 -0.00049 1.88958 A30 1.92274 0.00003 0.00046 0.00007 0.00053 1.92326 A31 1.91823 -0.00013 -0.00088 0.00267 0.00179 1.92002 A32 1.89681 -0.00013 0.00083 -0.00040 0.00043 1.89724 A33 1.90261 0.00013 -0.00038 -0.00030 -0.00068 1.90193 A34 1.86480 0.00003 0.00086 -0.00073 0.00014 1.86494 D1 1.50372 0.00004 0.00983 -0.03963 -0.02981 1.47391 D2 -0.74853 -0.00009 0.00891 -0.03561 -0.02670 -0.77523 D3 -2.56648 -0.00090 0.00937 -0.04252 -0.03314 -2.59962 D4 0.86916 -0.00085 0.00988 0.02038 0.03026 0.89942 D5 -3.12035 -0.00040 0.00924 0.02112 0.03038 -3.08998 D6 -1.22906 -0.00022 0.00845 0.02288 0.03132 -1.19774 D7 0.58983 -0.00036 0.00463 -0.00465 -0.00002 0.58981 D8 -1.68420 0.00026 0.00754 -0.00937 -0.00182 -1.68602 D9 2.71079 -0.00117 0.00462 -0.00336 0.00125 2.71204 D10 -2.84439 -0.00059 0.00860 0.01147 0.02001 -2.82438 D11 0.35749 0.00036 0.01253 0.03340 0.04598 0.40347 D12 -2.89014 -0.00051 -0.01347 0.02115 0.00771 -2.88244 D13 0.35885 -0.00102 -0.00832 0.00397 -0.00434 0.35452 D14 0.19707 -0.00121 -0.01696 0.00140 -0.01557 0.18150 D15 -2.83712 -0.00172 -0.01181 -0.01578 -0.02762 -2.86474 D16 0.05152 -0.00124 -0.02069 -0.02219 -0.04244 0.00908 D17 -2.67309 -0.00069 0.00759 0.04035 0.04760 -2.62548 D18 -3.03102 -0.00034 -0.01693 -0.00101 -0.01760 -3.04862 D19 0.52756 0.00020 0.01135 0.06153 0.07244 0.60000 D20 -1.42750 -0.00145 0.01135 -0.02356 -0.01221 -1.43970 D21 0.66157 -0.00090 0.01481 -0.03130 -0.01645 0.64511 D22 2.73104 -0.00040 0.01371 -0.02373 -0.01000 2.72104 D23 1.61000 -0.00087 0.00625 -0.00659 -0.00037 1.60963 D24 -2.58412 -0.00033 0.00971 -0.01433 -0.00462 -2.58873 D25 -0.51464 0.00018 0.00861 -0.00676 0.00183 -0.51281 D26 1.99050 0.00030 -0.00050 0.04019 0.03970 2.03020 D27 -0.11418 0.00040 0.00059 0.03816 0.03876 -0.07542 D28 -2.19351 0.00032 0.00029 0.03927 0.03957 -2.15394 D29 -1.04793 -0.00022 0.00470 0.02399 0.02868 -1.01925 D30 3.13058 -0.00012 0.00578 0.02197 0.02774 -3.12487 D31 1.05124 -0.00020 0.00549 0.02308 0.02856 1.07980 D32 1.53611 -0.00088 0.00395 -0.05558 -0.05164 1.48447 D33 -1.57188 -0.00009 0.00062 -0.04463 -0.04400 -1.61588 D34 -0.58421 -0.00018 0.00193 -0.04331 -0.04139 -0.62559 D35 2.59099 0.00061 -0.00140 -0.03235 -0.03375 2.55724 D36 -2.63389 -0.00121 0.00303 -0.05482 -0.05180 -2.68570 D37 0.54131 -0.00042 -0.00030 -0.04386 -0.04417 0.49714 D38 3.09612 -0.00080 0.00652 -0.00371 0.00282 3.09894 D39 -0.01240 -0.00003 0.00313 0.00682 0.00993 -0.00248 Item Value Threshold Converged? Maximum Force 0.006421 0.002500 NO RMS Force 0.001349 0.001667 YES Maximum Displacement 0.167065 0.010000 NO RMS Displacement 0.029612 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.484340 0.000000 3 N 2.687067 1.637828 0.000000 4 C 3.501269 2.626127 1.306341 0.000000 5 N 4.604571 3.859814 2.316098 1.386334 0.000000 6 C 5.836834 5.092004 3.635539 2.468101 1.447435 7 C 6.131250 5.700529 4.461684 3.237047 2.469217 8 O 6.047744 5.720923 4.755001 3.510230 3.197535 9 O 2.633539 1.647384 2.597541 3.029994 4.409127 10 O 2.584642 1.624781 2.588527 3.795393 4.874728 11 N 3.912559 3.105585 2.373136 1.361085 2.324162 12 C 4.894603 4.335385 2.797393 2.475807 1.457834 13 O 6.878572 6.597269 5.297379 4.211278 3.194643 14 H 6.083188 5.172563 3.837172 2.636635 2.090589 15 H 6.670844 5.894987 4.332342 3.326136 2.077433 16 H 2.802387 2.181121 3.457401 3.973860 5.357036 17 H 2.628569 2.145910 3.044091 4.330088 5.283319 18 H 3.566540 2.738550 2.564610 2.016886 3.226828 19 H 4.564193 3.978976 3.232533 2.067994 2.576592 20 H 5.320158 5.023333 3.612575 3.177216 2.111011 21 H 4.161546 3.677606 2.307712 2.519025 2.073891 22 H 5.790331 5.072992 3.482333 3.214348 2.106460 23 H 7.203261 7.077830 5.917876 4.829675 3.978883 6 7 8 9 10 6 C 0.000000 7 C 1.528672 0.000000 8 O 2.436635 1.214563 0.000000 9 O 5.318770 5.883979 5.657552 0.000000 10 O 6.160734 7.012888 7.162227 2.502548 0.000000 11 N 2.730626 3.156428 2.980669 2.800087 4.413508 12 C 2.485705 3.331812 4.254770 5.298272 5.122697 13 O 2.394655 1.351023 2.252106 7.006845 7.874798 14 H 1.093587 2.129690 2.628190 5.073130 6.185244 15 H 1.094587 2.160244 3.259442 6.236380 6.809337 16 H 6.268347 6.758970 6.445328 0.971417 2.724991 17 H 6.654469 7.465768 7.678300 3.333442 0.969917 18 H 3.732248 4.114214 3.774942 1.983590 4.023139 19 H 2.527114 2.496006 2.055840 3.659521 5.376057 20 H 2.766128 3.134427 4.100123 6.021162 5.954580 21 H 3.385191 4.188952 4.955513 4.890539 4.319954 22 H 2.784531 3.875279 4.922265 5.977911 5.619308 23 H 3.228096 1.882300 2.291380 7.437824 8.454636 11 12 13 14 15 11 N 0.000000 12 C 3.666468 0.000000 13 O 4.386606 3.516643 0.000000 14 H 2.488898 3.349387 3.231814 0.000000 15 H 3.772354 2.558460 2.486488 1.778039 0.000000 16 H 3.685582 6.197957 7.878326 6.009329 7.200627 17 H 5.098874 5.284536 8.204377 6.811226 7.243142 18 H 1.011759 4.475934 5.348981 3.392482 4.758323 19 H 1.012522 3.944795 3.782347 2.309307 3.618023 20 H 4.208662 1.096478 2.934018 3.801302 2.761817 21 H 3.850267 1.087278 4.445049 4.124046 3.594683 22 H 4.370387 1.098350 3.961474 3.550246 2.450091 23 H 4.846324 4.331305 0.976237 3.956104 3.434570 16 17 18 19 20 16 H 0.000000 17 H 3.478159 0.000000 18 H 2.789003 4.788487 0.000000 19 H 4.468357 6.019069 1.729255 0.000000 20 H 6.890987 6.040890 5.064129 4.264398 0.000000 21 H 5.718329 4.350114 4.474491 4.319519 1.788934 22 H 6.896900 5.784603 5.189339 4.674852 1.783544 23 H 8.254762 8.772797 5.741485 4.113673 3.656043 21 22 23 21 H 0.000000 22 H 1.779063 0.000000 23 H 5.174121 4.870540 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.700391 -0.168620 1.719703 2 15 0 -2.468433 -0.024341 0.260715 3 7 0 -1.077217 0.673532 -0.249157 4 6 0 0.069092 0.067861 -0.409364 5 7 0 1.222426 0.834483 -0.472867 6 6 0 2.466026 0.276281 -0.959629 7 6 0 3.210372 -0.502617 0.124854 8 8 0 3.009663 -1.666982 0.406158 9 8 0 -2.555688 -1.435717 -0.584436 10 8 0 -3.652245 0.811108 -0.474490 11 7 0 0.239082 -1.266434 -0.617479 12 6 0 1.252027 2.192068 0.057571 13 8 0 4.101210 0.265204 0.789776 14 1 0 2.267258 -0.415855 -1.782655 15 1 0 3.097343 1.090037 -1.330252 16 1 0 -3.383808 -1.898846 -0.376158 17 1 0 -3.984924 1.488692 0.134562 18 1 0 -0.610033 -1.815300 -0.654966 19 1 0 1.080842 -1.732552 -0.302240 20 1 0 1.957485 2.265727 0.893733 21 1 0 0.250025 2.449001 0.392461 22 1 0 1.558942 2.898490 -0.725465 23 1 0 4.497821 -0.296831 1.482492 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5501619 0.3451957 0.3190495 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1000.1251092608 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.26232911 A.U. after 12 cycles Convg = 0.9128D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008598468 RMS 0.001583910 Step number 51 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 2.00D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00127 0.00213 0.00285 0.00495 0.00709 Eigenvalues --- 0.00954 0.01360 0.02782 0.02913 0.03288 Eigenvalues --- 0.03867 0.03977 0.04669 0.05349 0.06517 Eigenvalues --- 0.07373 0.07787 0.08041 0.10364 0.12854 Eigenvalues --- 0.14315 0.14869 0.15460 0.15831 0.16028 Eigenvalues --- 0.16050 0.16254 0.16528 0.16645 0.16936 Eigenvalues --- 0.17744 0.20141 0.22034 0.22983 0.23835 Eigenvalues --- 0.24619 0.25548 0.28081 0.29031 0.34201 Eigenvalues --- 0.34500 0.34735 0.34825 0.35109 0.37775 Eigenvalues --- 0.40802 0.42890 0.44045 0.50927 0.53148 Eigenvalues --- 0.54220 0.61498 0.62740 0.65323 0.75350 Eigenvalues --- 0.76681 0.77817 0.79654 0.83922 0.92342 Eigenvalues --- 0.96205 1.04366 4.886311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.225 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.00719 -0.00719 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 51 vectors. Iteration 1 RMS(Cart)= 0.04199420 RMS(Int)= 0.00078590 Iteration 2 RMS(Cart)= 0.00092168 RMS(Int)= 0.00001253 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00001252 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80500 0.00255 -0.00001 -0.00016 -0.00016 2.80483 R2 3.09505 -0.00052 -0.00001 -0.00704 -0.00704 3.08800 R3 3.11310 0.00002 0.00001 0.00447 0.00447 3.11758 R4 3.07039 0.00246 -0.00001 0.00197 0.00196 3.07235 R5 2.46863 0.00115 0.00001 -0.00163 -0.00162 2.46701 R6 2.61979 -0.00205 -0.00003 -0.00654 -0.00657 2.61322 R7 2.57208 0.00493 0.00006 0.00873 0.00879 2.58087 R8 2.73526 0.00414 0.00000 0.00236 0.00236 2.73762 R9 2.75491 0.00040 -0.00001 0.00091 0.00091 2.75581 R10 2.88877 0.00024 0.00001 0.00183 0.00183 2.89060 R11 2.06658 -0.00011 -0.00001 0.00146 0.00146 2.06804 R12 2.06847 -0.00088 -0.00000 -0.00126 -0.00127 2.06720 R13 2.29519 0.00091 -0.00001 -0.00222 -0.00223 2.29296 R14 2.55306 -0.00245 0.00003 0.00158 0.00160 2.55467 R15 1.83571 0.00089 -0.00001 -0.00060 -0.00061 1.83510 R16 1.83288 0.00100 -0.00001 -0.00027 -0.00028 1.83260 R17 1.91195 0.00139 0.00001 0.00217 0.00218 1.91413 R18 1.91339 0.00210 0.00002 0.00148 0.00150 1.91489 R19 2.07204 0.00027 -0.00000 0.00029 0.00028 2.07233 R20 2.05466 0.00066 -0.00001 0.00020 0.00019 2.05485 R21 2.07558 -0.00068 0.00000 -0.00140 -0.00139 2.07419 R22 1.84482 0.00104 -0.00001 -0.00059 -0.00060 1.84422 A1 2.07162 -0.00088 0.00003 0.00095 0.00097 2.07260 A2 1.99622 -0.00057 -0.00001 -0.00368 -0.00368 1.99254 A3 1.96155 0.00035 -0.00003 -0.00230 -0.00233 1.95922 A4 1.82382 0.00286 -0.00004 0.00036 0.00032 1.82414 A5 1.83271 -0.00031 -0.00000 0.00017 0.00017 1.83288 A6 1.74142 -0.00144 0.00005 0.00560 0.00566 1.74707 A7 2.19690 0.00860 -0.00006 0.01353 0.01348 2.21038 A8 2.07059 -0.00399 0.00005 0.00335 0.00340 2.07399 A9 2.19304 0.00381 -0.00001 -0.00382 -0.00384 2.18920 A10 2.01661 0.00018 -0.00005 0.00047 0.00042 2.01704 A11 2.11405 0.00332 -0.00005 0.00068 0.00061 2.11466 A12 2.11202 -0.00151 0.00004 -0.00247 -0.00244 2.10957 A13 2.05335 -0.00176 0.00002 0.00259 0.00260 2.05595 A14 1.95657 0.00016 -0.00005 0.00539 0.00532 1.96189 A15 1.91879 -0.00052 -0.00005 0.00335 0.00326 1.92204 A16 1.89938 0.00002 0.00003 -0.00168 -0.00165 1.89773 A17 1.87542 0.00102 0.00003 0.00519 0.00519 1.88060 A18 1.91577 -0.00103 -0.00000 -0.00977 -0.00976 1.90601 A19 1.89709 0.00037 0.00005 -0.00269 -0.00263 1.89446 A20 2.18012 -0.00148 0.00008 0.00373 0.00380 2.18392 A21 1.96129 0.00044 -0.00006 -0.00605 -0.00613 1.95516 A22 2.14101 0.00103 -0.00002 0.00272 0.00268 2.14369 A23 1.92156 0.00080 0.00001 0.00294 0.00295 1.92451 A24 1.90179 0.00044 -0.00004 -0.00454 -0.00459 1.89720 A25 2.01824 0.00045 -0.00005 0.00595 0.00585 2.02409 A26 2.10310 -0.00122 -0.00010 -0.00097 -0.00112 2.10197 A27 2.04824 0.00053 -0.00011 0.00278 0.00262 2.05086 A28 1.93167 0.00025 -0.00001 0.00059 0.00058 1.93225 A29 1.88958 -0.00014 -0.00000 0.00132 0.00132 1.89090 A30 1.92326 0.00026 0.00000 -0.00085 -0.00085 1.92242 A31 1.92002 -0.00024 0.00001 -0.00355 -0.00354 1.91648 A32 1.89724 -0.00020 0.00000 0.00061 0.00061 1.89785 A33 1.90193 0.00006 -0.00000 0.00187 0.00187 1.90380 A34 1.86494 0.00001 0.00000 0.00065 0.00065 1.86558 D1 1.47391 -0.00001 -0.00021 0.02505 0.02483 1.49874 D2 -0.77523 -0.00115 -0.00019 0.02905 0.02886 -0.74637 D3 -2.59962 -0.00046 -0.00024 0.02277 0.02253 -2.57709 D4 0.89942 -0.00109 0.00022 0.00315 0.00336 0.90278 D5 -3.08998 -0.00030 0.00022 0.00196 0.00218 -3.08780 D6 -1.19774 -0.00034 0.00023 0.00409 0.00432 -1.19342 D7 0.58981 -0.00045 -0.00000 -0.06428 -0.06427 0.52554 D8 -1.68602 0.00069 -0.00001 -0.06401 -0.06402 -1.75004 D9 2.71204 -0.00180 0.00001 -0.06634 -0.06633 2.64571 D10 -2.82438 -0.00035 0.00014 -0.00527 -0.00513 -2.82950 D11 0.40347 -0.00031 0.00033 -0.00523 -0.00490 0.39857 D12 -2.88244 -0.00076 0.00006 -0.03829 -0.03825 -2.92068 D13 0.35452 -0.00131 -0.00003 -0.04863 -0.04865 0.30586 D14 0.18150 -0.00058 -0.00011 -0.03856 -0.03868 0.14282 D15 -2.86474 -0.00114 -0.00020 -0.04889 -0.04909 -2.91382 D16 0.00908 -0.00073 -0.00031 -0.01026 -0.01055 -0.00148 D17 -2.62548 -0.00040 0.00034 -0.02718 -0.02685 -2.65233 D18 -3.04862 -0.00051 -0.00013 -0.01036 -0.01047 -3.05909 D19 0.60000 -0.00017 0.00052 -0.02728 -0.02677 0.57323 D20 -1.43970 -0.00165 -0.00009 0.02045 0.02035 -1.41936 D21 0.64511 -0.00062 -0.00012 0.03271 0.03260 0.67771 D22 2.72104 -0.00047 -0.00007 0.03041 0.03033 2.75137 D23 1.60963 -0.00112 -0.00000 0.03019 0.03018 1.63981 D24 -2.58873 -0.00009 -0.00003 0.04245 0.04243 -2.54630 D25 -0.51281 0.00007 0.00001 0.04014 0.04016 -0.47265 D26 2.03020 0.00035 0.00029 -0.03069 -0.03040 1.99980 D27 -0.07542 0.00058 0.00028 -0.02752 -0.02724 -0.10266 D28 -2.15394 0.00044 0.00028 -0.03010 -0.02982 -2.18376 D29 -1.01925 -0.00046 0.00021 -0.04058 -0.04038 -1.05963 D30 -3.12487 -0.00023 0.00020 -0.03742 -0.03721 3.12110 D31 1.07980 -0.00037 0.00021 -0.04000 -0.03979 1.04001 D32 1.48447 -0.00020 -0.00037 0.06175 0.06140 1.54587 D33 -1.61588 0.00016 -0.00032 0.05095 0.05065 -1.56523 D34 -0.62559 -0.00032 -0.00030 0.05088 0.05057 -0.57502 D35 2.55724 0.00004 -0.00024 0.04008 0.03982 2.59707 D36 -2.68570 -0.00077 -0.00037 0.05646 0.05609 -2.62961 D37 0.49714 -0.00042 -0.00032 0.04566 0.04534 0.54248 D38 3.09894 -0.00072 0.00002 0.00839 0.00840 3.10734 D39 -0.00248 -0.00031 0.00007 -0.00217 -0.00209 -0.00457 Item Value Threshold Converged? Maximum Force 0.008598 0.002500 NO RMS Force 0.001584 0.001667 YES Maximum Displacement 0.137390 0.010000 NO RMS Displacement 0.042081 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.484254 0.000000 3 N 2.684505 1.634100 0.000000 4 C 3.517632 2.630805 1.305486 0.000000 5 N 4.615567 3.859868 2.314673 1.382856 0.000000 6 C 5.844877 5.094602 3.638691 2.466619 1.448686 7 C 6.125099 5.688732 4.450790 3.231570 2.475469 8 O 6.096502 5.753876 4.782494 3.542543 3.231280 9 O 2.632380 1.649750 2.596797 3.030228 4.406771 10 O 2.583434 1.625816 2.586552 3.791675 4.867000 11 N 3.943166 3.115893 2.374195 1.365736 2.325444 12 C 4.907037 4.328907 2.786698 2.471516 1.458314 13 O 6.811723 6.535733 5.241792 4.170564 3.169775 14 H 6.112046 5.194871 3.857009 2.649004 2.094581 15 H 6.677710 5.902126 4.341995 3.327004 2.076825 16 H 2.804055 2.185074 3.456851 3.976430 5.356352 17 H 2.606175 2.143551 3.069533 4.353169 5.311542 18 H 3.597927 2.753943 2.570715 2.025550 3.230934 19 H 4.617864 4.001664 3.237787 2.072218 2.572525 20 H 5.292929 4.985230 3.573260 3.163116 2.111958 21 H 4.192059 3.671662 2.289819 2.517336 2.075340 22 H 5.825711 5.094338 3.503829 3.218616 2.105714 23 H 7.143295 7.022741 5.869492 4.799225 3.965759 6 7 8 9 10 6 C 0.000000 7 C 1.529641 0.000000 8 O 2.438877 1.213383 0.000000 9 O 5.320539 5.867889 5.674402 0.000000 10 O 6.160228 7.000620 7.190366 2.511112 0.000000 11 N 2.727611 3.156378 3.013978 2.796140 4.410608 12 C 2.489140 3.357051 4.310910 5.290301 5.099565 13 O 2.391265 1.351872 2.253484 6.953511 7.815681 14 H 1.094358 2.134977 2.626101 5.096544 6.200970 15 H 1.093917 2.153458 3.245862 6.246896 6.816755 16 H 6.270920 6.744415 6.465436 0.971095 2.734183 17 H 6.686062 7.478888 7.727694 3.325896 0.969771 18 H 3.733388 4.108873 3.799453 1.982088 4.027355 19 H 2.498585 2.486077 2.085026 3.661812 5.382378 20 H 2.787002 3.181644 4.178129 5.993147 5.901218 21 H 3.388710 4.222891 5.032290 4.879274 4.281047 22 H 2.770743 3.877960 4.944619 5.990508 5.632290 23 H 3.226341 1.883241 2.294750 7.387108 8.402058 11 12 13 14 15 11 N 0.000000 12 C 3.672932 0.000000 13 O 4.365710 3.507359 0.000000 14 H 2.494999 3.345389 3.241804 0.000000 15 H 3.770879 2.551143 2.482547 1.776445 0.000000 16 H 3.686179 6.192381 7.824723 6.033192 7.211130 17 H 5.113692 5.306869 8.168508 6.855331 7.286726 18 H 1.012912 4.482897 5.320357 3.407483 4.763528 19 H 1.013315 3.959190 3.765347 2.273744 3.587754 20 H 4.219970 1.096629 2.941941 3.818116 2.770265 21 H 3.862048 1.087381 4.441128 4.118077 3.585918 22 H 4.368952 1.097614 3.942866 3.523770 2.425955 23 H 4.834847 4.339590 0.975921 3.965844 3.426604 16 17 18 19 20 16 H 0.000000 17 H 3.457277 0.000000 18 H 2.791369 4.799476 0.000000 19 H 4.478378 6.045269 1.732295 0.000000 20 H 6.864142 6.022556 5.068971 4.295793 0.000000 21 H 5.711164 4.362212 4.485754 4.350633 1.786921 22 H 6.911529 5.852250 5.195621 4.664189 1.783458 23 H 8.203764 8.739790 5.718978 4.111490 3.683073 21 22 23 21 H 0.000000 22 H 1.779731 0.000000 23 H 5.193321 4.863978 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.702191 -0.168602 1.725101 2 15 0 -2.462520 -0.028072 0.267082 3 7 0 -1.072336 0.666914 -0.237563 4 6 0 0.074863 0.071334 -0.420624 5 7 0 1.222615 0.840024 -0.484429 6 6 0 2.474761 0.280249 -0.950769 7 6 0 3.204783 -0.504823 0.140345 8 8 0 3.046686 -1.684530 0.376132 9 8 0 -2.543170 -1.447134 -0.570436 10 8 0 -3.644264 0.807611 -0.473453 11 7 0 0.245678 -1.263435 -0.653966 12 6 0 1.234260 2.210151 0.014866 13 8 0 4.039148 0.280470 0.857778 14 1 0 2.294034 -0.401122 -1.787842 15 1 0 3.116319 1.095421 -1.297978 16 1 0 -3.371861 -1.910902 -0.367423 17 1 0 -4.015331 1.445428 0.155796 18 1 0 -0.599795 -1.820531 -0.682416 19 1 0 1.102748 -1.727443 -0.376595 20 1 0 1.901849 2.301973 0.880018 21 1 0 0.220298 2.478396 0.301788 22 1 0 1.578227 2.895715 -0.770273 23 1 0 4.437933 -0.284352 1.546521 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5266736 0.3465192 0.3201313 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 999.7761765021 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.26241004 A.U. after 12 cycles Convg = 0.9930D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007344881 RMS 0.001339416 Step number 52 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.72D-01 RLast= 2.33D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00147 0.00214 0.00300 0.00427 0.00593 Eigenvalues --- 0.01047 0.01340 0.02802 0.03130 0.03395 Eigenvalues --- 0.03849 0.04133 0.04836 0.05523 0.06497 Eigenvalues --- 0.07148 0.07786 0.08039 0.10357 0.13016 Eigenvalues --- 0.14349 0.15097 0.15609 0.15861 0.16039 Eigenvalues --- 0.16050 0.16279 0.16499 0.16647 0.17062 Eigenvalues --- 0.17569 0.19930 0.22058 0.23328 0.24568 Eigenvalues --- 0.25259 0.26223 0.28378 0.29182 0.34173 Eigenvalues --- 0.34494 0.34729 0.34830 0.35109 0.37583 Eigenvalues --- 0.40978 0.42942 0.44011 0.50847 0.54017 Eigenvalues --- 0.54562 0.61531 0.62624 0.65460 0.75407 Eigenvalues --- 0.76669 0.77714 0.79328 0.83701 0.92151 Eigenvalues --- 0.96112 1.04397 4.530691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.304 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.78651 0.40655 -0.22352 0.03045 Cosine: 0.987 > 0.710 Length: 0.957 GDIIS step was calculated using 4 of the last 52 vectors. Iteration 1 RMS(Cart)= 0.01367174 RMS(Int)= 0.00018000 Iteration 2 RMS(Cart)= 0.00016016 RMS(Int)= 0.00009381 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009381 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80483 0.00273 -0.00009 0.00044 0.00035 2.80518 R2 3.08800 0.00035 0.00131 -0.00032 0.00099 3.08899 R3 3.11758 -0.00100 -0.00040 -0.00082 -0.00123 3.11635 R4 3.07235 0.00187 -0.00097 -0.00069 -0.00166 3.07069 R5 2.46701 0.00144 0.00065 -0.00117 -0.00052 2.46649 R6 2.61322 0.00008 0.00073 -0.00089 -0.00016 2.61306 R7 2.58087 0.00123 -0.00068 0.00326 0.00258 2.58345 R8 2.73762 0.00289 -0.00024 0.00201 0.00177 2.73939 R9 2.75581 0.00025 -0.00031 0.00026 -0.00004 2.75577 R10 2.89060 -0.00054 -0.00031 -0.00098 -0.00129 2.88932 R11 2.06804 -0.00060 -0.00054 -0.00055 -0.00110 2.06694 R12 2.06720 -0.00047 0.00012 -0.00023 -0.00011 2.06710 R13 2.29296 0.00181 0.00032 -0.00002 0.00030 2.29326 R14 2.55467 -0.00279 0.00034 0.00131 0.00164 2.55631 R15 1.83510 0.00104 -0.00005 0.00029 0.00024 1.83535 R16 1.83260 0.00117 -0.00014 0.00035 0.00021 1.83281 R17 1.91413 0.00016 -0.00027 0.00031 0.00004 1.91417 R18 1.91489 0.00083 0.00020 0.00095 0.00114 1.91603 R19 2.07233 0.00020 -0.00011 0.00013 0.00001 2.07234 R20 2.05485 0.00047 -0.00021 0.00040 0.00019 2.05504 R21 2.07419 -0.00038 0.00042 -0.00022 0.00021 2.07439 R22 1.84422 0.00125 -0.00008 0.00045 0.00037 1.84459 A1 2.07260 -0.00072 0.00088 -0.00114 -0.00026 2.07233 A2 1.99254 -0.00017 0.00061 0.00276 0.00338 1.99592 A3 1.95922 0.00012 -0.00060 -0.00116 -0.00177 1.95745 A4 1.82414 0.00256 -0.00151 -0.00084 -0.00235 1.82179 A5 1.83288 -0.00022 0.00009 0.00217 0.00226 1.83514 A6 1.74707 -0.00164 0.00041 -0.00192 -0.00151 1.74557 A7 2.21038 0.00734 -0.00474 0.00247 -0.00227 2.20811 A8 2.07399 -0.00389 0.00045 0.00077 0.00121 2.07520 A9 2.18920 0.00311 0.00038 -0.00014 0.00023 2.18943 A10 2.01704 0.00079 -0.00109 -0.00042 -0.00152 2.01551 A11 2.11466 0.00288 -0.00118 0.00197 0.00077 2.11543 A12 2.10957 -0.00063 0.00159 0.00039 0.00196 2.11154 A13 2.05595 -0.00222 -0.00033 -0.00178 -0.00213 2.05382 A14 1.96189 -0.00079 -0.00275 -0.00307 -0.00583 1.95606 A15 1.92204 -0.00023 -0.00199 -0.00044 -0.00242 1.91962 A16 1.89773 0.00004 0.00109 0.00089 0.00198 1.89971 A17 1.88060 0.00069 -0.00057 -0.00071 -0.00128 1.87932 A18 1.90601 -0.00001 0.00242 0.00121 0.00363 1.90963 A19 1.89446 0.00034 0.00196 0.00229 0.00425 1.89871 A20 2.18392 -0.00236 0.00106 -0.00349 -0.00244 2.18148 A21 1.95516 0.00132 -0.00003 0.00167 0.00164 1.95680 A22 2.14369 0.00102 -0.00116 0.00173 0.00057 2.14426 A23 1.92451 0.00033 -0.00060 0.00154 0.00094 1.92545 A24 1.89720 0.00042 -0.00040 -0.00119 -0.00159 1.89561 A25 2.02409 -0.00080 -0.00239 -0.00614 -0.00901 2.01508 A26 2.10197 -0.00005 -0.00230 -0.00730 -0.01007 2.09190 A27 2.05086 0.00028 -0.00296 -0.00380 -0.00731 2.04354 A28 1.93225 0.00042 -0.00032 0.00084 0.00053 1.93278 A29 1.89090 -0.00049 -0.00048 -0.00098 -0.00146 1.88944 A30 1.92242 -0.00011 0.00022 -0.00034 -0.00011 1.92230 A31 1.91648 0.00003 0.00121 0.00002 0.00123 1.91771 A32 1.89785 -0.00013 -0.00015 -0.00032 -0.00048 1.89737 A33 1.90380 0.00029 -0.00048 0.00079 0.00031 1.90411 A34 1.86558 -0.00001 -0.00022 -0.00050 -0.00072 1.86486 D1 1.49874 0.00017 -0.01231 0.00385 -0.00846 1.49028 D2 -0.74637 -0.00138 -0.01245 0.00169 -0.01076 -0.75713 D3 -2.57709 -0.00040 -0.01240 0.00333 -0.00907 -2.58615 D4 0.90278 -0.00125 0.00387 0.01371 0.01758 0.92035 D5 -3.08780 -0.00022 0.00422 0.01355 0.01778 -3.07002 D6 -1.19342 -0.00030 0.00405 0.01500 0.01905 -1.17437 D7 0.52554 -0.00043 0.01313 -0.00983 0.00330 0.52884 D8 -1.75004 0.00058 0.01236 -0.00920 0.00315 -1.74689 D9 2.64571 -0.00154 0.01382 -0.00824 0.00557 2.65128 D10 -2.82950 -0.00041 0.00386 0.00085 0.00471 -2.82479 D11 0.39857 -0.00058 0.00833 -0.00224 0.00610 0.40466 D12 -2.92068 -0.00014 0.01137 -0.00726 0.00412 -2.91656 D13 0.30586 -0.00058 0.01061 -0.01539 -0.00478 0.30108 D14 0.14282 0.00016 0.00741 -0.00446 0.00294 0.14576 D15 -2.91382 -0.00028 0.00665 -0.01260 -0.00596 -2.91978 D16 -0.00148 -0.00080 -0.00331 -0.01850 -0.02167 -0.02314 D17 -2.65233 0.00035 0.01396 0.01954 0.03338 -2.61896 D18 -3.05909 -0.00075 0.00099 -0.02155 -0.02044 -3.07954 D19 0.57323 0.00040 0.01826 0.01649 0.03460 0.60784 D20 -1.41936 -0.00096 -0.00814 0.00068 -0.00746 -1.42682 D21 0.67771 -0.00077 -0.01202 -0.00256 -0.01456 0.66315 D22 2.75137 -0.00046 -0.01015 0.00052 -0.00962 2.74174 D23 1.63981 -0.00047 -0.00731 0.00867 0.00134 1.64116 D24 -2.54630 -0.00028 -0.01119 0.00543 -0.00576 -2.55206 D25 -0.47265 0.00002 -0.00932 0.00851 -0.00082 -0.47347 D26 1.99980 0.00040 0.01422 0.00504 0.01927 2.01907 D27 -0.10266 0.00042 0.01322 0.00513 0.01836 -0.08429 D28 -2.18376 0.00044 0.01397 0.00496 0.01894 -2.16481 D29 -1.05963 -0.00025 0.01356 -0.00301 0.01054 -1.04908 D30 3.12110 -0.00023 0.01256 -0.00292 0.00964 3.13074 D31 1.04001 -0.00022 0.01331 -0.00308 0.01021 1.05022 D32 1.54587 -0.00064 -0.02358 -0.00278 -0.02637 1.51950 D33 -1.56523 0.00020 -0.01939 0.00023 -0.01916 -1.58439 D34 -0.57502 -0.00032 -0.01903 0.00017 -0.01886 -0.59388 D35 2.59707 0.00051 -0.01484 0.00318 -0.01165 2.58541 D36 -2.62961 -0.00111 -0.02236 -0.00282 -0.02518 -2.65479 D37 0.54248 -0.00027 -0.01817 0.00019 -0.01798 0.52450 D38 3.10734 -0.00111 -0.00208 -0.00505 -0.00713 3.10021 D39 -0.00457 -0.00023 0.00197 -0.00201 -0.00005 -0.00462 Item Value Threshold Converged? Maximum Force 0.007345 0.002500 NO RMS Force 0.001339 0.001667 YES Maximum Displacement 0.057043 0.010000 NO RMS Displacement 0.013683 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.484438 0.000000 3 N 2.684909 1.634625 0.000000 4 C 3.512875 2.629571 1.305211 0.000000 5 N 4.610720 3.859225 2.315187 1.382770 0.000000 6 C 5.840381 5.094698 3.639806 2.467900 1.449621 7 C 6.114901 5.685425 4.449152 3.230567 2.470831 8 O 6.057507 5.727216 4.760885 3.523608 3.213548 9 O 2.634835 1.649102 2.594329 3.028788 4.405158 10 O 2.581315 1.624940 2.588515 3.794537 4.871459 11 N 3.937876 3.115359 2.375314 1.367103 2.325407 12 C 4.908977 4.331861 2.789467 2.472795 1.458290 13 O 6.822579 6.549686 5.255840 4.182918 3.176945 14 H 6.099502 5.188252 3.852640 2.643920 2.093233 15 H 6.675276 5.902250 4.342579 3.327658 2.079022 16 H 2.814137 2.185222 3.454988 3.977019 5.356635 17 H 2.602712 2.141729 3.069121 4.352400 5.312061 18 H 3.576841 2.742134 2.563811 2.021237 3.228136 19 H 4.588728 3.986871 3.230299 2.068126 2.571797 20 H 5.308274 4.999412 3.585413 3.171233 2.112316 21 H 4.191036 3.674020 2.293063 2.517155 2.074334 22 H 5.821164 5.087824 3.496503 3.213682 2.105694 23 H 7.143439 7.028185 5.875903 4.804986 3.966406 6 7 8 9 10 6 C 0.000000 7 C 1.528960 0.000000 8 O 2.436873 1.213542 0.000000 9 O 5.319756 5.868936 5.658120 0.000000 10 O 6.165849 7.001103 7.169567 2.508360 0.000000 11 N 2.727917 3.158020 3.000429 2.796506 4.414520 12 C 2.488319 3.351266 4.292076 5.290715 5.104809 13 O 2.392699 1.352742 2.254748 6.968378 7.831018 14 H 1.093778 2.133001 2.625870 5.087345 6.203353 15 H 1.093861 2.155477 3.250509 6.243819 6.821980 16 H 6.272405 6.750550 6.454937 0.971223 2.722614 17 H 6.687807 7.473695 7.699198 3.324102 0.969884 18 H 3.735346 4.108753 3.783666 1.978604 4.024501 19 H 2.509289 2.489419 2.070971 3.656149 5.377185 20 H 2.781664 3.172771 4.158454 6.004957 5.914709 21 H 3.387949 4.212659 5.004137 4.879761 4.287769 22 H 2.773427 3.879777 4.936806 5.979574 5.627119 23 H 3.226960 1.883656 2.295654 7.397118 8.408555 11 12 13 14 15 11 N 0.000000 12 C 3.674707 0.000000 13 O 4.377467 3.515046 0.000000 14 H 2.485003 3.344428 3.239385 0.000000 15 H 3.769874 2.551775 2.483049 1.778640 0.000000 16 H 3.689563 6.194726 7.845859 6.024818 7.209578 17 H 5.114273 5.308891 8.179427 6.854448 7.289057 18 H 1.012933 4.479642 5.328903 3.404888 4.764588 19 H 1.013919 3.956068 3.772546 2.284815 3.598915 20 H 4.228207 1.096635 2.946270 3.812763 2.762846 21 H 3.862554 1.087482 4.445350 4.117877 3.587953 22 H 4.365326 1.097722 3.956683 3.526200 2.432163 23 H 4.842534 4.339845 0.976115 3.963770 3.429215 16 17 18 19 20 16 H 0.000000 17 H 3.450050 0.000000 18 H 2.790572 4.791688 0.000000 19 H 4.475868 6.033068 1.728973 0.000000 20 H 6.880485 6.032842 5.071629 4.293649 0.000000 21 H 5.712796 4.365179 4.479361 4.340737 1.787781 22 H 6.900675 5.845347 5.188441 4.665139 1.783248 23 H 8.221214 8.740453 5.722164 4.112076 3.680526 21 22 23 21 H 0.000000 22 H 1.780098 0.000000 23 H 5.187449 4.873146 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.694197 -0.180215 1.725342 2 15 0 -2.461242 -0.027644 0.267257 3 7 0 -1.071672 0.669446 -0.237876 4 6 0 0.074394 0.072629 -0.422044 5 7 0 1.224611 0.837910 -0.480355 6 6 0 2.475816 0.278445 -0.952466 7 6 0 3.202518 -0.506840 0.139756 8 8 0 3.021004 -1.680109 0.391106 9 8 0 -2.546726 -1.436121 -0.586219 10 8 0 -3.646739 0.814515 -0.457858 11 7 0 0.243301 -1.262321 -0.663595 12 6 0 1.241008 2.207751 0.019521 13 8 0 4.056154 0.271093 0.844056 14 1 0 2.288829 -0.405865 -1.784995 15 1 0 3.117007 1.092510 -1.302758 16 1 0 -3.381960 -1.894527 -0.397742 17 1 0 -4.010824 1.448208 0.179755 18 1 0 -0.606516 -1.813395 -0.676346 19 1 0 1.090607 -1.727448 -0.357388 20 1 0 1.920857 2.300887 0.874939 21 1 0 0.230073 2.472847 0.320106 22 1 0 1.572579 2.894327 -0.770206 23 1 0 4.445902 -0.293350 1.538534 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5303952 0.3465910 0.3203764 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1000.0361439240 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.26250791 A.U. after 11 cycles Convg = 0.8731D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008152322 RMS 0.001436224 Step number 53 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.38D+00 RLast= 9.69D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00151 0.00191 0.00305 0.00548 0.00660 Eigenvalues --- 0.01033 0.01287 0.02694 0.03212 0.03400 Eigenvalues --- 0.03888 0.04018 0.04839 0.05524 0.06693 Eigenvalues --- 0.06902 0.07786 0.08053 0.10213 0.13078 Eigenvalues --- 0.14514 0.15074 0.15584 0.15869 0.16038 Eigenvalues --- 0.16046 0.16238 0.16459 0.16647 0.16962 Eigenvalues --- 0.17464 0.19293 0.21695 0.23312 0.23578 Eigenvalues --- 0.25131 0.25296 0.27607 0.29039 0.34187 Eigenvalues --- 0.34496 0.34735 0.34886 0.35129 0.37475 Eigenvalues --- 0.40984 0.43316 0.44143 0.50872 0.53991 Eigenvalues --- 0.55408 0.61475 0.62615 0.65244 0.74558 Eigenvalues --- 0.75511 0.76762 0.77876 0.83592 0.92145 Eigenvalues --- 0.95698 1.03045 3.568111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.715 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.75806 -0.75806 Cosine: 0.715 > 0.500 Length: 1.402 GDIIS step was calculated using 2 of the last 53 vectors. Iteration 1 RMS(Cart)= 0.02831865 RMS(Int)= 0.00062156 Iteration 2 RMS(Cart)= 0.00066955 RMS(Int)= 0.00010123 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00010123 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80518 0.00251 0.00026 0.00036 0.00062 2.80580 R2 3.08899 0.00037 0.00075 -0.00288 -0.00213 3.08687 R3 3.11635 -0.00077 -0.00093 0.00478 0.00385 3.12020 R4 3.07069 0.00246 -0.00126 -0.00366 -0.00492 3.06577 R5 2.46649 0.00174 -0.00039 -0.00127 -0.00167 2.46483 R6 2.61306 -0.00029 -0.00012 -0.00132 -0.00145 2.61161 R7 2.58345 0.00148 0.00196 0.00187 0.00383 2.58728 R8 2.73939 0.00275 0.00134 0.00152 0.00286 2.74225 R9 2.75577 0.00023 -0.00003 -0.00062 -0.00065 2.75511 R10 2.88932 -0.00009 -0.00098 -0.00181 -0.00279 2.88653 R11 2.06694 -0.00026 -0.00083 0.00012 -0.00071 2.06623 R12 2.06710 -0.00054 -0.00008 -0.00079 -0.00087 2.06623 R13 2.29326 0.00166 0.00023 -0.00003 0.00020 2.29346 R14 2.55631 -0.00356 0.00125 0.00249 0.00374 2.56005 R15 1.83535 0.00096 0.00018 -0.00039 -0.00020 1.83514 R16 1.83281 0.00111 0.00016 -0.00040 -0.00024 1.83258 R17 1.91417 0.00038 0.00003 -0.00011 -0.00008 1.91408 R18 1.91603 0.00079 0.00087 0.00053 0.00140 1.91743 R19 2.07234 0.00014 0.00001 0.00044 0.00045 2.07279 R20 2.05504 0.00045 0.00015 0.00007 0.00021 2.05526 R21 2.07439 -0.00039 0.00016 -0.00019 -0.00003 2.07436 R22 1.84459 0.00110 0.00028 -0.00025 0.00003 1.84462 A1 2.07233 -0.00092 -0.00020 0.00255 0.00236 2.07469 A2 1.99592 -0.00054 0.00256 0.00143 0.00400 1.99992 A3 1.95745 0.00045 -0.00134 -0.00458 -0.00592 1.95154 A4 1.82179 0.00308 -0.00178 -0.00609 -0.00787 1.81392 A5 1.83514 -0.00055 0.00171 0.00243 0.00415 1.83929 A6 1.74557 -0.00154 -0.00114 0.00468 0.00354 1.74911 A7 2.20811 0.00815 -0.00172 0.00067 -0.00105 2.20706 A8 2.07520 -0.00453 0.00091 -0.00056 0.00035 2.07555 A9 2.18943 0.00394 0.00017 -0.00050 -0.00032 2.18910 A10 2.01551 0.00059 -0.00115 0.00109 -0.00006 2.01545 A11 2.11543 0.00293 0.00058 0.00272 0.00311 2.11854 A12 2.11154 -0.00106 0.00149 0.00151 0.00280 2.11433 A13 2.05382 -0.00184 -0.00161 -0.00231 -0.00413 2.04969 A14 1.95606 -0.00023 -0.00442 -0.00698 -0.01142 1.94464 A15 1.91962 -0.00025 -0.00184 0.00269 0.00083 1.92045 A16 1.89971 -0.00022 0.00150 -0.00279 -0.00127 1.89844 A17 1.87932 0.00079 -0.00097 0.00211 0.00110 1.88042 A18 1.90963 -0.00032 0.00275 0.00313 0.00586 1.91549 A19 1.89871 0.00024 0.00322 0.00215 0.00536 1.90407 A20 2.18148 -0.00154 -0.00185 -0.00113 -0.00299 2.17849 A21 1.95680 0.00101 0.00124 0.00135 0.00257 1.95938 A22 2.14426 0.00051 0.00043 -0.00035 0.00007 2.14433 A23 1.92545 0.00041 0.00071 0.00108 0.00179 1.92724 A24 1.89561 0.00068 -0.00121 -0.00448 -0.00569 1.88992 A25 2.01508 -0.00019 -0.00683 0.00216 -0.00514 2.00994 A26 2.09190 -0.00014 -0.00763 0.00062 -0.00748 2.08442 A27 2.04354 0.00012 -0.00554 0.00509 -0.00101 2.04253 A28 1.93278 0.00013 0.00040 0.00023 0.00063 1.93341 A29 1.88944 -0.00018 -0.00111 -0.00019 -0.00130 1.88814 A30 1.92230 0.00007 -0.00009 -0.00002 -0.00010 1.92220 A31 1.91771 -0.00006 0.00093 -0.00032 0.00061 1.91832 A32 1.89737 -0.00007 -0.00036 -0.00120 -0.00156 1.89581 A33 1.90411 0.00011 0.00023 0.00154 0.00177 1.90588 A34 1.86486 0.00007 -0.00054 -0.00010 -0.00065 1.86422 D1 1.49028 0.00011 -0.00641 -0.00906 -0.01547 1.47481 D2 -0.75713 -0.00123 -0.00816 -0.00745 -0.01562 -0.77275 D3 -2.58615 -0.00044 -0.00687 -0.01125 -0.01811 -2.60427 D4 0.92035 -0.00114 0.01332 -0.00175 0.01158 0.93193 D5 -3.07002 -0.00021 0.01347 -0.00236 0.01112 -3.05890 D6 -1.17437 -0.00047 0.01444 0.00012 0.01455 -1.15982 D7 0.52884 -0.00046 0.00250 -0.06671 -0.06421 0.46463 D8 -1.74689 0.00083 0.00239 -0.06865 -0.06625 -1.81314 D9 2.65128 -0.00179 0.00422 -0.06439 -0.06017 2.59111 D10 -2.82479 -0.00034 0.00357 -0.00178 0.00180 -2.82299 D11 0.40466 -0.00033 0.00462 -0.00228 0.00235 0.40701 D12 -2.91656 -0.00025 0.00312 0.00226 0.00545 -2.91111 D13 0.30108 -0.00073 -0.00362 -0.02800 -0.03169 0.26940 D14 0.14576 -0.00006 0.00223 0.00264 0.00493 0.15070 D15 -2.91978 -0.00053 -0.00452 -0.02762 -0.03220 -2.95198 D16 -0.02314 -0.00045 -0.01643 0.01741 0.00112 -0.02203 D17 -2.61896 -0.00012 0.02530 0.00102 0.02619 -2.59276 D18 -3.07954 -0.00020 -0.01550 0.01700 0.00163 -3.07791 D19 0.60784 0.00013 0.02623 0.00061 0.02671 0.63455 D20 -1.42682 -0.00131 -0.00566 -0.01047 -0.01611 -1.44293 D21 0.66315 -0.00063 -0.01104 -0.01054 -0.02155 0.64160 D22 2.74174 -0.00061 -0.00729 -0.00801 -0.01529 2.72645 D23 1.64116 -0.00082 0.00102 0.01898 0.01998 1.66114 D24 -2.55206 -0.00015 -0.00437 0.01891 0.01454 -2.53752 D25 -0.47347 -0.00013 -0.00062 0.02144 0.02079 -0.45267 D26 2.01907 0.00037 0.01461 0.01562 0.03021 2.04927 D27 -0.08429 0.00048 0.01392 0.01600 0.02990 -0.05439 D28 -2.16481 0.00041 0.01436 0.01426 0.02859 -2.13622 D29 -1.04908 -0.00029 0.00799 -0.01382 -0.00580 -1.05489 D30 3.13074 -0.00018 0.00731 -0.01344 -0.00611 3.12463 D31 1.05022 -0.00025 0.00774 -0.01518 -0.00741 1.04281 D32 1.51950 -0.00029 -0.01999 -0.01894 -0.03890 1.48060 D33 -1.58439 0.00024 -0.01453 -0.01525 -0.02976 -1.61416 D34 -0.59388 -0.00037 -0.01429 -0.01938 -0.03367 -0.62755 D35 2.58541 0.00017 -0.00883 -0.01570 -0.02453 2.56088 D36 -2.65479 -0.00093 -0.01909 -0.02487 -0.04397 -2.69876 D37 0.52450 -0.00040 -0.01363 -0.02118 -0.03484 0.48966 D38 3.10021 -0.00085 -0.00541 -0.00894 -0.01436 3.08585 D39 -0.00462 -0.00028 -0.00004 -0.00532 -0.00535 -0.00997 Item Value Threshold Converged? Maximum Force 0.008152 0.002500 NO RMS Force 0.001436 0.001667 YES Maximum Displacement 0.109138 0.010000 NO RMS Displacement 0.028208 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.484767 0.000000 3 N 2.686070 1.633500 0.000000 4 C 3.506852 2.627089 1.304329 0.000000 5 N 4.606188 3.856294 2.314007 1.382004 0.000000 6 C 5.837439 5.095055 3.640932 2.470722 1.451136 7 C 6.104374 5.682898 4.445115 3.229818 2.461299 8 O 6.003782 5.693233 4.728927 3.497325 3.184323 9 O 2.640233 1.651138 2.587113 3.022414 4.397197 10 O 2.574251 1.622337 2.589655 3.798186 4.873360 11 N 3.926614 3.113659 2.376147 1.369127 2.326421 12 C 4.924239 4.332962 2.787294 2.473782 1.457944 13 O 6.846307 6.572931 5.274683 4.202630 3.186239 14 H 6.088281 5.184599 3.852128 2.642793 2.094857 15 H 6.671775 5.897421 4.338156 3.326105 2.079070 16 H 2.825994 2.188229 3.449300 3.971706 5.350074 17 H 2.573076 2.135322 3.097364 4.376300 5.345042 18 H 3.560701 2.736382 2.560093 2.019816 3.226815 19 H 4.558306 3.974211 3.224478 2.066199 2.573665 20 H 5.338244 5.013265 3.591841 3.182840 2.112642 21 H 4.210181 3.675149 2.290261 2.517214 2.073174 22 H 5.831345 5.078847 3.486076 3.205106 2.105306 23 H 7.148892 7.037833 5.881263 4.813345 3.963777 6 7 8 9 10 6 C 0.000000 7 C 1.527484 0.000000 8 O 2.433747 1.213649 0.000000 9 O 5.315246 5.874305 5.644296 0.000000 10 O 6.172400 7.001044 7.143078 2.511669 0.000000 11 N 2.732977 3.168308 2.991026 2.792480 4.422730 12 C 2.486203 3.348869 4.270877 5.283329 5.095956 13 O 2.395096 1.354719 2.256646 6.994916 7.850120 14 H 1.093400 2.132255 2.630268 5.074783 6.213801 15 H 1.093400 2.158115 3.257657 6.231160 6.820921 16 H 6.268690 6.758741 6.443424 0.971117 2.721140 17 H 6.722146 7.488994 7.673909 3.311306 0.969759 18 H 3.739999 4.122035 3.779861 1.973616 4.029247 19 H 2.525114 2.506849 2.066480 3.649983 5.376963 20 H 2.781375 3.176571 4.146557 6.017722 5.910972 21 H 3.386542 4.207684 4.974682 4.872632 4.274600 22 H 2.766915 3.877974 4.920936 5.952366 5.610231 23 H 3.227802 1.884949 2.297169 7.418516 8.413425 11 12 13 14 15 11 N 0.000000 12 C 3.679583 0.000000 13 O 4.403104 3.536610 0.000000 14 H 2.480026 3.339914 3.236511 0.000000 15 H 3.771272 2.541949 2.482512 1.781362 0.000000 16 H 3.684708 6.190847 7.877464 6.010916 7.197636 17 H 5.127916 5.345273 8.220435 6.889285 7.324371 18 H 1.012889 4.481075 5.358183 3.400698 4.764433 19 H 1.014659 3.963876 3.799953 2.295047 3.614658 20 H 4.249079 1.096873 2.973918 3.811416 2.749060 21 H 3.866450 1.087595 4.466547 4.114657 3.579667 22 H 4.356205 1.097705 3.977704 3.513907 2.420391 23 H 4.862210 4.349757 0.976128 3.962667 3.432198 16 17 18 19 20 16 H 0.000000 17 H 3.420621 0.000000 18 H 2.783660 4.790789 0.000000 19 H 4.468320 6.033542 1.729030 0.000000 20 H 6.898960 6.067071 5.091831 4.315957 0.000000 21 H 5.709526 4.400831 4.479178 4.343181 1.788450 22 H 6.875643 5.885638 5.173721 4.665816 1.782428 23 H 8.248550 8.758844 5.746972 4.132526 3.696872 21 22 23 21 H 0.000000 22 H 1.781297 0.000000 23 H 5.194528 4.887120 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.687382 -0.215830 1.722393 2 15 0 -2.459520 -0.027184 0.267392 3 7 0 -1.068419 0.670377 -0.229163 4 6 0 0.074155 0.070885 -0.419970 5 7 0 1.227746 0.830450 -0.467138 6 6 0 2.478293 0.276059 -0.951470 7 6 0 3.201635 -0.507725 0.141995 8 8 0 2.989309 -1.670597 0.416930 9 8 0 -2.551458 -1.411696 -0.627556 10 8 0 -3.645387 0.839789 -0.421124 11 7 0 0.236595 -1.263489 -0.679912 12 6 0 1.244521 2.206712 0.013719 13 8 0 4.083302 0.260234 0.826221 14 1 0 2.287548 -0.409198 -1.781869 15 1 0 3.113692 1.094136 -1.301531 16 1 0 -3.391250 -1.869196 -0.458706 17 1 0 -4.035930 1.413099 0.256539 18 1 0 -0.618900 -1.805359 -0.701111 19 1 0 1.073907 -1.736203 -0.355905 20 1 0 1.933308 2.314630 0.860510 21 1 0 0.235336 2.471131 0.321112 22 1 0 1.566493 2.883331 -0.788452 23 1 0 4.458455 -0.300772 1.531458 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5354558 0.3464765 0.3205396 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1000.2748954026 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.26265254 A.U. after 11 cycles Convg = 0.8635D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008961029 RMS 0.001628444 Step number 54 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.29D+00 RLast= 1.73D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00150 0.00225 0.00304 0.00490 0.00547 Eigenvalues --- 0.01030 0.01226 0.02721 0.03195 0.03416 Eigenvalues --- 0.03750 0.04013 0.04967 0.05558 0.06701 Eigenvalues --- 0.07179 0.07786 0.08053 0.10162 0.13112 Eigenvalues --- 0.14539 0.14978 0.15607 0.15863 0.16033 Eigenvalues --- 0.16047 0.16123 0.16462 0.16665 0.16785 Eigenvalues --- 0.17675 0.19148 0.21413 0.23052 0.23446 Eigenvalues --- 0.25261 0.25328 0.27542 0.28944 0.34179 Eigenvalues --- 0.34507 0.34734 0.34886 0.35120 0.37477 Eigenvalues --- 0.40901 0.43195 0.44466 0.50920 0.54035 Eigenvalues --- 0.57584 0.61411 0.62598 0.64604 0.71305 Eigenvalues --- 0.75446 0.76743 0.77878 0.83570 0.92301 Eigenvalues --- 0.95506 1.02839 3.503411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.960 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.36621 -0.36621 Cosine: 0.960 > 0.500 Length: 1.041 GDIIS step was calculated using 2 of the last 54 vectors. Iteration 1 RMS(Cart)= 0.01258827 RMS(Int)= 0.00017699 Iteration 2 RMS(Cart)= 0.00018549 RMS(Int)= 0.00005828 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005828 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80580 0.00236 0.00023 0.00073 0.00096 2.80676 R2 3.08687 0.00108 -0.00078 -0.00187 -0.00265 3.08421 R3 3.12020 -0.00146 0.00141 -0.00015 0.00126 3.12146 R4 3.06577 0.00396 -0.00180 0.00082 -0.00098 3.06479 R5 2.46483 0.00293 -0.00061 -0.00056 -0.00117 2.46366 R6 2.61161 -0.00063 -0.00053 -0.00038 -0.00091 2.61070 R7 2.58728 0.00051 0.00140 0.00089 0.00229 2.58957 R8 2.74225 0.00249 0.00105 0.00245 0.00350 2.74574 R9 2.75511 0.00041 -0.00024 0.00041 0.00017 2.75529 R10 2.88653 0.00045 -0.00102 -0.00043 -0.00145 2.88508 R11 2.06623 -0.00000 -0.00026 -0.00051 -0.00077 2.06546 R12 2.06623 -0.00043 -0.00032 -0.00029 -0.00061 2.06562 R13 2.29346 0.00142 0.00007 0.00037 0.00045 2.29391 R14 2.56005 -0.00517 0.00137 -0.00152 -0.00015 2.55990 R15 1.83514 0.00107 -0.00007 0.00044 0.00036 1.83551 R16 1.83258 0.00126 -0.00009 0.00062 0.00054 1.83311 R17 1.91408 0.00049 -0.00003 0.00030 0.00027 1.91435 R18 1.91743 0.00044 0.00051 0.00009 0.00060 1.91803 R19 2.07279 -0.00004 0.00016 -0.00015 0.00002 2.07281 R20 2.05526 0.00039 0.00008 0.00014 0.00022 2.05548 R21 2.07436 -0.00031 -0.00001 0.00001 -0.00000 2.07436 R22 1.84462 0.00105 0.00001 0.00044 0.00045 1.84507 A1 2.07469 -0.00097 0.00086 -0.00256 -0.00169 2.07300 A2 1.99992 -0.00127 0.00146 0.00043 0.00189 2.00181 A3 1.95154 0.00098 -0.00217 -0.00032 -0.00249 1.94905 A4 1.81392 0.00424 -0.00288 0.00230 -0.00058 1.81334 A5 1.83929 -0.00149 0.00152 0.00083 0.00235 1.84164 A6 1.74911 -0.00152 0.00130 -0.00018 0.00112 1.75023 A7 2.20706 0.00896 -0.00039 0.00842 0.00804 2.21510 A8 2.07555 -0.00438 0.00013 0.00019 0.00031 2.07586 A9 2.18910 0.00494 -0.00012 0.00106 0.00094 2.19005 A10 2.01545 -0.00055 -0.00002 -0.00117 -0.00119 2.01426 A11 2.11854 0.00215 0.00114 0.00202 0.00303 2.12157 A12 2.11433 -0.00129 0.00102 0.00045 0.00135 2.11569 A13 2.04969 -0.00085 -0.00151 -0.00228 -0.00392 2.04578 A14 1.94464 0.00092 -0.00418 -0.00006 -0.00425 1.94039 A15 1.92045 -0.00060 0.00030 0.00035 0.00065 1.92110 A16 1.89844 -0.00028 -0.00047 0.00075 0.00029 1.89873 A17 1.88042 0.00061 0.00040 -0.00077 -0.00038 1.88003 A18 1.91549 -0.00083 0.00215 0.00029 0.00242 1.91792 A19 1.90407 0.00017 0.00196 -0.00058 0.00138 1.90545 A20 2.17849 -0.00081 -0.00110 -0.00280 -0.00390 2.17459 A21 1.95938 0.00053 0.00094 0.00166 0.00260 1.96198 A22 2.14433 0.00027 0.00003 0.00113 0.00115 2.14548 A23 1.92724 0.00036 0.00066 -0.00032 0.00033 1.92757 A24 1.88992 0.00098 -0.00208 0.00009 -0.00199 1.88793 A25 2.00994 0.00011 -0.00188 -0.00475 -0.00690 2.00304 A26 2.08442 -0.00033 -0.00274 -0.00680 -0.00980 2.07463 A27 2.04253 0.00006 -0.00037 -0.00310 -0.00379 2.03874 A28 1.93341 -0.00022 0.00023 -0.00091 -0.00068 1.93273 A29 1.88814 0.00018 -0.00048 0.00029 -0.00018 1.88796 A30 1.92220 0.00020 -0.00004 0.00023 0.00020 1.92239 A31 1.91832 -0.00012 0.00022 -0.00046 -0.00024 1.91808 A32 1.89581 0.00009 -0.00057 0.00048 -0.00010 1.89572 A33 1.90588 -0.00014 0.00065 0.00038 0.00103 1.90691 A34 1.86422 -0.00002 -0.00024 -0.00110 -0.00133 1.86288 D1 1.47481 0.00012 -0.00567 0.02106 0.01539 1.49020 D2 -0.77275 -0.00125 -0.00572 0.02033 0.01460 -0.75815 D3 -2.60427 -0.00059 -0.00663 0.01944 0.01282 -2.59145 D4 0.93193 -0.00115 0.00424 0.00161 0.00586 0.93779 D5 -3.05890 0.00015 0.00407 0.00046 0.00453 -3.05437 D6 -1.15982 -0.00076 0.00533 0.00191 0.00724 -1.15258 D7 0.46463 -0.00031 -0.02351 -0.01535 -0.03886 0.42577 D8 -1.81314 0.00137 -0.02426 -0.01247 -0.03672 -1.84986 D9 2.59111 -0.00223 -0.02204 -0.01510 -0.03714 2.55397 D10 -2.82299 -0.00028 0.00066 -0.00894 -0.00828 -2.83127 D11 0.40701 -0.00033 0.00086 -0.01008 -0.00922 0.39779 D12 -2.91111 -0.00016 0.00199 -0.00702 -0.00498 -2.91609 D13 0.26940 -0.00057 -0.01160 -0.01281 -0.02446 0.24494 D14 0.15070 0.00019 0.00181 -0.00588 -0.00403 0.14667 D15 -2.95198 -0.00022 -0.01179 -0.01168 -0.02351 -2.97549 D16 -0.02203 -0.00048 0.00041 -0.01946 -0.01897 -0.04100 D17 -2.59276 -0.00023 0.00959 0.00732 0.01683 -2.57593 D18 -3.07791 -0.00035 0.00060 -0.02063 -0.01995 -3.09785 D19 0.63455 -0.00010 0.00978 0.00616 0.01586 0.65040 D20 -1.44293 -0.00130 -0.00590 -0.00277 -0.00866 -1.45158 D21 0.64160 -0.00035 -0.00789 -0.00355 -0.01143 0.63018 D22 2.72645 -0.00066 -0.00560 -0.00358 -0.00918 2.71727 D23 1.66114 -0.00092 0.00732 0.00287 0.01018 1.67132 D24 -2.53752 0.00004 0.00532 0.00210 0.00741 -2.53011 D25 -0.45267 -0.00028 0.00761 0.00206 0.00966 -0.44301 D26 2.04927 0.00025 0.01106 0.01253 0.02358 2.07285 D27 -0.05439 0.00041 0.01095 0.01347 0.02440 -0.03000 D28 -2.13622 0.00035 0.01047 0.01269 0.02315 -2.11307 D29 -1.05489 -0.00021 -0.00213 0.00687 0.00477 -1.05012 D30 3.12463 -0.00004 -0.00224 0.00780 0.00559 3.13022 D31 1.04281 -0.00011 -0.00272 0.00703 0.00434 1.04714 D32 1.48060 -0.00009 -0.01425 0.02400 0.00976 1.49037 D33 -1.61416 0.00006 -0.01090 0.02400 0.01310 -1.60106 D34 -0.62755 -0.00030 -0.01233 0.02411 0.01178 -0.61577 D35 2.56088 -0.00016 -0.00898 0.02410 0.01512 2.57600 D36 -2.69876 -0.00040 -0.01610 0.02509 0.00899 -2.68978 D37 0.48966 -0.00025 -0.01276 0.02509 0.01232 0.50198 D38 3.08585 -0.00041 -0.00526 -0.00244 -0.00771 3.07815 D39 -0.00997 -0.00024 -0.00196 -0.00232 -0.00428 -0.01424 Item Value Threshold Converged? Maximum Force 0.008961 0.002500 NO RMS Force 0.001628 0.001667 YES Maximum Displacement 0.035932 0.010000 NO RMS Displacement 0.012548 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.485276 0.000000 3 N 2.683935 1.632096 0.000000 4 C 3.515737 2.630486 1.303710 0.000000 5 N 4.614350 3.858268 2.313274 1.381521 0.000000 6 C 5.851712 5.101646 3.643696 2.474031 1.452986 7 C 6.122184 5.692010 4.444606 3.233144 2.458597 8 O 6.029638 5.709188 4.732170 3.503192 3.182546 9 O 2.642822 1.651803 2.585949 3.022743 4.396865 10 O 2.572062 1.621819 2.590441 3.797724 4.870476 11 N 3.943699 3.121820 2.377263 1.370340 2.326161 12 C 4.936917 4.334970 2.785386 2.474387 1.458036 13 O 6.851228 6.570375 5.263284 4.198370 3.178319 14 H 6.100059 5.190577 3.856729 2.644814 2.096620 15 H 6.683078 5.899907 4.338476 3.326892 2.080643 16 H 2.831349 2.189198 3.448214 3.973768 5.351282 17 H 2.559758 2.133656 3.113722 4.390942 5.363135 18 H 3.562966 2.736478 2.555671 2.016711 3.224438 19 H 4.568768 3.976900 3.218606 2.061792 2.568975 20 H 5.367027 5.027632 3.596123 3.190767 2.112248 21 H 4.217280 3.675757 2.288728 2.517909 2.073209 22 H 5.834637 5.069225 3.477221 3.198142 2.105525 23 H 7.149511 7.031643 5.865208 4.805803 3.953189 6 7 8 9 10 6 C 0.000000 7 C 1.526717 0.000000 8 O 2.430807 1.213886 0.000000 9 O 5.320135 5.884917 5.661427 0.000000 10 O 6.172573 7.004023 7.154008 2.512959 0.000000 11 N 2.735930 3.179333 3.005289 2.795876 4.425382 12 C 2.484895 3.348762 4.274928 5.281864 5.088233 13 O 2.396458 1.354641 2.257485 6.996624 7.840810 14 H 1.092993 2.131003 2.622795 5.078499 6.215346 15 H 1.093077 2.158964 3.255728 6.231535 6.815038 16 H 6.275573 6.774190 6.467170 0.971310 2.719515 17 H 6.741648 7.506787 7.694986 3.302864 0.970042 18 H 3.744729 4.130456 3.791762 1.975744 4.030319 19 H 2.527631 2.517501 2.080178 3.652317 5.376407 20 H 2.776291 3.176018 4.155164 6.029096 5.913441 21 H 3.386508 4.204425 4.976303 4.871142 4.268567 22 H 2.766358 3.881889 4.924980 5.936978 5.587901 23 H 3.227901 1.884158 2.297193 7.417926 8.401414 11 12 13 14 15 11 N 0.000000 12 C 3.682120 0.000000 13 O 4.409537 3.529762 0.000000 14 H 2.476348 3.337580 3.240141 0.000000 15 H 3.771270 2.537240 2.490092 1.781641 0.000000 16 H 3.691233 6.191007 7.884042 6.015562 7.199241 17 H 5.138928 5.365887 8.227408 6.907379 7.341836 18 H 1.013032 4.479219 5.359664 3.405006 4.766834 19 H 1.014979 3.963812 3.806535 2.292518 3.616757 20 H 4.262363 1.096882 2.961432 3.806215 2.735593 21 H 3.869293 1.087712 4.452246 4.115555 3.577264 22 H 4.348149 1.097705 3.983957 3.508963 2.419419 23 H 4.867176 4.342690 0.976367 3.964549 3.439418 16 17 18 19 20 16 H 0.000000 17 H 3.401418 0.000000 18 H 2.788574 4.791201 0.000000 19 H 4.475395 6.039685 1.727418 0.000000 20 H 6.914305 6.096654 5.099924 4.325407 0.000000 21 H 5.708995 4.423636 4.476043 4.340565 1.788403 22 H 6.860060 5.896164 5.162904 4.660331 1.782374 23 H 8.253939 8.760129 5.745325 4.137300 3.687805 21 22 23 21 H 0.000000 22 H 1.782041 0.000000 23 H 5.177648 4.893589 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.699793 -0.210236 1.722912 2 15 0 -2.462309 -0.025847 0.268386 3 7 0 -1.065072 0.663007 -0.218387 4 6 0 0.075488 0.063862 -0.417905 5 7 0 1.229511 0.821888 -0.465129 6 6 0 2.482205 0.270286 -0.952630 7 6 0 3.208273 -0.503614 0.144991 8 8 0 3.003398 -1.668576 0.417771 9 8 0 -2.554821 -1.410835 -0.626993 10 8 0 -3.640738 0.846367 -0.425044 11 7 0 0.236880 -1.270170 -0.686498 12 6 0 1.244644 2.204933 -0.003798 13 8 0 4.076646 0.272840 0.836438 14 1 0 2.291790 -0.421523 -1.777115 15 1 0 3.112324 1.089151 -1.309321 16 1 0 -3.399983 -1.862139 -0.467404 17 1 0 -4.053337 1.395787 0.259706 18 1 0 -0.620680 -1.809448 -0.688424 19 1 0 1.072254 -1.739778 -0.352133 20 1 0 1.944399 2.327976 0.831878 21 1 0 0.238185 2.467424 0.314411 22 1 0 1.552065 2.872175 -0.819418 23 1 0 4.447182 -0.284276 1.547505 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5346130 0.3457667 0.3200815 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 999.8783430834 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.26275557 A.U. after 11 cycles Convg = 0.6196D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007950833 RMS 0.001514596 Step number 55 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.43D+00 RLast= 1.06D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00154 0.00200 0.00307 0.00439 0.00729 Eigenvalues --- 0.01017 0.01193 0.02780 0.03165 0.03407 Eigenvalues --- 0.03861 0.04025 0.04933 0.05585 0.06701 Eigenvalues --- 0.07119 0.07790 0.08050 0.10086 0.13095 Eigenvalues --- 0.14514 0.15004 0.15604 0.15843 0.16032 Eigenvalues --- 0.16046 0.16423 0.16552 0.16655 0.17028 Eigenvalues --- 0.17997 0.19587 0.21504 0.22738 0.23461 Eigenvalues --- 0.25098 0.25705 0.27676 0.29429 0.34196 Eigenvalues --- 0.34532 0.34769 0.34883 0.35121 0.37412 Eigenvalues --- 0.40967 0.43251 0.44366 0.50951 0.53931 Eigenvalues --- 0.55976 0.61225 0.62230 0.63381 0.70618 Eigenvalues --- 0.75440 0.76730 0.77876 0.83525 0.92995 Eigenvalues --- 0.95287 1.02621 2.601571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.900 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.76830 -0.76830 Cosine: 0.900 > 0.500 Length: 1.112 GDIIS step was calculated using 2 of the last 55 vectors. Iteration 1 RMS(Cart)= 0.01904947 RMS(Int)= 0.00039846 Iteration 2 RMS(Cart)= 0.00043149 RMS(Int)= 0.00005982 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00005982 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80676 0.00184 0.00074 0.00026 0.00100 2.80776 R2 3.08421 0.00132 -0.00204 -0.00073 -0.00277 3.08144 R3 3.12146 -0.00178 0.00097 0.00186 0.00282 3.12428 R4 3.06479 0.00425 -0.00075 -0.00101 -0.00177 3.06303 R5 2.46366 0.00282 -0.00090 -0.00079 -0.00169 2.46196 R6 2.61070 -0.00096 -0.00070 0.00056 -0.00014 2.61055 R7 2.58957 0.00089 0.00176 -0.00074 0.00102 2.59059 R8 2.74574 0.00138 0.00269 0.00072 0.00340 2.74915 R9 2.75529 0.00042 0.00013 -0.00033 -0.00020 2.75509 R10 2.88508 0.00057 -0.00111 -0.00151 -0.00263 2.88245 R11 2.06546 0.00019 -0.00059 0.00029 -0.00030 2.06515 R12 2.06562 -0.00024 -0.00047 -0.00026 -0.00073 2.06488 R13 2.29391 0.00110 0.00034 0.00056 0.00090 2.29482 R14 2.55990 -0.00524 -0.00011 -0.00018 -0.00030 2.55960 R15 1.83551 0.00086 0.00028 -0.00002 0.00026 1.83576 R16 1.83311 0.00100 0.00041 -0.00010 0.00031 1.83342 R17 1.91435 0.00057 0.00021 -0.00027 -0.00006 1.91430 R18 1.91803 0.00038 0.00046 0.00001 0.00048 1.91851 R19 2.07281 -0.00014 0.00001 -0.00004 -0.00003 2.07278 R20 2.05548 0.00033 0.00017 0.00026 0.00043 2.05591 R21 2.07436 -0.00026 -0.00000 0.00013 0.00013 2.07449 R22 1.84507 0.00084 0.00035 0.00013 0.00047 1.84554 A1 2.07300 -0.00061 -0.00130 0.00089 -0.00041 2.07259 A2 2.00181 -0.00157 0.00146 0.00034 0.00180 2.00361 A3 1.94905 0.00108 -0.00191 -0.00191 -0.00382 1.94523 A4 1.81334 0.00397 -0.00045 -0.00126 -0.00171 1.81163 A5 1.84164 -0.00185 0.00181 0.00026 0.00207 1.84370 A6 1.75023 -0.00106 0.00086 0.00189 0.00275 1.75297 A7 2.21510 0.00795 0.00618 0.00322 0.00939 2.22449 A8 2.07586 -0.00410 0.00024 -0.00325 -0.00302 2.07284 A9 2.19005 0.00491 0.00073 0.00228 0.00299 2.19304 A10 2.01426 -0.00080 -0.00091 0.00152 0.00059 2.01486 A11 2.12157 0.00079 0.00233 0.00158 0.00366 2.12523 A12 2.11569 -0.00105 0.00104 -0.00041 0.00038 2.11607 A13 2.04578 0.00027 -0.00301 -0.00079 -0.00405 2.04173 A14 1.94039 0.00074 -0.00327 -0.00491 -0.00818 1.93221 A15 1.92110 -0.00063 0.00050 0.00147 0.00196 1.92306 A16 1.89873 -0.00023 0.00022 -0.00161 -0.00138 1.89735 A17 1.88003 0.00065 -0.00030 0.00152 0.00122 1.88125 A18 1.91792 -0.00067 0.00186 0.00275 0.00460 1.92252 A19 1.90545 0.00012 0.00106 0.00091 0.00196 1.90741 A20 2.17459 -0.00020 -0.00300 -0.00177 -0.00477 2.16982 A21 1.96198 0.00014 0.00200 0.00206 0.00405 1.96603 A22 2.14548 0.00005 0.00088 -0.00036 0.00052 2.14600 A23 1.92757 0.00037 0.00026 0.00012 0.00037 1.92794 A24 1.88793 0.00094 -0.00153 -0.00215 -0.00369 1.88424 A25 2.00304 0.00052 -0.00530 0.00420 -0.00128 2.00176 A26 2.07463 0.00015 -0.00753 0.00428 -0.00342 2.07121 A27 2.03874 -0.00039 -0.00291 0.00529 0.00217 2.04091 A28 1.93273 -0.00037 -0.00052 -0.00119 -0.00171 1.93102 A29 1.88796 0.00033 -0.00014 0.00065 0.00051 1.88847 A30 1.92239 0.00026 0.00015 0.00183 0.00198 1.92437 A31 1.91808 -0.00010 -0.00018 -0.00020 -0.00039 1.91769 A32 1.89572 0.00014 -0.00007 -0.00049 -0.00057 1.89515 A33 1.90691 -0.00026 0.00079 -0.00058 0.00020 1.90711 A34 1.86288 0.00016 -0.00103 0.00058 -0.00044 1.86244 D1 1.49020 0.00011 0.01182 0.01179 0.02361 1.51381 D2 -0.75815 -0.00086 0.01122 0.01178 0.02300 -0.73515 D3 -2.59145 -0.00051 0.00985 0.01008 0.01993 -2.57152 D4 0.93779 -0.00107 0.00450 -0.01261 -0.00810 0.92968 D5 -3.05437 0.00027 0.00348 -0.01222 -0.00874 -3.06311 D6 -1.15258 -0.00095 0.00556 -0.01168 -0.00612 -1.15870 D7 0.42577 -0.00012 -0.02986 -0.03123 -0.06109 0.36468 D8 -1.84986 0.00130 -0.02822 -0.03123 -0.05945 -1.90931 D9 2.55397 -0.00208 -0.02854 -0.03061 -0.05915 2.49481 D10 -2.83127 -0.00005 -0.00636 -0.00398 -0.01034 -2.84161 D11 0.39779 -0.00010 -0.00709 -0.01195 -0.01903 0.37876 D12 -2.91609 -0.00009 -0.00382 0.01102 0.00727 -2.90883 D13 0.24494 -0.00041 -0.01879 -0.01325 -0.03210 0.21284 D14 0.14667 0.00026 -0.00310 0.01827 0.01523 0.16190 D15 -2.97549 -0.00005 -0.01806 -0.00600 -0.02414 -2.99963 D16 -0.04100 -0.00013 -0.01458 0.01857 0.00406 -0.03694 D17 -2.57593 -0.00045 0.01293 -0.00556 0.00733 -2.56860 D18 -3.09785 -0.00002 -0.01533 0.01106 -0.00422 -3.10207 D19 0.65040 -0.00034 0.01218 -0.01306 -0.00094 0.64946 D20 -1.45158 -0.00110 -0.00665 -0.01098 -0.01762 -1.46920 D21 0.63018 -0.00022 -0.00878 -0.01126 -0.02003 0.61015 D22 2.71727 -0.00059 -0.00705 -0.01025 -0.01731 2.69997 D23 1.67132 -0.00081 0.00782 0.01236 0.02019 1.69151 D24 -2.53011 0.00007 0.00570 0.01209 0.01778 -2.51232 D25 -0.44301 -0.00030 0.00742 0.01309 0.02051 -0.42250 D26 2.07285 0.00019 0.01811 0.02604 0.04411 2.11695 D27 -0.03000 0.00032 0.01874 0.02660 0.04529 0.01529 D28 -2.11307 0.00029 0.01778 0.02585 0.04358 -2.06949 D29 -1.05012 -0.00013 0.00366 0.00276 0.00647 -1.04366 D30 3.13022 0.00001 0.00429 0.00331 0.00765 3.13787 D31 1.04714 -0.00002 0.00333 0.00256 0.00594 1.05308 D32 1.49037 -0.00018 0.00750 -0.03161 -0.02409 1.46627 D33 -1.60106 -0.00009 0.01006 -0.03017 -0.02010 -1.62116 D34 -0.61577 -0.00027 0.00905 -0.03143 -0.02238 -0.63814 D35 2.57600 -0.00018 0.01161 -0.02999 -0.01838 2.55762 D36 -2.68978 -0.00042 0.00690 -0.03498 -0.02808 -2.71786 D37 0.50198 -0.00034 0.00947 -0.03354 -0.02409 0.47790 D38 3.07815 -0.00026 -0.00592 -0.00632 -0.01225 3.06590 D39 -0.01424 -0.00017 -0.00329 -0.00486 -0.00814 -0.02238 Item Value Threshold Converged? Maximum Force 0.007951 0.002500 NO RMS Force 0.001515 0.001667 YES Maximum Displacement 0.063955 0.010000 NO RMS Displacement 0.018969 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.485804 0.000000 3 N 2.682778 1.630629 0.000000 4 C 3.529503 2.634403 1.302815 0.000000 5 N 4.625727 3.859298 2.310386 1.381446 0.000000 6 C 5.876024 5.109358 3.644120 2.478078 1.454787 7 C 6.159545 5.708698 4.445025 3.237501 2.452004 8 O 6.050752 5.711374 4.715796 3.490270 3.161557 9 O 2.646058 1.653295 2.584249 3.020092 4.394043 10 O 2.568372 1.620885 2.590560 3.795059 4.863448 11 N 3.965835 3.131539 2.378785 1.370880 2.326990 12 C 4.948922 4.331942 2.778099 2.474495 1.457931 13 O 6.908377 6.602837 5.278147 4.216075 3.185232 14 H 6.121139 5.196432 3.857960 2.646879 2.099463 15 H 6.698440 5.897936 4.331794 3.326015 2.080919 16 H 2.832522 2.190907 3.447156 3.971785 5.349021 17 H 2.539299 2.130341 3.138091 4.411820 5.388664 18 H 3.583076 2.747012 2.557418 2.016367 3.224607 19 H 4.595052 3.987669 3.217033 2.060462 2.566968 20 H 5.410693 5.049028 3.603792 3.204226 2.110932 21 H 4.215752 3.669695 2.283364 2.518630 2.073661 22 H 5.826352 5.042291 3.452997 3.185091 2.106894 23 H 7.200649 7.057803 5.870683 4.815036 3.950553 6 7 8 9 10 6 C 0.000000 7 C 1.525327 0.000000 8 O 2.426952 1.214364 0.000000 9 O 5.323480 5.897738 5.663200 0.000000 10 O 6.166166 7.007979 7.147201 2.516278 0.000000 11 N 2.743585 3.191280 3.003103 2.797433 4.427506 12 C 2.483266 3.350005 4.263969 5.274832 5.071289 13 O 2.398374 1.354483 2.258075 7.021110 7.859679 14 H 1.092832 2.130579 2.623645 5.080011 6.207300 15 H 1.092689 2.160792 3.259391 6.226877 6.795437 16 H 6.279767 6.789485 6.471881 0.971445 2.726832 17 H 6.766306 7.536901 7.704983 3.288928 0.970206 18 H 3.752088 4.144417 3.793539 1.979109 4.035794 19 H 2.537298 2.532389 2.081000 3.656202 5.379750 20 H 2.769220 3.178552 4.152176 6.044484 5.917671 21 H 3.386657 4.199881 4.955432 4.864688 4.257211 22 H 2.767730 3.891439 4.922544 5.905334 5.539462 23 H 3.228387 1.883906 2.297535 7.438232 8.415830 11 12 13 14 15 11 N 0.000000 12 C 3.684482 0.000000 13 O 4.429650 3.550060 0.000000 14 H 2.480757 3.333402 3.237840 0.000000 15 H 3.775592 2.528115 2.491981 1.782435 0.000000 16 H 3.692674 6.185324 7.911931 6.017176 7.195225 17 H 5.152595 5.392899 8.279257 6.925633 7.358780 18 H 1.013001 4.479992 5.382244 3.409677 4.770093 19 H 1.015232 3.968021 3.826517 2.299350 3.626153 20 H 4.279913 1.096868 2.981339 3.798673 2.711808 21 H 3.870773 1.087942 4.465453 4.116445 3.571863 22 H 4.337345 1.097772 4.016713 3.501093 2.419089 23 H 4.881884 4.354766 0.976617 3.963389 3.443630 16 17 18 19 20 16 H 0.000000 17 H 3.377122 0.000000 18 H 2.790953 4.797229 0.000000 19 H 4.479807 6.054391 1.728759 0.000000 20 H 6.933155 6.144833 5.119271 4.344227 0.000000 21 H 5.703277 4.455958 4.475980 4.339947 1.788334 22 H 6.828400 5.897268 5.146814 4.657901 1.782054 23 H 8.278360 8.803340 5.763323 4.152453 3.703034 21 22 23 21 H 0.000000 22 H 1.782411 0.000000 23 H 5.179171 4.920979 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.728305 -0.201069 1.718833 2 15 0 -2.468639 -0.023214 0.266747 3 7 0 -1.060727 0.653396 -0.201159 4 6 0 0.076640 0.052763 -0.408428 5 7 0 1.230982 0.810569 -0.448649 6 6 0 2.484696 0.270326 -0.951385 7 6 0 3.219045 -0.496810 0.143539 8 8 0 3.001741 -1.656584 0.430562 9 8 0 -2.556133 -1.410486 -0.628355 10 8 0 -3.632244 0.856283 -0.440203 11 7 0 0.237778 -1.280830 -0.682065 12 6 0 1.238571 2.200753 -0.009454 13 8 0 4.104405 0.275609 0.817433 14 1 0 2.293498 -0.423129 -1.774091 15 1 0 3.102801 1.096193 -1.311745 16 1 0 -3.403207 -1.860689 -0.475101 17 1 0 -4.083070 1.366648 0.250870 18 1 0 -0.620462 -1.818963 -0.684882 19 1 0 1.073363 -1.749505 -0.346153 20 1 0 1.957982 2.344695 0.805927 21 1 0 0.237214 2.454852 0.331626 22 1 0 1.516216 2.860754 -0.841569 23 1 0 4.469604 -0.276818 1.535231 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5428666 0.3443024 0.3188149 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 999.3857227688 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.26290043 A.U. after 11 cycles Convg = 0.6621D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006597254 RMS 0.001434129 Step number 56 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.44D+00 RLast= 1.64D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00156 0.00198 0.00294 0.00388 0.00669 Eigenvalues --- 0.00941 0.01205 0.02984 0.03141 0.03407 Eigenvalues --- 0.03787 0.04057 0.04974 0.05621 0.06706 Eigenvalues --- 0.07309 0.07791 0.08042 0.10111 0.13103 Eigenvalues --- 0.14503 0.14955 0.15617 0.15907 0.16012 Eigenvalues --- 0.16049 0.16481 0.16564 0.16641 0.17051 Eigenvalues --- 0.17892 0.20188 0.22404 0.23267 0.24009 Eigenvalues --- 0.25431 0.26008 0.27735 0.29324 0.34181 Eigenvalues --- 0.34541 0.34741 0.34877 0.35120 0.37770 Eigenvalues --- 0.40926 0.43177 0.44292 0.50759 0.53904 Eigenvalues --- 0.56900 0.60956 0.61757 0.63077 0.70510 Eigenvalues --- 0.75470 0.76735 0.77882 0.83532 0.94612 Eigenvalues --- 0.95916 1.02389 1.922391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.877 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.77833 -0.77833 Cosine: 0.877 > 0.500 Length: 1.140 GDIIS step was calculated using 2 of the last 56 vectors. Iteration 1 RMS(Cart)= 0.03427623 RMS(Int)= 0.00066105 Iteration 2 RMS(Cart)= 0.00087607 RMS(Int)= 0.00007376 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00007376 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80776 0.00135 0.00078 0.00033 0.00111 2.80887 R2 3.08144 0.00145 -0.00216 0.00048 -0.00168 3.07976 R3 3.12428 -0.00228 0.00220 -0.00170 0.00049 3.12477 R4 3.06303 0.00486 -0.00137 0.00181 0.00043 3.06346 R5 2.46196 0.00318 -0.00132 0.00010 -0.00122 2.46075 R6 2.61055 -0.00120 -0.00011 0.00124 0.00113 2.61168 R7 2.59059 0.00025 0.00079 -0.00177 -0.00097 2.58961 R8 2.74915 0.00066 0.00265 0.00075 0.00340 2.75254 R9 2.75509 0.00052 -0.00015 -0.00001 -0.00017 2.75492 R10 2.88245 0.00102 -0.00204 0.00003 -0.00202 2.88043 R11 2.06515 0.00032 -0.00024 -0.00018 -0.00042 2.06473 R12 2.06488 -0.00009 -0.00057 0.00011 -0.00046 2.06443 R13 2.29482 0.00064 0.00070 0.00060 0.00131 2.29612 R14 2.55960 -0.00547 -0.00023 -0.00239 -0.00263 2.55698 R15 1.83576 0.00069 0.00020 0.00031 0.00051 1.83627 R16 1.83342 0.00087 0.00024 0.00044 0.00068 1.83410 R17 1.91430 0.00060 -0.00005 -0.00010 -0.00014 1.91415 R18 1.91851 0.00024 0.00037 -0.00019 0.00018 1.91869 R19 2.07278 -0.00021 -0.00002 -0.00033 -0.00035 2.07243 R20 2.05591 0.00013 0.00034 -0.00003 0.00030 2.05622 R21 2.07449 -0.00018 0.00010 0.00042 0.00052 2.07500 R22 1.84554 0.00060 0.00037 0.00029 0.00066 1.84620 A1 2.07259 -0.00019 -0.00032 -0.00138 -0.00170 2.07089 A2 2.00361 -0.00202 0.00140 -0.00187 -0.00047 2.00314 A3 1.94523 0.00121 -0.00297 0.00127 -0.00171 1.94352 A4 1.81163 0.00385 -0.00133 0.00446 0.00313 1.81476 A5 1.84370 -0.00240 0.00161 -0.00205 -0.00044 1.84326 A6 1.75297 -0.00050 0.00214 -0.00021 0.00193 1.75490 A7 2.22449 0.00660 0.00731 0.00640 0.01371 2.23820 A8 2.07284 -0.00253 -0.00235 -0.00070 -0.00306 2.06978 A9 2.19304 0.00418 0.00233 0.00216 0.00447 2.19751 A10 2.01486 -0.00165 0.00046 -0.00134 -0.00089 2.01396 A11 2.12523 -0.00056 0.00285 0.00047 0.00293 2.12816 A12 2.11607 -0.00053 0.00030 0.00069 0.00061 2.11667 A13 2.04173 0.00108 -0.00315 -0.00131 -0.00483 2.03690 A14 1.93221 0.00145 -0.00637 0.00091 -0.00545 1.92676 A15 1.92306 -0.00092 0.00153 -0.00040 0.00113 1.92419 A16 1.89735 -0.00022 -0.00107 0.00031 -0.00075 1.89660 A17 1.88125 0.00045 0.00095 -0.00027 0.00067 1.88192 A18 1.92252 -0.00092 0.00358 0.00040 0.00397 1.92649 A19 1.90741 0.00013 0.00153 -0.00099 0.00053 1.90794 A20 2.16982 0.00059 -0.00371 -0.00137 -0.00508 2.16474 A21 1.96603 -0.00046 0.00316 0.00135 0.00450 1.97053 A22 2.14600 -0.00013 0.00040 0.00007 0.00047 2.14647 A23 1.92794 0.00029 0.00029 -0.00111 -0.00082 1.92712 A24 1.88424 0.00099 -0.00287 0.00132 -0.00155 1.88269 A25 2.00176 0.00053 -0.00100 -0.00349 -0.00457 1.99720 A26 2.07121 0.00010 -0.00266 -0.00458 -0.00732 2.06388 A27 2.04091 -0.00042 0.00169 -0.00250 -0.00092 2.04000 A28 1.93102 -0.00049 -0.00133 -0.00219 -0.00352 1.92750 A29 1.88847 0.00043 0.00040 0.00067 0.00107 1.88954 A30 1.92437 0.00021 0.00154 0.00172 0.00326 1.92763 A31 1.91769 -0.00007 -0.00030 0.00027 -0.00003 1.91765 A32 1.89515 0.00024 -0.00044 0.00072 0.00029 1.89544 A33 1.90711 -0.00034 0.00016 -0.00120 -0.00105 1.90606 A34 1.86244 0.00016 -0.00034 -0.00035 -0.00069 1.86175 D1 1.51381 0.00008 0.01838 0.02571 0.04409 1.55790 D2 -0.73515 -0.00050 0.01790 0.02530 0.04320 -0.69195 D3 -2.57152 -0.00053 0.01551 0.02461 0.04013 -2.53140 D4 0.92968 -0.00098 -0.00631 -0.01411 -0.02042 0.90926 D5 -3.06311 0.00050 -0.00680 -0.01361 -0.02041 -3.08352 D6 -1.15870 -0.00115 -0.00476 -0.01461 -0.01937 -1.17808 D7 0.36468 0.00014 -0.04755 0.00419 -0.04335 0.32133 D8 -1.90931 0.00134 -0.04627 0.00662 -0.03965 -1.94896 D9 2.49481 -0.00195 -0.04604 0.00247 -0.04358 2.45124 D10 -2.84161 -0.00002 -0.00805 -0.00701 -0.01505 -2.85667 D11 0.37876 0.00008 -0.01481 -0.00894 -0.02376 0.35499 D12 -2.90883 0.00011 0.00566 0.00887 0.01463 -2.89420 D13 0.21284 -0.00007 -0.02499 -0.00020 -0.02526 0.18758 D14 0.16190 0.00030 0.01185 0.01077 0.02269 0.18459 D15 -2.99963 0.00011 -0.01879 0.00169 -0.01720 -3.01683 D16 -0.03694 -0.00027 0.00316 -0.01258 -0.00938 -0.04632 D17 -2.56860 -0.00046 0.00570 0.00519 0.01088 -2.55772 D18 -3.10207 -0.00013 -0.00328 -0.01448 -0.01774 -3.11982 D19 0.64946 -0.00032 -0.00073 0.00329 0.00252 0.65198 D20 -1.46920 -0.00094 -0.01372 -0.01246 -0.02617 -1.49537 D21 0.61015 -0.00004 -0.01559 -0.01248 -0.02807 0.58208 D22 2.69997 -0.00056 -0.01347 -0.01373 -0.02720 2.67277 D23 1.69151 -0.00075 0.01572 -0.00378 0.01194 1.70345 D24 -2.51232 0.00015 0.01384 -0.00380 0.01004 -2.50228 D25 -0.42250 -0.00037 0.01596 -0.00505 0.01090 -0.41160 D26 2.11695 0.00014 0.03433 0.03771 0.07198 2.18893 D27 0.01529 0.00025 0.03525 0.03828 0.07347 0.08876 D28 -2.06949 0.00027 0.03392 0.03832 0.07217 -1.99732 D29 -1.04366 -0.00005 0.00503 0.02907 0.03417 -1.00949 D30 3.13787 0.00006 0.00596 0.02964 0.03566 -3.10965 D31 1.05308 0.00008 0.00462 0.02968 0.03437 1.08745 D32 1.46627 -0.00017 -0.01875 -0.00241 -0.02115 1.44512 D33 -1.62116 -0.00026 -0.01564 -0.00325 -0.01889 -1.64005 D34 -0.63814 -0.00020 -0.01742 -0.00229 -0.01970 -0.65785 D35 2.55762 -0.00029 -0.01431 -0.00314 -0.01744 2.54017 D36 -2.71786 -0.00011 -0.02186 -0.00117 -0.02303 -2.74089 D37 0.47790 -0.00019 -0.01875 -0.00201 -0.02077 0.45713 D38 3.06590 0.00008 -0.00953 0.00086 -0.00869 3.05721 D39 -0.02238 -0.00003 -0.00634 0.00008 -0.00625 -0.02863 Item Value Threshold Converged? Maximum Force 0.006597 0.002500 NO RMS Force 0.001434 0.001667 YES Maximum Displacement 0.107612 0.010000 NO RMS Displacement 0.034228 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.486392 0.000000 3 N 2.681153 1.629741 0.000000 4 C 3.553279 2.641736 1.302170 0.000000 5 N 4.645254 3.863540 2.308262 1.382044 0.000000 6 C 5.914105 5.120247 3.644207 2.482198 1.456584 7 C 6.228587 5.741123 4.453656 3.249039 2.447952 8 O 6.115425 5.736929 4.712400 3.488195 3.144431 9 O 2.646370 1.653556 2.586927 3.021823 4.396974 10 O 2.567549 1.621114 2.589599 3.788049 4.852600 11 N 4.007645 3.147515 2.380476 1.370365 2.326406 12 C 4.959056 4.330729 2.772969 2.475357 1.457842 13 O 6.996781 6.651008 5.300813 4.239764 3.193547 14 H 6.152990 5.200956 3.855333 2.645920 2.101663 15 H 6.723239 5.896125 4.323149 3.324220 2.081754 16 H 2.824997 2.190770 3.449619 3.973658 5.351696 17 H 2.528981 2.129707 3.153661 4.425022 5.403249 18 H 3.616645 2.760170 2.556857 2.012988 3.222617 19 H 4.641972 4.003557 3.212926 2.055721 2.560205 20 H 5.479611 5.091923 3.628170 3.225381 2.108213 21 H 4.199336 3.668322 2.287699 2.522585 2.074479 22 H 5.793383 4.993643 3.410491 3.163448 2.109346 23 H 7.294138 7.107268 5.889015 4.833854 3.951099 6 7 8 9 10 6 C 0.000000 7 C 1.524260 0.000000 8 O 2.423359 1.215056 0.000000 9 O 5.331895 5.920862 5.679254 0.000000 10 O 6.150459 7.017642 7.153816 2.518670 0.000000 11 N 2.749593 3.208557 3.011119 2.803979 4.424004 12 C 2.481036 3.348819 4.251945 5.274088 5.056368 13 O 2.399906 1.353094 2.257720 7.054628 7.886562 14 H 1.092610 2.129982 2.623614 5.084350 6.181537 15 H 1.092448 2.162540 3.262253 6.226171 6.762164 16 H 6.289036 6.814763 6.490930 0.971714 2.738473 17 H 6.777059 7.573824 7.734075 3.278299 0.970566 18 H 3.758405 4.162017 3.803376 1.985660 4.035643 19 H 2.545754 2.550886 2.090547 3.662134 5.378101 20 H 2.748197 3.167569 4.141014 6.075721 5.944806 21 H 3.386414 4.185220 4.924967 4.870029 4.265945 22 H 2.781608 3.913655 4.931037 5.865241 5.459818 23 H 3.228588 1.882486 2.296509 7.471234 8.447313 11 12 13 14 15 11 N 0.000000 12 C 3.685108 0.000000 13 O 4.453421 3.566043 0.000000 14 H 2.480635 3.330026 3.234693 0.000000 15 H 3.777112 2.520943 2.494536 1.782393 0.000000 16 H 3.699993 6.184282 7.948121 6.022600 7.195197 17 H 5.163431 5.408973 8.339582 6.922520 7.354425 18 H 1.012926 4.477764 5.406418 3.412703 4.771480 19 H 1.015327 3.965006 3.847733 2.305981 3.634331 20 H 4.298137 1.096684 2.984205 3.778650 2.671317 21 H 3.871794 1.088102 4.463119 4.122238 3.570676 22 H 4.321188 1.098045 4.063849 3.504445 2.438577 23 H 4.903490 4.363979 0.976965 3.960837 3.447813 16 17 18 19 20 16 H 0.000000 17 H 3.363237 0.000000 18 H 2.798245 4.802398 0.000000 19 H 4.487033 6.068167 1.728288 0.000000 20 H 6.967083 6.209842 5.139468 4.354992 0.000000 21 H 5.706597 4.489747 4.474225 4.327699 1.788294 22 H 6.786361 5.848823 5.122374 4.652540 1.782311 23 H 8.314832 8.867753 5.785748 4.170943 3.706467 21 22 23 21 H 0.000000 22 H 1.782101 0.000000 23 H 5.164143 4.962704 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.778580 -0.162306 1.712588 2 15 0 -2.481643 -0.018612 0.263263 3 7 0 -1.058289 0.638962 -0.181390 4 6 0 0.076667 0.036703 -0.393061 5 7 0 1.231462 0.795180 -0.427779 6 6 0 2.484369 0.267554 -0.950724 7 6 0 3.239049 -0.486106 0.138231 8 8 0 3.018089 -1.641182 0.443742 9 8 0 -2.559733 -1.425092 -0.602741 10 8 0 -3.620368 0.856519 -0.488707 11 7 0 0.240545 -1.296037 -0.666646 12 6 0 1.232900 2.191307 -0.008101 13 8 0 4.141837 0.287077 0.784778 14 1 0 2.288734 -0.431627 -1.767223 15 1 0 3.085608 1.099837 -1.323898 16 1 0 -3.407441 -1.873323 -0.445551 17 1 0 -4.107457 1.354900 0.186837 18 1 0 -0.617454 -1.834329 -0.656798 19 1 0 1.076416 -1.758142 -0.322165 20 1 0 1.993540 2.358277 0.764080 21 1 0 0.247140 2.429911 0.385994 22 1 0 1.449645 2.847990 -0.861033 23 1 0 4.512010 -0.257924 1.506169 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5564857 0.3415652 0.3163020 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 998.3357739649 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.26308745 A.U. after 11 cycles Convg = 0.8365D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004808263 RMS 0.001254261 Step number 57 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.53D+00 RLast= 2.00D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00146 0.00165 0.00269 0.00368 0.00728 Eigenvalues --- 0.00894 0.01210 0.02959 0.03185 0.03400 Eigenvalues --- 0.03851 0.04101 0.04993 0.05629 0.06745 Eigenvalues --- 0.07321 0.07791 0.08034 0.10099 0.13163 Eigenvalues --- 0.14486 0.14932 0.15615 0.15897 0.15968 Eigenvalues --- 0.16046 0.16466 0.16571 0.16599 0.17178 Eigenvalues --- 0.17836 0.20211 0.22119 0.23381 0.24498 Eigenvalues --- 0.25434 0.27158 0.29203 0.30170 0.34182 Eigenvalues --- 0.34586 0.34747 0.34880 0.35118 0.38247 Eigenvalues --- 0.40959 0.43224 0.43784 0.50169 0.54068 Eigenvalues --- 0.57350 0.60877 0.61641 0.63137 0.69882 Eigenvalues --- 0.75496 0.76759 0.77879 0.83688 0.94517 Eigenvalues --- 1.00977 1.04247 1.417951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.798 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.16019 -1.16019 Cosine: 0.798 > 0.500 Length: 1.254 GDIIS step was calculated using 2 of the last 57 vectors. Iteration 1 RMS(Cart)= 0.06130563 RMS(Int)= 0.00173952 Iteration 2 RMS(Cart)= 0.00232279 RMS(Int)= 0.00013966 Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00013965 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013965 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80887 0.00066 0.00129 -0.00016 0.00112 2.81000 R2 3.07976 0.00101 -0.00195 -0.00027 -0.00222 3.07754 R3 3.12477 -0.00237 0.00057 -0.00012 0.00045 3.12522 R4 3.06346 0.00481 0.00050 0.00183 0.00233 3.06579 R5 2.46075 0.00274 -0.00141 0.00055 -0.00086 2.45988 R6 2.61168 -0.00201 0.00131 -0.00062 0.00069 2.61238 R7 2.58961 0.00109 -0.00113 -0.00088 -0.00201 2.58761 R8 2.75254 -0.00023 0.00394 -0.00061 0.00333 2.75588 R9 2.75492 0.00057 -0.00019 -0.00000 -0.00020 2.75472 R10 2.88043 0.00127 -0.00234 0.00079 -0.00155 2.87889 R11 2.06473 0.00045 -0.00049 0.00063 0.00015 2.06488 R12 2.06443 0.00006 -0.00053 0.00004 -0.00049 2.06394 R13 2.29612 -0.00002 0.00152 -0.00011 0.00141 2.29753 R14 2.55698 -0.00476 -0.00305 -0.00155 -0.00460 2.55238 R15 1.83627 0.00037 0.00059 -0.00011 0.00048 1.83675 R16 1.83410 0.00053 0.00079 -0.00010 0.00069 1.83479 R17 1.91415 0.00083 -0.00017 0.00024 0.00008 1.91423 R18 1.91869 0.00039 0.00021 -0.00010 0.00010 1.91879 R19 2.07243 -0.00029 -0.00040 -0.00053 -0.00093 2.07150 R20 2.05622 0.00003 0.00035 0.00006 0.00042 2.05663 R21 2.07500 -0.00016 0.00060 0.00020 0.00080 2.07580 R22 1.84620 0.00031 0.00076 -0.00011 0.00066 1.84685 A1 2.07089 0.00030 -0.00197 0.00184 -0.00014 2.07076 A2 2.00314 -0.00209 -0.00055 -0.00418 -0.00472 1.99842 A3 1.94352 0.00111 -0.00198 0.00079 -0.00119 1.94233 A4 1.81476 0.00282 0.00363 0.00221 0.00584 1.82060 A5 1.84326 -0.00241 -0.00051 -0.00331 -0.00384 1.83942 A6 1.75490 0.00023 0.00223 0.00285 0.00509 1.75999 A7 2.23820 0.00433 0.01591 0.00312 0.01903 2.25723 A8 2.06978 -0.00114 -0.00356 -0.00158 -0.00518 2.06460 A9 2.19751 0.00313 0.00519 0.00129 0.00645 2.20396 A10 2.01396 -0.00200 -0.00104 0.00048 -0.00059 2.01337 A11 2.12816 -0.00201 0.00340 -0.00127 0.00136 2.12952 A12 2.11667 -0.00019 0.00071 -0.00176 -0.00180 2.11487 A13 2.03690 0.00219 -0.00560 0.00231 -0.00403 2.03287 A14 1.92676 0.00148 -0.00633 0.00141 -0.00491 1.92185 A15 1.92419 -0.00102 0.00131 -0.00048 0.00082 1.92501 A16 1.89660 -0.00005 -0.00087 0.00056 -0.00030 1.89630 A17 1.88192 0.00034 0.00077 0.00076 0.00152 1.88344 A18 1.92649 -0.00089 0.00460 -0.00113 0.00347 1.92996 A19 1.90794 0.00012 0.00062 -0.00115 -0.00054 1.90740 A20 2.16474 0.00121 -0.00590 0.00120 -0.00470 2.16003 A21 1.97053 -0.00099 0.00522 -0.00096 0.00425 1.97479 A22 2.14647 -0.00021 0.00054 -0.00006 0.00049 2.14696 A23 1.92712 0.00025 -0.00095 -0.00146 -0.00241 1.92471 A24 1.88269 0.00090 -0.00180 0.00035 -0.00145 1.88125 A25 1.99720 0.00086 -0.00530 0.00413 -0.00127 1.99593 A26 2.06388 0.00028 -0.00850 0.00453 -0.00406 2.05982 A27 2.04000 -0.00066 -0.00106 0.00275 0.00156 2.04156 A28 1.92750 -0.00062 -0.00409 -0.00310 -0.00718 1.92031 A29 1.88954 0.00054 0.00124 0.00148 0.00271 1.89225 A30 1.92763 0.00026 0.00378 0.00283 0.00661 1.93424 A31 1.91765 -0.00005 -0.00004 -0.00009 -0.00013 1.91753 A32 1.89544 0.00029 0.00033 0.00081 0.00116 1.89660 A33 1.90606 -0.00043 -0.00122 -0.00195 -0.00318 1.90288 A34 1.86175 0.00026 -0.00080 0.00124 0.00044 1.86219 D1 1.55790 -0.00003 0.05115 0.01680 0.06795 1.62585 D2 -0.69195 0.00006 0.05012 0.01912 0.06924 -0.62272 D3 -2.53140 -0.00040 0.04655 0.01633 0.06289 -2.46851 D4 0.90926 -0.00074 -0.02369 -0.02504 -0.04873 0.86053 D5 -3.08352 0.00046 -0.02368 -0.02384 -0.04753 -3.13106 D6 -1.17808 -0.00123 -0.02248 -0.02581 -0.04828 -1.22635 D7 0.32133 0.00035 -0.05029 -0.01165 -0.06194 0.25939 D8 -1.94896 0.00099 -0.04601 -0.01208 -0.05809 -2.00706 D9 2.45124 -0.00144 -0.05056 -0.01452 -0.06508 2.38616 D10 -2.85667 0.00015 -0.01747 -0.00082 -0.01828 -2.87494 D11 0.35499 0.00037 -0.02757 -0.00432 -0.03190 0.32310 D12 -2.89420 0.00018 0.01697 0.01333 0.03044 -2.86376 D13 0.18758 0.00017 -0.02930 -0.00135 -0.03071 0.15687 D14 0.18459 0.00019 0.02633 0.01651 0.04289 0.22748 D15 -3.01683 0.00018 -0.01995 0.00183 -0.01825 -3.03508 D16 -0.04632 -0.00015 -0.01088 0.00615 -0.00467 -0.05100 D17 -2.55772 -0.00064 0.01263 -0.01222 0.00041 -2.55731 D18 -3.11982 0.00003 -0.02059 0.00282 -0.01777 -3.13758 D19 0.65198 -0.00046 0.00292 -0.01555 -0.01269 0.63929 D20 -1.49537 -0.00062 -0.03036 -0.00650 -0.03685 -1.53223 D21 0.58208 0.00009 -0.03256 -0.00498 -0.03754 0.54454 D22 2.67277 -0.00041 -0.03156 -0.00634 -0.03790 2.63487 D23 1.70345 -0.00054 0.01385 0.00767 0.02152 1.72496 D24 -2.50228 0.00016 0.01165 0.00919 0.02083 -2.48145 D25 -0.41160 -0.00034 0.01265 0.00783 0.02047 -0.39112 D26 2.18893 0.00010 0.08351 0.03155 0.11498 2.30391 D27 0.08876 0.00020 0.08524 0.03260 0.11775 0.20652 D28 -1.99732 0.00023 0.08374 0.03239 0.11602 -1.88129 D29 -1.00949 -0.00004 0.03964 0.01750 0.05724 -0.95224 D30 -3.10965 0.00005 0.04137 0.01855 0.06002 -3.04963 D31 1.08745 0.00009 0.03987 0.01834 0.05829 1.14574 D32 1.44512 -0.00029 -0.02454 -0.02064 -0.04517 1.39995 D33 -1.64005 -0.00046 -0.02191 -0.02405 -0.04596 -1.68600 D34 -0.65785 -0.00012 -0.02286 -0.02135 -0.04421 -0.70205 D35 2.54017 -0.00030 -0.02023 -0.02477 -0.04500 2.49518 D36 -2.74089 0.00004 -0.02672 -0.01976 -0.04649 -2.78738 D37 0.45713 -0.00013 -0.02410 -0.02317 -0.04728 0.40985 D38 3.05721 0.00034 -0.01008 0.00491 -0.00517 3.05205 D39 -0.02863 0.00012 -0.00725 0.00149 -0.00576 -0.03439 Item Value Threshold Converged? Maximum Force 0.004808 0.002500 NO RMS Force 0.001254 0.001667 YES Maximum Displacement 0.178829 0.010000 NO RMS Displacement 0.061236 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.486986 0.000000 3 N 2.680522 1.628565 0.000000 4 C 3.589929 2.652135 1.301715 0.000000 5 N 4.672535 3.868044 2.304642 1.382410 0.000000 6 C 5.967878 5.131626 3.640818 2.485003 1.458347 7 C 6.335463 5.788478 4.468836 3.265375 2.444522 8 O 6.212027 5.769338 4.705097 3.480579 3.117614 9 O 2.643078 1.653797 2.592091 3.025529 4.402451 10 O 2.568025 1.622348 2.585864 3.773811 4.832627 11 N 4.072298 3.170718 2.383022 1.369303 2.325384 12 C 4.963471 4.322453 2.762175 2.474326 1.457737 13 O 7.146926 6.734257 5.349042 4.282727 3.215773 14 H 6.198667 5.201916 3.845131 2.641015 2.103846 15 H 6.754934 5.889071 4.307571 3.319627 2.082873 16 H 2.802043 2.189507 3.453456 3.975207 5.354250 17 H 2.518711 2.130050 3.174112 4.440750 5.419894 18 H 3.680214 2.786509 2.560938 2.011279 3.221473 19 H 4.724340 4.032903 3.212485 2.052384 2.551907 20 H 5.574840 5.149663 3.662693 3.253604 2.102629 21 H 4.170641 3.670028 2.301232 2.531909 2.076518 22 H 5.719476 4.903804 3.334265 3.125438 2.114269 23 H 7.461223 7.199215 5.936594 4.873799 3.963824 6 7 8 9 10 6 C 0.000000 7 C 1.523442 0.000000 8 O 2.420264 1.215802 0.000000 9 O 5.342972 5.949993 5.691469 0.000000 10 O 6.116802 7.026593 7.153542 2.525117 0.000000 11 N 2.756247 3.227364 3.013071 2.813800 4.413435 12 C 2.479359 3.354149 4.234731 5.271471 5.029146 13 O 2.400593 1.350662 2.256493 7.107880 7.934232 14 H 1.092688 2.130457 2.631539 5.090736 6.127780 15 H 1.092190 2.164123 3.267676 6.226904 6.703682 16 H 6.299299 6.841768 6.500587 0.971968 2.767591 17 H 6.782260 7.626179 7.770985 3.263769 0.970930 18 H 3.764813 4.183038 3.809320 1.996647 4.034176 19 H 2.555372 2.570849 2.094990 3.671857 5.374679 20 H 2.715175 3.159568 4.127199 6.117892 5.978545 21 H 3.386109 4.166482 4.874953 4.883081 4.291281 22 H 2.809755 3.957774 4.948506 5.800246 5.322652 23 H 3.228749 1.880923 2.295572 7.527209 8.508576 11 12 13 14 15 11 N 0.000000 12 C 3.684124 0.000000 13 O 4.486591 3.609160 0.000000 14 H 2.482248 3.324437 3.224777 0.000000 15 H 3.779051 2.513176 2.490710 1.781903 0.000000 16 H 3.708001 6.178563 7.999725 6.030419 7.195766 17 H 5.175179 5.424606 8.441514 6.901955 7.336647 18 H 1.012966 4.475361 5.443739 3.414301 4.772171 19 H 1.015382 3.961855 3.875800 2.316450 3.643614 20 H 4.320537 1.096190 3.012899 3.745431 2.606571 21 H 3.874422 1.088322 4.476768 4.130328 3.570365 22 H 4.295407 1.098468 4.154156 3.512824 2.480412 23 H 4.936391 4.398019 0.977311 3.954317 3.446736 16 17 18 19 20 16 H 0.000000 17 H 3.350984 0.000000 18 H 2.807569 4.812002 0.000000 19 H 4.494044 6.090876 1.729198 0.000000 20 H 7.009152 6.299003 5.169229 4.371402 0.000000 21 H 5.713513 4.548809 4.477778 4.312408 1.787988 22 H 6.717580 5.751182 5.083598 4.645516 1.782998 23 H 8.369085 8.984494 5.824640 4.198303 3.737691 21 22 23 21 H 0.000000 22 H 1.780611 0.000000 23 H 5.160763 5.044420 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.858993 -0.098879 1.696075 2 15 0 -2.501160 -0.012659 0.255364 3 7 0 -1.057017 0.619121 -0.153939 4 6 0 0.076805 0.016129 -0.366800 5 7 0 1.230238 0.777845 -0.387700 6 6 0 2.480089 0.273000 -0.944280 7 6 0 3.267698 -0.471122 0.126621 8 8 0 3.036824 -1.616879 0.461451 9 8 0 -2.561020 -1.453838 -0.553626 10 8 0 -3.598301 0.848306 -0.573510 11 7 0 0.248064 -1.314943 -0.638661 12 6 0 1.215979 2.179818 0.011382 13 8 0 4.210089 0.293201 0.719912 14 1 0 2.277049 -0.426303 -1.758970 15 1 0 3.057306 1.116799 -1.328602 16 1 0 -3.403181 -1.905300 -0.375674 17 1 0 -4.141803 1.332915 0.068725 18 1 0 -0.606923 -1.857944 -0.622943 19 1 0 1.088001 -1.768308 -0.292298 20 1 0 2.036413 2.379490 0.710417 21 1 0 0.262019 2.391208 0.490672 22 1 0 1.330948 2.835707 -0.862245 23 1 0 4.596358 -0.244773 1.438604 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5797680 0.3376386 0.3124399 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 996.8429283021 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.26333657 A.U. after 12 cycles Convg = 0.7288D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004181567 RMS 0.001051855 Step number 58 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.45D+00 RLast= 3.28D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00108 0.00161 0.00258 0.00389 0.00731 Eigenvalues --- 0.00893 0.01233 0.02886 0.03275 0.03393 Eigenvalues --- 0.03848 0.04136 0.05013 0.05622 0.06760 Eigenvalues --- 0.07295 0.07786 0.08023 0.10095 0.13195 Eigenvalues --- 0.14471 0.14906 0.15620 0.15855 0.15932 Eigenvalues --- 0.16047 0.16483 0.16554 0.16610 0.17196 Eigenvalues --- 0.17744 0.20134 0.21922 0.23418 0.24384 Eigenvalues --- 0.25392 0.27181 0.29143 0.31062 0.34183 Eigenvalues --- 0.34568 0.34740 0.34890 0.35116 0.38332 Eigenvalues --- 0.41069 0.43074 0.43484 0.49869 0.54225 Eigenvalues --- 0.57844 0.61317 0.62256 0.64225 0.69322 Eigenvalues --- 0.75550 0.76802 0.77891 0.83823 0.93973 Eigenvalues --- 1.00446 1.10423 1.246611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.745 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.82574 -0.82574 Cosine: 0.745 > 0.500 Length: 1.344 GDIIS step was calculated using 2 of the last 58 vectors. Iteration 1 RMS(Cart)= 0.07240010 RMS(Int)= 0.00259402 Iteration 2 RMS(Cart)= 0.00309383 RMS(Int)= 0.00016295 Iteration 3 RMS(Cart)= 0.00000623 RMS(Int)= 0.00016288 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016288 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81000 -0.00007 0.00093 -0.00028 0.00064 2.81064 R2 3.07754 0.00026 -0.00183 0.00131 -0.00053 3.07701 R3 3.12522 -0.00225 0.00038 -0.00178 -0.00140 3.12382 R4 3.06579 0.00418 0.00193 0.00186 0.00379 3.06958 R5 2.45988 0.00184 -0.00071 0.00092 0.00021 2.46009 R6 2.61238 -0.00235 0.00057 -0.00052 0.00005 2.61243 R7 2.58761 0.00148 -0.00166 0.00028 -0.00138 2.58623 R8 2.75588 -0.00092 0.00275 -0.00047 0.00228 2.75816 R9 2.75472 0.00071 -0.00016 0.00037 0.00021 2.75493 R10 2.87889 0.00147 -0.00128 0.00154 0.00026 2.87915 R11 2.06488 0.00048 0.00012 0.00030 0.00042 2.06530 R12 2.06394 0.00017 -0.00040 0.00006 -0.00034 2.06360 R13 2.29753 -0.00065 0.00116 -0.00037 0.00079 2.29832 R14 2.55238 -0.00336 -0.00379 -0.00066 -0.00445 2.54793 R15 1.83675 0.00005 0.00040 -0.00008 0.00032 1.83707 R16 1.83479 0.00016 0.00057 -0.00010 0.00047 1.83526 R17 1.91423 0.00091 0.00006 0.00038 0.00044 1.91467 R18 1.91879 0.00049 0.00009 0.00041 0.00049 1.91929 R19 2.07150 -0.00030 -0.00077 -0.00056 -0.00133 2.07016 R20 2.05663 -0.00011 0.00034 -0.00013 0.00021 2.05684 R21 2.07580 -0.00015 0.00066 0.00028 0.00094 2.07674 R22 1.84685 0.00002 0.00054 -0.00016 0.00038 1.84723 A1 2.07076 0.00078 -0.00011 0.00202 0.00191 2.07267 A2 1.99842 -0.00183 -0.00390 -0.00492 -0.00881 1.98961 A3 1.94233 0.00085 -0.00099 0.00164 0.00066 1.94299 A4 1.82060 0.00127 0.00483 0.00258 0.00742 1.82803 A5 1.83942 -0.00206 -0.00317 -0.00428 -0.00747 1.83195 A6 1.75999 0.00099 0.00420 0.00313 0.00735 1.76733 A7 2.25723 0.00083 0.01571 -0.00193 0.01378 2.27100 A8 2.06460 0.00097 -0.00427 0.00098 -0.00332 2.06128 A9 2.20396 0.00107 0.00533 0.00043 0.00572 2.20969 A10 2.01337 -0.00205 -0.00049 -0.00154 -0.00205 2.01131 A11 2.12952 -0.00310 0.00112 -0.00218 -0.00198 2.12754 A12 2.11487 0.00021 -0.00149 -0.00105 -0.00344 2.11143 A13 2.03287 0.00290 -0.00333 0.00233 -0.00190 2.03097 A14 1.92185 0.00166 -0.00405 0.00345 -0.00060 1.92125 A15 1.92501 -0.00107 0.00068 -0.00183 -0.00115 1.92385 A16 1.89630 0.00006 -0.00025 0.00119 0.00094 1.89724 A17 1.88344 0.00006 0.00126 0.00014 0.00139 1.88483 A18 1.92996 -0.00086 0.00286 -0.00225 0.00061 1.93057 A19 1.90740 0.00013 -0.00045 -0.00077 -0.00122 1.90618 A20 2.16003 0.00164 -0.00388 0.00248 -0.00141 2.15862 A21 1.97479 -0.00139 0.00351 -0.00193 0.00158 1.97637 A22 2.14696 -0.00024 0.00040 -0.00037 0.00003 2.14699 A23 1.92471 0.00023 -0.00199 -0.00134 -0.00333 1.92137 A24 1.88125 0.00069 -0.00120 0.00054 -0.00066 1.88059 A25 1.99593 0.00085 -0.00105 -0.00209 -0.00322 1.99270 A26 2.05982 0.00018 -0.00335 -0.00437 -0.00781 2.05201 A27 2.04156 -0.00063 0.00129 -0.00363 -0.00245 2.03911 A28 1.92031 -0.00055 -0.00593 -0.00253 -0.00845 1.91186 A29 1.89225 0.00058 0.00224 0.00164 0.00386 1.89611 A30 1.93424 0.00013 0.00546 0.00171 0.00717 1.94141 A31 1.91753 -0.00006 -0.00011 0.00003 -0.00008 1.91745 A32 1.89660 0.00030 0.00096 0.00112 0.00210 1.89871 A33 1.90288 -0.00040 -0.00262 -0.00198 -0.00463 1.89826 A34 1.86219 0.00027 0.00036 0.00045 0.00081 1.86300 D1 1.62585 -0.00016 0.05611 0.00259 0.05871 1.68455 D2 -0.62272 0.00061 0.05717 0.00546 0.06261 -0.56011 D3 -2.46851 -0.00023 0.05193 0.00258 0.05453 -2.41398 D4 0.86053 -0.00044 -0.04024 -0.02682 -0.06707 0.79347 D5 -3.13106 0.00030 -0.03925 -0.02564 -0.06493 3.08720 D6 -1.22635 -0.00121 -0.03986 -0.02842 -0.06825 -1.29460 D7 0.25939 0.00053 -0.05114 0.00227 -0.04887 0.21052 D8 -2.00706 0.00048 -0.04797 0.00172 -0.04627 -2.05332 D9 2.38616 -0.00064 -0.05374 -0.00091 -0.05463 2.33153 D10 -2.87494 0.00026 -0.01509 0.00706 -0.00802 -2.88296 D11 0.32310 0.00062 -0.02634 0.01002 -0.01632 0.30678 D12 -2.86376 0.00026 0.02513 0.01316 0.03834 -2.82542 D13 0.15687 0.00048 -0.02536 0.00411 -0.02123 0.13564 D14 0.22748 0.00003 0.03542 0.01057 0.04597 0.27345 D15 -3.03508 0.00025 -0.01507 0.00152 -0.01360 -3.04868 D16 -0.05100 -0.00026 -0.00386 -0.01322 -0.01702 -0.06802 D17 -2.55731 -0.00063 0.00034 0.00320 0.00354 -2.55377 D18 -3.13758 0.00000 -0.01467 -0.01041 -0.02508 3.12052 D19 0.63929 -0.00037 -0.01048 0.00602 -0.00451 0.63477 D20 -1.53223 -0.00023 -0.03043 -0.00928 -0.03972 -1.57195 D21 0.54454 0.00022 -0.03100 -0.00809 -0.03909 0.50545 D22 2.63487 -0.00023 -0.03129 -0.00939 -0.04069 2.59418 D23 1.72496 -0.00029 0.01777 -0.00042 0.01736 1.74232 D24 -2.48145 0.00016 0.01720 0.00077 0.01798 -2.46347 D25 -0.39112 -0.00028 0.01691 -0.00053 0.01638 -0.37474 D26 2.30391 0.00013 0.09494 0.04823 0.14312 2.44702 D27 0.20652 0.00018 0.09723 0.04870 0.14589 0.35240 D28 -1.88129 0.00023 0.09581 0.04908 0.14480 -1.73649 D29 -0.95224 -0.00005 0.04727 0.03937 0.08671 -0.86553 D30 -3.04963 -0.00001 0.04956 0.03984 0.08948 -2.96015 D31 1.14574 0.00005 0.04813 0.04022 0.08839 1.23413 D32 1.39995 -0.00032 -0.03730 -0.01655 -0.05385 1.34610 D33 -1.68600 -0.00059 -0.03795 -0.02008 -0.05802 -1.74403 D34 -0.70205 -0.00004 -0.03651 -0.01644 -0.05295 -0.75500 D35 2.49518 -0.00030 -0.03716 -0.01997 -0.05712 2.43806 D36 -2.78738 0.00027 -0.03839 -0.01429 -0.05268 -2.84006 D37 0.40985 0.00000 -0.03904 -0.01781 -0.05685 0.35300 D38 3.05205 0.00061 -0.00427 0.00917 0.00490 3.05695 D39 -0.03439 0.00028 -0.00475 0.00557 0.00081 -0.03357 Item Value Threshold Converged? Maximum Force 0.004182 0.002500 NO RMS Force 0.001052 0.001667 YES Maximum Displacement 0.221449 0.010000 NO RMS Displacement 0.072343 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.487327 0.000000 3 N 2.682078 1.628286 0.000000 4 C 3.621493 2.660427 1.301823 0.000000 5 N 4.693527 3.871286 2.302470 1.382438 0.000000 6 C 6.010302 5.137164 3.635226 2.484728 1.459553 7 C 6.436362 5.834720 4.490124 3.284840 2.445097 8 O 6.301189 5.800673 4.704957 3.478082 3.093630 9 O 2.635234 1.653054 2.598734 3.031319 4.409951 10 O 2.570569 1.624351 2.579852 3.757536 4.813933 11 N 4.131323 3.190605 2.385904 1.368572 2.323279 12 C 4.959425 4.313021 2.752662 2.472048 1.457848 13 O 7.301630 6.823799 5.410111 4.332824 3.245924 14 H 6.229485 5.192793 3.827494 2.630091 2.104250 15 H 6.776219 5.877801 4.290297 3.312603 2.084465 16 H 2.767126 2.186653 3.456889 3.975085 5.354636 17 H 2.515300 2.131564 3.187465 4.448909 5.429788 18 H 3.736409 2.807310 2.563478 2.008786 3.218732 19 H 4.792709 4.053821 3.210379 2.047255 2.541090 20 H 5.676113 5.213693 3.705688 3.283490 2.096142 21 H 4.151524 3.694764 2.340177 2.551551 2.079493 22 H 5.606851 4.785311 3.232456 3.073468 2.119806 23 H 7.642625 7.305560 6.005129 4.927275 3.988224 6 7 8 9 10 6 C 0.000000 7 C 1.523578 0.000000 8 O 2.419847 1.216221 0.000000 9 O 5.352934 5.979299 5.704536 0.000000 10 O 6.078402 7.033922 7.151858 2.533730 0.000000 11 N 2.758013 3.245594 3.019646 2.824449 4.397990 12 C 2.479020 3.362902 4.217034 5.271057 5.006280 13 O 2.400041 1.348305 2.254775 7.165974 7.985763 14 H 1.092911 2.131774 2.646113 5.093482 6.063702 15 H 1.092008 2.164547 3.273189 6.228574 6.642936 16 H 6.305032 6.861589 6.501509 0.972137 2.808415 17 H 6.775181 7.671414 7.802289 3.253263 0.971178 18 H 3.766880 4.202487 3.817940 2.006291 4.026131 19 H 2.562991 2.589514 2.103044 3.677543 5.363161 20 H 2.671843 3.151836 4.113708 6.166102 6.016935 21 H 3.383583 4.139089 4.811105 4.915184 4.355712 22 H 2.853904 4.018726 4.975625 5.718840 5.160293 23 H 3.228806 1.879571 2.294300 7.594161 8.580618 11 12 13 14 15 11 N 0.000000 12 C 3.681647 0.000000 13 O 4.521219 3.662182 0.000000 14 H 2.476094 3.319445 3.210393 0.000000 15 H 3.776371 2.509800 2.481282 1.781166 0.000000 16 H 3.712862 6.171007 8.048713 6.033519 7.195216 17 H 5.179785 5.433556 8.542070 6.864498 7.307511 18 H 1.013199 4.470550 5.481942 3.409676 4.769096 19 H 1.015644 3.954090 3.903798 2.327575 3.650993 20 H 4.342231 1.095484 3.049672 3.700306 2.525346 21 H 3.882764 1.088433 4.486568 4.140438 3.571428 22 H 4.261087 1.098964 4.269132 3.533841 2.549871 23 H 4.976644 4.444812 0.977511 3.944431 3.439719 16 17 18 19 20 16 H 0.000000 17 H 3.353770 0.000000 18 H 2.811975 4.814994 0.000000 19 H 4.490086 6.102346 1.728322 0.000000 20 H 7.052905 6.384995 5.198698 4.384464 0.000000 21 H 5.733799 4.635628 4.488150 4.290411 1.787452 22 H 6.630454 5.613133 5.032078 4.634350 1.784173 23 H 8.425369 9.108539 5.870439 4.229869 3.783714 21 22 23 21 H 0.000000 22 H 1.778163 0.000000 23 H 5.155345 5.150825 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.935066 -0.039268 1.672908 2 15 0 -2.520393 -0.008115 0.244897 3 7 0 -1.060033 0.604637 -0.133519 4 6 0 0.074781 0.001279 -0.340643 5 7 0 1.227480 0.764444 -0.341157 6 6 0 2.471576 0.282046 -0.932608 7 6 0 3.295442 -0.458402 0.113466 8 8 0 3.054808 -1.591860 0.483010 9 8 0 -2.563353 -1.483228 -0.499940 10 8 0 -3.575484 0.834159 -0.658360 11 7 0 0.254433 -1.327366 -0.615265 12 6 0 1.197557 2.169087 0.047950 13 8 0 4.285445 0.291011 0.639013 14 1 0 2.257572 -0.413440 -1.748056 15 1 0 3.026978 1.136342 -1.325277 16 1 0 -3.391904 -1.942953 -0.282667 17 1 0 -4.167003 1.312017 -0.054255 18 1 0 -0.597796 -1.874838 -0.591734 19 1 0 1.094851 -1.771817 -0.257922 20 1 0 2.085050 2.402577 0.646218 21 1 0 0.298455 2.348480 0.634566 22 1 0 1.181734 2.825893 -0.833003 23 1 0 4.697852 -0.243127 1.346223 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6050966 0.3337349 0.3085615 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 995.3507443270 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.26357495 A.U. after 12 cycles Convg = 0.9583D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003548856 RMS 0.000969096 Step number 59 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.47D+00 RLast= 3.84D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00088 0.00162 0.00266 0.00391 0.00745 Eigenvalues --- 0.00907 0.01258 0.02710 0.03231 0.03384 Eigenvalues --- 0.03836 0.04087 0.05010 0.05589 0.06798 Eigenvalues --- 0.07214 0.07770 0.08018 0.10078 0.13194 Eigenvalues --- 0.14444 0.14885 0.15626 0.15701 0.15935 Eigenvalues --- 0.16051 0.16482 0.16531 0.16625 0.17233 Eigenvalues --- 0.17580 0.19925 0.21599 0.23401 0.24000 Eigenvalues --- 0.25125 0.26638 0.28543 0.29813 0.34181 Eigenvalues --- 0.34505 0.34748 0.34889 0.35117 0.37746 Eigenvalues --- 0.41028 0.42599 0.43548 0.49747 0.54111 Eigenvalues --- 0.58351 0.61306 0.62637 0.65588 0.69026 Eigenvalues --- 0.75590 0.76828 0.77872 0.83829 0.84134 Eigenvalues --- 0.95301 1.03246 1.316231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.766 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.76153 -0.76153 Cosine: 0.766 > 0.500 Length: 1.350 GDIIS step was calculated using 2 of the last 59 vectors. Iteration 1 RMS(Cart)= 0.07653257 RMS(Int)= 0.00242623 Iteration 2 RMS(Cart)= 0.00302172 RMS(Int)= 0.00015061 Iteration 3 RMS(Cart)= 0.00000516 RMS(Int)= 0.00015056 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015056 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81064 -0.00051 0.00049 -0.00039 0.00010 2.81074 R2 3.07701 -0.00060 -0.00040 0.00027 -0.00013 3.07688 R3 3.12382 -0.00168 -0.00107 -0.00024 -0.00131 3.12251 R4 3.06958 0.00297 0.00288 0.00214 0.00502 3.07460 R5 2.46009 0.00051 0.00016 0.00127 0.00143 2.46152 R6 2.61243 -0.00277 0.00004 -0.00207 -0.00203 2.61040 R7 2.58623 0.00233 -0.00105 -0.00072 -0.00177 2.58445 R8 2.75816 -0.00124 0.00174 -0.00165 0.00009 2.75824 R9 2.75493 0.00084 0.00016 0.00145 0.00161 2.75654 R10 2.87915 0.00125 0.00020 0.00216 0.00235 2.88150 R11 2.06530 0.00044 0.00032 0.00110 0.00142 2.06672 R12 2.06360 0.00020 -0.00026 -0.00003 -0.00029 2.06331 R13 2.29832 -0.00107 0.00060 -0.00080 -0.00019 2.29813 R14 2.54793 -0.00178 -0.00339 -0.00102 -0.00441 2.54351 R15 1.83707 -0.00016 0.00024 -0.00011 0.00013 1.83720 R16 1.83526 -0.00009 0.00036 -0.00024 0.00012 1.83537 R17 1.91467 0.00094 0.00034 0.00049 0.00083 1.91550 R18 1.91929 0.00054 0.00038 -0.00020 0.00018 1.91947 R19 2.07016 -0.00032 -0.00102 -0.00086 -0.00187 2.06829 R20 2.05684 -0.00001 0.00016 0.00052 0.00068 2.05752 R21 2.07674 -0.00026 0.00071 -0.00061 0.00011 2.07685 R22 1.84723 -0.00012 0.00029 -0.00019 0.00010 1.84733 A1 2.07267 0.00092 0.00145 0.00482 0.00628 2.07895 A2 1.98961 -0.00118 -0.00671 -0.00721 -0.01392 1.97569 A3 1.94299 0.00051 0.00051 0.00167 0.00221 1.94520 A4 1.82803 -0.00025 0.00565 0.00136 0.00705 1.83507 A5 1.83195 -0.00127 -0.00569 -0.00572 -0.01142 1.82053 A6 1.76733 0.00129 0.00560 0.00524 0.01088 1.77821 A7 2.27100 -0.00195 0.01049 -0.00638 0.00411 2.27511 A8 2.06128 0.00175 -0.00253 -0.00146 -0.00400 2.05728 A9 2.20969 -0.00038 0.00436 -0.00072 0.00363 2.21332 A10 2.01131 -0.00137 -0.00156 0.00213 0.00056 2.01187 A11 2.12754 -0.00334 -0.00151 -0.00279 -0.00510 2.12244 A12 2.11143 -0.00020 -0.00262 -0.00710 -0.01048 2.10096 A13 2.03097 0.00355 -0.00145 0.00841 0.00613 2.03710 A14 1.92125 0.00136 -0.00046 0.00670 0.00624 1.92749 A15 1.92385 -0.00088 -0.00088 -0.00092 -0.00180 1.92206 A16 1.89724 0.00023 0.00072 0.00240 0.00311 1.90035 A17 1.88483 -0.00020 0.00106 -0.00177 -0.00072 1.88411 A18 1.93057 -0.00062 0.00047 -0.00370 -0.00325 1.92732 A19 1.90618 0.00008 -0.00093 -0.00283 -0.00376 1.90242 A20 2.15862 0.00141 -0.00107 0.00241 0.00132 2.15994 A21 1.97637 -0.00135 0.00120 -0.00265 -0.00147 1.97490 A22 2.14699 -0.00005 0.00003 0.00062 0.00063 2.14762 A23 1.92137 0.00017 -0.00254 -0.00299 -0.00553 1.91585 A24 1.88059 0.00050 -0.00050 0.00118 0.00068 1.88128 A25 1.99270 0.00091 -0.00245 0.00727 0.00470 1.99740 A26 2.05201 0.00027 -0.00595 0.00930 0.00324 2.05525 A27 2.03911 -0.00064 -0.00186 0.00636 0.00435 2.04346 A28 1.91186 -0.00048 -0.00643 -0.00280 -0.00922 1.90265 A29 1.89611 0.00066 0.00294 0.00341 0.00634 1.90245 A30 1.94141 0.00003 0.00546 0.00134 0.00679 1.94820 A31 1.91745 -0.00018 -0.00006 -0.00234 -0.00239 1.91506 A32 1.89871 0.00034 0.00160 0.00248 0.00410 1.90281 A33 1.89826 -0.00036 -0.00352 -0.00214 -0.00570 1.89256 A34 1.86300 0.00024 0.00062 0.00150 0.00212 1.86512 D1 1.68455 -0.00026 0.04471 -0.00825 0.03647 1.72103 D2 -0.56011 0.00088 0.04768 -0.00328 0.04436 -0.51574 D3 -2.41398 0.00000 0.04153 -0.00748 0.03406 -2.37991 D4 0.79347 -0.00017 -0.05107 -0.04494 -0.09602 0.69744 D5 3.08720 -0.00003 -0.04944 -0.04280 -0.09230 2.99490 D6 -1.29460 -0.00102 -0.05197 -0.04673 -0.09865 -1.39325 D7 0.21052 0.00053 -0.03722 -0.01636 -0.05358 0.15694 D8 -2.05332 -0.00006 -0.03523 -0.01941 -0.05468 -2.10800 D9 2.33153 0.00014 -0.04160 -0.02099 -0.06255 2.26898 D10 -2.88296 0.00036 -0.00611 0.00763 0.00153 -2.88143 D11 0.30678 0.00073 -0.01243 0.00870 -0.00373 0.30304 D12 -2.82542 0.00019 0.02919 0.01827 0.04730 -2.77812 D13 0.13564 0.00064 -0.01617 0.00908 -0.00689 0.12875 D14 0.27345 -0.00013 0.03500 0.01725 0.05206 0.32551 D15 -3.04868 0.00032 -0.01036 0.00807 -0.00212 -3.05080 D16 -0.06802 -0.00015 -0.01296 0.00911 -0.00380 -0.07182 D17 -2.55377 -0.00068 0.00269 -0.02603 -0.02337 -2.57714 D18 3.12052 0.00014 -0.01910 0.01024 -0.00883 3.11169 D19 0.63477 -0.00039 -0.00344 -0.02491 -0.02840 0.60637 D20 -1.57195 0.00017 -0.03025 0.00249 -0.02783 -1.59978 D21 0.50545 0.00024 -0.02977 0.00392 -0.02594 0.47951 D22 2.59418 -0.00005 -0.03099 0.00139 -0.02970 2.56448 D23 1.74232 0.00007 0.01322 0.01274 0.02605 1.76837 D24 -2.46347 0.00014 0.01369 0.01416 0.02794 -2.43553 D25 -0.37474 -0.00015 0.01247 0.01163 0.02418 -0.35056 D26 2.44702 0.00006 0.10899 0.02447 0.13345 2.58047 D27 0.35240 0.00017 0.11110 0.02693 0.13803 0.49043 D28 -1.73649 0.00017 0.11027 0.02657 0.13680 -1.59969 D29 -0.86553 -0.00018 0.06603 0.01476 0.08081 -0.78472 D30 -2.96015 -0.00007 0.06814 0.01722 0.08539 -2.87476 D31 1.23413 -0.00006 0.06731 0.01686 0.08417 1.31830 D32 1.34610 -0.00036 -0.04101 -0.02269 -0.06369 1.28241 D33 -1.74403 -0.00068 -0.04419 -0.03092 -0.07510 -1.81913 D34 -0.75500 0.00002 -0.04032 -0.02444 -0.06476 -0.81976 D35 2.43806 -0.00029 -0.04350 -0.03267 -0.07617 2.36189 D36 -2.84006 0.00040 -0.04012 -0.01773 -0.05785 -2.89791 D37 0.35300 0.00009 -0.04329 -0.02596 -0.06927 0.28373 D38 3.05695 0.00070 0.00373 0.01420 0.01793 3.07488 D39 -0.03357 0.00034 0.00062 0.00597 0.00659 -0.02698 Item Value Threshold Converged? Maximum Force 0.003549 0.002500 NO RMS Force 0.000969 0.001667 YES Maximum Displacement 0.281340 0.010000 NO RMS Displacement 0.076481 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.487382 0.000000 3 N 2.687021 1.628215 0.000000 4 C 3.642839 2.663528 1.302579 0.000000 5 N 4.705830 3.869757 2.299417 1.381362 0.000000 6 C 6.036618 5.132941 3.624709 2.480316 1.459600 7 C 6.521315 5.871551 4.513057 3.301462 2.451485 8 O 6.370774 5.820832 4.707203 3.473204 3.074349 9 O 2.622761 1.652360 2.605167 3.033751 4.412514 10 O 2.574783 1.627008 2.570535 3.740889 4.795559 11 N 4.167908 3.199133 2.387903 1.367634 2.321986 12 C 4.941934 4.292498 2.734452 2.464509 1.458698 13 O 7.451889 6.911912 5.480393 4.384625 3.287381 14 H 6.244168 5.173318 3.802532 2.616830 2.103583 15 H 6.786035 5.862116 4.271309 3.305197 2.086641 16 H 2.716381 2.182249 3.455941 3.963342 5.341270 17 H 2.516378 2.134483 3.201350 4.457146 5.442256 18 H 3.779973 2.823081 2.571355 2.011251 3.219535 19 H 4.850328 4.072702 3.217162 2.048437 2.535736 20 H 5.747575 5.252086 3.730145 3.301261 2.089497 21 H 4.142905 3.724634 2.384949 2.573780 2.085074 22 H 5.474465 4.653607 3.117264 3.016510 2.125366 23 H 7.828238 7.417760 6.091459 4.988357 4.029272 6 7 8 9 10 6 C 0.000000 7 C 1.524823 0.000000 8 O 2.421728 1.216118 0.000000 9 O 5.353928 5.995766 5.702885 0.000000 10 O 6.036061 7.035795 7.142339 2.546506 0.000000 11 N 2.759599 3.253997 3.014906 2.826563 4.379342 12 C 2.484488 3.388400 4.210855 5.260716 4.976867 13 O 2.398056 1.345970 2.252985 7.216045 8.037845 14 H 1.093663 2.132879 2.666211 5.088381 5.993200 15 H 1.091855 2.163189 3.277509 6.226793 6.585777 16 H 6.293906 6.854343 6.469674 0.972206 2.867479 17 H 6.765449 7.712866 7.826071 3.243147 0.971239 18 H 3.767664 4.214656 3.818611 2.008903 4.015906 19 H 2.568583 2.597323 2.099763 3.679599 5.353011 20 H 2.640008 3.172837 4.122392 6.194590 6.029428 21 H 3.383349 4.127526 4.758682 4.945266 4.426194 22 H 2.903112 4.089880 5.007004 5.628384 4.994749 23 H 3.229109 1.879007 2.294468 7.658003 8.658610 11 12 13 14 15 11 N 0.000000 12 C 3.676758 0.000000 13 O 4.546793 3.745489 0.000000 14 H 2.477914 3.316187 3.187915 0.000000 15 H 3.777433 2.516216 2.465168 1.779272 0.000000 16 H 3.698491 6.145389 8.075374 6.024525 7.185440 17 H 5.178307 5.439605 8.647062 6.821007 7.283796 18 H 1.013639 4.465913 5.514533 3.406419 4.768188 19 H 1.015740 3.951607 3.921843 2.341877 3.656727 20 H 4.356516 1.094494 3.134106 3.661837 2.457921 21 H 3.890939 1.088791 4.529606 4.149447 3.576262 22 H 4.226808 1.099021 4.405141 3.555882 2.632038 23 H 5.009688 4.527575 0.977563 3.927727 3.425953 16 17 18 19 20 16 H 0.000000 17 H 3.368737 0.000000 18 H 2.798735 4.813302 0.000000 19 H 4.467869 6.114030 1.731086 0.000000 20 H 7.066347 6.446765 5.222813 4.402229 0.000000 21 H 5.741543 4.736147 4.504408 4.277891 1.785433 22 H 6.531323 5.474557 4.980002 4.625097 1.786031 23 H 8.461641 9.243083 5.913857 4.253787 3.881688 21 22 23 21 H 0.000000 22 H 1.774862 0.000000 23 H 5.192862 5.281766 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.001740 -0.002861 1.642574 2 15 0 -2.535124 -0.007986 0.230290 3 7 0 -1.065881 0.599566 -0.120836 4 6 0 0.072749 -0.003709 -0.311344 5 7 0 1.221764 0.762646 -0.286376 6 6 0 2.459477 0.306112 -0.910935 7 6 0 3.318423 -0.448075 0.098272 8 8 0 3.066119 -1.569231 0.496134 9 8 0 -2.556287 -1.510585 -0.456763 10 8 0 -3.552418 0.816373 -0.735475 11 7 0 0.261641 -1.330431 -0.584389 12 6 0 1.163520 2.166808 0.104440 13 8 0 4.363906 0.271749 0.545993 14 1 0 2.235274 -0.373919 -1.737609 15 1 0 2.999537 1.171922 -1.299336 16 1 0 -3.354784 -1.989132 -0.176441 17 1 0 -4.195219 1.273076 -0.168435 18 1 0 -0.586163 -1.885909 -0.572672 19 1 0 1.107345 -1.769948 -0.233194 20 1 0 2.098249 2.436426 0.605942 21 1 0 0.326311 2.310819 0.785474 22 1 0 1.021146 2.823651 -0.765120 23 1 0 4.810837 -0.270038 1.225956 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6301419 0.3307504 0.3052666 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 994.2911847341 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.26384500 A.U. after 13 cycles Convg = 0.3516D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003041311 RMS 0.000766025 Step number 60 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.41D+00 RLast= 3.98D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00080 0.00161 0.00274 0.00408 0.00694 Eigenvalues --- 0.00941 0.01293 0.02370 0.03207 0.03379 Eigenvalues --- 0.03867 0.04020 0.04964 0.05579 0.06763 Eigenvalues --- 0.07124 0.07741 0.08014 0.10060 0.13161 Eigenvalues --- 0.14418 0.14903 0.15543 0.15637 0.15938 Eigenvalues --- 0.16048 0.16483 0.16560 0.16678 0.17222 Eigenvalues --- 0.17682 0.19573 0.21163 0.22905 0.23411 Eigenvalues --- 0.24799 0.25970 0.27837 0.29598 0.34180 Eigenvalues --- 0.34506 0.34754 0.34880 0.35115 0.37486 Eigenvalues --- 0.40998 0.42407 0.43559 0.49885 0.54010 Eigenvalues --- 0.57512 0.61404 0.62525 0.64386 0.70159 Eigenvalues --- 0.74235 0.75727 0.76944 0.78093 0.83912 Eigenvalues --- 0.94868 1.02834 1.320711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.715 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.74568 -0.74568 Cosine: 0.715 > 0.500 Length: 1.464 GDIIS step was calculated using 2 of the last 60 vectors. Iteration 1 RMS(Cart)= 0.05682498 RMS(Int)= 0.00150951 Iteration 2 RMS(Cart)= 0.00189619 RMS(Int)= 0.00009859 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00009858 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009858 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81074 -0.00042 0.00008 -0.00046 -0.00039 2.81036 R2 3.07688 -0.00094 -0.00010 0.00242 0.00232 3.07920 R3 3.12251 -0.00076 -0.00098 -0.00134 -0.00232 3.12019 R4 3.07460 0.00119 0.00374 -0.00014 0.00360 3.07820 R5 2.46152 -0.00025 0.00106 0.00144 0.00250 2.46402 R6 2.61040 -0.00170 -0.00152 -0.00089 -0.00241 2.60798 R7 2.58445 0.00175 -0.00132 0.00182 0.00050 2.58495 R8 2.75824 -0.00118 0.00007 -0.00270 -0.00264 2.75561 R9 2.75654 0.00072 0.00120 0.00108 0.00228 2.75882 R10 2.88150 0.00076 0.00175 0.00195 0.00370 2.88520 R11 2.06672 0.00025 0.00106 0.00055 0.00162 2.06834 R12 2.06331 0.00020 -0.00022 0.00031 0.00010 2.06340 R13 2.29813 -0.00088 -0.00015 -0.00112 -0.00127 2.29686 R14 2.54351 -0.00017 -0.00329 0.00242 -0.00088 2.54264 R15 1.83720 -0.00024 0.00010 -0.00038 -0.00029 1.83692 R16 1.83537 -0.00020 0.00009 -0.00050 -0.00042 1.83496 R17 1.91550 0.00049 0.00062 0.00004 0.00065 1.91615 R18 1.91947 0.00039 0.00014 0.00037 0.00051 1.91998 R19 2.06829 -0.00008 -0.00140 0.00024 -0.00116 2.06714 R20 2.05752 -0.00007 0.00050 -0.00007 0.00043 2.05795 R21 2.07685 -0.00032 0.00008 -0.00097 -0.00089 2.07596 R22 1.84733 -0.00016 0.00007 -0.00054 -0.00047 1.84686 A1 2.07895 0.00072 0.00468 0.00394 0.00864 2.08759 A2 1.97569 -0.00040 -0.01038 -0.00360 -0.01397 1.96172 A3 1.94520 0.00013 0.00164 0.00154 0.00323 1.94843 A4 1.83507 -0.00103 0.00525 -0.00146 0.00385 1.83892 A5 1.82053 -0.00037 -0.00852 -0.00325 -0.01177 1.80875 A6 1.77821 0.00099 0.00811 0.00264 0.01079 1.78900 A7 2.27511 -0.00304 0.00306 -0.01475 -0.01168 2.26343 A8 2.05728 0.00246 -0.00298 0.00386 0.00087 2.05815 A9 2.21332 -0.00142 0.00271 -0.00311 -0.00042 2.21290 A10 2.01187 -0.00105 0.00041 -0.00112 -0.00071 2.01116 A11 2.12244 -0.00268 -0.00380 -0.00247 -0.00669 2.11575 A12 2.10096 0.00024 -0.00781 -0.00127 -0.00947 2.09149 A13 2.03710 0.00247 0.00457 0.00596 0.01003 2.04713 A14 1.92749 0.00102 0.00465 0.00715 0.01180 1.93928 A15 1.92206 -0.00061 -0.00134 -0.00255 -0.00388 1.91818 A16 1.90035 0.00019 0.00232 0.00198 0.00430 1.90465 A17 1.88411 -0.00038 -0.00054 -0.00207 -0.00261 1.88150 A18 1.92732 -0.00033 -0.00242 -0.00394 -0.00642 1.92090 A19 1.90242 0.00009 -0.00280 -0.00073 -0.00356 1.89886 A20 2.15994 0.00089 0.00098 0.00501 0.00594 2.16588 A21 1.97490 -0.00083 -0.00110 -0.00377 -0.00491 1.96999 A22 2.14762 -0.00005 0.00047 -0.00103 -0.00061 2.14701 A23 1.91585 0.00004 -0.00412 -0.00182 -0.00595 1.90990 A24 1.88128 0.00018 0.00051 0.00023 0.00074 1.88201 A25 1.99740 0.00057 0.00350 -0.00094 0.00252 1.99992 A26 2.05525 -0.00025 0.00242 -0.00476 -0.00239 2.05286 A27 2.04346 -0.00027 0.00324 -0.00380 -0.00061 2.04285 A28 1.90265 0.00004 -0.00687 0.00300 -0.00386 1.89879 A29 1.90245 0.00023 0.00473 -0.00077 0.00395 1.90640 A30 1.94820 -0.00019 0.00506 -0.00216 0.00290 1.95110 A31 1.91506 -0.00017 -0.00178 -0.00126 -0.00303 1.91203 A32 1.90281 0.00015 0.00306 0.00071 0.00379 1.90659 A33 1.89256 -0.00005 -0.00425 0.00044 -0.00384 1.88872 A34 1.86512 0.00007 0.00158 -0.00031 0.00127 1.86640 D1 1.72103 -0.00028 0.02720 -0.04525 -0.01804 1.70298 D2 -0.51574 0.00067 0.03308 -0.04201 -0.00896 -0.52470 D3 -2.37991 0.00008 0.02540 -0.04322 -0.01781 -2.39772 D4 0.69744 -0.00011 -0.07160 -0.01964 -0.09127 0.60618 D5 2.99490 -0.00030 -0.06882 -0.01830 -0.08716 2.90774 D6 -1.39325 -0.00067 -0.07356 -0.02134 -0.09483 -1.48808 D7 0.15694 0.00038 -0.03995 0.00780 -0.03217 0.12478 D8 -2.10800 -0.00034 -0.04077 0.00417 -0.03665 -2.14466 D9 2.26898 0.00054 -0.04664 0.00585 -0.04074 2.22824 D10 -2.88143 0.00028 0.00114 0.02332 0.02445 -2.85698 D11 0.30304 0.00061 -0.00278 0.03432 0.03154 0.33458 D12 -2.77812 0.00011 0.03527 0.00046 0.03550 -2.74263 D13 0.12875 0.00054 -0.00513 0.01260 0.00771 0.13646 D14 0.32551 -0.00021 0.03882 -0.00935 0.02923 0.35474 D15 -3.05080 0.00023 -0.00158 0.00279 0.00144 -3.04936 D16 -0.07182 -0.00032 -0.00283 -0.01193 -0.01475 -0.08657 D17 -2.57714 -0.00030 -0.01742 0.00357 -0.01387 -2.59101 D18 3.11169 -0.00008 -0.00659 -0.00128 -0.00786 3.10383 D19 0.60637 -0.00005 -0.02118 0.01422 -0.00698 0.59939 D20 -1.59978 0.00044 -0.02075 0.01471 -0.00612 -1.60590 D21 0.47951 0.00022 -0.01934 0.01503 -0.00442 0.47510 D22 2.56448 0.00008 -0.02214 0.01382 -0.00846 2.55602 D23 1.76837 0.00028 0.01943 0.00387 0.02343 1.79180 D24 -2.43553 0.00006 0.02084 0.00419 0.02513 -2.41040 D25 -0.35056 -0.00008 0.01803 0.00298 0.02109 -0.32947 D26 2.58047 0.00003 0.09951 -0.00196 0.09758 2.67805 D27 0.49043 0.00008 0.10292 -0.00175 0.10121 0.59164 D28 -1.59969 0.00011 0.10201 -0.00044 0.10158 -1.49811 D29 -0.78472 -0.00022 0.06026 0.00856 0.06880 -0.71592 D30 -2.87476 -0.00017 0.06368 0.00877 0.07243 -2.80233 D31 1.31830 -0.00013 0.06276 0.01008 0.07280 1.39110 D32 1.28241 -0.00033 -0.04749 -0.01509 -0.06256 1.21985 D33 -1.81913 -0.00056 -0.05600 -0.02069 -0.07669 -1.89582 D34 -0.81976 0.00005 -0.04829 -0.01494 -0.06321 -0.88297 D35 2.36189 -0.00018 -0.05680 -0.02055 -0.07734 2.28455 D36 -2.89791 0.00036 -0.04314 -0.01052 -0.05368 -2.95160 D37 0.28373 0.00013 -0.05165 -0.01613 -0.06781 0.21592 D38 3.07488 0.00056 0.01337 0.01484 0.02819 3.10307 D39 -0.02698 0.00031 0.00492 0.00912 0.01406 -0.01292 Item Value Threshold Converged? Maximum Force 0.003041 0.002500 NO RMS Force 0.000766 0.001667 YES Maximum Displacement 0.248608 0.010000 NO RMS Displacement 0.056730 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.487177 0.000000 3 N 2.694702 1.629441 0.000000 4 C 3.638773 2.658699 1.303903 0.000000 5 N 4.698721 3.865069 2.300037 1.380086 0.000000 6 C 6.028680 5.121064 3.615757 2.473341 1.458204 7 C 6.541256 5.880688 4.531166 3.310169 2.461972 8 O 6.362978 5.808265 4.707268 3.465851 3.064883 9 O 2.609454 1.651131 2.608986 3.030417 4.408811 10 O 2.579050 1.628914 2.561199 3.735034 4.793825 11 N 4.161569 3.191543 2.389068 1.367897 2.320604 12 C 4.924452 4.278903 2.724349 2.457761 1.459902 13 O 7.535892 6.970353 5.543801 4.425916 3.330918 14 H 6.226782 5.148768 3.778096 2.602906 2.100245 15 H 6.779132 5.853004 4.262411 3.300675 2.088572 16 H 2.667703 2.176902 3.449769 3.937933 5.313295 17 H 2.520585 2.136570 3.207649 4.462687 5.456491 18 H 3.775157 2.816833 2.574980 2.013337 3.219401 19 H 4.842161 4.064143 3.219694 2.047454 2.530699 20 H 5.784884 5.273760 3.747523 3.311771 2.087293 21 H 4.149440 3.758807 2.432731 2.592810 2.089134 22 H 5.374898 4.558086 3.026688 2.969954 2.128094 23 H 7.938409 7.495385 6.172149 5.040584 4.077102 6 7 8 9 10 6 C 0.000000 7 C 1.526782 0.000000 8 O 2.426711 1.215447 0.000000 9 O 5.341877 5.986821 5.675834 0.000000 10 O 6.020081 7.040083 7.128012 2.558133 0.000000 11 N 2.754199 3.248518 3.002217 2.815947 4.369768 12 C 2.491973 3.419250 4.212499 5.251247 4.967521 13 O 2.395486 1.345506 2.251622 7.239092 8.087811 14 H 1.094518 2.133269 2.689401 5.069775 5.957249 15 H 1.091907 2.160313 3.280659 6.220847 6.573494 16 H 6.259563 6.806974 6.394076 0.972055 2.922986 17 H 6.766036 7.736557 7.823922 3.238724 0.971018 18 H 3.762053 4.209840 3.805770 1.995792 4.006569 19 H 2.567938 2.588351 2.085043 3.664119 5.343570 20 H 2.623287 3.210491 4.144759 6.209641 6.039591 21 H 3.381688 4.125065 4.719241 4.973696 4.491637 22 H 2.946216 4.154141 5.034993 5.557210 4.891979 23 H 3.228931 1.879276 2.294035 7.692404 8.726300 11 12 13 14 15 11 N 0.000000 12 C 3.672730 0.000000 13 O 4.556704 3.833245 0.000000 14 H 2.473895 3.313794 3.162231 0.000000 15 H 3.775001 2.528220 2.445802 1.777749 0.000000 16 H 3.660362 6.114742 8.060917 5.993019 7.162738 17 H 5.173475 5.451247 8.727923 6.798302 7.290265 18 H 1.013985 4.461395 5.527334 3.399382 4.765556 19 H 1.016010 3.946955 3.921509 2.356043 3.656994 20 H 4.366907 1.093881 3.235736 3.635759 2.413560 21 H 3.898458 1.089020 4.585404 4.153229 3.581384 22 H 4.198219 1.098550 4.530498 3.574069 2.709126 23 H 5.026955 4.620488 0.977317 3.905979 3.408082 16 17 18 19 20 16 H 0.000000 17 H 3.394859 0.000000 18 H 2.758799 4.802956 0.000000 19 H 4.412854 6.109733 1.731288 0.000000 20 H 7.058546 6.486057 5.238513 4.414690 0.000000 21 H 5.741737 4.819949 4.518253 4.263652 1.783211 22 H 6.449736 5.389254 4.937443 4.614473 1.787554 23 H 8.452423 9.343824 5.935522 4.258177 3.999191 21 22 23 21 H 0.000000 22 H 1.772207 0.000000 23 H 5.252792 5.406896 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.020247 -0.021390 1.625343 2 15 0 -2.539096 -0.014486 0.218167 3 7 0 -1.075616 0.612110 -0.129225 4 6 0 0.069076 0.010721 -0.297083 5 7 0 1.215566 0.777195 -0.244987 6 6 0 2.449626 0.335790 -0.884220 7 6 0 3.324185 -0.448395 0.091107 8 8 0 3.053053 -1.556846 0.509599 9 8 0 -2.540189 -1.522371 -0.454525 10 8 0 -3.550585 0.808036 -0.758413 11 7 0 0.265298 -1.313593 -0.577852 12 6 0 1.135271 2.177469 0.160106 13 8 0 4.422391 0.230104 0.470542 14 1 0 2.217679 -0.321226 -1.728318 15 1 0 2.991876 1.207705 -1.255688 16 1 0 -3.293436 -2.030191 -0.108648 17 1 0 -4.221586 1.234032 -0.200595 18 1 0 -0.579643 -1.874161 -0.579764 19 1 0 1.109199 -1.751135 -0.219156 20 1 0 2.095098 2.474840 0.592400 21 1 0 0.349226 2.290751 0.905267 22 1 0 0.901292 2.834698 -0.688491 23 1 0 4.895663 -0.331787 1.115089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6433339 0.3297783 0.3038676 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 994.0658162572 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.26404371 A.U. after 13 cycles Convg = 0.3659D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001172261 RMS 0.000283597 Step number 61 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.23D+00 RLast= 3.33D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00087 0.00159 0.00274 0.00419 0.00607 Eigenvalues --- 0.00916 0.01310 0.02121 0.03072 0.03378 Eigenvalues --- 0.03847 0.04014 0.04907 0.05585 0.06696 Eigenvalues --- 0.07117 0.07724 0.08010 0.10112 0.13105 Eigenvalues --- 0.14399 0.14940 0.15524 0.15673 0.15940 Eigenvalues --- 0.16043 0.16485 0.16552 0.16674 0.17236 Eigenvalues --- 0.17716 0.19870 0.21031 0.22363 0.23392 Eigenvalues --- 0.24833 0.26180 0.27905 0.29563 0.34178 Eigenvalues --- 0.34507 0.34753 0.34859 0.35106 0.37413 Eigenvalues --- 0.41059 0.42312 0.43580 0.49878 0.54237 Eigenvalues --- 0.56178 0.61433 0.62191 0.63863 0.69973 Eigenvalues --- 0.73898 0.75866 0.76989 0.78187 0.83912 Eigenvalues --- 0.94828 1.02993 1.308481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.316 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.49744 -0.70450 0.20706 Cosine: 0.861 > 0.500 Length: 1.252 GDIIS step was calculated using 3 of the last 61 vectors. Iteration 1 RMS(Cart)= 0.02270297 RMS(Int)= 0.00023782 Iteration 2 RMS(Cart)= 0.00035532 RMS(Int)= 0.00002472 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002472 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81036 0.00018 -0.00021 0.00019 -0.00002 2.81034 R2 3.07920 -0.00072 0.00118 -0.00144 -0.00026 3.07894 R3 3.12019 0.00049 -0.00088 0.00032 -0.00056 3.11962 R4 3.07820 -0.00040 0.00075 -0.00022 0.00053 3.07873 R5 2.46402 -0.00040 0.00095 -0.00059 0.00036 2.46438 R6 2.60798 -0.00072 -0.00078 -0.00037 -0.00115 2.60684 R7 2.58495 0.00117 0.00061 0.00037 0.00098 2.58593 R8 2.75561 -0.00051 -0.00133 -0.00129 -0.00262 2.75299 R9 2.75882 0.00031 0.00080 0.00046 0.00126 2.76007 R10 2.88520 0.00011 0.00135 0.00032 0.00168 2.88688 R11 2.06834 0.00007 0.00051 0.00070 0.00121 2.06955 R12 2.06340 0.00004 0.00011 -0.00012 -0.00002 2.06339 R13 2.29686 -0.00018 -0.00059 0.00017 -0.00042 2.29645 R14 2.54264 0.00033 0.00048 -0.00058 -0.00010 2.54254 R15 1.83692 -0.00004 -0.00017 -0.00001 -0.00018 1.83674 R16 1.83496 -0.00001 -0.00023 -0.00003 -0.00026 1.83470 R17 1.91615 0.00019 0.00015 0.00002 0.00018 1.91633 R18 1.91998 0.00028 0.00022 0.00019 0.00041 1.92039 R19 2.06714 0.00002 -0.00019 0.00029 0.00010 2.06724 R20 2.05795 0.00006 0.00008 0.00026 0.00034 2.05829 R21 2.07596 -0.00021 -0.00047 -0.00065 -0.00112 2.07484 R22 1.84686 0.00006 -0.00025 0.00016 -0.00009 1.84677 A1 2.08759 0.00000 0.00300 -0.00183 0.00116 2.08875 A2 1.96172 0.00015 -0.00407 0.00197 -0.00210 1.95962 A3 1.94843 -0.00011 0.00115 -0.00095 0.00019 1.94862 A4 1.83892 -0.00035 0.00045 0.00045 0.00090 1.83982 A5 1.80875 0.00031 -0.00349 0.00345 -0.00004 1.80872 A6 1.78900 -0.00001 0.00312 -0.00326 -0.00015 1.78885 A7 2.26343 -0.00054 -0.00666 0.00244 -0.00423 2.25920 A8 2.05815 0.00073 0.00126 0.00004 0.00130 2.05944 A9 2.21290 -0.00048 -0.00096 -0.00118 -0.00215 2.21075 A10 2.01116 -0.00026 -0.00047 0.00106 0.00058 2.01174 A11 2.11575 -0.00077 -0.00227 0.00094 -0.00121 2.11454 A12 2.09149 0.00000 -0.00254 -0.00173 -0.00416 2.08733 A13 2.04713 0.00078 0.00372 0.00204 0.00589 2.05303 A14 1.93928 0.00039 0.00458 0.00339 0.00796 1.94724 A15 1.91818 -0.00012 -0.00156 0.00066 -0.00089 1.91729 A16 1.90465 0.00004 0.00150 -0.00039 0.00111 1.90577 A17 1.88150 -0.00035 -0.00115 -0.00212 -0.00327 1.87823 A18 1.92090 -0.00002 -0.00252 -0.00074 -0.00328 1.91763 A19 1.89886 0.00005 -0.00099 -0.00089 -0.00190 1.89697 A20 2.16588 -0.00005 0.00268 -0.00014 0.00253 2.16841 A21 1.96999 -0.00004 -0.00214 0.00003 -0.00212 1.96787 A22 2.14701 0.00009 -0.00043 0.00019 -0.00025 2.14676 A23 1.90990 -0.00013 -0.00181 -0.00110 -0.00291 1.90699 A24 1.88201 0.00004 0.00023 0.00012 0.00034 1.88236 A25 1.99992 0.00012 0.00028 0.00231 0.00258 2.00250 A26 2.05286 -0.00022 -0.00186 0.00320 0.00134 2.05420 A27 2.04285 0.00001 -0.00120 0.00397 0.00276 2.04561 A28 1.89879 0.00007 -0.00001 0.00071 0.00069 1.89948 A29 1.90640 -0.00005 0.00065 -0.00030 0.00035 1.90675 A30 1.95110 -0.00014 0.00004 -0.00126 -0.00122 1.94988 A31 1.91203 -0.00004 -0.00101 -0.00076 -0.00177 1.91025 A32 1.90659 0.00003 0.00103 -0.00005 0.00098 1.90757 A33 1.88872 0.00013 -0.00073 0.00165 0.00093 1.88965 A34 1.86640 -0.00004 0.00019 0.00011 0.00030 1.86670 D1 1.70298 -0.00009 -0.01653 0.00421 -0.01232 1.69067 D2 -0.52470 0.00002 -0.01364 0.00249 -0.01115 -0.53585 D3 -2.39772 0.00004 -0.01591 0.00464 -0.01128 -2.40900 D4 0.60618 -0.00024 -0.02552 -0.00424 -0.02976 0.57642 D5 2.90774 -0.00040 -0.02425 -0.00483 -0.02906 2.87868 D6 -1.48808 -0.00018 -0.02675 -0.00211 -0.02887 -1.51695 D7 0.12478 0.00011 -0.00491 0.02438 0.01947 0.14424 D8 -2.14466 -0.00005 -0.00691 0.02481 0.01791 -2.12675 D9 2.22824 0.00022 -0.00731 0.02431 0.01700 2.24524 D10 -2.85698 0.00010 0.01185 -0.00215 0.00970 -2.84728 D11 0.33458 0.00025 0.01646 -0.00018 0.01628 0.35086 D12 -2.74263 -0.00001 0.00786 -0.00106 0.00685 -2.73578 D13 0.13646 0.00015 0.00526 0.00482 0.01004 0.14650 D14 0.35474 -0.00016 0.00376 -0.00287 0.00093 0.35567 D15 -3.04936 0.00001 0.00115 0.00302 0.00413 -3.04524 D16 -0.08657 -0.00018 -0.00655 0.00324 -0.00331 -0.08987 D17 -2.59101 -0.00007 -0.00206 -0.01232 -0.01438 -2.60539 D18 3.10383 -0.00006 -0.00208 0.00518 0.00310 3.10693 D19 0.59939 0.00005 0.00241 -0.01038 -0.00798 0.59141 D20 -1.60590 0.00029 0.00272 0.01185 0.01460 -1.59129 D21 0.47510 0.00002 0.00317 0.01178 0.01498 0.49008 D22 2.55602 0.00003 0.00194 0.01085 0.01281 2.56883 D23 1.79180 0.00023 0.00626 0.00665 0.01290 1.80469 D24 -2.41040 -0.00004 0.00671 0.00658 0.01328 -2.39712 D25 -0.32947 -0.00002 0.00548 0.00565 0.01110 -0.31837 D26 2.67805 -0.00010 0.02091 -0.02869 -0.00778 2.67027 D27 0.59164 -0.00006 0.02177 -0.02802 -0.00625 0.58539 D28 -1.49811 -0.00010 0.02220 -0.02909 -0.00687 -1.50498 D29 -0.71592 -0.00016 0.01749 -0.02317 -0.00568 -0.72161 D30 -2.80233 -0.00012 0.01835 -0.02249 -0.00415 -2.80648 D31 1.39110 -0.00017 0.01879 -0.02356 -0.00478 1.38632 D32 1.21985 -0.00018 -0.01793 -0.01669 -0.03462 1.18523 D33 -1.89582 -0.00028 -0.02260 -0.02013 -0.04274 -1.93856 D34 -0.88297 -0.00004 -0.01803 -0.01818 -0.03621 -0.91917 D35 2.28455 -0.00014 -0.02270 -0.02163 -0.04432 2.24023 D36 -2.95160 0.00012 -0.01472 -0.01545 -0.03018 -2.98178 D37 0.21592 0.00002 -0.01939 -0.01889 -0.03829 0.17763 D38 3.10307 0.00022 0.01031 0.00493 0.01523 3.11830 D39 -0.01292 0.00012 0.00563 0.00154 0.00718 -0.00573 Item Value Threshold Converged? Maximum Force 0.001172 0.002500 YES RMS Force 0.000284 0.001667 YES Maximum Displacement 0.115358 0.010000 NO RMS Displacement 0.022718 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.487167 0.000000 3 N 2.695482 1.629303 0.000000 4 C 3.632810 2.656133 1.304093 0.000000 5 N 4.691896 3.862768 2.300566 1.379478 0.000000 6 C 6.019569 5.116303 3.613168 2.470756 1.456818 7 C 6.534297 5.876032 4.534089 3.308327 2.468275 8 O 6.336210 5.786224 4.695745 3.452109 3.060550 9 O 2.607367 1.650833 2.609532 3.030000 4.407959 10 O 2.579449 1.629196 2.561273 3.737334 4.798233 11 N 4.154101 3.186957 2.388416 1.368416 2.320955 12 C 4.912332 4.272860 2.721338 2.454857 1.460569 13 O 7.559460 6.990498 5.570799 4.441256 3.355355 14 H 6.220880 5.144510 3.772776 2.602437 2.098886 15 H 6.773027 5.853616 4.263828 3.301704 2.088161 16 H 2.654421 2.174539 3.445878 3.927993 5.302185 17 H 2.522735 2.136971 3.200869 4.457928 5.450783 18 H 3.771598 2.814077 2.576026 2.015488 3.220676 19 H 4.838034 4.062392 3.222399 2.048899 2.530756 20 H 5.767894 5.265361 3.744351 3.308888 2.088414 21 H 4.133084 3.748024 2.427748 2.587406 2.090100 22 H 5.367704 4.556179 3.023658 2.968409 2.127366 23 H 7.969081 7.519790 6.203968 5.058521 4.103688 6 7 8 9 10 6 C 0.000000 7 C 1.527670 0.000000 8 O 2.428933 1.215227 0.000000 9 O 5.338226 5.975024 5.648814 0.000000 10 O 6.022330 7.041735 7.111913 2.557966 0.000000 11 N 2.752504 3.237414 2.982369 2.811980 4.368639 12 C 2.495821 3.436881 4.214199 5.247778 4.969950 13 O 2.394527 1.345454 2.251231 7.242658 8.114135 14 H 1.095161 2.132068 2.700545 5.069465 5.955584 15 H 1.091899 2.158708 3.281838 6.223757 6.584406 16 H 6.245892 6.778872 6.346795 0.971962 2.935213 17 H 6.759298 7.732216 7.802526 3.244746 0.970880 18 H 3.760187 4.198257 3.784190 1.991558 4.003906 19 H 2.563551 2.571984 2.062584 3.661120 5.344092 20 H 2.632104 3.236415 4.153558 6.204344 6.040532 21 H 3.384725 4.143785 4.718273 4.964724 4.488322 22 H 2.947474 4.166749 5.035167 5.558571 4.899618 23 H 3.228864 1.879399 2.293853 7.696311 8.755511 11 12 13 14 15 11 N 0.000000 12 C 3.671721 0.000000 13 O 4.552927 3.882826 0.000000 14 H 2.479745 3.313087 3.146101 0.000000 15 H 3.776940 2.533537 2.436818 1.777057 0.000000 16 H 3.644957 6.101853 8.048404 5.986758 7.157209 17 H 5.169617 5.439483 8.750725 6.789829 7.289765 18 H 1.014078 4.460802 5.523550 3.403274 4.767824 19 H 1.016226 3.947037 3.908611 2.362235 3.653203 20 H 4.366547 1.093934 3.300399 3.641414 2.421460 21 H 3.893996 1.089198 4.643950 4.152029 3.586165 22 H 4.198488 1.097959 4.568979 3.567782 2.714987 23 H 5.022900 4.673165 0.977269 3.891263 3.399803 16 17 18 19 20 16 H 0.000000 17 H 3.415295 0.000000 18 H 2.743902 4.801565 0.000000 19 H 4.394597 6.107789 1.733013 0.000000 20 H 7.040687 6.471684 5.238130 4.415370 0.000000 21 H 5.721860 4.802273 4.513999 4.262788 1.782282 22 H 6.447035 5.381743 4.938273 4.614004 1.787735 23 H 8.437831 9.371786 5.931212 4.244886 4.065640 21 22 23 21 H 0.000000 22 H 1.772468 0.000000 23 H 5.318121 5.447982 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.017745 -0.033032 1.621189 2 15 0 -2.537783 -0.019353 0.213668 3 7 0 -1.079477 0.618045 -0.135182 4 6 0 0.069214 0.021234 -0.293244 5 7 0 1.212475 0.790883 -0.233614 6 6 0 2.448412 0.355129 -0.869930 7 6 0 3.321142 -0.450293 0.091013 8 8 0 3.033598 -1.551931 0.515855 9 8 0 -2.530286 -1.526603 -0.459675 10 8 0 -3.556698 0.796962 -0.760869 11 7 0 0.270231 -1.302105 -0.577725 12 6 0 1.120541 2.188129 0.181731 13 8 0 4.445543 0.199924 0.441992 14 1 0 2.219167 -0.287103 -1.726879 15 1 0 2.997043 1.229825 -1.225111 16 1 0 -3.264730 -2.045943 -0.091452 17 1 0 -4.220404 1.231092 -0.200841 18 1 0 -0.572183 -1.866532 -0.588440 19 1 0 1.117080 -1.738054 -0.223450 20 1 0 2.073943 2.487727 0.626656 21 1 0 0.327051 2.291615 0.920660 22 1 0 0.891325 2.849285 -0.664346 23 1 0 4.924694 -0.377138 1.068465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6458718 0.3299318 0.3037597 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 994.2213481435 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.26409507 A.U. after 12 cycles Convg = 0.3510D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000918987 RMS 0.000218950 Step number 62 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.21D+00 RLast= 1.24D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00076 0.00141 0.00265 0.00417 0.00635 Eigenvalues --- 0.00894 0.01294 0.01851 0.02957 0.03382 Eigenvalues --- 0.03845 0.04074 0.04927 0.05589 0.06764 Eigenvalues --- 0.07109 0.07729 0.08013 0.10192 0.13045 Eigenvalues --- 0.14403 0.14961 0.15670 0.15691 0.15956 Eigenvalues --- 0.16070 0.16484 0.16569 0.16741 0.17302 Eigenvalues --- 0.17671 0.19958 0.21842 0.22180 0.23634 Eigenvalues --- 0.24862 0.26245 0.28010 0.31659 0.34176 Eigenvalues --- 0.34509 0.34807 0.35016 0.35218 0.37301 Eigenvalues --- 0.41036 0.42297 0.43743 0.49904 0.53823 Eigenvalues --- 0.56806 0.61401 0.62338 0.63924 0.69695 Eigenvalues --- 0.75328 0.76686 0.77501 0.79924 0.83912 Eigenvalues --- 0.94887 1.03359 1.326701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.13734 0.06409 -0.45998 0.56192 -0.45459 DIIS coeff's: 0.15123 Cosine: 0.707 > 0.500 Length: 1.234 GDIIS step was calculated using 6 of the last 62 vectors. Iteration 1 RMS(Cart)= 0.02025589 RMS(Int)= 0.00025712 Iteration 2 RMS(Cart)= 0.00037043 RMS(Int)= 0.00001450 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001450 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81034 0.00036 -0.00008 0.00012 0.00004 2.81038 R2 3.07894 -0.00029 0.00064 -0.00024 0.00040 3.07934 R3 3.11962 0.00075 -0.00070 0.00054 -0.00017 3.11946 R4 3.07873 -0.00065 0.00030 -0.00065 -0.00035 3.07838 R5 2.46438 0.00010 0.00038 -0.00022 0.00016 2.46453 R6 2.60684 0.00026 -0.00021 -0.00011 -0.00032 2.60652 R7 2.58593 0.00012 0.00058 0.00076 0.00134 2.58727 R8 2.75299 -0.00004 -0.00073 -0.00084 -0.00157 2.75142 R9 2.76007 -0.00004 0.00031 -0.00008 0.00023 2.76030 R10 2.88688 0.00005 0.00068 0.00006 0.00074 2.88762 R11 2.06955 -0.00004 0.00023 0.00034 0.00056 2.07012 R12 2.06339 -0.00000 0.00006 0.00000 0.00006 2.06345 R13 2.29645 0.00008 -0.00023 0.00005 -0.00018 2.29626 R14 2.54254 0.00034 0.00030 0.00027 0.00057 2.54311 R15 1.83674 0.00010 -0.00009 0.00001 -0.00008 1.83666 R16 1.83470 0.00009 -0.00011 -0.00005 -0.00016 1.83454 R17 1.91633 0.00000 0.00006 0.00002 0.00009 1.91642 R18 1.92039 0.00005 0.00025 0.00037 0.00061 1.92100 R19 2.06724 0.00007 0.00000 0.00008 0.00008 2.06732 R20 2.05829 -0.00015 -0.00004 -0.00026 -0.00031 2.05798 R21 2.07484 0.00009 -0.00020 0.00020 0.00001 2.07485 R22 1.84677 0.00012 -0.00012 0.00010 -0.00002 1.84675 A1 2.08875 -0.00019 0.00088 -0.00110 -0.00023 2.08853 A2 1.95962 0.00013 -0.00146 0.00160 0.00014 1.95976 A3 1.94862 0.00000 0.00049 -0.00017 0.00032 1.94894 A4 1.83982 0.00014 0.00044 -0.00050 -0.00005 1.83977 A5 1.80872 0.00019 -0.00111 0.00178 0.00067 1.80939 A6 1.78885 -0.00028 0.00080 -0.00177 -0.00096 1.78789 A7 2.25920 0.00056 -0.00269 0.00033 -0.00236 2.25684 A8 2.05944 0.00016 0.00116 0.00038 0.00154 2.06098 A9 2.21075 -0.00025 -0.00056 -0.00017 -0.00073 2.21002 A10 2.01174 0.00009 -0.00074 -0.00021 -0.00095 2.01079 A11 2.11454 0.00037 -0.00100 0.00023 -0.00070 2.11384 A12 2.08733 0.00053 -0.00054 -0.00006 -0.00054 2.08678 A13 2.05303 -0.00092 0.00128 -0.00189 -0.00054 2.05248 A14 1.94724 0.00049 0.00242 0.00204 0.00446 1.95170 A15 1.91729 -0.00006 -0.00091 -0.00010 -0.00101 1.91627 A16 1.90577 -0.00017 0.00055 -0.00015 0.00040 1.90616 A17 1.87823 -0.00017 -0.00060 -0.00091 -0.00150 1.87673 A18 1.91763 -0.00015 -0.00124 -0.00043 -0.00168 1.91595 A19 1.89697 0.00006 -0.00029 -0.00053 -0.00082 1.89614 A20 2.16841 -0.00011 0.00149 0.00047 0.00195 2.17037 A21 1.96787 0.00019 -0.00106 0.00014 -0.00093 1.96694 A22 2.14676 -0.00008 -0.00038 -0.00056 -0.00095 2.14581 A23 1.90699 -0.00011 -0.00081 -0.00011 -0.00093 1.90606 A24 1.88236 0.00001 0.00004 -0.00002 0.00002 1.88237 A25 2.00250 -0.00016 -0.00114 -0.00066 -0.00177 2.00074 A26 2.05420 -0.00025 -0.00289 -0.00271 -0.00557 2.04863 A27 2.04561 0.00009 -0.00185 -0.00034 -0.00215 2.04346 A28 1.89948 -0.00001 0.00023 -0.00116 -0.00094 1.89855 A29 1.90675 -0.00028 -0.00003 -0.00042 -0.00046 1.90629 A30 1.94988 0.00014 -0.00016 0.00129 0.00113 1.95101 A31 1.91025 0.00017 -0.00024 0.00049 0.00025 1.91050 A32 1.90757 -0.00010 0.00030 -0.00031 -0.00002 1.90755 A33 1.88965 0.00008 -0.00009 0.00013 0.00003 1.88969 A34 1.86670 -0.00003 -0.00007 -0.00015 -0.00022 1.86648 D1 1.69067 -0.00003 -0.00722 -0.00141 -0.00863 1.68204 D2 -0.53585 -0.00018 -0.00628 -0.00231 -0.00860 -0.54444 D3 -2.40900 0.00001 -0.00691 -0.00086 -0.00777 -2.41677 D4 0.57642 -0.00021 -0.01062 -0.00218 -0.01280 0.56362 D5 2.87868 -0.00025 -0.01019 -0.00284 -0.01304 2.86564 D6 -1.51695 -0.00011 -0.01096 -0.00171 -0.01267 -1.52961 D7 0.14424 -0.00001 0.00459 0.01359 0.01817 0.16242 D8 -2.12675 0.00009 0.00396 0.01380 0.01776 -2.10899 D9 2.24524 -0.00002 0.00357 0.01435 0.01792 2.26317 D10 -2.84728 0.00006 0.00619 0.00520 0.01140 -2.83588 D11 0.35086 0.00006 0.00943 0.00517 0.01460 0.36545 D12 -2.73578 0.00010 0.00289 0.00847 0.01137 -2.72441 D13 0.14650 -0.00013 0.00292 0.00048 0.00339 0.14989 D14 0.35567 0.00008 0.00001 0.00850 0.00852 0.36419 D15 -3.04524 -0.00015 0.00004 0.00051 0.00054 -3.04469 D16 -0.08987 -0.00015 -0.00690 0.00042 -0.00649 -0.09636 D17 -2.60539 0.00031 0.00229 0.00618 0.00848 -2.59691 D18 3.10693 -0.00014 -0.00379 0.00037 -0.00343 3.10349 D19 0.59141 0.00032 0.00539 0.00613 0.01153 0.60294 D20 -1.59129 -0.00010 0.00149 -0.00530 -0.00379 -1.59508 D21 0.49008 -0.00005 0.00169 -0.00520 -0.00350 0.48658 D22 2.56883 -0.00012 0.00112 -0.00600 -0.00487 2.56396 D23 1.80469 -0.00008 0.00177 0.00228 0.00404 1.80873 D24 -2.39712 -0.00003 0.00196 0.00238 0.00433 -2.39279 D25 -0.31837 -0.00010 0.00139 0.00159 0.00296 -0.31541 D26 2.67027 -0.00004 0.01011 -0.00047 0.00966 2.67993 D27 0.58539 -0.00008 0.01029 -0.00012 0.01019 0.59558 D28 -1.50498 -0.00008 0.01053 -0.00081 0.00973 -1.49525 D29 -0.72161 -0.00008 0.00983 -0.00788 0.00194 -0.71967 D30 -2.80648 -0.00012 0.01001 -0.00753 0.00246 -2.80402 D31 1.38632 -0.00012 0.01025 -0.00823 0.00201 1.38833 D32 1.18523 0.00002 -0.01039 -0.02975 -0.04014 1.14509 D33 -1.93856 -0.00006 -0.01255 -0.03284 -0.04539 -1.98395 D34 -0.91917 -0.00009 -0.01034 -0.03027 -0.04060 -0.95977 D35 2.24023 -0.00016 -0.01250 -0.03336 -0.04586 2.19438 D36 -2.98178 0.00003 -0.00895 -0.02888 -0.03783 -3.01960 D37 0.17763 -0.00005 -0.01111 -0.03197 -0.04308 0.13455 D38 3.11830 0.00008 0.00540 0.00503 0.01042 3.12873 D39 -0.00573 0.00001 0.00323 0.00197 0.00522 -0.00052 Item Value Threshold Converged? Maximum Force 0.000919 0.002500 YES RMS Force 0.000219 0.001667 YES Maximum Displacement 0.113065 0.010000 NO RMS Displacement 0.020244 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.487189 0.000000 3 N 2.695511 1.629516 0.000000 4 C 3.628342 2.654940 1.304175 0.000000 5 N 4.684863 3.861601 2.301552 1.379309 0.000000 6 C 6.013013 5.113720 3.610949 2.469394 1.455987 7 C 6.537088 5.880979 4.541363 3.313340 2.471654 8 O 6.319952 5.777035 4.689932 3.446151 3.050167 9 O 2.607431 1.650746 2.609581 3.029965 4.407933 10 O 2.579586 1.629009 2.561973 3.739619 4.803480 11 N 4.151803 3.186227 2.388686 1.369124 2.320708 12 C 4.903843 4.271696 2.722672 2.454431 1.460690 13 O 7.594376 7.019694 5.601379 4.463458 3.378870 14 H 6.213588 5.139389 3.766045 2.599080 2.097664 15 H 6.765115 5.850336 4.260232 3.299864 2.087748 16 H 2.650378 2.173786 3.444091 3.923155 5.296501 17 H 2.524368 2.136754 3.194512 4.453324 5.445599 18 H 3.769833 2.811967 2.574630 2.015046 3.219840 19 H 4.825184 4.055088 3.219138 2.046440 2.528366 20 H 5.763087 5.266692 3.748252 3.309715 2.087872 21 H 4.126126 3.750811 2.435725 2.589042 2.089757 22 H 5.353880 4.549401 3.016839 2.964810 2.128265 23 H 8.010508 7.553378 6.238197 5.082584 4.126257 6 7 8 9 10 6 C 0.000000 7 C 1.528063 0.000000 8 O 2.430442 1.215131 0.000000 9 O 5.337192 5.977498 5.643159 0.000000 10 O 6.024112 7.049327 7.107032 2.556763 0.000000 11 N 2.751898 3.239434 2.981783 2.811288 4.369133 12 C 2.494803 3.442043 4.200924 5.247947 4.976991 13 O 2.394370 1.345753 2.250834 7.259505 8.143570 14 H 1.095460 2.131505 2.713934 5.067268 5.952778 15 H 1.091932 2.157861 3.283501 6.222927 6.586334 16 H 6.239806 6.773774 6.331113 0.971920 2.939661 17 H 6.752022 7.733169 7.790671 3.249999 0.970795 18 H 3.759508 4.200835 3.784741 1.989247 4.000956 19 H 2.568812 2.575499 2.063079 3.655408 5.341065 20 H 2.629572 3.241461 4.139410 6.205629 6.048909 21 H 3.383069 4.148170 4.699109 4.967229 4.501260 22 H 2.948255 4.172195 5.026890 5.555752 4.901223 23 H 3.228908 1.879506 2.292935 7.716005 8.788353 11 12 13 14 15 11 N 0.000000 12 C 3.671627 0.000000 13 O 4.561461 3.919576 0.000000 14 H 2.478760 3.310759 3.130276 0.000000 15 H 3.776398 2.532074 2.430990 1.776804 0.000000 16 H 3.638709 6.096877 8.059021 5.981509 7.152203 17 H 5.167823 5.432424 8.776576 6.780008 7.280587 18 H 1.014124 4.459780 5.533079 3.402241 4.767021 19 H 1.016550 3.943339 3.915176 2.374893 3.658831 20 H 4.367007 1.093977 3.343397 3.637976 2.416730 21 H 3.894730 1.089036 4.686381 4.149997 3.584145 22 H 4.196947 1.097962 4.598468 3.565859 2.716625 23 H 5.033023 4.708931 0.977258 3.877355 3.394671 16 17 18 19 20 16 H 0.000000 17 H 3.429227 0.000000 18 H 2.736900 4.800025 0.000000 19 H 4.380054 6.100800 1.732189 0.000000 20 H 7.036002 6.466539 5.238251 4.412195 0.000000 21 H 5.718178 4.800627 4.514073 4.255171 1.782342 22 H 6.441422 5.367381 4.934947 4.612666 1.787762 23 H 8.450630 9.402788 5.943027 4.251258 4.106779 21 22 23 21 H 0.000000 22 H 1.772362 0.000000 23 H 5.361314 5.476818 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.019122 -0.035394 1.617362 2 15 0 -2.540258 -0.021110 0.209450 3 7 0 -1.083732 0.620276 -0.140518 4 6 0 0.066889 0.024777 -0.289935 5 7 0 1.209904 0.793622 -0.220033 6 6 0 2.445762 0.364158 -0.858872 7 6 0 3.323996 -0.448372 0.091640 8 8 0 3.024442 -1.537391 0.539803 9 8 0 -2.528853 -1.528536 -0.463230 10 8 0 -3.562526 0.790366 -0.765303 11 7 0 0.270606 -1.298042 -0.578288 12 6 0 1.115137 2.189183 0.200733 13 8 0 4.473998 0.178861 0.400069 14 1 0 2.216265 -0.271758 -1.720831 15 1 0 2.993355 1.241758 -1.208552 16 1 0 -3.254620 -2.052914 -0.085183 17 1 0 -4.217662 1.236146 -0.204484 18 1 0 -0.572080 -1.862048 -0.593287 19 1 0 1.111970 -1.732822 -0.208897 20 1 0 2.069380 2.488992 0.643815 21 1 0 0.323901 2.287064 0.942598 22 1 0 0.881479 2.853729 -0.641468 23 1 0 4.960220 -0.404205 1.015418 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6534065 0.3291219 0.3031039 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 994.0281986639 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.26412296 A.U. after 12 cycles Convg = 0.3829D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001137412 RMS 0.000237147 Step number 63 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.29D+00 RLast= 1.18D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00056 0.00107 0.00253 0.00433 0.00661 Eigenvalues --- 0.00920 0.01293 0.01784 0.02742 0.03406 Eigenvalues --- 0.03892 0.04051 0.04933 0.05609 0.06755 Eigenvalues --- 0.07139 0.07716 0.08040 0.10234 0.12984 Eigenvalues --- 0.14440 0.14985 0.15644 0.15706 0.16047 Eigenvalues --- 0.16124 0.16478 0.16574 0.16712 0.17255 Eigenvalues --- 0.17634 0.19623 0.21535 0.22537 0.23566 Eigenvalues --- 0.24878 0.26312 0.29155 0.29929 0.34175 Eigenvalues --- 0.34512 0.34826 0.34936 0.35155 0.37505 Eigenvalues --- 0.41007 0.42540 0.43678 0.49881 0.53440 Eigenvalues --- 0.56874 0.61467 0.62486 0.66227 0.69641 Eigenvalues --- 0.75520 0.76666 0.77465 0.79724 0.83920 Eigenvalues --- 0.94854 1.02905 1.412181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.444 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.45122 -1.03817 -0.70247 0.35963 -0.07021 Cosine: 0.952 > 0.500 Length: 1.387 GDIIS step was calculated using 5 of the last 63 vectors. Iteration 1 RMS(Cart)= 0.04673585 RMS(Int)= 0.00131786 Iteration 2 RMS(Cart)= 0.00190982 RMS(Int)= 0.00004471 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00004470 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004470 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81038 0.00033 0.00017 -0.00002 0.00015 2.81053 R2 3.07934 -0.00009 -0.00020 -0.00024 -0.00045 3.07889 R3 3.11946 0.00074 0.00011 -0.00010 0.00001 3.11946 R4 3.07838 -0.00061 -0.00098 -0.00020 -0.00119 3.07719 R5 2.46453 0.00010 -0.00025 -0.00027 -0.00052 2.46402 R6 2.60652 0.00013 -0.00038 -0.00047 -0.00085 2.60566 R7 2.58727 -0.00001 0.00208 0.00090 0.00298 2.59025 R8 2.75142 0.00036 -0.00259 0.00038 -0.00221 2.74921 R9 2.76030 -0.00007 0.00031 0.00010 0.00041 2.76071 R10 2.88762 -0.00011 0.00087 0.00001 0.00087 2.88849 R11 2.07012 -0.00005 0.00095 0.00035 0.00130 2.07142 R12 2.06345 -0.00004 0.00004 0.00003 0.00007 2.06352 R13 2.29626 0.00003 -0.00008 -0.00037 -0.00045 2.29581 R14 2.54311 0.00020 0.00072 0.00011 0.00084 2.54394 R15 1.83666 0.00017 -0.00010 0.00015 0.00005 1.83672 R16 1.83454 0.00016 -0.00021 0.00011 -0.00010 1.83443 R17 1.91642 0.00005 0.00007 0.00028 0.00034 1.91676 R18 1.92100 -0.00008 0.00092 -0.00004 0.00088 1.92188 R19 2.06732 0.00003 0.00036 -0.00004 0.00033 2.06765 R20 2.05798 0.00000 -0.00038 -0.00001 -0.00039 2.05759 R21 2.07485 0.00007 -0.00019 0.00014 -0.00005 2.07480 R22 1.84675 0.00011 0.00007 0.00007 0.00015 1.84690 A1 2.08853 -0.00031 -0.00191 -0.00154 -0.00345 2.08508 A2 1.95976 0.00004 0.00240 0.00022 0.00263 1.96239 A3 1.94894 0.00009 -0.00024 0.00107 0.00083 1.94977 A4 1.83977 0.00047 -0.00032 0.00125 0.00093 1.84069 A5 1.80939 0.00010 0.00357 0.00007 0.00364 1.81303 A6 1.78789 -0.00040 -0.00382 -0.00104 -0.00486 1.78303 A7 2.25684 0.00114 -0.00151 0.00189 0.00038 2.25722 A8 2.06098 -0.00027 0.00224 0.00136 0.00359 2.06458 A9 2.21002 0.00026 -0.00158 -0.00039 -0.00196 2.20806 A10 2.01079 0.00002 -0.00090 -0.00092 -0.00182 2.00897 A11 2.11384 0.00052 0.00007 -0.00037 -0.00039 2.11346 A12 2.08678 0.00025 -0.00050 -0.00033 -0.00090 2.08588 A13 2.05248 -0.00078 -0.00083 -0.00175 -0.00265 2.04983 A14 1.95170 0.00028 0.00678 0.00345 0.01022 1.96192 A15 1.91627 0.00005 -0.00084 0.00033 -0.00050 1.91577 A16 1.90616 -0.00007 0.00001 0.00150 0.00150 1.90766 A17 1.87673 -0.00018 -0.00283 -0.00259 -0.00543 1.87130 A18 1.91595 -0.00007 -0.00216 -0.00086 -0.00303 1.91292 A19 1.89614 -0.00000 -0.00121 -0.00204 -0.00327 1.89288 A20 2.17037 -0.00043 0.00225 -0.00041 0.00181 2.17218 A21 1.96694 0.00027 -0.00091 -0.00018 -0.00111 1.96583 A22 2.14581 0.00016 -0.00127 0.00067 -0.00063 2.14518 A23 1.90606 -0.00011 -0.00121 0.00013 -0.00109 1.90498 A24 1.88237 0.00008 -0.00000 0.00100 0.00100 1.88338 A25 2.00074 -0.00020 -0.00190 -0.00298 -0.00508 1.99565 A26 2.04863 -0.00010 -0.00661 -0.00348 -0.01030 2.03833 A27 2.04346 0.00005 -0.00150 -0.00271 -0.00447 2.03899 A28 1.89855 0.00014 -0.00060 0.00140 0.00080 1.89934 A29 1.90629 -0.00017 -0.00121 -0.00009 -0.00131 1.90499 A30 1.95101 -0.00001 0.00077 -0.00066 0.00011 1.95112 A31 1.91050 0.00006 0.00034 0.00011 0.00045 1.91095 A32 1.90755 -0.00010 -0.00043 -0.00052 -0.00094 1.90661 A33 1.88969 0.00007 0.00115 -0.00025 0.00090 1.89058 A34 1.86648 -0.00004 -0.00041 -0.00029 -0.00069 1.86579 D1 1.68204 -0.00001 -0.00982 0.00503 -0.00480 1.67724 D2 -0.54444 -0.00026 -0.01137 0.00477 -0.00660 -0.55104 D3 -2.41677 -0.00001 -0.00839 0.00545 -0.00294 -2.41971 D4 0.56362 -0.00017 -0.01120 0.00075 -0.01044 0.55317 D5 2.86564 -0.00017 -0.01218 -0.00010 -0.01228 2.85336 D6 -1.52961 -0.00006 -0.00979 0.00000 -0.00979 -1.53940 D7 0.16242 -0.00006 0.03996 0.00609 0.04606 0.20848 D8 -2.10899 0.00020 0.03994 0.00728 0.04722 -2.06177 D9 2.26317 -0.00020 0.04043 0.00627 0.04670 2.30987 D10 -2.83588 -0.00004 0.01357 0.00107 0.01464 -2.82125 D11 0.36545 -0.00010 0.01852 0.00005 0.01857 0.38402 D12 -2.72441 0.00000 0.01237 0.00685 0.01924 -2.70517 D13 0.14989 -0.00019 0.00635 -0.00411 0.00223 0.15212 D14 0.36419 0.00007 0.00795 0.00776 0.01572 0.37991 D15 -3.04469 -0.00013 0.00193 -0.00320 -0.00129 -3.04598 D16 -0.09636 -0.00007 -0.00678 -0.00560 -0.01229 -0.10865 D17 -2.59691 0.00026 0.00873 0.00890 0.01757 -2.57934 D18 3.10349 -0.00012 -0.00205 -0.00665 -0.00863 3.09486 D19 0.60294 0.00021 0.01346 0.00785 0.02123 0.62417 D20 -1.59508 -0.00007 0.00035 -0.00399 -0.00363 -1.59871 D21 0.48658 -0.00009 0.00057 -0.00481 -0.00423 0.48235 D22 2.56396 -0.00011 -0.00141 -0.00620 -0.00761 2.55635 D23 1.80873 -0.00003 0.00624 0.00656 0.01279 1.82153 D24 -2.39279 -0.00005 0.00646 0.00573 0.01219 -2.38060 D25 -0.31541 -0.00007 0.00448 0.00434 0.00881 -0.30660 D26 2.67993 -0.00007 -0.00806 -0.00638 -0.01446 2.66547 D27 0.59558 -0.00013 -0.00740 -0.00729 -0.01470 0.58087 D28 -1.49525 -0.00010 -0.00851 -0.00651 -0.01503 -1.51029 D29 -0.71967 -0.00006 -0.01377 -0.01676 -0.03052 -0.75019 D30 -2.80402 -0.00012 -0.01311 -0.01767 -0.03077 -2.83479 D31 1.38833 -0.00010 -0.01422 -0.01689 -0.03110 1.35723 D32 1.14509 0.00002 -0.05891 -0.03158 -0.09050 1.05459 D33 -1.98395 -0.00009 -0.06660 -0.03835 -0.10496 -2.08891 D34 -0.95977 -0.00009 -0.06013 -0.03238 -0.09249 -1.05226 D35 2.19438 -0.00020 -0.06782 -0.03914 -0.10695 2.08743 D36 -3.01960 0.00006 -0.05588 -0.02797 -0.08386 -3.10346 D37 0.13455 -0.00005 -0.06357 -0.03474 -0.09832 0.03623 D38 3.12873 0.00005 0.01452 0.00841 0.02292 -3.13154 D39 -0.00052 -0.00005 0.00693 0.00176 0.00870 0.00818 Item Value Threshold Converged? Maximum Force 0.001137 0.002500 YES RMS Force 0.000237 0.001667 YES Maximum Displacement 0.266662 0.010000 NO RMS Displacement 0.046700 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.487271 0.000000 3 N 2.692672 1.629278 0.000000 4 C 3.623552 2.654715 1.303901 0.000000 5 N 4.674807 3.860997 2.303402 1.378858 0.000000 6 C 6.005836 5.111340 3.607659 2.467708 1.454817 7 C 6.551816 5.894443 4.555316 3.323322 2.479591 8 O 6.295123 5.760392 4.673887 3.431337 3.026230 9 O 2.609786 1.650749 2.610317 3.033135 4.410836 10 O 2.579842 1.628380 2.564954 3.743121 4.812056 11 N 4.154552 3.187927 2.388683 1.370701 2.320315 12 C 4.888976 4.270484 2.725488 2.453587 1.460906 13 O 7.675964 7.082400 5.663705 4.508438 3.431361 14 H 6.207389 5.134167 3.756685 2.596044 2.096806 15 H 6.753836 5.846294 4.255299 3.297714 2.087837 16 H 2.649934 2.173053 3.442760 3.921884 5.293612 17 H 2.530072 2.136857 3.178767 4.440727 5.429315 18 H 3.771546 2.809369 2.569816 2.013400 3.217641 19 H 4.810347 4.045138 3.212135 2.041981 2.524157 20 H 5.737023 5.259056 3.748005 3.307172 2.088769 21 H 4.102423 3.738189 2.429179 2.582763 2.088850 22 H 5.355298 4.564278 3.030523 2.970209 2.128515 23 H 8.104940 7.623605 6.305804 5.129688 4.175850 6 7 8 9 10 6 C 0.000000 7 C 1.528524 0.000000 8 O 2.431799 1.214892 0.000000 9 O 5.339958 5.986615 5.635645 0.000000 10 O 6.025218 7.063134 7.094535 2.551281 0.000000 11 N 2.752076 3.242577 2.979477 2.814594 4.368502 12 C 2.491986 3.454812 4.171471 5.250380 4.989704 13 O 2.394238 1.346195 2.250640 7.294555 8.201676 14 H 1.096148 2.128337 2.741072 5.070648 5.945415 15 H 1.091969 2.156083 3.284667 6.226103 6.587701 16 H 6.238535 6.777595 6.315590 0.971949 2.938226 17 H 6.731197 7.732255 7.764111 3.261794 0.970741 18 H 3.759786 4.205004 3.784826 1.988889 3.993198 19 H 2.580276 2.582437 2.064172 3.649293 5.334290 20 H 2.637407 3.258712 4.104963 6.202385 6.058366 21 H 3.383776 4.175703 4.674773 4.957802 4.499283 22 H 2.931725 4.167424 4.996138 5.574068 4.933078 23 H 3.228818 1.879480 2.291995 7.754624 8.852312 11 12 13 14 15 11 N 0.000000 12 C 3.671700 0.000000 13 O 4.573878 4.004935 0.000000 14 H 2.481301 3.305490 3.089855 0.000000 15 H 3.777040 2.528045 2.422729 1.775305 0.000000 16 H 3.638412 6.093273 8.091706 5.983634 7.151675 17 H 5.163143 5.410711 8.826810 6.755280 7.254155 18 H 1.014306 4.457085 5.546612 3.405740 4.767526 19 H 1.017016 3.937199 3.924781 2.402737 3.670907 20 H 4.365655 1.094151 3.453137 3.645380 2.430312 21 H 3.891935 1.088828 4.804053 4.144109 3.582809 22 H 4.200862 1.097937 4.643466 3.546828 2.692013 23 H 5.046437 4.792189 0.977335 3.840970 3.387464 16 17 18 19 20 16 H 0.000000 17 H 3.453838 0.000000 18 H 2.734816 4.797157 0.000000 19 H 4.366628 6.087482 1.730367 0.000000 20 H 7.023992 6.440003 5.233008 4.403780 0.000000 21 H 5.702509 4.764646 4.505454 4.245369 1.782595 22 H 6.456757 5.361105 4.939773 4.611228 1.787284 23 H 8.487096 9.463598 5.958411 4.258640 4.207817 21 22 23 21 H 0.000000 22 H 1.772748 0.000000 23 H 5.483952 5.522194 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.030090 -0.033384 1.606494 2 15 0 -2.546918 -0.025532 0.199917 3 7 0 -1.091369 0.620769 -0.143915 4 6 0 0.063643 0.030958 -0.278924 5 7 0 1.204583 0.800089 -0.189804 6 6 0 2.442128 0.385656 -0.832625 7 6 0 3.331880 -0.441655 0.094889 8 8 0 3.007442 -1.500514 0.594410 9 8 0 -2.527075 -1.535052 -0.467862 10 8 0 -3.570529 0.771490 -0.784257 11 7 0 0.274867 -1.290727 -0.574480 12 6 0 1.101809 2.193108 0.238197 13 8 0 4.533021 0.128693 0.305141 14 1 0 2.215778 -0.237196 -1.705758 15 1 0 2.986946 1.269627 -1.170508 16 1 0 -3.246432 -2.063368 -0.083035 17 1 0 -4.205806 1.251348 -0.228831 18 1 0 -0.568124 -1.854425 -0.595118 19 1 0 1.105820 -1.722104 -0.177299 20 1 0 2.044321 2.488216 0.709097 21 1 0 0.290868 2.286434 0.958760 22 1 0 0.893036 2.864289 -0.605245 23 1 0 5.031882 -0.469028 0.895945 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6693935 0.3271764 0.3015662 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 993.4952940452 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.26418199 A.U. after 13 cycles Convg = 0.3129D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001298342 RMS 0.000259201 Step number 64 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.58D+00 RLast= 2.65D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00022 0.00108 0.00245 0.00415 0.00670 Eigenvalues --- 0.00959 0.01309 0.02037 0.02717 0.03410 Eigenvalues --- 0.03952 0.04049 0.04955 0.05654 0.06750 Eigenvalues --- 0.07144 0.07723 0.08049 0.10326 0.13017 Eigenvalues --- 0.14425 0.15078 0.15606 0.15722 0.16052 Eigenvalues --- 0.16164 0.16505 0.16630 0.16722 0.17230 Eigenvalues --- 0.17709 0.19502 0.21449 0.23223 0.23940 Eigenvalues --- 0.24807 0.26268 0.28554 0.29966 0.34175 Eigenvalues --- 0.34522 0.34862 0.34918 0.35171 0.38324 Eigenvalues --- 0.41094 0.42640 0.43554 0.49860 0.53274 Eigenvalues --- 0.57830 0.61578 0.62499 0.67548 0.70584 Eigenvalues --- 0.75768 0.76102 0.77081 0.78382 0.83936 Eigenvalues --- 0.94860 1.02897 1.469021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.436 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.44051 0.45266 -0.63516 -0.50233 0.38004 DIIS coeff's: -0.13572 Cosine: 0.693 > 0.500 Length: 2.062 GDIIS step was calculated using 6 of the last 64 vectors. Iteration 1 RMS(Cart)= 0.06061021 RMS(Int)= 0.00223111 Iteration 2 RMS(Cart)= 0.00325943 RMS(Int)= 0.00008516 Iteration 3 RMS(Cart)= 0.00000433 RMS(Int)= 0.00008510 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008510 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81053 0.00012 0.00021 -0.00011 0.00010 2.81063 R2 3.07889 0.00031 -0.00049 0.00016 -0.00033 3.07856 R3 3.11946 0.00047 0.00010 0.00061 0.00071 3.12017 R4 3.07719 -0.00025 -0.00090 -0.00085 -0.00175 3.07544 R5 2.46402 0.00016 -0.00041 -0.00029 -0.00070 2.46332 R6 2.60566 0.00024 -0.00064 0.00019 -0.00046 2.60520 R7 2.59025 -0.00033 0.00240 0.00023 0.00263 2.59288 R8 2.74921 0.00054 -0.00240 0.00020 -0.00219 2.74701 R9 2.76071 -0.00022 0.00037 -0.00027 0.00010 2.76081 R10 2.88849 -0.00029 0.00090 -0.00042 0.00048 2.88897 R11 2.07142 -0.00005 0.00119 0.00043 0.00161 2.07303 R12 2.06352 -0.00003 0.00002 0.00009 0.00011 2.06363 R13 2.29581 -0.00001 -0.00019 -0.00043 -0.00062 2.29520 R14 2.54394 -0.00008 0.00046 0.00064 0.00110 2.54504 R15 1.83672 0.00018 -0.00000 0.00009 0.00009 1.83681 R16 1.83443 0.00020 -0.00014 0.00005 -0.00008 1.83435 R17 1.91676 0.00010 0.00023 0.00023 0.00046 1.91722 R18 1.92188 -0.00027 0.00094 -0.00030 0.00064 1.92252 R19 2.06765 0.00004 0.00027 0.00013 0.00040 2.06805 R20 2.05759 0.00005 -0.00037 -0.00010 -0.00047 2.05712 R21 2.07480 0.00014 -0.00007 0.00034 0.00026 2.07506 R22 1.84690 0.00000 0.00015 -0.00007 0.00008 1.84698 A1 2.08508 -0.00023 -0.00268 -0.00033 -0.00301 2.08207 A2 1.96239 -0.00013 0.00226 -0.00064 0.00162 1.96401 A3 1.94977 0.00020 0.00021 0.00111 0.00132 1.95109 A4 1.84069 0.00058 0.00061 0.00029 0.00092 1.84161 A5 1.81303 -0.00013 0.00352 -0.00065 0.00287 1.81590 A6 1.78303 -0.00030 -0.00420 0.00029 -0.00390 1.77913 A7 2.25722 0.00130 0.00038 0.00045 0.00083 2.25805 A8 2.06458 -0.00053 0.00254 0.00135 0.00389 2.06846 A9 2.20806 0.00080 -0.00148 -0.00011 -0.00158 2.20648 A10 2.00897 -0.00026 -0.00125 -0.00114 -0.00239 2.00657 A11 2.11346 0.00044 -0.00016 -0.00027 -0.00069 2.11277 A12 2.08588 0.00033 -0.00107 0.00045 -0.00086 2.08502 A13 2.04983 -0.00078 -0.00175 -0.00309 -0.00509 2.04474 A14 1.96192 -0.00003 0.00850 0.00354 0.01203 1.97395 A15 1.91577 0.00010 -0.00065 0.00049 -0.00013 1.91564 A16 1.90766 -0.00004 0.00067 0.00090 0.00155 1.90922 A17 1.87130 -0.00007 -0.00404 -0.00281 -0.00687 1.86443 A18 1.91292 0.00009 -0.00255 -0.00016 -0.00278 1.91013 A19 1.89288 -0.00005 -0.00230 -0.00222 -0.00456 1.88831 A20 2.17218 -0.00046 0.00192 -0.00021 0.00162 2.17379 A21 1.96583 0.00015 -0.00087 -0.00043 -0.00139 1.96443 A22 2.14518 0.00031 -0.00096 0.00063 -0.00043 2.14476 A23 1.90498 -0.00006 -0.00135 -0.00050 -0.00186 1.90312 A24 1.88338 0.00014 0.00046 0.00087 0.00133 1.88470 A25 1.99565 0.00002 -0.00313 -0.00113 -0.00459 1.99106 A26 2.03833 -0.00001 -0.00814 -0.00266 -0.01113 2.02721 A27 2.03899 -0.00006 -0.00244 -0.00141 -0.00428 2.03471 A28 1.89934 0.00019 -0.00062 0.00148 0.00087 1.90021 A29 1.90499 -0.00012 -0.00100 -0.00086 -0.00186 1.90313 A30 1.95112 -0.00003 0.00095 -0.00008 0.00087 1.95199 A31 1.91095 0.00002 0.00038 0.00035 0.00073 1.91167 A32 1.90661 -0.00010 -0.00055 -0.00073 -0.00127 1.90534 A33 1.89058 0.00004 0.00083 -0.00016 0.00066 1.89125 A34 1.86579 -0.00002 -0.00044 -0.00035 -0.00079 1.86500 D1 1.67724 -0.00003 -0.00364 0.00116 -0.00247 1.67477 D2 -0.55104 -0.00021 -0.00525 0.00204 -0.00322 -0.55426 D3 -2.41971 -0.00004 -0.00217 0.00186 -0.00032 -2.42003 D4 0.55317 -0.00009 -0.01445 -0.00693 -0.02138 0.53179 D5 2.85336 -0.00002 -0.01578 -0.00760 -0.02338 2.82998 D6 -1.53940 -0.00008 -0.01330 -0.00811 -0.02139 -1.56080 D7 0.20848 -0.00008 0.04213 -0.00447 0.03766 0.24614 D8 -2.06177 0.00018 0.04282 -0.00432 0.03849 -2.02328 D9 2.30987 -0.00031 0.04243 -0.00452 0.03792 2.34779 D10 -2.82125 -0.00018 0.01336 -0.00070 0.01266 -2.80859 D11 0.38402 -0.00030 0.01720 -0.00270 0.01451 0.39853 D12 -2.70517 -0.00007 0.01814 0.00784 0.02597 -2.67920 D13 0.15212 -0.00023 0.00378 -0.00453 -0.00074 0.15138 D14 0.37991 0.00008 0.01470 0.00964 0.02433 0.40424 D15 -3.04598 -0.00008 0.00034 -0.00273 -0.00238 -3.04836 D16 -0.10865 0.00008 -0.00897 0.00060 -0.00825 -0.11690 D17 -2.57934 0.00018 0.01182 0.00828 0.01998 -2.55937 D18 3.09486 -0.00003 -0.00535 -0.00143 -0.00666 3.08820 D19 0.62417 0.00008 0.01544 0.00626 0.02157 0.64574 D20 -1.59871 -0.00002 -0.00350 -0.00285 -0.00634 -1.60505 D21 0.48235 -0.00006 -0.00356 -0.00378 -0.00734 0.47501 D22 2.55635 -0.00009 -0.00636 -0.00565 -0.01204 2.54431 D23 1.82153 -0.00003 0.01038 0.00873 0.01913 1.84066 D24 -2.38060 -0.00008 0.01032 0.00780 0.01813 -2.36247 D25 -0.30660 -0.00010 0.00752 0.00593 0.01343 -0.29317 D26 2.66547 -0.00007 -0.00548 -0.00465 -0.01014 2.65533 D27 0.58087 -0.00013 -0.00499 -0.00543 -0.01044 0.57043 D28 -1.51029 -0.00008 -0.00596 -0.00462 -0.01059 -1.52088 D29 -0.75019 -0.00003 -0.01902 -0.01615 -0.03515 -0.78534 D30 -2.83479 -0.00009 -0.01853 -0.01693 -0.03545 -2.87024 D31 1.35723 -0.00004 -0.01950 -0.01612 -0.03560 1.32163 D32 1.05459 0.00000 -0.07801 -0.03978 -0.11780 0.93679 D33 -2.08891 -0.00014 -0.08926 -0.04782 -0.13710 -2.22601 D34 -1.05226 -0.00005 -0.07969 -0.04067 -0.12032 -1.17258 D35 2.08743 -0.00019 -0.09095 -0.04870 -0.13962 1.94780 D36 -3.10346 -0.00000 -0.07325 -0.03636 -0.10963 3.07010 D37 0.03623 -0.00014 -0.08450 -0.04440 -0.12893 -0.09270 D38 -3.13154 0.00004 0.01888 0.00954 0.02840 -3.10314 D39 0.00818 -0.00010 0.00780 0.00165 0.00947 0.01765 Item Value Threshold Converged? Maximum Force 0.001298 0.002500 YES RMS Force 0.000259 0.001667 YES Maximum Displacement 0.348600 0.010000 NO RMS Displacement 0.060465 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.487322 0.000000 3 N 2.690203 1.629101 0.000000 4 C 3.620190 2.654736 1.303530 0.000000 5 N 4.667034 3.861046 2.305543 1.378615 0.000000 6 C 6.001688 5.108641 3.603134 2.466000 1.453656 7 C 6.577757 5.913397 4.572231 3.335985 2.488770 8 O 6.278343 5.750211 4.659476 3.418686 2.996011 9 O 2.611558 1.651124 2.611388 3.036019 4.413604 10 O 2.580256 1.627455 2.566965 3.744979 4.819108 11 N 4.158082 3.189860 2.388651 1.372092 2.319514 12 C 4.877677 4.270361 2.728538 2.452814 1.460959 13 O 7.776476 7.151774 5.731518 4.556330 3.493292 14 H 6.202099 5.126603 3.744580 2.592579 2.096350 15 H 6.743565 5.839903 4.247535 3.294731 2.087984 16 H 2.645315 2.172131 3.439962 3.917144 5.287135 17 H 2.536378 2.136925 3.165438 4.429515 5.416138 18 H 3.774623 2.807600 2.565490 2.011930 3.215443 19 H 4.795359 4.034435 3.203942 2.036681 2.518807 20 H 5.716789 5.253771 3.748662 3.305481 2.089601 21 H 4.083950 3.728640 2.424049 2.577110 2.087373 22 H 5.357046 4.577295 3.042603 2.974503 2.129281 23 H 8.219609 7.700779 6.378569 5.178854 4.233268 6 7 8 9 10 6 C 0.000000 7 C 1.528776 0.000000 8 O 2.432767 1.214566 0.000000 9 O 5.341961 5.998762 5.638110 0.000000 10 O 6.021394 7.077170 7.085500 2.546832 0.000000 11 N 2.753349 3.246725 2.985810 2.817608 4.366801 12 C 2.487182 3.470075 4.132406 5.253087 5.000811 13 O 2.393818 1.346778 2.250618 7.325845 8.258454 14 H 1.097002 2.123994 2.777638 5.072074 5.930131 15 H 1.092025 2.154316 3.282990 6.227114 6.581416 16 H 6.233727 6.780864 6.305185 0.971997 2.943216 17 H 6.709698 7.736701 7.742872 3.271138 0.970696 18 H 3.760657 4.211304 3.796739 1.988406 3.984957 19 H 2.596157 2.593948 2.076998 3.641998 5.325605 20 H 2.644538 3.280741 4.058158 6.200362 6.066784 21 H 3.382980 4.207432 4.641864 4.950570 4.498662 22 H 2.911597 4.162236 4.956643 5.590236 4.959898 23 H 3.228110 1.879488 2.291281 7.788816 8.915301 11 12 13 14 15 11 N 0.000000 12 C 3.671366 0.000000 13 O 4.578264 4.111263 0.000000 14 H 2.486742 3.297274 3.032190 0.000000 15 H 3.778654 2.520381 2.420589 1.773120 0.000000 16 H 3.633827 6.087222 8.117954 5.982058 7.146694 17 H 5.158238 5.394064 8.885451 6.725518 7.224803 18 H 1.014547 4.454648 5.551803 3.410186 4.768083 19 H 1.017353 3.929911 3.931042 2.439259 3.687348 20 H 4.364619 1.094364 3.596388 3.651331 2.441323 21 H 3.889133 1.088579 4.944641 4.135776 3.577887 22 H 4.203628 1.098077 4.702403 3.522099 2.661850 23 H 5.050126 4.895525 0.977378 3.789016 3.385474 16 17 18 19 20 16 H 0.000000 17 H 3.479209 0.000000 18 H 2.728872 4.793192 0.000000 19 H 4.346587 6.073328 1.728580 0.000000 20 H 7.009936 6.419682 5.228990 4.395113 0.000000 21 H 5.686175 4.737126 4.498232 4.233921 1.783023 22 H 6.468493 5.356530 4.943200 4.608679 1.786766 23 H 8.516005 9.533391 5.963942 4.260578 4.341475 21 22 23 21 H 0.000000 22 H 1.773086 0.000000 23 H 5.629561 5.580764 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.051517 -0.033491 1.588195 2 15 0 -2.555875 -0.031733 0.185889 3 7 0 -1.099881 0.620309 -0.144102 4 6 0 0.060113 0.037212 -0.260734 5 7 0 1.198064 0.807280 -0.148289 6 6 0 2.437411 0.413076 -0.797704 7 6 0 3.343521 -0.429318 0.100344 8 8 0 2.997043 -1.444258 0.670450 9 8 0 -2.522530 -1.544356 -0.475223 10 8 0 -3.574516 0.750199 -0.813892 11 7 0 0.281649 -1.283231 -0.560713 12 6 0 1.084570 2.198442 0.283205 13 8 0 4.595285 0.061594 0.177182 14 1 0 2.214930 -0.194457 -1.683604 15 1 0 2.976143 1.305573 -1.122874 16 1 0 -3.231123 -2.079128 -0.079378 17 1 0 -4.197952 1.257622 -0.269740 18 1 0 -0.560858 -1.847594 -0.592041 19 1 0 1.099413 -1.709537 -0.131141 20 1 0 2.013691 2.491384 0.781752 21 1 0 0.253610 2.287251 0.980789 22 1 0 0.900305 2.874623 -0.562135 23 1 0 5.107338 -0.554233 0.737384 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6877009 0.3247807 0.2997752 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 992.8232364367 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.26423446 A.U. after 13 cycles Convg = 0.3861D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001441503 RMS 0.000343017 Step number 65 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.33D-01 RLast= 3.32D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00036 0.00103 0.00239 0.00396 0.00678 Eigenvalues --- 0.00962 0.01325 0.02080 0.02694 0.03408 Eigenvalues --- 0.03975 0.04047 0.04981 0.05641 0.06743 Eigenvalues --- 0.07122 0.07728 0.08049 0.10404 0.13039 Eigenvalues --- 0.14411 0.15133 0.15574 0.15732 0.16050 Eigenvalues --- 0.16170 0.16494 0.16633 0.16747 0.17221 Eigenvalues --- 0.17759 0.19554 0.21355 0.23558 0.23929 Eigenvalues --- 0.24692 0.26731 0.27829 0.30508 0.34178 Eigenvalues --- 0.34524 0.34866 0.34938 0.35172 0.39865 Eigenvalues --- 0.41081 0.42673 0.43468 0.49828 0.53270 Eigenvalues --- 0.57841 0.61621 0.62528 0.67670 0.71551 Eigenvalues --- 0.75590 0.76594 0.77078 0.78202 0.83986 Eigenvalues --- 0.94884 1.03105 1.489301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.415 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.27402 -0.52703 0.25302 Cosine: 0.822 > 0.500 Length: 1.391 GDIIS step was calculated using 3 of the last 65 vectors. Iteration 1 RMS(Cart)= 0.01775448 RMS(Int)= 0.00019247 Iteration 2 RMS(Cart)= 0.00025525 RMS(Int)= 0.00001565 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001565 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81063 -0.00007 -0.00001 0.00001 -0.00001 2.81062 R2 3.07856 0.00070 0.00002 -0.00040 -0.00038 3.07818 R3 3.12017 0.00012 0.00019 0.00080 0.00099 3.12117 R4 3.07544 0.00020 -0.00018 -0.00074 -0.00092 3.07453 R5 2.46332 0.00018 -0.00006 -0.00049 -0.00055 2.46276 R6 2.60520 0.00008 0.00009 0.00006 0.00015 2.60536 R7 2.59288 -0.00042 -0.00003 0.00057 0.00053 2.59341 R8 2.74701 0.00054 -0.00004 -0.00017 -0.00021 2.74680 R9 2.76081 -0.00027 -0.00008 -0.00018 -0.00026 2.76056 R10 2.88897 -0.00074 -0.00009 -0.00121 -0.00130 2.88767 R11 2.07303 -0.00006 0.00011 0.00025 0.00037 2.07340 R12 2.06363 0.00002 0.00001 0.00018 0.00019 2.06381 R13 2.29520 -0.00010 -0.00005 -0.00027 -0.00033 2.29487 R14 2.54504 -0.00041 0.00009 0.00046 0.00055 2.54559 R15 1.83681 0.00017 0.00001 0.00013 0.00014 1.83695 R16 1.83435 0.00023 0.00000 0.00016 0.00016 1.83451 R17 1.91722 0.00010 0.00004 0.00014 0.00017 1.91739 R18 1.92252 -0.00045 -0.00005 -0.00039 -0.00044 1.92208 R19 2.06805 -0.00001 0.00003 0.00019 0.00021 2.06826 R20 2.05712 0.00015 -0.00003 -0.00005 -0.00008 2.05704 R21 2.07506 0.00011 0.00008 0.00012 0.00021 2.07527 R22 1.84698 -0.00016 -0.00001 -0.00008 -0.00010 1.84688 A1 2.08207 -0.00015 0.00005 -0.00086 -0.00081 2.08126 A2 1.96401 -0.00033 -0.00022 0.00030 0.00008 1.96410 A3 1.95109 0.00032 0.00015 0.00074 0.00089 1.95198 A4 1.84161 0.00079 0.00002 0.00044 0.00045 1.84206 A5 1.81590 -0.00042 -0.00013 0.00021 0.00007 1.81598 A6 1.77913 -0.00020 0.00016 -0.00087 -0.00071 1.77842 A7 2.25805 0.00144 0.00013 0.00141 0.00154 2.25958 A8 2.06846 -0.00068 0.00016 0.00110 0.00126 2.06972 A9 2.20648 0.00143 0.00006 -0.00039 -0.00033 2.20615 A10 2.00657 -0.00075 -0.00020 -0.00066 -0.00086 2.00572 A11 2.11277 0.00002 -0.00009 0.00042 0.00034 2.11311 A12 2.08502 0.00029 -0.00001 0.00149 0.00150 2.08652 A13 2.04474 -0.00028 -0.00072 -0.00159 -0.00230 2.04244 A14 1.97395 -0.00072 0.00071 0.00122 0.00193 1.97588 A15 1.91564 0.00029 0.00009 0.00170 0.00178 1.91742 A16 1.90922 0.00015 0.00004 0.00004 0.00009 1.90930 A17 1.86443 0.00007 -0.00051 -0.00184 -0.00234 1.86208 A18 1.91013 0.00038 0.00001 0.00026 0.00028 1.91042 A19 1.88831 -0.00015 -0.00042 -0.00154 -0.00196 1.88636 A20 2.17379 -0.00032 -0.00001 0.00075 0.00075 2.17454 A21 1.96443 -0.00033 -0.00010 -0.00206 -0.00215 1.96228 A22 2.14476 0.00064 0.00004 0.00123 0.00128 2.14604 A23 1.90312 -0.00003 -0.00023 -0.00052 -0.00076 1.90236 A24 1.88470 0.00019 0.00011 0.00087 0.00098 1.88568 A25 1.99106 0.00021 0.00003 -0.00096 -0.00086 1.99020 A26 2.02721 0.00011 -0.00044 -0.00103 -0.00140 2.02581 A27 2.03471 -0.00019 -0.00004 -0.00163 -0.00158 2.03313 A28 1.90021 0.00021 0.00004 0.00117 0.00121 1.90142 A29 1.90313 0.00007 -0.00018 -0.00085 -0.00103 1.90210 A30 1.95199 -0.00016 0.00021 -0.00074 -0.00053 1.95146 A31 1.91167 -0.00010 0.00009 0.00019 0.00028 1.91195 A32 1.90534 -0.00001 -0.00011 -0.00034 -0.00045 1.90490 A33 1.89125 -0.00000 -0.00004 0.00057 0.00053 1.89178 A34 1.86500 -0.00007 -0.00004 -0.00055 -0.00059 1.86441 D1 1.67477 -0.00003 0.00054 0.00209 0.00263 1.67740 D2 -0.55426 -0.00018 0.00079 0.00194 0.00273 -0.55154 D3 -2.42003 -0.00008 0.00066 0.00266 0.00332 -2.41671 D4 0.53179 -0.00000 -0.00322 0.00152 -0.00170 0.53009 D5 2.82998 0.00019 -0.00330 0.00097 -0.00233 2.82764 D6 -1.56080 -0.00009 -0.00339 0.00102 -0.00237 -1.56317 D7 0.24614 -0.00009 -0.00133 0.00136 0.00002 0.24616 D8 -2.02328 0.00020 -0.00140 0.00180 0.00040 -2.02288 D9 2.34779 -0.00045 -0.00143 0.00156 0.00013 2.34792 D10 -2.80859 -0.00030 -0.00023 -0.00354 -0.00377 -2.81235 D11 0.39853 -0.00047 -0.00072 -0.00448 -0.00520 0.39333 D12 -2.67920 -0.00021 0.00225 -0.00130 0.00094 -2.67826 D13 0.15138 -0.00016 -0.00077 -0.00042 -0.00118 0.15020 D14 0.40424 0.00003 0.00269 -0.00046 0.00223 0.40646 D15 -3.04836 0.00007 -0.00033 0.00042 0.00010 -3.04827 D16 -0.11690 0.00018 0.00085 0.00063 0.00145 -0.11545 D17 -2.55937 0.00009 0.00103 0.00595 0.00700 -2.55236 D18 3.08820 0.00002 0.00036 -0.00034 -0.00000 3.08820 D19 0.64574 -0.00007 0.00054 0.00498 0.00555 0.65128 D20 -1.60505 0.00018 -0.00082 0.00695 0.00613 -1.59892 D21 0.47501 -0.00000 -0.00094 0.00658 0.00564 0.48066 D22 2.54431 0.00008 -0.00137 0.00574 0.00438 2.54868 D23 1.84066 0.00004 0.00201 0.00556 0.00757 1.84822 D24 -2.36247 -0.00014 0.00188 0.00520 0.00708 -2.35538 D25 -0.29317 -0.00006 0.00145 0.00436 0.00581 -0.28735 D26 2.65533 -0.00009 0.00088 -0.02441 -0.02353 2.63180 D27 0.57043 -0.00013 0.00086 -0.02484 -0.02397 0.54646 D28 -1.52088 -0.00007 0.00090 -0.02452 -0.02362 -1.54450 D29 -0.78534 0.00000 -0.00191 -0.02323 -0.02514 -0.81048 D30 -2.87024 -0.00004 -0.00193 -0.02366 -0.02559 -2.89582 D31 1.32163 0.00002 -0.00189 -0.02334 -0.02523 1.29640 D32 0.93679 -0.00006 -0.00938 -0.02298 -0.03236 0.90443 D33 -2.22601 -0.00013 -0.01101 -0.02710 -0.03811 -2.26412 D34 -1.17258 -0.00003 -0.00957 -0.02459 -0.03416 -1.20674 D35 1.94780 -0.00010 -0.01120 -0.02871 -0.03991 1.90789 D36 3.07010 -0.00008 -0.00882 -0.02190 -0.03072 3.03939 D37 -0.09270 -0.00016 -0.01045 -0.02602 -0.03647 -0.12917 D38 -3.10314 -0.00004 0.00198 0.00431 0.00630 -3.09684 D39 0.01765 -0.00013 0.00040 0.00026 0.00065 0.01830 Item Value Threshold Converged? Maximum Force 0.001442 0.002500 YES RMS Force 0.000343 0.001667 YES Maximum Displacement 0.088322 0.010000 NO RMS Displacement 0.017768 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.487318 0.000000 3 N 2.689389 1.628902 0.000000 4 C 3.620985 2.655245 1.303239 0.000000 5 N 4.669394 3.862362 2.306226 1.378696 0.000000 6 C 6.003864 5.109223 3.603429 2.466208 1.453544 7 C 6.581136 5.913406 4.571753 3.334400 2.489683 8 O 6.267292 5.739896 4.647965 3.408854 2.986493 9 O 2.612075 1.651650 2.612097 3.037439 4.415145 10 O 2.580619 1.626970 2.566501 3.743746 4.818190 11 N 4.158263 3.190153 2.388448 1.372375 2.319187 12 C 4.883424 4.274570 2.731631 2.453833 1.460823 13 O 7.797982 7.163510 5.743412 4.562813 3.506991 14 H 6.206340 5.128872 3.746547 2.595972 2.097674 15 H 6.745971 5.841554 4.249240 3.295916 2.088024 16 H 2.644831 2.172130 3.439958 3.918132 5.288434 17 H 2.537953 2.137232 3.165399 4.429123 5.416291 18 H 3.773058 2.806723 2.564414 2.011710 3.215013 19 H 4.792334 4.032441 3.201720 2.035888 2.518396 20 H 5.708960 5.249203 3.745550 3.302702 2.090443 21 H 4.084086 3.721345 2.412769 2.571503 2.086482 22 H 5.382533 4.601302 3.064324 2.984949 2.128873 23 H 8.241502 7.711931 6.389399 5.184114 4.245351 6 7 8 9 10 6 C 0.000000 7 C 1.528090 0.000000 8 O 2.432462 1.214392 0.000000 9 O 5.342613 5.996186 5.631142 0.000000 10 O 6.018946 7.074232 7.074326 2.546138 0.000000 11 N 2.753367 3.240572 2.978337 2.818830 4.365910 12 C 2.485220 3.473119 4.120956 5.256911 5.002904 13 O 2.391755 1.347068 2.251508 7.326073 8.265277 14 H 1.097196 2.121765 2.787466 5.075353 5.927641 15 H 1.092124 2.153993 3.281966 6.229227 6.580664 16 H 6.234431 6.778452 6.297804 0.972072 2.943288 17 H 6.708403 7.736237 7.732011 3.271159 0.970780 18 H 3.760653 4.205205 3.789560 1.988949 3.983806 19 H 2.599318 2.589111 2.070955 3.641737 5.323258 20 H 2.652180 3.288726 4.043485 6.197359 6.064142 21 H 3.383634 4.221056 4.639469 4.945084 4.483314 22 H 2.897912 4.151923 4.939814 5.610045 4.984254 23 H 3.226087 1.879306 2.292179 7.787573 8.921578 11 12 13 14 15 11 N 0.000000 12 C 3.671766 0.000000 13 O 4.570417 4.137483 0.000000 14 H 2.492765 3.294871 3.012787 0.000000 15 H 3.780082 2.516667 2.419938 1.772100 0.000000 16 H 3.634662 6.090947 8.119154 5.985851 7.148649 17 H 5.158141 5.397376 8.898631 6.723924 7.224703 18 H 1.014639 4.455271 5.543235 3.415783 4.769641 19 H 1.017121 3.928976 3.922973 2.451906 3.690834 20 H 4.361716 1.094476 3.638593 3.659275 2.453505 21 H 3.886463 1.088538 4.986986 4.132319 3.575949 22 H 4.210123 1.098186 4.705059 3.508858 2.640436 23 H 5.040317 4.920474 0.977327 3.771906 3.384637 16 17 18 19 20 16 H 0.000000 17 H 3.479762 0.000000 18 H 2.728977 4.792591 0.000000 19 H 4.345531 6.071471 1.727619 0.000000 20 H 7.005030 6.416660 5.224687 4.389904 0.000000 21 H 5.681834 4.723746 4.493899 4.234245 1.783256 22 H 6.489060 5.383036 4.953404 4.610376 1.786663 23 H 8.515763 9.546593 5.953060 4.249788 4.378365 21 22 23 21 H 0.000000 22 H 1.773479 0.000000 23 H 5.674022 5.583588 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.058374 -0.040667 1.582707 2 15 0 -2.557306 -0.034274 0.182349 3 7 0 -1.100864 0.620678 -0.138801 4 6 0 0.060605 0.041075 -0.254905 5 7 0 1.197370 0.812511 -0.138912 6 6 0 2.438029 0.422682 -0.788209 7 6 0 3.342437 -0.428019 0.102528 8 8 0 2.987117 -1.430499 0.688643 9 8 0 -2.519522 -1.545371 -0.483314 10 8 0 -3.572009 0.748475 -0.820005 11 7 0 0.285718 -1.278733 -0.556309 12 6 0 1.083313 2.202986 0.294188 13 8 0 4.605753 0.037512 0.146194 14 1 0 2.219302 -0.177736 -1.680114 15 1 0 2.977782 1.317370 -1.105914 16 1 0 -3.228272 -2.082114 -0.090243 17 1 0 -4.199083 1.254187 -0.278297 18 1 0 -0.556059 -1.844199 -0.590231 19 1 0 1.100666 -1.703963 -0.120907 20 1 0 2.001794 2.489023 0.816159 21 1 0 0.235980 2.294551 0.971357 22 1 0 0.924325 2.882674 -0.553609 23 1 0 5.117559 -0.584809 0.699312 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6899307 0.3245968 0.2996389 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 992.8199477140 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.26426155 A.U. after 11 cycles Convg = 0.9730D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001401622 RMS 0.000301512 Step number 66 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.50D+00 RLast= 1.08D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00035 0.00110 0.00204 0.00368 0.00683 Eigenvalues --- 0.01004 0.01278 0.02112 0.02332 0.03418 Eigenvalues --- 0.03768 0.04051 0.04854 0.05618 0.06770 Eigenvalues --- 0.07061 0.07718 0.08037 0.10425 0.13034 Eigenvalues --- 0.14424 0.15055 0.15678 0.15793 0.16042 Eigenvalues --- 0.16117 0.16472 0.16672 0.16749 0.17304 Eigenvalues --- 0.17678 0.19757 0.21541 0.22772 0.23687 Eigenvalues --- 0.24942 0.26356 0.28849 0.30327 0.34181 Eigenvalues --- 0.34502 0.34867 0.34940 0.35148 0.37530 Eigenvalues --- 0.41347 0.42477 0.43378 0.49954 0.52888 Eigenvalues --- 0.57853 0.61500 0.62768 0.65286 0.71507 Eigenvalues --- 0.75467 0.76172 0.77115 0.78481 0.83908 Eigenvalues --- 0.94849 1.02998 1.296641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.234 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.11202 -1.12706 0.01503 Cosine: 0.977 > 0.500 Length: 1.183 GDIIS step was calculated using 3 of the last 66 vectors. Iteration 1 RMS(Cart)= 0.03281343 RMS(Int)= 0.00069087 Iteration 2 RMS(Cart)= 0.00095462 RMS(Int)= 0.00000412 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000411 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81062 -0.00010 -0.00001 -0.00020 -0.00021 2.81042 R2 3.07818 0.00077 -0.00041 0.00088 0.00047 3.07865 R3 3.12117 -0.00014 0.00109 0.00001 0.00110 3.12226 R4 3.07453 0.00046 -0.00099 -0.00046 -0.00145 3.07307 R5 2.46276 0.00034 -0.00060 -0.00042 -0.00102 2.46174 R6 2.60536 0.00014 0.00018 0.00073 0.00091 2.60627 R7 2.59341 -0.00052 0.00056 -0.00062 -0.00007 2.59335 R8 2.74680 0.00052 -0.00020 0.00043 0.00023 2.74703 R9 2.76056 -0.00028 -0.00029 -0.00065 -0.00093 2.75962 R10 2.88767 -0.00031 -0.00145 -0.00080 -0.00225 2.88542 R11 2.07340 -0.00000 0.00038 0.00023 0.00061 2.07401 R12 2.06381 -0.00004 0.00021 0.00003 0.00024 2.06405 R13 2.29487 -0.00007 -0.00036 -0.00021 -0.00057 2.29430 R14 2.54559 -0.00055 0.00059 0.00001 0.00060 2.54619 R15 1.83695 0.00010 0.00016 -0.00005 0.00011 1.83706 R16 1.83451 0.00013 0.00018 0.00000 0.00018 1.83469 R17 1.91739 0.00005 0.00019 -0.00005 0.00014 1.91753 R18 1.92208 -0.00029 -0.00050 -0.00039 -0.00088 1.92119 R19 2.06826 0.00001 0.00023 0.00001 0.00024 2.06850 R20 2.05704 0.00011 -0.00008 0.00015 0.00007 2.05711 R21 2.07527 0.00009 0.00023 0.00025 0.00048 2.07575 R22 1.84688 -0.00011 -0.00011 -0.00011 -0.00022 1.84666 A1 2.08126 -0.00004 -0.00085 0.00100 0.00014 2.08140 A2 1.96410 -0.00035 0.00007 -0.00144 -0.00138 1.96272 A3 1.95198 0.00021 0.00097 0.00049 0.00146 1.95344 A4 1.84206 0.00068 0.00049 0.00003 0.00052 1.84258 A5 1.81598 -0.00041 0.00004 -0.00198 -0.00194 1.81404 A6 1.77842 -0.00008 -0.00073 0.00206 0.00134 1.77976 A7 2.25958 0.00130 0.00170 0.00070 0.00239 2.26198 A8 2.06972 -0.00082 0.00134 -0.00081 0.00053 2.07025 A9 2.20615 0.00140 -0.00034 0.00203 0.00168 2.20783 A10 2.00572 -0.00057 -0.00092 -0.00106 -0.00198 2.00374 A11 2.11311 0.00018 0.00039 0.00026 0.00065 2.11375 A12 2.08652 0.00006 0.00168 -0.00064 0.00103 2.08754 A13 2.04244 -0.00022 -0.00248 -0.00117 -0.00365 2.03879 A14 1.97588 -0.00021 0.00197 0.00240 0.00436 1.98023 A15 1.91742 0.00001 0.00198 -0.00006 0.00193 1.91935 A16 1.90930 0.00003 0.00007 -0.00018 -0.00011 1.90920 A17 1.86208 0.00017 -0.00250 -0.00034 -0.00285 1.85923 A18 1.91042 0.00007 0.00035 -0.00019 0.00016 1.91058 A19 1.88636 -0.00006 -0.00211 -0.00183 -0.00394 1.88242 A20 2.17454 0.00001 0.00081 0.00103 0.00182 2.17636 A21 1.96228 -0.00013 -0.00237 -0.00017 -0.00256 1.95972 A22 2.14604 0.00012 0.00143 -0.00091 0.00051 2.14654 A23 1.90236 0.00001 -0.00082 -0.00009 -0.00091 1.90146 A24 1.88568 0.00013 0.00107 0.00088 0.00194 1.88762 A25 1.99020 0.00023 -0.00089 0.00102 0.00013 1.99033 A26 2.02581 -0.00000 -0.00139 -0.00147 -0.00287 2.02294 A27 2.03313 -0.00010 -0.00169 0.00058 -0.00111 2.03202 A28 1.90142 0.00019 0.00133 0.00092 0.00225 1.90367 A29 1.90210 0.00009 -0.00112 0.00033 -0.00079 1.90131 A30 1.95146 -0.00013 -0.00061 -0.00018 -0.00079 1.95068 A31 1.91195 -0.00010 0.00030 -0.00022 0.00008 1.91203 A32 1.90490 -0.00002 -0.00048 -0.00017 -0.00064 1.90425 A33 1.89178 -0.00003 0.00058 -0.00069 -0.00011 1.89166 A34 1.86441 0.00009 -0.00065 0.00094 0.00030 1.86470 D1 1.67740 -0.00000 0.00296 0.00593 0.00888 1.68628 D2 -0.55154 -0.00012 0.00308 0.00712 0.01020 -0.54133 D3 -2.41671 -0.00011 0.00369 0.00558 0.00927 -2.40744 D4 0.53009 -0.00004 -0.00157 -0.00779 -0.00935 0.52074 D5 2.82764 0.00020 -0.00224 -0.00752 -0.00977 2.81787 D6 -1.56317 -0.00006 -0.00231 -0.00891 -0.01122 -1.57439 D7 0.24616 -0.00005 -0.00054 -0.01603 -0.01657 0.22959 D8 -2.02288 0.00016 -0.00013 -0.01616 -0.01630 -2.03918 D9 2.34792 -0.00042 -0.00042 -0.01628 -0.01670 2.33122 D10 -2.81235 -0.00025 -0.00438 -0.00546 -0.00984 -2.82219 D11 0.39333 -0.00036 -0.00600 -0.00862 -0.01463 0.37870 D12 -2.67826 -0.00018 0.00066 0.00513 0.00579 -2.67247 D13 0.15020 -0.00015 -0.00131 -0.00080 -0.00211 0.14809 D14 0.40646 -0.00002 0.00211 0.00804 0.01016 0.41662 D15 -3.04827 0.00001 0.00014 0.00212 0.00225 -3.04601 D16 -0.11545 0.00017 0.00174 0.00551 0.00725 -0.10820 D17 -2.55236 0.00005 0.00749 0.00508 0.01257 -2.53980 D18 3.08820 0.00008 0.00010 0.00244 0.00254 3.09074 D19 0.65128 -0.00004 0.00584 0.00202 0.00786 0.65914 D20 -1.59892 -0.00007 0.00691 -0.00584 0.00107 -1.59785 D21 0.48066 0.00000 0.00639 -0.00475 0.00165 0.48230 D22 2.54868 -0.00004 0.00505 -0.00712 -0.00207 2.54662 D23 1.84822 -0.00015 0.00813 -0.00014 0.00798 1.85620 D24 -2.35538 -0.00007 0.00760 0.00095 0.00856 -2.34683 D25 -0.28735 -0.00011 0.00626 -0.00142 0.00484 -0.28251 D26 2.63180 -0.00007 -0.02602 0.00192 -0.02410 2.60771 D27 0.54646 -0.00011 -0.02650 0.00146 -0.02505 0.52141 D28 -1.54450 -0.00005 -0.02611 0.00221 -0.02390 -1.56840 D29 -0.81048 0.00003 -0.02743 -0.00352 -0.03095 -0.84143 D30 -2.89582 -0.00002 -0.02792 -0.00399 -0.03190 -2.92773 D31 1.29640 0.00005 -0.02752 -0.00323 -0.03075 1.26565 D32 0.90443 -0.00006 -0.03422 -0.03121 -0.06543 0.83900 D33 -2.26412 -0.00007 -0.04032 -0.03341 -0.07374 -2.33786 D34 -1.20674 -0.00005 -0.03618 -0.03236 -0.06853 -1.27527 D35 1.90789 -0.00007 -0.04229 -0.03456 -0.07684 1.83105 D36 3.03939 -0.00011 -0.03251 -0.02992 -0.06243 2.97696 D37 -0.12917 -0.00013 -0.03861 -0.03213 -0.07074 -0.19991 D38 -3.09684 -0.00007 0.00657 0.00281 0.00938 -3.08746 D39 0.01830 -0.00008 0.00058 0.00068 0.00126 0.01956 Item Value Threshold Converged? Maximum Force 0.001402 0.002500 YES RMS Force 0.000302 0.001667 YES Maximum Displacement 0.175421 0.010000 NO RMS Displacement 0.032787 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.487209 0.000000 3 N 2.689627 1.629151 0.000000 4 C 3.625470 2.656475 1.302697 0.000000 5 N 4.677339 3.864932 2.306546 1.379178 0.000000 6 C 6.012651 5.110558 3.602952 2.467181 1.453665 7 C 6.601554 5.922327 4.575767 3.337874 2.492346 8 O 6.267012 5.737616 4.637053 3.401633 2.969374 9 O 2.611286 1.652231 2.613273 3.038151 4.416379 10 O 2.581153 1.626201 2.564147 3.739021 4.812930 11 N 4.161655 3.192029 2.388949 1.372340 2.318101 12 C 4.894214 4.279273 2.733320 2.454546 1.460329 13 O 7.850262 7.190538 5.767265 4.578678 3.533635 14 H 6.214174 5.129619 3.747021 2.599487 2.099404 15 H 6.752486 5.840815 4.247660 3.296374 2.088149 16 H 2.640624 2.172063 3.439374 3.916986 5.288096 17 H 2.538867 2.137968 3.171067 4.432669 5.422371 18 H 3.775306 2.808975 2.565571 2.011817 3.214557 19 H 4.791644 4.030978 3.197955 2.033715 2.515985 20 H 5.707086 5.245435 3.740741 3.300112 2.091735 21 H 4.089877 3.715026 2.399517 2.565511 2.085511 22 H 5.410782 4.624334 3.084934 2.995027 2.128085 23 H 8.297618 7.741058 6.413184 5.199341 4.268749 6 7 8 9 10 6 C 0.000000 7 C 1.526901 0.000000 8 O 2.432260 1.214090 0.000000 9 O 5.342795 6.000435 5.637950 0.000000 10 O 6.009126 7.071812 7.066412 2.547378 0.000000 11 N 2.754575 3.238566 2.982382 2.820693 4.363944 12 C 2.482117 3.476830 4.094834 5.259928 4.999908 13 O 2.388962 1.347387 2.251839 7.330896 8.275529 14 H 1.097521 2.118809 2.809544 5.076307 5.915103 15 H 1.092250 2.153160 3.278996 6.228162 6.567684 16 H 6.233833 6.782152 6.302632 0.972132 2.949675 17 H 6.709617 7.745865 7.729390 3.267766 0.970874 18 H 3.761278 4.204229 3.797189 1.991366 3.984269 19 H 2.606618 2.591232 2.079771 3.642163 5.319122 20 H 2.661576 3.298977 4.009578 6.193982 6.056461 21 H 3.384054 4.238862 4.624017 4.939219 4.464372 22 H 2.880285 4.138307 4.909926 5.628182 5.001225 23 H 3.223634 1.879697 2.293088 7.793935 8.934407 11 12 13 14 15 11 N 0.000000 12 C 3.670952 0.000000 13 O 4.561441 4.186048 0.000000 14 H 2.501100 3.291274 2.976440 0.000000 15 H 3.781939 2.511317 2.422207 1.769931 0.000000 16 H 3.633897 6.092855 8.125394 5.986762 7.146959 17 H 5.160477 5.408627 8.929691 6.720453 7.223683 18 H 1.014714 4.455740 5.533353 3.421545 4.770614 19 H 1.016653 3.924860 3.916482 2.472638 3.698423 20 H 4.357955 1.094604 3.714483 3.669012 2.469124 21 H 3.882504 1.088575 5.057454 4.127661 3.572710 22 H 4.215966 1.098440 4.719714 3.491810 2.612441 23 H 5.030587 4.964965 0.977209 3.741344 3.386132 16 17 18 19 20 16 H 0.000000 17 H 3.477626 0.000000 18 H 2.728417 4.794065 0.000000 19 H 4.342341 6.071319 1.726688 0.000000 20 H 6.998416 6.421757 5.220506 4.381902 0.000000 21 H 5.676134 4.720112 4.489853 4.230764 1.783439 22 H 6.507492 5.415817 4.963502 4.610069 1.786565 23 H 8.523694 9.580275 5.942749 4.241285 4.443937 21 22 23 21 H 0.000000 22 H 1.773643 0.000000 23 H 5.745161 5.596460 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.079813 -0.051417 1.568791 2 15 0 -2.562612 -0.038127 0.174475 3 7 0 -1.102901 0.619505 -0.127020 4 6 0 0.059794 0.043307 -0.241713 5 7 0 1.195198 0.816556 -0.118930 6 6 0 2.437195 0.436097 -0.771493 7 6 0 3.346927 -0.420959 0.105586 8 8 0 2.984212 -1.394876 0.733231 9 8 0 -2.516033 -1.547582 -0.495780 10 8 0 -3.563405 0.749326 -0.836889 11 7 0 0.291120 -1.275520 -0.542549 12 6 0 1.078556 2.205495 0.316735 13 8 0 4.627170 -0.001921 0.076614 14 1 0 2.222309 -0.155749 -1.670434 15 1 0 2.973464 1.335266 -1.082815 16 1 0 -3.223741 -2.088055 -0.105809 17 1 0 -4.207354 1.241757 -0.302625 18 1 0 -0.548751 -1.843433 -0.584193 19 1 0 1.100995 -1.697559 -0.095817 20 1 0 1.983662 2.485623 0.864886 21 1 0 0.213130 2.299226 0.970376 22 1 0 0.946688 2.889154 -0.532849 23 1 0 5.142963 -0.629990 0.619224 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6970990 0.3235638 0.2989613 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 992.5433280963 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.26429643 A.U. after 12 cycles Convg = 0.5032D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001034810 RMS 0.000231381 Step number 67 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 1.91D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00058 0.00114 0.00152 0.00344 0.00688 Eigenvalues --- 0.00999 0.01198 0.01950 0.02291 0.03427 Eigenvalues --- 0.03720 0.04051 0.04811 0.05608 0.06735 Eigenvalues --- 0.07071 0.07714 0.08037 0.10453 0.13040 Eigenvalues --- 0.14533 0.15150 0.15676 0.15757 0.16005 Eigenvalues --- 0.16114 0.16425 0.16681 0.16694 0.17310 Eigenvalues --- 0.17604 0.19665 0.21637 0.21991 0.23641 Eigenvalues --- 0.24889 0.26263 0.29001 0.30012 0.34181 Eigenvalues --- 0.34479 0.34853 0.34944 0.35178 0.37141 Eigenvalues --- 0.41357 0.42457 0.43357 0.49966 0.52640 Eigenvalues --- 0.57753 0.61409 0.62745 0.64300 0.71494 Eigenvalues --- 0.75438 0.76495 0.77286 0.79860 0.83874 Eigenvalues --- 0.94839 1.02871 1.228431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.272 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.45276 -0.35563 -0.65152 0.55438 Cosine: 0.510 > 0.500 Length: 1.807 GDIIS step was calculated using 4 of the last 67 vectors. Iteration 1 RMS(Cart)= 0.01533184 RMS(Int)= 0.00021706 Iteration 2 RMS(Cart)= 0.00026180 RMS(Int)= 0.00003496 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00003496 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81042 -0.00003 -0.00015 0.00010 -0.00005 2.81037 R2 3.07865 0.00057 0.00036 -0.00043 -0.00007 3.07858 R3 3.12226 -0.00035 0.00020 0.00038 0.00059 3.12285 R4 3.07307 0.00079 0.00022 0.00042 0.00065 3.07372 R5 2.46174 0.00053 -0.00013 0.00026 0.00014 2.46188 R6 2.60627 -0.00013 0.00068 -0.00049 0.00019 2.60646 R7 2.59335 -0.00028 -0.00143 0.00033 -0.00111 2.59224 R8 2.74703 0.00001 0.00130 -0.00030 0.00100 2.74803 R9 2.75962 -0.00011 -0.00050 -0.00006 -0.00057 2.75906 R10 2.88542 0.00001 -0.00141 0.00044 -0.00097 2.88446 R11 2.07401 0.00005 -0.00058 0.00022 -0.00036 2.07365 R12 2.06405 -0.00004 0.00007 -0.00016 -0.00009 2.06396 R13 2.29430 0.00002 0.00005 -0.00006 -0.00001 2.29429 R14 2.54619 -0.00058 -0.00028 -0.00028 -0.00056 2.54563 R15 1.83706 0.00004 0.00001 -0.00003 -0.00002 1.83704 R16 1.83469 0.00000 0.00014 -0.00008 0.00006 1.83475 R17 1.91753 0.00001 -0.00017 0.00008 -0.00009 1.91744 R18 1.92119 -0.00003 -0.00080 0.00013 -0.00067 1.92053 R19 2.06850 0.00004 -0.00009 0.00008 -0.00002 2.06849 R20 2.05711 0.00001 0.00028 -0.00010 0.00019 2.05730 R21 2.07575 -0.00000 0.00009 -0.00001 0.00008 2.07583 R22 1.84666 -0.00009 -0.00015 -0.00012 -0.00027 1.84639 A1 2.08140 0.00004 0.00165 0.00088 0.00253 2.08394 A2 1.96272 -0.00028 -0.00152 -0.00154 -0.00305 1.95967 A3 1.95344 0.00002 0.00001 -0.00071 -0.00069 1.95275 A4 1.84258 0.00050 -0.00023 0.00075 0.00052 1.84310 A5 1.81404 -0.00026 -0.00246 -0.00076 -0.00323 1.81081 A6 1.77976 -0.00000 0.00270 0.00161 0.00432 1.78407 A7 2.26198 0.00082 0.00078 0.00169 0.00247 2.26444 A8 2.07025 -0.00040 -0.00179 -0.00009 -0.00189 2.06836 A9 2.20783 0.00103 0.00161 0.00066 0.00227 2.21009 A10 2.00374 -0.00063 0.00035 -0.00062 -0.00027 2.00347 A11 2.11375 -0.00017 0.00071 -0.00006 0.00073 2.11448 A12 2.08754 0.00012 0.00108 0.00082 0.00198 2.08952 A13 2.03879 0.00009 0.00094 -0.00040 0.00060 2.03939 A14 1.98023 -0.00018 -0.00451 0.00095 -0.00354 1.97669 A15 1.91935 -0.00012 0.00112 -0.00118 -0.00008 1.91927 A16 1.90920 0.00007 -0.00090 0.00014 -0.00075 1.90845 A17 1.85923 0.00023 0.00229 0.00090 0.00322 1.86245 A18 1.91058 -0.00001 0.00164 -0.00108 0.00060 1.91118 A19 1.88242 0.00001 0.00056 0.00026 0.00084 1.88326 A20 2.17636 0.00001 -0.00000 -0.00047 -0.00041 2.17595 A21 1.95972 -0.00012 -0.00059 0.00007 -0.00046 1.95926 A22 2.14654 0.00011 0.00059 0.00034 0.00100 2.14754 A23 1.90146 -0.00003 0.00054 -0.00104 -0.00050 1.90096 A24 1.88762 -0.00007 0.00024 -0.00113 -0.00090 1.88673 A25 1.99033 0.00016 0.00252 -0.00163 0.00102 1.99134 A26 2.02294 -0.00008 0.00473 -0.00256 0.00230 2.02524 A27 2.03202 -0.00003 0.00171 -0.00210 -0.00022 2.03180 A28 1.90367 0.00003 0.00066 -0.00044 0.00022 1.90388 A29 1.90131 0.00009 0.00057 -0.00010 0.00047 1.90179 A30 1.95068 -0.00003 -0.00089 0.00075 -0.00014 1.95054 A31 1.91203 -0.00006 -0.00034 0.00006 -0.00029 1.91174 A32 1.90425 0.00000 0.00037 -0.00014 0.00023 1.90448 A33 1.89166 -0.00004 -0.00037 -0.00013 -0.00050 1.89116 A34 1.86470 -0.00001 0.00052 -0.00016 0.00035 1.86506 D1 1.68628 0.00006 0.00565 0.00607 0.01172 1.69799 D2 -0.54133 -0.00004 0.00667 0.00682 0.01349 -0.52785 D3 -2.40744 -0.00011 0.00470 0.00507 0.00977 -2.39767 D4 0.52074 -0.00008 0.00745 -0.00565 0.00180 0.52254 D5 2.81787 0.00016 0.00831 -0.00503 0.00328 2.82116 D6 -1.57439 0.00003 0.00655 -0.00503 0.00152 -1.57287 D7 0.22959 -0.00002 -0.02838 -0.01540 -0.04378 0.18581 D8 -2.03918 0.00010 -0.02867 -0.01549 -0.04417 -2.08334 D9 2.33122 -0.00035 -0.02857 -0.01661 -0.04517 2.28605 D10 -2.82219 -0.00014 -0.01184 -0.00196 -0.01379 -2.83598 D11 0.37870 -0.00015 -0.01517 -0.00088 -0.01606 0.36264 D12 -2.67247 -0.00013 -0.01168 -0.00087 -0.01259 -2.68505 D13 0.14809 0.00001 -0.00066 0.00036 -0.00027 0.14782 D14 0.41662 -0.00007 -0.00867 -0.00178 -0.01049 0.40613 D15 -3.04601 0.00007 0.00235 -0.00055 0.00183 -3.04418 D16 -0.10820 0.00007 0.00800 -0.00363 0.00432 -0.10388 D17 -2.53980 0.00002 -0.00470 0.00515 0.00050 -2.53930 D18 3.09074 0.00006 0.00484 -0.00261 0.00218 3.09292 D19 0.65914 0.00001 -0.00786 0.00618 -0.00164 0.65750 D20 -1.59785 -0.00001 0.00460 0.00130 0.00588 -1.59197 D21 0.48230 0.00008 0.00536 0.00225 0.00758 0.48989 D22 2.54662 0.00007 0.00616 0.00194 0.00810 2.55472 D23 1.85620 -0.00015 -0.00626 -0.00011 -0.00634 1.84986 D24 -2.34683 -0.00006 -0.00549 0.00084 -0.00464 -2.35147 D25 -0.28251 -0.00007 -0.00469 0.00053 -0.00412 -0.28663 D26 2.60771 -0.00005 -0.00757 0.00129 -0.00627 2.60144 D27 0.52141 -0.00004 -0.00788 0.00154 -0.00633 0.51508 D28 -1.56840 -0.00004 -0.00724 0.00130 -0.00593 -1.57432 D29 -0.84143 0.00004 0.00303 0.00252 0.00554 -0.83589 D30 -2.92773 0.00004 0.00272 0.00277 0.00548 -2.92225 D31 1.26565 0.00005 0.00336 0.00253 0.00588 1.27153 D32 0.83900 -0.00006 0.03254 -0.00550 0.02705 0.86605 D33 -2.33786 -0.00006 0.03892 -0.00740 0.03154 -2.30633 D34 -1.27527 0.00004 0.03236 -0.00522 0.02711 -1.24816 D35 1.83105 0.00004 0.03873 -0.00712 0.03160 1.86264 D36 2.97696 -0.00009 0.02953 -0.00546 0.02407 3.00103 D37 -0.19991 -0.00009 0.03590 -0.00736 0.02856 -0.17135 D38 -3.08746 -0.00004 -0.01089 0.00224 -0.00864 -3.09610 D39 0.01956 -0.00004 -0.00462 0.00037 -0.00426 0.01529 Item Value Threshold Converged? Maximum Force 0.001035 0.002500 YES RMS Force 0.000231 0.001667 YES Maximum Displacement 0.080168 0.010000 NO RMS Displacement 0.015331 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.487185 0.000000 3 N 2.691563 1.629114 0.000000 4 C 3.633324 2.658018 1.302769 0.000000 5 N 4.688748 3.866511 2.305400 1.379277 0.000000 6 C 6.023072 5.113182 3.605241 2.468239 1.454196 7 C 6.603361 5.917584 4.568750 3.332418 2.489454 8 O 6.273550 5.734455 4.631625 3.397425 2.973979 9 O 2.608871 1.652541 2.614010 3.038046 4.416298 10 O 2.580819 1.626543 2.561149 3.734128 4.804201 11 N 4.168564 3.194609 2.389847 1.371754 2.317489 12 C 4.907915 4.282531 2.733496 2.455780 1.460030 13 O 7.839536 7.178578 5.752487 4.568531 3.520067 14 H 6.224351 5.133997 3.753265 2.602363 2.099664 15 H 6.764548 5.844808 4.251965 3.298412 2.088038 16 H 2.637225 2.171988 3.440186 3.919409 5.291320 17 H 2.532941 2.137671 3.185816 4.444086 5.437706 18 H 3.780169 2.812895 2.568080 2.011901 3.214476 19 H 4.804405 4.036686 3.199229 2.034329 2.516634 20 H 5.720890 5.247938 3.739032 3.299828 2.091624 21 H 4.104573 3.718563 2.397363 2.566421 2.085666 22 H 5.424143 4.628956 3.089866 2.998669 2.127757 23 H 8.283260 7.726976 6.396006 5.188313 4.255814 6 7 8 9 10 6 C 0.000000 7 C 1.526390 0.000000 8 O 2.431533 1.214085 0.000000 9 O 5.343135 5.995729 5.629764 0.000000 10 O 6.003454 7.061353 7.057903 2.552334 0.000000 11 N 2.752876 3.233332 2.971713 2.822303 4.362838 12 C 2.482772 3.471031 4.100580 5.261434 4.991969 13 O 2.387920 1.347089 2.252178 7.326480 8.259196 14 H 1.097331 2.120663 2.801802 5.077916 5.912448 15 H 1.092202 2.153114 3.279900 6.229552 6.562471 16 H 6.236936 6.781168 6.299464 0.972122 2.953662 17 H 6.725932 7.753007 7.735068 3.256440 0.970908 18 H 3.759888 4.197869 3.783463 1.994635 3.988295 19 H 2.600952 2.583095 2.066819 3.646390 5.319880 20 H 2.660383 3.290889 4.016759 6.194520 6.048574 21 H 3.384497 4.230984 4.629166 4.941472 4.457290 22 H 2.883432 4.136473 4.915858 5.631161 4.993417 23 H 3.222903 1.879571 2.294048 7.788892 8.917157 11 12 13 14 15 11 N 0.000000 12 C 3.670833 0.000000 13 O 4.559802 4.159928 0.000000 14 H 2.500411 3.292904 2.990901 0.000000 15 H 3.780792 2.512219 2.418842 1.770277 0.000000 16 H 3.638798 6.097034 8.123793 5.990182 7.150579 17 H 5.165661 5.432647 8.930543 6.735711 7.244959 18 H 1.014666 4.456847 5.531413 3.421342 4.770237 19 H 1.016299 3.925305 3.912112 2.464956 3.692726 20 H 4.356000 1.094595 3.678143 3.668380 2.467896 21 H 3.882947 1.088674 5.026817 4.129554 3.573526 22 H 4.217972 1.098481 4.702182 3.496552 2.616353 23 H 5.029301 4.938279 0.977065 3.755359 3.383064 16 17 18 19 20 16 H 0.000000 17 H 3.456364 0.000000 18 H 2.734153 4.795791 0.000000 19 H 4.351771 6.079322 1.726230 0.000000 20 H 7.002332 6.446179 5.219428 4.380222 0.000000 21 H 5.681243 4.745485 4.491689 4.233212 1.783332 22 H 6.511754 5.442943 4.967205 4.611232 1.786736 23 H 8.521780 9.577331 5.940657 4.238231 4.407154 21 22 23 21 H 0.000000 22 H 1.773434 0.000000 23 H 5.712348 5.578272 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.085297 -0.055940 1.569370 2 15 0 -2.561632 -0.036393 0.177569 3 7 0 -1.099604 0.618812 -0.117710 4 6 0 0.061554 0.041808 -0.244139 5 7 0 1.197338 0.815808 -0.128702 6 6 0 2.439324 0.430919 -0.779869 7 6 0 3.342675 -0.425568 0.103451 8 8 0 2.979816 -1.411338 0.712214 9 8 0 -2.517081 -1.544622 -0.496341 10 8 0 -3.554712 0.762891 -0.832669 11 7 0 0.291926 -1.275897 -0.547937 12 6 0 1.085965 2.203530 0.311197 13 8 0 4.616436 0.012800 0.107555 14 1 0 2.223555 -0.160970 -1.678338 15 1 0 2.978235 1.328641 -1.090633 16 1 0 -3.229336 -2.082870 -0.111631 17 1 0 -4.222487 1.222466 -0.298320 18 1 0 -0.547247 -1.844981 -0.586391 19 1 0 1.105478 -1.699079 -0.109857 20 1 0 1.993339 2.479688 0.857592 21 1 0 0.222663 2.298385 0.967645 22 1 0 0.953301 2.889884 -0.536139 23 1 0 5.128967 -0.610789 0.658105 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6941235 0.3241024 0.2992768 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 992.6966172342 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.26430917 A.U. after 11 cycles Convg = 0.9386D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000610113 RMS 0.000167056 Step number 68 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.55D+00 RLast= 1.12D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00034 0.00104 0.00155 0.00375 0.00670 Eigenvalues --- 0.00853 0.01149 0.02006 0.02293 0.03458 Eigenvalues --- 0.03798 0.04074 0.04923 0.05598 0.06799 Eigenvalues --- 0.07123 0.07720 0.08036 0.10382 0.13048 Eigenvalues --- 0.14420 0.15271 0.15672 0.15847 0.15876 Eigenvalues --- 0.16103 0.16307 0.16578 0.16696 0.17299 Eigenvalues --- 0.17638 0.19196 0.21451 0.22617 0.23719 Eigenvalues --- 0.24878 0.26846 0.29178 0.31854 0.34183 Eigenvalues --- 0.34525 0.34846 0.34954 0.35251 0.40602 Eigenvalues --- 0.42385 0.43310 0.44085 0.50324 0.54782 Eigenvalues --- 0.57099 0.60852 0.62235 0.64046 0.71934 Eigenvalues --- 0.75344 0.77063 0.77797 0.78559 0.83841 Eigenvalues --- 0.95152 1.03231 1.170921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.277 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.99190 0.84932 -1.39025 0.54746 0.00157 Cosine: 0.948 > 0.500 Length: 0.969 GDIIS step was calculated using 5 of the last 68 vectors. Iteration 1 RMS(Cart)= 0.02475703 RMS(Int)= 0.00040421 Iteration 2 RMS(Cart)= 0.00056174 RMS(Int)= 0.00000359 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000359 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81037 0.00011 -0.00017 0.00017 -0.00000 2.81037 R2 3.07858 0.00016 0.00060 -0.00021 0.00039 3.07897 R3 3.12285 -0.00028 0.00037 0.00018 0.00056 3.12341 R4 3.07372 0.00061 -0.00072 0.00057 -0.00016 3.07357 R5 2.46188 0.00034 -0.00056 0.00044 -0.00012 2.46176 R6 2.60646 0.00002 0.00068 -0.00060 0.00008 2.60654 R7 2.59224 -0.00009 -0.00034 0.00045 0.00010 2.59234 R8 2.74803 0.00003 0.00031 -0.00061 -0.00031 2.74773 R9 2.75906 -0.00001 -0.00064 0.00015 -0.00049 2.75856 R10 2.88446 0.00056 -0.00117 0.00072 -0.00046 2.88400 R11 2.07365 0.00007 0.00032 0.00031 0.00063 2.07428 R12 2.06396 -0.00007 0.00010 -0.00010 -0.00000 2.06396 R13 2.29429 0.00019 -0.00030 0.00004 -0.00026 2.29403 R14 2.54563 -0.00040 0.00021 -0.00034 -0.00013 2.54550 R15 1.83704 0.00002 0.00002 0.00001 0.00002 1.83707 R16 1.83475 -0.00002 0.00006 -0.00006 0.00000 1.83475 R17 1.91744 0.00002 0.00002 0.00010 0.00012 1.91756 R18 1.92053 0.00028 -0.00050 0.00033 -0.00017 1.92036 R19 2.06849 0.00006 0.00009 0.00007 0.00016 2.06864 R20 2.05730 -0.00004 0.00010 -0.00006 0.00004 2.05734 R21 2.07583 -0.00003 0.00029 -0.00016 0.00013 2.07596 R22 1.84639 0.00010 -0.00013 -0.00006 -0.00019 1.84619 A1 2.08394 0.00005 0.00055 0.00105 0.00160 2.08554 A2 1.95967 -0.00006 -0.00118 -0.00158 -0.00277 1.95690 A3 1.95275 -0.00009 0.00075 -0.00065 0.00010 1.95285 A4 1.84310 0.00010 0.00018 0.00086 0.00105 1.84415 A5 1.81081 -0.00004 -0.00165 -0.00120 -0.00285 1.80796 A6 1.78407 0.00005 0.00148 0.00174 0.00323 1.78730 A7 2.26444 0.00009 0.00115 -0.00001 0.00113 2.26558 A8 2.06836 -0.00028 -0.00024 0.00005 -0.00019 2.06817 A9 2.21009 0.00020 0.00158 0.00023 0.00180 2.21190 A10 2.00347 0.00008 -0.00119 -0.00034 -0.00153 2.00194 A11 2.11448 0.00023 0.00035 -0.00012 0.00025 2.11473 A12 2.08952 -0.00023 0.00003 0.00008 0.00012 2.08964 A13 2.03939 -0.00000 -0.00181 0.00063 -0.00117 2.03822 A14 1.97669 0.00057 0.00262 0.00138 0.00399 1.98068 A15 1.91927 -0.00030 0.00064 -0.00107 -0.00043 1.91884 A16 1.90845 -0.00014 -0.00013 0.00033 0.00019 1.90864 A17 1.86245 0.00004 -0.00113 0.00004 -0.00108 1.86136 A18 1.91118 -0.00031 -0.00002 -0.00099 -0.00101 1.91017 A19 1.88326 0.00013 -0.00224 0.00026 -0.00198 1.88128 A20 2.17595 0.00020 0.00112 -0.00022 0.00090 2.17685 A21 1.95926 0.00024 -0.00096 -0.00026 -0.00122 1.95804 A22 2.14754 -0.00043 -0.00029 0.00040 0.00011 2.14765 A23 1.90096 -0.00000 -0.00034 -0.00111 -0.00145 1.89951 A24 1.88673 -0.00014 0.00110 -0.00130 -0.00020 1.88653 A25 1.99134 0.00003 0.00058 -0.00141 -0.00084 1.99050 A26 2.02524 -0.00016 -0.00165 -0.00218 -0.00383 2.02141 A27 2.03180 0.00011 -0.00006 -0.00148 -0.00155 2.03025 A28 1.90388 0.00006 0.00123 -0.00033 0.00089 1.90477 A29 1.90179 0.00001 -0.00010 0.00005 -0.00005 1.90174 A30 1.95054 -0.00002 -0.00037 0.00046 0.00009 1.95063 A31 1.91174 -0.00002 -0.00009 -0.00015 -0.00024 1.91150 A32 1.90448 -0.00003 -0.00030 -0.00009 -0.00038 1.90410 A33 1.89116 0.00001 -0.00038 0.00005 -0.00034 1.89082 A34 1.86506 0.00008 0.00057 -0.00058 -0.00001 1.86505 D1 1.69799 0.00007 0.00594 0.00189 0.00783 1.70582 D2 -0.52785 0.00001 0.00698 0.00247 0.00945 -0.51840 D3 -2.39767 -0.00006 0.00590 0.00071 0.00661 -2.39106 D4 0.52254 -0.00009 -0.00692 -0.00623 -0.01315 0.50939 D5 2.82116 0.00001 -0.00693 -0.00534 -0.01227 2.80889 D6 -1.57287 0.00001 -0.00812 -0.00573 -0.01385 -1.58672 D7 0.18581 -0.00003 -0.01365 -0.01634 -0.03000 0.15581 D8 -2.08334 0.00000 -0.01363 -0.01637 -0.03000 -2.11334 D9 2.28605 -0.00011 -0.01381 -0.01750 -0.03131 2.25474 D10 -2.83598 -0.00000 -0.00611 -0.00008 -0.00619 -2.84217 D11 0.36264 0.00005 -0.00934 0.00120 -0.00815 0.35450 D12 -2.68505 -0.00004 0.00442 0.00027 0.00469 -2.68036 D13 0.14782 -0.00002 -0.00112 0.00259 0.00147 0.14930 D14 0.40613 -0.00008 0.00737 -0.00084 0.00652 0.41265 D15 -3.04418 -0.00006 0.00183 0.00148 0.00331 -3.04088 D16 -0.10388 0.00002 0.00528 -0.00242 0.00287 -0.10101 D17 -2.53930 0.00001 0.00669 0.00463 0.01132 -2.52798 D18 3.09292 0.00008 0.00213 -0.00119 0.00094 3.09386 D19 0.65750 0.00007 0.00354 0.00585 0.00939 0.66689 D20 -1.59197 -0.00026 -0.00250 0.00157 -0.00093 -1.59290 D21 0.48989 -0.00004 -0.00176 0.00179 0.00002 0.48991 D22 2.55472 -0.00015 -0.00419 0.00166 -0.00253 2.55219 D23 1.84986 -0.00024 0.00258 -0.00060 0.00199 1.85185 D24 -2.35147 -0.00002 0.00332 -0.00038 0.00294 -2.34853 D25 -0.28663 -0.00012 0.00089 -0.00050 0.00039 -0.28624 D26 2.60144 -0.00002 -0.00728 -0.00076 -0.00804 2.59340 D27 0.51508 -0.00004 -0.00784 -0.00041 -0.00825 0.50683 D28 -1.57432 -0.00004 -0.00707 -0.00079 -0.00786 -1.58218 D29 -0.83589 0.00004 -0.01222 0.00134 -0.01088 -0.84677 D30 -2.92225 0.00002 -0.01278 0.00169 -0.01109 -2.93334 D31 1.27153 0.00002 -0.01201 0.00130 -0.01070 1.26083 D32 0.86605 -0.00003 -0.03731 -0.01147 -0.04877 0.81728 D33 -2.30633 -0.00006 -0.04115 -0.01435 -0.05549 -2.36182 D34 -1.24816 -0.00003 -0.03893 -0.01101 -0.04994 -1.29810 D35 1.86264 -0.00006 -0.04277 -0.01389 -0.05665 1.80599 D36 3.00103 -0.00004 -0.03568 -0.01083 -0.04650 2.95452 D37 -0.17135 -0.00007 -0.03952 -0.01370 -0.05322 -0.22457 D38 -3.09610 0.00005 0.00446 0.00407 0.00853 -3.08757 D39 0.01529 0.00003 0.00072 0.00124 0.00196 0.01725 Item Value Threshold Converged? Maximum Force 0.000610 0.002500 YES RMS Force 0.000167 0.001667 YES Maximum Displacement 0.133126 0.010000 NO RMS Displacement 0.024736 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.487184 0.000000 3 N 2.692998 1.629322 0.000000 4 C 3.638278 2.658853 1.302707 0.000000 5 N 4.695420 3.867695 2.305255 1.379321 0.000000 6 C 6.030378 5.113369 3.604272 2.468306 1.454035 7 C 6.621699 5.925469 4.573213 3.336402 2.492384 8 O 6.278854 5.736130 4.626674 3.395013 2.962578 9 O 2.606706 1.652836 2.615452 3.038573 4.416889 10 O 2.580835 1.626461 2.558379 3.729820 4.798806 11 N 4.174357 3.196813 2.390923 1.371808 2.316437 12 C 4.913772 4.283874 2.733413 2.455674 1.459768 13 O 7.879829 7.198142 5.770354 4.580388 3.540361 14 H 6.228904 5.131770 3.751018 2.602179 2.099469 15 H 6.769879 5.843275 4.249920 3.298033 2.088034 16 H 2.629743 2.171249 3.439145 3.917002 5.288842 17 H 2.530233 2.137461 3.195126 4.450821 5.448405 18 H 3.784513 2.814933 2.569030 2.011469 3.213485 19 H 4.805300 4.034874 3.196050 2.031942 2.514286 20 H 5.724208 5.247225 3.737097 3.298733 2.092103 21 H 4.108750 3.717157 2.393177 2.564341 2.085420 22 H 5.432913 4.634780 3.095292 3.001881 2.127646 23 H 8.327268 7.748607 6.414362 5.200027 4.273946 6 7 8 9 10 6 C 0.000000 7 C 1.526149 0.000000 8 O 2.431761 1.213949 0.000000 9 O 5.343229 6.000230 5.637916 0.000000 10 O 5.994396 7.059934 7.054720 2.555820 0.000000 11 N 2.752775 3.233806 2.979461 2.824105 4.361029 12 C 2.481520 3.473852 4.080273 5.262440 4.987722 13 O 2.386685 1.347020 2.252066 7.329427 8.265193 14 H 1.097663 2.119874 2.819204 5.077076 5.899445 15 H 1.092199 2.152161 3.276932 6.228809 6.550616 16 H 6.234835 6.782972 6.303494 0.972135 2.963192 17 H 6.732002 7.766107 7.739531 3.248439 0.970910 18 H 3.759456 4.199093 3.793976 1.996321 3.988206 19 H 2.606251 2.587175 2.078230 3.645369 5.315753 20 H 2.663763 3.295864 3.989785 6.193323 6.043488 21 H 3.384494 4.239398 4.611280 4.939609 4.450537 22 H 2.877443 4.132702 4.897336 5.637583 4.993268 23 H 3.221692 1.879430 2.293989 7.792878 8.925621 11 12 13 14 15 11 N 0.000000 12 C 3.669786 0.000000 13 O 4.553178 4.196701 0.000000 14 H 2.502696 3.291051 2.965178 0.000000 15 H 3.780861 2.510653 2.421611 1.769268 0.000000 16 H 3.637572 6.094834 8.125465 5.988411 7.147934 17 H 5.168342 5.449551 8.958501 6.734828 7.250728 18 H 1.014731 4.456016 5.523970 3.422242 4.769729 19 H 1.016209 3.920862 3.908401 2.478638 3.698100 20 H 4.353594 1.094679 3.731921 3.671774 2.474380 21 H 3.880880 1.088695 5.073756 4.127179 3.572631 22 H 4.220186 1.098549 4.722148 3.490422 2.606785 23 H 5.022466 4.971979 0.976962 3.733476 3.384961 16 17 18 19 20 16 H 0.000000 17 H 3.447832 0.000000 18 H 2.733179 4.794628 0.000000 19 H 4.346130 6.079326 1.725378 0.000000 20 H 6.996743 6.462292 5.216798 4.373864 0.000000 21 H 5.676085 4.760813 4.489374 4.227160 1.783270 22 H 6.516285 5.465339 4.970443 4.610510 1.786616 23 H 8.524335 9.607096 5.933240 4.233140 4.454771 21 22 23 21 H 0.000000 22 H 1.773292 0.000000 23 H 5.758688 5.596301 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.103293 -0.060897 1.557598 2 15 0 -2.565448 -0.039015 0.171251 3 7 0 -1.101360 0.617914 -0.110849 4 6 0 0.060870 0.042775 -0.235273 5 7 0 1.195168 0.818278 -0.114900 6 6 0 2.438049 0.440076 -0.767914 7 6 0 3.347474 -0.418910 0.106281 8 8 0 2.981307 -1.382236 0.747839 9 8 0 -2.514185 -1.548367 -0.500386 10 8 0 -3.547086 0.763538 -0.847410 11 7 0 0.296302 -1.274081 -0.539111 12 6 0 1.080798 2.204073 0.329413 13 8 0 4.631709 -0.015777 0.054470 14 1 0 2.223313 -0.146874 -1.670268 15 1 0 2.974075 1.340659 -1.075364 16 1 0 -3.223111 -2.088724 -0.112463 17 1 0 -4.235919 1.200404 -0.320794 18 1 0 -0.541677 -1.844710 -0.582184 19 1 0 1.105021 -1.694264 -0.089555 20 1 0 1.982826 2.478125 0.885798 21 1 0 0.211155 2.297072 0.977741 22 1 0 0.956695 2.894051 -0.516364 23 1 0 5.147819 -0.643458 0.596782 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6994120 0.3232406 0.2987343 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 992.4277602525 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.26432241 A.U. after 12 cycles Convg = 0.4064D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000576437 RMS 0.000125489 Step number 69 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.08D-01 RLast= 1.44D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00066 0.00096 0.00137 0.00378 0.00700 Eigenvalues --- 0.00791 0.01143 0.02025 0.02320 0.03473 Eigenvalues --- 0.03809 0.04073 0.04941 0.05609 0.06771 Eigenvalues --- 0.07159 0.07722 0.08036 0.10417 0.13054 Eigenvalues --- 0.14266 0.15113 0.15654 0.15786 0.15991 Eigenvalues --- 0.16102 0.16390 0.16547 0.16765 0.17320 Eigenvalues --- 0.17671 0.19094 0.21449 0.22859 0.23658 Eigenvalues --- 0.24873 0.26745 0.28950 0.31275 0.34184 Eigenvalues --- 0.34515 0.34864 0.35001 0.35203 0.40463 Eigenvalues --- 0.41632 0.42530 0.43309 0.50019 0.53915 Eigenvalues --- 0.57211 0.60264 0.61817 0.63649 0.68554 Eigenvalues --- 0.75436 0.76917 0.77682 0.78535 0.83834 Eigenvalues --- 0.95021 1.03318 1.212831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.280 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.36957 -0.29312 -0.19109 -0.00014 0.11478 Cosine: 0.998 > 0.500 Length: 1.206 GDIIS step was calculated using 5 of the last 69 vectors. Iteration 1 RMS(Cart)= 0.00587866 RMS(Int)= 0.00006417 Iteration 2 RMS(Cart)= 0.00006369 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000192 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81037 0.00016 0.00002 0.00014 0.00016 2.81053 R2 3.07897 -0.00007 0.00013 0.00012 0.00025 3.07923 R3 3.12341 -0.00024 0.00001 0.00040 0.00041 3.12382 R4 3.07357 0.00058 0.00026 0.00001 0.00027 3.07384 R5 2.46176 0.00018 0.00015 0.00027 0.00042 2.46218 R6 2.60654 -0.00013 -0.00008 -0.00006 -0.00014 2.60640 R7 2.59234 0.00024 -0.00010 0.00006 -0.00004 2.59230 R8 2.74773 -0.00029 -0.00004 -0.00070 -0.00074 2.74699 R9 2.75856 0.00007 -0.00009 0.00004 -0.00005 2.75852 R10 2.88400 0.00040 0.00016 0.00041 0.00058 2.88458 R11 2.07428 -0.00002 0.00009 -0.00007 0.00002 2.07430 R12 2.06396 0.00002 -0.00006 0.00017 0.00011 2.06407 R13 2.29403 0.00018 0.00001 0.00004 0.00005 2.29408 R14 2.54550 -0.00023 -0.00022 0.00014 -0.00009 2.54541 R15 1.83707 0.00000 -0.00002 0.00001 -0.00001 1.83706 R16 1.83475 -0.00001 -0.00003 -0.00001 -0.00004 1.83472 R17 1.91756 0.00004 0.00000 0.00004 0.00004 1.91761 R18 1.92036 0.00031 0.00004 0.00016 0.00019 1.92055 R19 2.06864 0.00005 0.00001 0.00013 0.00013 2.06878 R20 2.05734 -0.00007 0.00003 -0.00011 -0.00008 2.05725 R21 2.07596 -0.00005 -0.00003 -0.00006 -0.00008 2.07587 R22 1.84619 0.00013 -0.00006 0.00006 0.00000 1.84619 A1 2.08554 0.00005 0.00086 0.00094 0.00181 2.08734 A2 1.95690 0.00006 -0.00111 -0.00081 -0.00191 1.95499 A3 1.95285 -0.00013 -0.00029 -0.00037 -0.00066 1.95219 A4 1.84415 -0.00012 0.00032 -0.00021 0.00011 1.84426 A5 1.80796 0.00008 -0.00109 -0.00082 -0.00191 1.80605 A6 1.78730 0.00007 0.00145 0.00137 0.00283 1.79013 A7 2.26558 -0.00029 0.00016 -0.00117 -0.00102 2.26456 A8 2.06817 0.00010 -0.00042 0.00021 -0.00021 2.06796 A9 2.21190 -0.00016 0.00069 -0.00031 0.00038 2.21228 A10 2.00194 0.00005 -0.00026 0.00011 -0.00015 2.00179 A11 2.11473 -0.00005 0.00003 0.00050 0.00053 2.11526 A12 2.08964 -0.00008 -0.00009 0.00047 0.00037 2.09001 A13 2.03822 0.00015 0.00030 0.00061 0.00089 2.03911 A14 1.98068 0.00020 0.00048 0.00086 0.00134 1.98203 A15 1.91884 -0.00009 -0.00059 0.00046 -0.00013 1.91871 A16 1.90864 -0.00006 0.00002 -0.00024 -0.00023 1.90842 A17 1.86136 -0.00003 0.00044 -0.00088 -0.00043 1.86093 A18 1.91017 -0.00010 -0.00038 -0.00009 -0.00047 1.90969 A19 1.88128 0.00008 0.00001 -0.00017 -0.00016 1.88112 A20 2.17685 0.00016 0.00001 0.00030 0.00031 2.17716 A21 1.95804 0.00007 0.00005 -0.00007 -0.00001 1.95803 A22 2.14765 -0.00023 -0.00009 -0.00023 -0.00031 2.14734 A23 1.89951 0.00001 -0.00038 -0.00055 -0.00093 1.89858 A24 1.88653 -0.00019 -0.00048 -0.00093 -0.00141 1.88512 A25 1.99050 0.00002 -0.00015 0.00064 0.00049 1.99099 A26 2.02141 -0.00009 -0.00075 0.00067 -0.00008 2.02133 A27 2.03025 0.00007 -0.00028 0.00096 0.00068 2.03093 A28 1.90477 -0.00001 -0.00005 0.00027 0.00022 1.90499 A29 1.90174 0.00000 0.00023 -0.00016 0.00007 1.90181 A30 1.95063 -0.00004 0.00018 -0.00042 -0.00025 1.95038 A31 1.91150 0.00001 -0.00015 0.00016 0.00001 1.91152 A32 1.90410 0.00001 0.00000 -0.00013 -0.00013 1.90396 A33 1.89082 0.00004 -0.00021 0.00029 0.00008 1.89091 A34 1.86505 0.00002 0.00006 -0.00000 0.00005 1.86510 D1 1.70582 0.00005 0.00247 -0.00321 -0.00074 1.70508 D2 -0.51840 0.00005 0.00304 -0.00264 0.00040 -0.51800 D3 -2.39106 -0.00001 0.00175 -0.00376 -0.00202 -2.39308 D4 0.50939 -0.00006 -0.00346 -0.00574 -0.00919 0.50020 D5 2.80889 -0.00005 -0.00289 -0.00526 -0.00816 2.80073 D6 -1.58672 0.00002 -0.00344 -0.00572 -0.00916 -1.59588 D7 0.15581 -0.00003 -0.01254 -0.01372 -0.02625 0.12956 D8 -2.11334 -0.00007 -0.01264 -0.01407 -0.02671 -2.14005 D9 2.25474 0.00002 -0.01312 -0.01404 -0.02716 2.22758 D10 -2.84217 0.00008 -0.00178 0.00162 -0.00016 -2.84233 D11 0.35450 0.00014 -0.00196 0.00139 -0.00057 0.35393 D12 -2.68036 -0.00005 -0.00000 -0.00266 -0.00266 -2.68302 D13 0.14930 0.00005 0.00090 0.00336 0.00426 0.15356 D14 0.41265 -0.00010 0.00019 -0.00247 -0.00228 0.41037 D15 -3.04088 0.00000 0.00109 0.00355 0.00464 -3.03624 D16 -0.10101 0.00000 0.00039 0.00333 0.00372 -0.09729 D17 -2.52798 -0.00004 0.00198 0.00009 0.00207 -2.52591 D18 3.09386 0.00005 0.00022 0.00310 0.00333 3.09718 D19 0.66689 0.00001 0.00181 -0.00013 0.00168 0.66857 D20 -1.59290 -0.00004 -0.00072 0.00263 0.00191 -1.59099 D21 0.48991 -0.00001 -0.00025 0.00241 0.00216 0.49207 D22 2.55219 -0.00001 -0.00058 0.00234 0.00176 2.55395 D23 1.85185 -0.00011 -0.00153 -0.00319 -0.00473 1.84712 D24 -2.34853 -0.00007 -0.00106 -0.00342 -0.00448 -2.35301 D25 -0.28624 -0.00007 -0.00139 -0.00349 -0.00488 -0.29113 D26 2.59340 -0.00002 0.00201 -0.00472 -0.00271 2.59069 D27 0.50683 -0.00002 0.00209 -0.00498 -0.00289 0.50394 D28 -1.58218 -0.00005 0.00209 -0.00498 -0.00289 -1.58507 D29 -0.84677 0.00004 0.00284 0.00103 0.00386 -0.84291 D30 -2.93334 0.00004 0.00291 0.00076 0.00368 -2.92966 D31 1.26083 0.00002 0.00292 0.00076 0.00368 1.26451 D32 0.81728 -0.00003 -0.00474 -0.00395 -0.00869 0.80858 D33 -2.36182 -0.00000 -0.00527 -0.00396 -0.00922 -2.37104 D34 -1.29810 -0.00002 -0.00461 -0.00446 -0.00906 -1.30716 D35 1.80599 0.00001 -0.00513 -0.00446 -0.00959 1.79640 D36 2.95452 -0.00004 -0.00466 -0.00374 -0.00840 2.94612 D37 -0.22457 -0.00001 -0.00519 -0.00374 -0.00893 -0.23350 D38 -3.08757 0.00001 0.00069 0.00073 0.00143 -3.08614 D39 0.01725 0.00004 0.00018 0.00074 0.00092 0.01817 Item Value Threshold Converged? Maximum Force 0.000576 0.002500 YES RMS Force 0.000125 0.001667 YES Maximum Displacement 0.028071 0.010000 NO RMS Displacement 0.005880 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.487269 0.000000 3 N 2.694602 1.629456 0.000000 4 C 3.639291 2.658548 1.302928 0.000000 5 N 4.697135 3.867509 2.305236 1.379247 0.000000 6 C 6.031209 5.113269 3.604671 2.468268 1.453645 7 C 6.621729 5.924974 4.573756 3.336895 2.493416 8 O 6.274945 5.733544 4.625229 3.394565 2.961627 9 O 2.605286 1.653054 2.615841 3.037891 4.416158 10 O 2.580455 1.626605 2.556675 3.728689 4.797086 11 N 4.174016 3.196255 2.391324 1.371784 2.316245 12 C 4.915445 4.284302 2.733972 2.455851 1.459744 13 O 7.883376 7.199595 5.773099 4.582069 3.544062 14 H 6.230303 5.132649 3.752321 2.602680 2.099049 15 H 6.771586 5.843824 4.250652 3.298190 2.087576 16 H 2.624694 2.170790 3.437969 3.913605 5.285222 17 H 2.526365 2.136589 3.203277 4.457483 5.458914 18 H 3.784950 2.814947 2.569857 2.011774 3.213592 19 H 4.803825 4.033569 3.196085 2.031956 2.514506 20 H 5.725572 5.247272 3.737545 3.298472 2.092291 21 H 4.110251 3.717380 2.393635 2.564060 2.085418 22 H 5.435086 4.636283 3.096364 3.003045 2.127419 23 H 8.330080 7.749547 6.416792 5.201569 4.277471 6 7 8 9 10 6 C 0.000000 7 C 1.526453 0.000000 8 O 2.432253 1.213974 0.000000 9 O 5.342489 5.998947 5.636593 0.000000 10 O 5.994014 7.059440 7.052963 2.559004 0.000000 11 N 2.752419 3.233814 2.981368 2.822910 4.361086 12 C 2.481849 3.473064 4.074735 5.262579 4.987023 13 O 2.386896 1.346974 2.251857 7.327816 8.266102 14 H 1.097675 2.119819 2.822603 5.077257 5.900701 15 H 1.092258 2.152128 3.276578 6.228711 6.550655 16 H 6.230996 6.777015 6.296282 0.972130 2.970366 17 H 6.742528 7.774206 7.742369 3.240797 0.970890 18 H 3.758942 4.199288 3.796599 1.995014 3.988652 19 H 2.606054 2.587110 2.080658 3.643419 5.315304 20 H 2.663213 3.293464 3.981314 6.192516 6.042750 21 H 3.384253 4.237673 4.603634 4.939293 4.449766 22 H 2.879355 4.133384 4.894511 5.639765 4.993553 23 H 3.221930 1.879428 2.293708 7.790743 8.926170 11 12 13 14 15 11 N 0.000000 12 C 3.669563 0.000000 13 O 4.551756 4.201688 0.000000 14 H 2.502848 3.292492 2.960947 0.000000 15 H 3.780675 2.511847 2.422471 1.769222 0.000000 16 H 3.632989 6.092119 8.119391 5.986298 7.145240 17 H 5.170095 5.465855 8.970535 6.744637 7.264519 18 H 1.014753 4.456341 5.522363 3.421635 4.769308 19 H 1.016311 3.919787 3.906673 2.479014 3.697973 20 H 4.352307 1.094750 3.737543 3.672009 2.475169 21 H 3.879820 1.088651 5.078507 4.128111 3.573547 22 H 4.221881 1.098506 4.727126 3.494255 2.609196 23 H 5.021042 4.975867 0.976964 3.729909 3.385665 16 17 18 19 20 16 H 0.000000 17 H 3.438736 0.000000 18 H 2.729006 4.792309 0.000000 19 H 4.339419 6.080498 1.725848 0.000000 20 H 6.992298 6.478784 5.216236 4.371401 0.000000 21 H 5.672702 4.777646 4.489223 4.224806 1.783299 22 H 6.516791 5.484445 4.972290 4.611519 1.786554 23 H 8.517026 9.617348 5.931721 4.231364 4.458831 21 22 23 21 H 0.000000 22 H 1.773273 0.000000 23 H 5.762258 5.600332 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.104434 -0.065294 1.556309 2 15 0 -2.565290 -0.039490 0.170442 3 7 0 -1.101879 0.619295 -0.111620 4 6 0 0.060542 0.044213 -0.236835 5 7 0 1.194607 0.819906 -0.116336 6 6 0 2.438280 0.441467 -0.766832 7 6 0 3.347227 -0.418318 0.107607 8 8 0 2.979312 -1.377104 0.754987 9 8 0 -2.512638 -1.548635 -0.502086 10 8 0 -3.546371 0.766888 -0.845963 11 7 0 0.296455 -1.272432 -0.541113 12 6 0 1.081092 2.203812 0.333966 13 8 0 4.633248 -0.022121 0.048322 14 1 0 2.224935 -0.144979 -1.669857 15 1 0 2.975027 1.342095 -1.073099 16 1 0 -3.216452 -2.091462 -0.108358 17 1 0 -4.248505 1.181957 -0.319320 18 1 0 -0.541327 -1.843133 -0.587428 19 1 0 1.104584 -1.692855 -0.090490 20 1 0 1.983378 2.475216 0.891369 21 1 0 0.211604 2.294593 0.982742 22 1 0 0.957343 2.897278 -0.508949 23 1 0 5.148704 -0.650677 0.590245 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6994694 0.3232090 0.2987599 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 992.4063173506 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.26432793 A.U. after 10 cycles Convg = 0.7072D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000448136 RMS 0.000090503 Step number 70 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.57D+00 RLast= 5.59D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00060 0.00086 0.00139 0.00375 0.00635 Eigenvalues --- 0.00706 0.01126 0.02230 0.02403 0.03557 Eigenvalues --- 0.03761 0.04105 0.04843 0.05612 0.06790 Eigenvalues --- 0.06895 0.07713 0.08031 0.10428 0.13057 Eigenvalues --- 0.13883 0.15086 0.15678 0.15823 0.16040 Eigenvalues --- 0.16104 0.16415 0.16486 0.16680 0.17367 Eigenvalues --- 0.17651 0.19010 0.21433 0.22742 0.23806 Eigenvalues --- 0.24899 0.26930 0.28438 0.31813 0.34188 Eigenvalues --- 0.34523 0.34833 0.34873 0.35235 0.37468 Eigenvalues --- 0.41900 0.42555 0.44269 0.49717 0.52985 Eigenvalues --- 0.57886 0.58401 0.61555 0.63968 0.65323 Eigenvalues --- 0.75402 0.76805 0.77823 0.78315 0.83896 Eigenvalues --- 0.94827 1.02981 1.204811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.366 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.82189 -0.21777 -0.74546 -0.53158 1.15277 DIIS coeff's: -0.57731 0.09747 Cosine: 0.906 > 0.500 Length: 1.269 GDIIS step was calculated using 7 of the last 70 vectors. Iteration 1 RMS(Cart)= 0.00665703 RMS(Int)= 0.00006925 Iteration 2 RMS(Cart)= 0.00007038 RMS(Int)= 0.00000707 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000707 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81053 0.00016 0.00026 0.00012 0.00039 2.81092 R2 3.07923 -0.00020 -0.00001 -0.00036 -0.00037 3.07886 R3 3.12382 -0.00013 0.00026 0.00019 0.00045 3.12426 R4 3.07384 0.00045 0.00075 0.00025 0.00100 3.07484 R5 2.46218 0.00006 0.00075 -0.00017 0.00058 2.46275 R6 2.60640 -0.00023 -0.00059 -0.00047 -0.00106 2.60534 R7 2.59230 0.00021 0.00023 0.00037 0.00060 2.59290 R8 2.74699 -0.00026 -0.00097 -0.00042 -0.00139 2.74560 R9 2.75852 0.00007 0.00024 -0.00002 0.00022 2.75874 R10 2.88458 0.00021 0.00118 -0.00010 0.00108 2.88566 R11 2.07430 -0.00002 0.00005 -0.00018 -0.00013 2.07418 R12 2.06407 0.00001 0.00002 0.00015 0.00017 2.06424 R13 2.29408 0.00013 0.00017 -0.00002 0.00015 2.29423 R14 2.54541 -0.00020 -0.00032 -0.00019 -0.00051 2.54490 R15 1.83706 0.00001 -0.00001 0.00005 0.00004 1.83710 R16 1.83472 0.00004 -0.00007 0.00016 0.00009 1.83480 R17 1.91761 0.00001 0.00007 0.00004 0.00011 1.91772 R18 1.92055 0.00018 0.00047 -0.00004 0.00043 1.92098 R19 2.06878 0.00001 0.00011 -0.00006 0.00005 2.06883 R20 2.05725 -0.00004 -0.00011 -0.00001 -0.00012 2.05713 R21 2.07587 -0.00004 -0.00025 0.00006 -0.00019 2.07569 R22 1.84619 0.00011 0.00002 0.00012 0.00014 1.84633 A1 2.08734 0.00002 0.00190 0.00019 0.00209 2.08943 A2 1.95499 0.00004 -0.00201 -0.00013 -0.00213 1.95285 A3 1.95219 -0.00006 -0.00107 0.00014 -0.00093 1.95126 A4 1.84426 -0.00005 0.00043 -0.00007 0.00036 1.84462 A5 1.80605 0.00004 -0.00177 -0.00039 -0.00216 1.80389 A6 1.79013 0.00002 0.00280 0.00026 0.00306 1.79319 A7 2.26456 -0.00014 -0.00145 0.00043 -0.00102 2.26354 A8 2.06796 0.00004 -0.00015 -0.00022 -0.00036 2.06760 A9 2.21228 -0.00014 -0.00005 0.00007 0.00002 2.21230 A10 2.00179 0.00010 0.00014 0.00011 0.00026 2.00204 A11 2.11526 0.00001 0.00028 0.00063 0.00088 2.11613 A12 2.09001 -0.00007 0.00020 0.00036 0.00053 2.09054 A13 2.03911 0.00008 0.00179 0.00001 0.00178 2.04089 A14 1.98203 0.00005 0.00084 -0.00000 0.00084 1.98287 A15 1.91871 -0.00005 -0.00078 0.00006 -0.00072 1.91800 A16 1.90842 0.00000 -0.00000 0.00018 0.00018 1.90859 A17 1.86093 0.00000 -0.00000 -0.00055 -0.00055 1.86038 A18 1.90969 -0.00004 -0.00079 0.00054 -0.00024 1.90946 A19 1.88112 0.00004 0.00071 -0.00026 0.00046 1.88157 A20 2.17716 0.00009 -0.00017 0.00049 0.00033 2.17748 A21 1.95803 -0.00002 0.00014 -0.00036 -0.00021 1.95782 A22 2.14734 -0.00007 -0.00001 -0.00012 -0.00012 2.14722 A23 1.89858 0.00003 -0.00114 0.00025 -0.00089 1.89768 A24 1.88512 -0.00010 -0.00212 0.00008 -0.00204 1.88309 A25 1.99099 -0.00004 -0.00030 -0.00055 -0.00084 1.99015 A26 2.02133 -0.00008 -0.00036 -0.00111 -0.00146 2.01987 A27 2.03093 0.00005 0.00006 -0.00079 -0.00071 2.03022 A28 1.90499 -0.00004 -0.00033 0.00019 -0.00014 1.90485 A29 1.90181 -0.00001 0.00018 -0.00013 0.00005 1.90186 A30 1.95038 -0.00000 0.00006 -0.00043 -0.00037 1.95002 A31 1.91152 0.00002 -0.00008 0.00021 0.00013 1.91164 A32 1.90396 0.00001 -0.00003 0.00007 0.00004 1.90401 A33 1.89091 0.00002 0.00020 0.00010 0.00030 1.89121 A34 1.86510 -0.00001 -0.00042 0.00043 0.00001 1.86511 D1 1.70508 0.00003 -0.00201 0.00067 -0.00134 1.70374 D2 -0.51800 0.00001 -0.00111 0.00077 -0.00034 -0.51834 D3 -2.39308 -0.00000 -0.00366 0.00065 -0.00301 -2.39609 D4 0.50020 -0.00006 -0.00819 -0.00112 -0.00931 0.49090 D5 2.80073 -0.00005 -0.00685 -0.00102 -0.00787 2.79286 D6 -1.59588 -0.00001 -0.00761 -0.00137 -0.00898 -1.60486 D7 0.12956 -0.00002 -0.02602 -0.00275 -0.02877 0.10079 D8 -2.14005 -0.00003 -0.02643 -0.00279 -0.02922 -2.16928 D9 2.22758 0.00001 -0.02725 -0.00268 -0.02993 2.19764 D10 -2.84233 0.00006 0.00166 0.00048 0.00214 -2.84019 D11 0.35393 0.00013 0.00281 0.00129 0.00411 0.35803 D12 -2.68302 0.00000 -0.00355 -0.00111 -0.00466 -2.68769 D13 0.15356 0.00006 0.00535 0.00274 0.00809 0.16165 D14 0.41037 -0.00007 -0.00459 -0.00182 -0.00641 0.40396 D15 -3.03624 -0.00000 0.00432 0.00202 0.00635 -3.02989 D16 -0.09729 -0.00007 0.00081 -0.00208 -0.00129 -0.09858 D17 -2.52591 -0.00001 0.00143 0.00132 0.00275 -2.52316 D18 3.09718 -0.00001 0.00193 -0.00129 0.00064 3.09782 D19 0.66857 0.00005 0.00255 0.00211 0.00467 0.67324 D20 -1.59099 -0.00002 0.00302 0.00047 0.00349 -1.58750 D21 0.49207 -0.00002 0.00303 -0.00019 0.00284 0.49491 D22 2.55395 0.00000 0.00344 -0.00037 0.00308 2.55703 D23 1.84712 -0.00006 -0.00540 -0.00332 -0.00872 1.83840 D24 -2.35301 -0.00006 -0.00538 -0.00399 -0.00937 -2.36237 D25 -0.29113 -0.00004 -0.00497 -0.00416 -0.00913 -0.30025 D26 2.59069 -0.00003 -0.00028 -0.00476 -0.00505 2.58564 D27 0.50394 -0.00002 -0.00010 -0.00505 -0.00515 0.49879 D28 -1.58507 -0.00004 -0.00050 -0.00482 -0.00532 -1.59040 D29 -0.84291 0.00002 0.00800 -0.00098 0.00702 -0.83589 D30 -2.92966 0.00003 0.00819 -0.00127 0.00692 -2.92274 D31 1.26451 0.00001 0.00778 -0.00104 0.00675 1.27126 D32 0.80858 -0.00002 -0.00045 -0.00082 -0.00127 0.80731 D33 -2.37104 -0.00001 -0.00086 -0.00046 -0.00132 -2.37236 D34 -1.30716 0.00002 0.00000 -0.00051 -0.00051 -1.30767 D35 1.79640 0.00002 -0.00041 -0.00015 -0.00056 1.79584 D36 2.94612 -0.00001 -0.00044 -0.00018 -0.00063 2.94549 D37 -0.23350 -0.00001 -0.00086 0.00018 -0.00068 -0.23418 D38 -3.08614 0.00001 0.00149 -0.00023 0.00126 -3.08488 D39 0.01817 0.00002 0.00109 0.00014 0.00123 0.01940 Item Value Threshold Converged? Maximum Force 0.000448 0.002500 YES RMS Force 0.000091 0.001667 YES Maximum Displacement 0.029574 0.010000 NO RMS Displacement 0.006652 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.487474 0.000000 3 N 2.696237 1.629263 0.000000 4 C 3.640196 2.658009 1.303232 0.000000 5 N 4.697328 3.866272 2.304761 1.378688 0.000000 6 C 6.030483 5.112630 3.604885 2.467747 1.452908 7 C 6.617595 5.921775 4.572786 3.335954 2.493975 8 O 6.268584 5.728559 4.623400 3.393528 2.962633 9 O 2.603783 1.653290 2.616235 3.037492 4.415222 10 O 2.580258 1.627134 2.554753 3.727722 4.795141 11 N 4.175385 3.196054 2.391894 1.372102 2.316230 12 C 4.913431 4.283280 2.734510 2.455850 1.459860 13 O 7.879232 7.196601 5.772290 4.581044 3.544434 14 H 6.231097 5.133744 3.753592 2.602455 2.097843 15 H 6.772197 5.844589 4.251860 3.298317 2.087131 16 H 2.619504 2.170395 3.436773 3.910461 5.281152 17 H 2.522208 2.135665 3.211724 4.464442 5.469525 18 H 3.785866 2.814181 2.569670 2.011573 3.213173 19 H 4.802228 4.031249 3.195628 2.031519 2.514878 20 H 5.722320 5.245168 3.737686 3.297243 2.092310 21 H 4.106822 3.715323 2.394128 2.563261 2.085508 22 H 5.434262 4.637563 3.097825 3.004936 2.127185 23 H 8.324785 7.745678 6.415745 5.200593 4.278395 6 7 8 9 10 6 C 0.000000 7 C 1.527023 0.000000 8 O 2.433047 1.214055 0.000000 9 O 5.342404 5.995966 5.631592 0.000000 10 O 5.994511 7.057962 7.049832 2.562740 0.000000 11 N 2.751541 3.233409 2.982018 2.821977 4.360784 12 C 2.482674 3.470527 4.070413 5.262384 4.987123 13 O 2.386998 1.346704 2.251613 7.324945 8.265031 14 H 1.097606 2.119848 2.823084 5.078922 5.903688 15 H 1.092348 2.152522 3.277121 6.230066 6.552630 16 H 6.227476 6.768763 6.284870 0.972153 2.977997 17 H 6.753912 7.780940 7.743863 3.232138 0.970936 18 H 3.758341 4.198655 3.796505 1.993154 3.987881 19 H 2.605095 2.586262 2.081058 3.640133 5.313859 20 H 2.661982 3.287567 3.973239 6.190079 6.042588 21 H 3.383921 4.232861 4.595952 4.937182 4.449537 22 H 2.883159 4.134097 4.893710 5.643954 4.995872 23 H 3.222203 1.879254 2.293401 7.786636 8.924318 11 12 13 14 15 11 N 0.000000 12 C 3.669623 0.000000 13 O 4.550741 4.199835 0.000000 14 H 2.500778 3.295304 2.960372 0.000000 15 H 3.779970 2.514945 2.422519 1.769534 0.000000 16 H 3.629254 6.088227 8.111179 5.985494 7.143597 17 H 5.171482 5.483278 8.979433 6.756000 7.280441 18 H 1.014812 4.455904 5.521249 3.420592 4.768977 19 H 1.016539 3.918188 3.905252 2.476709 3.697106 20 H 4.350301 1.094777 3.732700 3.672259 2.477225 21 H 3.878545 1.088588 5.074711 4.129674 3.576076 22 H 4.224853 1.098405 4.727994 3.501930 2.614612 23 H 5.020245 4.973340 0.977038 3.729169 3.385856 16 17 18 19 20 16 H 0.000000 17 H 3.428165 0.000000 18 H 2.725151 4.788249 0.000000 19 H 4.331696 6.080490 1.725710 0.000000 20 H 6.985199 6.496304 5.213758 4.367169 0.000000 21 H 5.666477 4.795548 4.487139 4.220998 1.783350 22 H 6.518461 5.505658 4.975095 4.613215 1.786521 23 H 8.506757 9.623927 5.930599 4.230137 4.453021 21 22 23 21 H 0.000000 22 H 1.773333 0.000000 23 H 5.757264 5.600500 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.102187 -0.065710 1.557153 2 15 0 -2.563860 -0.039204 0.170762 3 7 0 -1.101999 0.620736 -0.115488 4 6 0 0.060606 0.045523 -0.241567 5 7 0 1.194000 0.821400 -0.122340 6 6 0 2.438766 0.441470 -0.768214 7 6 0 3.345430 -0.418601 0.109304 8 8 0 2.975514 -1.376156 0.757518 9 8 0 -2.511349 -1.549814 -0.499065 10 8 0 -3.546305 0.769200 -0.843559 11 7 0 0.296402 -1.271030 -0.547755 12 6 0 1.082164 2.202511 0.337243 13 8 0 4.631737 -0.024033 0.051507 14 1 0 2.227029 -0.146138 -1.670780 15 1 0 2.977229 1.341299 -1.074136 16 1 0 -3.209469 -2.093972 -0.097068 17 1 0 -4.261482 1.161375 -0.316835 18 1 0 -0.541867 -1.841166 -0.593497 19 1 0 1.103507 -1.691701 -0.095021 20 1 0 1.985214 2.469209 0.895730 21 1 0 0.213258 2.289902 0.987159 22 1 0 0.958755 2.901320 -0.501167 23 1 0 5.145829 -0.653131 0.594230 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6984239 0.3234046 0.2989786 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 992.4745884201 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.26433245 A.U. after 10 cycles Convg = 0.7434D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000158741 RMS 0.000044862 Step number 71 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.28D+00 RLast= 5.99D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00059 0.00093 0.00135 0.00375 0.00512 Eigenvalues --- 0.00753 0.01107 0.01963 0.02291 0.03546 Eigenvalues --- 0.03737 0.04102 0.04706 0.05613 0.06715 Eigenvalues --- 0.06852 0.07711 0.08021 0.10439 0.13012 Eigenvalues --- 0.14126 0.15069 0.15694 0.15895 0.15953 Eigenvalues --- 0.16096 0.16387 0.16557 0.16712 0.17322 Eigenvalues --- 0.17592 0.19169 0.21515 0.22408 0.23787 Eigenvalues --- 0.24934 0.26945 0.29088 0.32160 0.34175 Eigenvalues --- 0.34519 0.34690 0.34878 0.35249 0.37057 Eigenvalues --- 0.42149 0.42635 0.44681 0.49499 0.53013 Eigenvalues --- 0.57554 0.57947 0.61588 0.64188 0.65305 Eigenvalues --- 0.75382 0.76770 0.77874 0.79274 0.84112 Eigenvalues --- 0.94784 1.02615 1.186221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.415 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.37541 -0.36749 -0.07542 0.07459 0.12314 DIIS coeff's: -0.14265 0.19431 -0.18189 Cosine: 0.577 > 0.500 Length: 2.979 GDIIS step was calculated using 8 of the last 71 vectors. Iteration 1 RMS(Cart)= 0.01329911 RMS(Int)= 0.00011781 Iteration 2 RMS(Cart)= 0.00016850 RMS(Int)= 0.00001592 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001592 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81092 0.00004 0.00014 -0.00004 0.00010 2.81102 R2 3.07886 -0.00016 -0.00016 -0.00009 -0.00025 3.07861 R3 3.12426 -0.00002 0.00040 -0.00020 0.00019 3.12446 R4 3.07484 0.00012 -0.00010 0.00024 0.00013 3.07497 R5 2.46275 -0.00004 -0.00003 -0.00006 -0.00008 2.46267 R6 2.60534 -0.00003 -0.00037 0.00002 -0.00035 2.60499 R7 2.59290 0.00009 0.00067 -0.00004 0.00064 2.59353 R8 2.74560 -0.00000 -0.00087 -0.00011 -0.00098 2.74462 R9 2.75874 0.00001 0.00001 -0.00000 0.00001 2.75875 R10 2.88566 -0.00001 0.00024 -0.00017 0.00008 2.88573 R11 2.07418 0.00001 0.00028 0.00010 0.00038 2.07456 R12 2.06424 -0.00003 0.00011 -0.00007 0.00004 2.06428 R13 2.29423 0.00002 -0.00011 -0.00001 -0.00012 2.29412 R14 2.54490 -0.00000 0.00008 -0.00014 -0.00005 2.54485 R15 1.83710 -0.00001 0.00004 -0.00003 0.00001 1.83712 R16 1.83480 0.00004 0.00004 0.00002 0.00006 1.83486 R17 1.91772 0.00000 0.00013 -0.00003 0.00010 1.91782 R18 1.92098 0.00001 0.00018 -0.00007 0.00011 1.92109 R19 2.06883 0.00001 0.00011 0.00003 0.00014 2.06897 R20 2.05713 0.00000 -0.00012 0.00003 -0.00009 2.05704 R21 2.07569 -0.00001 0.00003 -0.00005 -0.00002 2.07566 R22 1.84633 0.00005 0.00005 -0.00001 0.00004 1.84638 A1 2.08943 -0.00003 0.00019 -0.00017 0.00002 2.08945 A2 1.95285 0.00001 -0.00054 -0.00014 -0.00068 1.95218 A3 1.95126 0.00002 0.00005 0.00019 0.00024 1.95150 A4 1.84462 0.00000 0.00030 0.00028 0.00058 1.84520 A5 1.80389 0.00002 -0.00039 0.00005 -0.00034 1.80355 A6 1.79319 -0.00004 0.00046 -0.00021 0.00025 1.79344 A7 2.26354 0.00008 -0.00001 0.00040 0.00040 2.26393 A8 2.06760 -0.00003 0.00062 0.00007 0.00069 2.06829 A9 2.21230 -0.00012 -0.00016 -0.00011 -0.00027 2.21203 A10 2.00204 0.00015 -0.00049 0.00003 -0.00046 2.00158 A11 2.11613 0.00016 0.00028 0.00041 0.00069 2.11683 A12 2.09054 -0.00004 0.00017 0.00013 0.00030 2.09083 A13 2.04089 -0.00011 -0.00062 0.00006 -0.00055 2.04034 A14 1.98287 -0.00001 0.00276 -0.00009 0.00267 1.98554 A15 1.91800 -0.00001 -0.00004 -0.00009 -0.00012 1.91788 A16 1.90859 0.00002 0.00031 0.00011 0.00042 1.90901 A17 1.86038 0.00004 -0.00171 0.00023 -0.00148 1.85890 A18 1.90946 -0.00003 -0.00051 -0.00007 -0.00060 1.90886 A19 1.88157 0.00001 -0.00101 -0.00010 -0.00112 1.88046 A20 2.17748 -0.00002 0.00058 -0.00023 0.00032 2.17781 A21 1.95782 0.00001 -0.00056 -0.00003 -0.00062 1.95720 A22 2.14722 0.00001 -0.00008 0.00025 0.00014 2.14736 A23 1.89768 0.00005 -0.00069 0.00010 -0.00059 1.89709 A24 1.88309 0.00005 -0.00029 0.00033 0.00005 1.88313 A25 1.99015 -0.00005 -0.00105 0.00004 -0.00108 1.98907 A26 2.01987 0.00002 -0.00265 0.00013 -0.00259 2.01729 A27 2.03022 0.00000 -0.00106 0.00005 -0.00110 2.02912 A28 1.90485 -0.00001 0.00033 0.00005 0.00038 1.90523 A29 1.90186 -0.00001 -0.00040 0.00010 -0.00030 1.90156 A30 1.95002 0.00002 -0.00008 0.00005 -0.00003 1.94998 A31 1.91164 0.00001 0.00020 -0.00010 0.00010 1.91175 A32 1.90401 -0.00001 -0.00027 -0.00004 -0.00031 1.90370 A33 1.89121 0.00000 0.00023 -0.00007 0.00016 1.89136 A34 1.86511 0.00000 -0.00009 -0.00005 -0.00014 1.86498 D1 1.70374 -0.00002 -0.00028 0.00109 0.00081 1.70455 D2 -0.51834 -0.00001 0.00004 0.00115 0.00119 -0.51715 D3 -2.39609 0.00002 -0.00042 0.00127 0.00085 -2.39524 D4 0.49090 -0.00004 -0.00775 -0.00242 -0.01017 0.48072 D5 2.79286 -0.00006 -0.00766 -0.00252 -0.01018 2.78268 D6 -1.60486 -0.00005 -0.00782 -0.00245 -0.01027 -1.61513 D7 0.10079 0.00001 -0.00460 0.00260 -0.00200 0.09879 D8 -2.16928 0.00001 -0.00460 0.00265 -0.00194 -2.17122 D9 2.19764 0.00001 -0.00494 0.00240 -0.00254 2.19510 D10 -2.84019 0.00003 0.00219 0.00004 0.00223 -2.83796 D11 0.35803 0.00007 0.00277 0.00042 0.00319 0.36122 D12 -2.68769 0.00001 0.00329 -0.00083 0.00246 -2.68522 D13 0.16165 -0.00001 0.00257 0.00155 0.00411 0.16576 D14 0.40396 -0.00003 0.00278 -0.00117 0.00162 0.40559 D15 -3.02989 -0.00005 0.00207 0.00121 0.00327 -3.02662 D16 -0.09858 -0.00004 -0.00119 -0.00026 -0.00143 -0.10001 D17 -2.52316 -0.00001 0.00547 -0.00057 0.00488 -2.51828 D18 3.09782 -0.00001 -0.00066 0.00010 -0.00054 3.09728 D19 0.67324 0.00003 0.00600 -0.00020 0.00577 0.67901 D20 -1.58750 -0.00007 0.00034 0.00020 0.00055 -1.58695 D21 0.49491 -0.00003 -0.00006 0.00038 0.00033 0.49524 D22 2.55703 -0.00002 -0.00112 0.00027 -0.00085 2.55618 D23 1.83840 -0.00006 0.00094 -0.00212 -0.00119 1.83722 D24 -2.36237 -0.00003 0.00054 -0.00194 -0.00140 -2.36377 D25 -0.30025 -0.00001 -0.00052 -0.00205 -0.00258 -0.30284 D26 2.58564 -0.00002 -0.00611 -0.00146 -0.00757 2.57807 D27 0.49879 -0.00002 -0.00631 -0.00143 -0.00774 0.49105 D28 -1.59040 -0.00003 -0.00628 -0.00144 -0.00772 -1.59812 D29 -0.83589 0.00000 -0.00667 0.00088 -0.00579 -0.84168 D30 -2.92274 0.00000 -0.00687 0.00091 -0.00596 -2.92870 D31 1.27126 -0.00000 -0.00684 0.00090 -0.00594 1.26531 D32 0.80731 0.00000 -0.02661 -0.00072 -0.02733 0.77998 D33 -2.37236 0.00000 -0.03067 -0.00106 -0.03173 -2.40409 D34 -1.30767 -0.00000 -0.02709 -0.00072 -0.02779 -1.33546 D35 1.79584 -0.00000 -0.03115 -0.00105 -0.03219 1.76365 D36 2.94549 -0.00001 -0.02468 -0.00069 -0.02538 2.92012 D37 -0.23418 -0.00001 -0.02874 -0.00103 -0.02978 -0.26396 D38 -3.08488 -0.00001 0.00616 0.00012 0.00627 -3.07860 D39 0.01940 -0.00001 0.00218 -0.00022 0.00197 0.02137 Item Value Threshold Converged? Maximum Force 0.000159 0.002500 YES RMS Force 0.000045 0.001667 YES Maximum Displacement 0.068706 0.010000 NO RMS Displacement 0.013291 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.487527 0.000000 3 N 2.696185 1.629132 0.000000 4 C 3.640634 2.658092 1.303188 0.000000 5 N 4.696782 3.866171 2.305033 1.378502 0.000000 6 C 6.030480 5.112470 3.604451 2.467609 1.452388 7 C 6.622073 5.924515 4.575440 3.338056 2.495750 8 O 6.266330 5.727744 4.621373 3.392778 2.956932 9 O 2.603320 1.653392 2.616788 3.038328 4.415905 10 O 2.580570 1.627205 2.554365 3.727172 4.795280 11 N 4.177786 3.196760 2.391996 1.372439 2.316016 12 C 4.910850 4.283436 2.735827 2.455905 1.459866 13 O 7.894211 7.204755 5.781553 4.586587 3.555394 14 H 6.231995 5.133868 3.752720 2.602600 2.097456 15 H 6.771250 5.844140 4.251225 3.298147 2.086993 16 H 2.615962 2.170076 3.435456 3.908038 5.278039 17 H 2.522554 2.135781 3.212144 4.464680 5.470492 18 H 3.788277 2.814134 2.568758 2.011229 3.212612 19 H 4.800349 4.028786 3.193656 2.030265 2.513991 20 H 5.715838 5.242645 3.737416 3.295980 2.092640 21 H 4.101675 3.712166 2.392462 2.561397 2.085261 22 H 5.436491 4.643445 3.103574 3.008119 2.127159 23 H 8.341272 7.754305 6.425286 5.206021 4.288468 6 7 8 9 10 6 C 0.000000 7 C 1.527064 0.000000 8 O 2.433234 1.213994 0.000000 9 O 5.343822 5.997807 5.634705 0.000000 10 O 5.993469 7.059352 7.049026 2.563127 0.000000 11 N 2.751860 3.234382 2.988109 2.822809 4.359601 12 C 2.481815 3.471274 4.058036 5.263489 4.989961 13 O 2.386515 1.346677 2.251619 7.324814 8.270184 14 H 1.097808 2.118905 2.832143 5.081733 5.901603 15 H 1.092369 2.152138 3.275228 6.231832 6.551604 16 H 6.225468 6.765885 6.281895 0.972160 2.983051 17 H 6.753652 7.783878 7.742788 3.231588 0.970965 18 H 3.758657 4.199944 3.803862 1.993048 3.985391 19 H 2.608059 2.589066 2.089247 3.637806 5.310985 20 H 2.663625 3.288568 3.955348 6.188082 6.044135 21 H 3.383470 4.236720 4.585078 4.934478 4.448736 22 H 2.879663 4.131047 4.882416 5.651864 5.005116 23 H 3.221688 1.879154 2.293367 7.785782 8.929789 11 12 13 14 15 11 N 0.000000 12 C 3.669533 0.000000 13 O 4.546416 4.219563 0.000000 14 H 2.502029 3.295096 2.945026 0.000000 15 H 3.780358 2.514623 2.425088 1.768992 0.000000 16 H 3.626813 6.085298 8.107035 5.986227 7.142320 17 H 5.171187 5.486627 8.989063 6.754553 7.280016 18 H 1.014865 4.455398 5.516307 3.421962 4.769278 19 H 1.016597 3.915805 3.902538 2.483272 3.700112 20 H 4.348566 1.094849 3.761736 3.674662 2.482268 21 H 3.877110 1.088540 5.099912 4.128551 3.575961 22 H 4.227745 1.098394 4.737987 3.500202 2.608986 23 H 5.015514 4.991662 0.977060 3.715540 3.387904 16 17 18 19 20 16 H 0.000000 17 H 3.431636 0.000000 18 H 2.722687 4.786557 0.000000 19 H 4.324253 6.078070 1.725217 0.000000 20 H 6.977712 6.498209 5.211188 4.362617 0.000000 21 H 5.659709 4.795710 4.484603 4.217294 1.783436 22 H 6.523870 5.514942 4.978611 4.613681 1.786377 23 H 8.501314 9.634290 5.925193 4.226379 4.478864 21 22 23 21 H 0.000000 22 H 1.773386 0.000000 23 H 5.782503 5.609658 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.106524 -0.063250 1.553094 2 15 0 -2.565086 -0.040394 0.167793 3 7 0 -1.103556 0.620479 -0.117250 4 6 0 0.060124 0.046782 -0.239792 5 7 0 1.192533 0.823334 -0.117785 6 6 0 2.438490 0.446494 -0.762002 7 6 0 3.347333 -0.414687 0.112237 8 8 0 2.975291 -1.358821 0.778554 9 8 0 -2.509829 -1.553511 -0.496383 10 8 0 -3.545903 0.763823 -0.851534 11 7 0 0.298241 -1.269717 -0.545932 12 6 0 1.079541 2.202999 0.345859 13 8 0 4.638243 -0.041342 0.024481 14 1 0 2.228949 -0.139571 -1.666326 15 1 0 2.976124 1.347389 -1.066315 16 1 0 -3.202514 -2.099045 -0.086900 17 1 0 -4.263818 1.155428 -0.328068 18 1 0 -0.539863 -1.840074 -0.593110 19 1 0 1.102239 -1.688836 -0.086155 20 1 0 1.978734 2.466595 0.912131 21 1 0 0.205818 2.289263 0.989354 22 1 0 0.963721 2.904962 -0.490982 23 1 0 5.153227 -0.673587 0.562724 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7002106 0.3230303 0.2988195 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 992.3607428992 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.26433193 A.U. after 11 cycles Convg = 0.6925D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000312092 RMS 0.000057626 Step number 72 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-3.10D+00 RLast= 7.68D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00064 0.00093 0.00143 0.00384 0.00449 Eigenvalues --- 0.00738 0.01107 0.01809 0.02288 0.03543 Eigenvalues --- 0.03747 0.04134 0.04652 0.05683 0.06654 Eigenvalues --- 0.06850 0.07713 0.08021 0.10470 0.13006 Eigenvalues --- 0.14189 0.15066 0.15698 0.15824 0.15954 Eigenvalues --- 0.16109 0.16393 0.16545 0.16718 0.17443 Eigenvalues --- 0.17619 0.19102 0.21524 0.22464 0.23952 Eigenvalues --- 0.24960 0.27150 0.29105 0.32146 0.34176 Eigenvalues --- 0.34520 0.34775 0.34876 0.35259 0.38505 Eigenvalues --- 0.42273 0.42793 0.45505 0.49416 0.53240 Eigenvalues --- 0.57564 0.58158 0.61721 0.64312 0.66617 Eigenvalues --- 0.75445 0.76762 0.77838 0.78435 0.84192 Eigenvalues --- 0.94770 1.02434 1.180661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.102 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.85107 0.52770 -0.51914 -0.40949 0.76896 DIIS coeff's: 0.09940 -0.55884 0.38269 -0.14236 Cosine: 0.551 > 0.500 Length: 1.314 GDIIS step was calculated using 9 of the last 72 vectors. Iteration 1 RMS(Cart)= 0.00501392 RMS(Int)= 0.00001478 Iteration 2 RMS(Cart)= 0.00001917 RMS(Int)= 0.00000784 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000784 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81102 -0.00002 0.00005 -0.00005 0.00000 2.81102 R2 3.07861 -0.00008 -0.00018 -0.00002 -0.00020 3.07842 R3 3.12446 -0.00003 0.00012 -0.00011 0.00001 3.12447 R4 3.07497 0.00003 0.00006 0.00007 0.00012 3.07509 R5 2.46267 -0.00008 -0.00003 0.00003 0.00000 2.46267 R6 2.60499 -0.00011 -0.00014 -0.00005 -0.00019 2.60480 R7 2.59353 0.00013 0.00006 0.00003 0.00009 2.59363 R8 2.74462 -0.00002 -0.00008 0.00002 -0.00006 2.74455 R9 2.75875 -0.00002 0.00001 -0.00004 -0.00002 2.75872 R10 2.88573 -0.00017 0.00002 -0.00004 -0.00002 2.88571 R11 2.07456 -0.00004 -0.00019 0.00005 -0.00014 2.07441 R12 2.06428 0.00002 0.00007 -0.00006 0.00002 2.06429 R13 2.29412 -0.00003 0.00002 -0.00000 0.00002 2.29413 R14 2.54485 0.00008 -0.00001 0.00003 0.00002 2.54487 R15 1.83712 -0.00001 0.00001 -0.00002 -0.00001 1.83711 R16 1.83486 0.00001 0.00005 -0.00003 0.00002 1.83488 R17 1.91782 0.00002 0.00000 0.00000 0.00000 1.91782 R18 1.92109 -0.00006 -0.00002 -0.00002 -0.00004 1.92105 R19 2.06897 -0.00001 -0.00003 0.00002 -0.00001 2.06895 R20 2.05704 0.00002 -0.00003 0.00004 0.00001 2.05705 R21 2.07566 -0.00001 0.00003 -0.00004 -0.00001 2.07565 R22 1.84638 -0.00001 0.00006 -0.00002 0.00003 1.84641 A1 2.08945 -0.00002 0.00002 -0.00006 -0.00003 2.08942 A2 1.95218 0.00000 0.00019 -0.00006 0.00012 1.95230 A3 1.95150 0.00004 -0.00006 0.00008 0.00002 1.95152 A4 1.84520 -0.00001 -0.00024 0.00013 -0.00011 1.84509 A5 1.80355 0.00000 0.00013 0.00000 0.00013 1.80368 A6 1.79344 -0.00003 -0.00006 -0.00010 -0.00016 1.79328 A7 2.26393 0.00004 0.00012 -0.00007 0.00006 2.26399 A8 2.06829 0.00001 -0.00010 0.00008 -0.00003 2.06826 A9 2.21203 -0.00003 -0.00011 -0.00021 -0.00033 2.21170 A10 2.00158 0.00002 0.00020 0.00013 0.00033 2.00192 A11 2.11683 -0.00005 0.00020 0.00009 0.00028 2.11711 A12 2.09083 0.00003 0.00032 0.00004 0.00035 2.09118 A13 2.04034 0.00003 0.00007 0.00023 0.00028 2.04062 A14 1.98554 -0.00031 -0.00060 -0.00029 -0.00090 1.98464 A15 1.91788 0.00011 0.00015 -0.00017 -0.00002 1.91785 A16 1.90901 0.00007 -0.00007 0.00003 -0.00004 1.90897 A17 1.85890 0.00007 0.00005 0.00035 0.00039 1.85929 A18 1.90886 0.00012 0.00034 -0.00001 0.00033 1.90919 A19 1.88046 -0.00004 0.00020 0.00011 0.00031 1.88076 A20 2.17781 -0.00002 0.00008 -0.00018 -0.00012 2.17769 A21 1.95720 -0.00012 0.00009 0.00002 0.00010 1.95730 A22 2.14736 0.00014 -0.00007 0.00016 0.00007 2.14743 A23 1.89709 0.00002 0.00020 -0.00002 0.00018 1.89727 A24 1.88313 0.00004 -0.00010 0.00011 0.00002 1.88315 A25 1.98907 -0.00002 0.00005 -0.00021 -0.00019 1.98889 A26 2.01729 0.00010 0.00029 0.00034 0.00060 2.01789 A27 2.02912 -0.00006 0.00002 -0.00008 -0.00010 2.02902 A28 1.90523 -0.00003 -0.00003 0.00005 0.00002 1.90525 A29 1.90156 0.00002 -0.00009 0.00010 0.00001 1.90157 A30 1.94998 -0.00000 -0.00018 -0.00001 -0.00019 1.94979 A31 1.91175 0.00000 0.00016 -0.00005 0.00011 1.91186 A32 1.90370 0.00002 0.00006 -0.00008 -0.00002 1.90368 A33 1.89136 -0.00000 0.00008 -0.00001 0.00007 1.89144 A34 1.86498 -0.00001 0.00022 -0.00018 0.00004 1.86502 D1 1.70455 -0.00003 -0.00041 -0.00013 -0.00055 1.70400 D2 -0.51715 -0.00001 -0.00047 -0.00012 -0.00059 -0.51774 D3 -2.39524 0.00002 -0.00037 -0.00006 -0.00043 -2.39566 D4 0.48072 -0.00001 0.00129 -0.00042 0.00087 0.48159 D5 2.78268 -0.00004 0.00127 -0.00044 0.00083 2.78351 D6 -1.61513 -0.00005 0.00131 -0.00043 0.00088 -1.61425 D7 0.09879 -0.00000 0.00007 0.00034 0.00040 0.09919 D8 -2.17122 -0.00000 -0.00002 0.00035 0.00034 -2.17088 D9 2.19510 0.00001 0.00022 0.00025 0.00046 2.19557 D10 -2.83796 0.00002 0.00045 0.00000 0.00046 -2.83750 D11 0.36122 0.00001 0.00078 0.00011 0.00089 0.36211 D12 -2.68522 -0.00003 -0.00178 -0.00089 -0.00266 -2.68788 D13 0.16576 0.00000 0.00049 0.00059 0.00108 0.16684 D14 0.40559 -0.00003 -0.00207 -0.00099 -0.00306 0.40253 D15 -3.02662 0.00000 0.00020 0.00049 0.00068 -3.02593 D16 -0.10001 -0.00002 -0.00064 0.00018 -0.00045 -0.10045 D17 -2.51828 -0.00001 -0.00093 0.00016 -0.00078 -2.51907 D18 3.09728 -0.00002 -0.00032 0.00029 -0.00002 3.09726 D19 0.67901 -0.00001 -0.00061 0.00026 -0.00036 0.67865 D20 -1.58695 0.00004 0.00074 -0.00047 0.00027 -1.58669 D21 0.49524 -0.00000 0.00049 -0.00034 0.00016 0.49540 D22 2.55618 0.00005 0.00079 -0.00029 0.00050 2.55668 D23 1.83722 0.00001 -0.00150 -0.00188 -0.00338 1.83384 D24 -2.36377 -0.00003 -0.00174 -0.00175 -0.00349 -2.36726 D25 -0.30284 0.00002 -0.00145 -0.00169 -0.00315 -0.30599 D26 2.57807 -0.00002 -0.00082 -0.00286 -0.00369 2.57439 D27 0.49105 -0.00002 -0.00095 -0.00290 -0.00384 0.48721 D28 -1.59812 -0.00002 -0.00088 -0.00294 -0.00382 -1.60194 D29 -0.84168 -0.00001 0.00136 -0.00147 -0.00011 -0.84179 D30 -2.92870 -0.00000 0.00124 -0.00150 -0.00026 -2.92896 D31 1.26531 -0.00001 0.00130 -0.00154 -0.00024 1.26507 D32 0.77998 -0.00000 0.00773 0.00092 0.00864 0.78862 D33 -2.40409 0.00006 0.00910 0.00091 0.01001 -2.39408 D34 -1.33546 0.00001 0.00787 0.00107 0.00894 -1.32652 D35 1.76365 0.00007 0.00925 0.00107 0.01032 1.77397 D36 2.92012 -0.00005 0.00746 0.00075 0.00821 2.92832 D37 -0.26396 0.00002 0.00883 0.00075 0.00958 -0.25438 D38 -3.07860 -0.00008 -0.00172 -0.00031 -0.00203 -3.08063 D39 0.02137 -0.00002 -0.00038 -0.00032 -0.00069 0.02068 Item Value Threshold Converged? Maximum Force 0.000312 0.002500 YES RMS Force 0.000058 0.001667 YES Maximum Displacement 0.027838 0.010000 NO RMS Displacement 0.005015 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.487529 0.000000 3 N 2.696069 1.629028 0.000000 4 C 3.640358 2.658033 1.303189 0.000000 5 N 4.696238 3.865928 2.304927 1.378400 0.000000 6 C 6.029717 5.112680 3.604924 2.467686 1.452355 7 C 6.618419 5.922725 4.574191 3.337202 2.494982 8 O 6.263984 5.726296 4.621065 3.392643 2.958508 9 O 2.603434 1.653396 2.616599 3.038290 4.415758 10 O 2.580645 1.627270 2.554470 3.727415 4.795405 11 N 4.177514 3.196561 2.391845 1.372487 2.316216 12 C 4.910260 4.283468 2.736206 2.456051 1.459853 13 O 7.887154 7.201385 5.778343 4.584698 3.551718 14 H 6.231939 5.134925 3.753958 2.602797 2.097355 15 H 6.771005 5.844676 4.251943 3.298244 2.086944 16 H 2.616479 2.170203 3.435477 3.908231 5.278132 17 H 2.522682 2.135859 3.212117 4.464748 5.470349 18 H 3.787849 2.813662 2.568322 2.011157 3.212656 19 H 4.800461 4.028875 3.193985 2.030666 2.514749 20 H 5.713085 5.241226 3.736817 3.295306 2.092639 21 H 4.100301 3.710700 2.391300 2.560845 2.085262 22 H 5.438781 4.646415 3.106409 3.009688 2.127009 23 H 8.333204 7.750429 6.421791 5.204175 4.285120 6 7 8 9 10 6 C 0.000000 7 C 1.527051 0.000000 8 O 2.433154 1.214002 0.000000 9 O 5.344094 5.997090 5.632780 0.000000 10 O 5.994885 7.058984 7.048438 2.563016 0.000000 11 N 2.751821 3.234896 2.987438 2.822526 4.359535 12 C 2.481992 3.469009 4.059305 5.263603 4.990698 13 O 2.386592 1.346688 2.251681 7.324957 8.268930 14 H 1.097732 2.119135 2.829122 5.082412 5.904447 15 H 1.092378 2.152372 3.275938 6.232187 6.553369 16 H 6.225710 6.764979 6.279881 0.972156 2.982611 17 H 6.754646 7.782669 7.741882 3.231683 0.970977 18 H 3.758759 4.200327 3.802605 1.992536 3.984929 19 H 2.607153 2.589159 2.088318 3.637475 5.311123 20 H 2.663949 3.285252 3.956038 6.186871 6.044052 21 H 3.383604 4.234669 4.587039 4.933297 4.447112 22 H 2.879624 4.128885 4.883210 5.654593 5.009220 23 H 3.221823 1.879204 2.293494 7.785872 8.928067 11 12 13 14 15 11 N 0.000000 12 C 3.669777 0.000000 13 O 4.548536 4.211263 0.000000 14 H 2.500953 3.296146 2.949826 0.000000 15 H 3.780094 2.515391 2.424239 1.769138 0.000000 16 H 3.626801 6.085556 8.106742 5.986693 7.142689 17 H 5.171083 5.486939 8.985978 6.757049 7.281448 18 H 1.014868 4.455468 5.518718 3.421490 4.769185 19 H 1.016577 3.916474 3.904297 2.479833 3.699185 20 H 4.348031 1.094843 3.750295 3.675663 2.484433 21 H 3.876961 1.088547 5.091403 4.129057 3.576711 22 H 4.229011 1.098387 4.730391 3.502091 2.608531 23 H 5.018088 4.983292 0.977078 3.719826 3.387264 16 17 18 19 20 16 H 0.000000 17 H 3.431515 0.000000 18 H 2.722488 4.786141 0.000000 19 H 4.324257 6.078230 1.725149 0.000000 20 H 6.976418 6.497485 5.210267 4.362379 0.000000 21 H 5.658869 4.793776 4.483978 4.218392 1.783508 22 H 6.526739 5.518680 4.980221 4.614626 1.786354 23 H 8.500892 9.630517 5.928064 4.228823 4.467007 21 22 23 21 H 0.000000 22 H 1.773432 0.000000 23 H 5.773675 5.602047 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.103326 -0.062452 1.555456 2 15 0 -2.564356 -0.039600 0.169191 3 7 0 -1.103110 0.620595 -0.118273 4 6 0 0.060197 0.046488 -0.242448 5 7 0 1.192947 0.822585 -0.121866 6 6 0 2.438942 0.444046 -0.764935 7 6 0 3.346123 -0.415962 0.112158 8 8 0 2.973912 -1.363617 0.773376 9 8 0 -2.510837 -1.552558 -0.495497 10 8 0 -3.546760 0.765071 -0.848353 11 7 0 0.296996 -1.270072 -0.549559 12 6 0 1.081694 2.201848 0.343348 13 8 0 4.635771 -0.036002 0.034640 14 1 0 2.229464 -0.143563 -1.668180 15 1 0 2.977193 1.344192 -1.070405 16 1 0 -3.203463 -2.097852 -0.085604 17 1 0 -4.263435 1.157166 -0.323534 18 1 0 -0.541646 -1.839739 -0.595554 19 1 0 1.101543 -1.690324 -0.091824 20 1 0 1.980520 2.463184 0.911237 21 1 0 0.207108 2.288875 0.985578 22 1 0 0.968440 2.904912 -0.492911 23 1 0 5.149970 -0.666675 0.575502 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6994805 0.3231804 0.2989454 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 992.4188475955 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.26433382 A.U. after 10 cycles Convg = 0.4205D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000186499 RMS 0.000035834 Step number 73 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.54D+00 RLast= 2.51D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00072 0.00096 0.00113 0.00346 0.00419 Eigenvalues --- 0.00732 0.01109 0.01507 0.02292 0.03563 Eigenvalues --- 0.03732 0.03797 0.04685 0.05609 0.06259 Eigenvalues --- 0.06805 0.07714 0.08020 0.10293 0.13008 Eigenvalues --- 0.13988 0.14895 0.15424 0.15728 0.16008 Eigenvalues --- 0.16068 0.16425 0.16579 0.16681 0.17307 Eigenvalues --- 0.17603 0.19062 0.21540 0.22733 0.23328 Eigenvalues --- 0.24957 0.27255 0.29277 0.31545 0.34184 Eigenvalues --- 0.34527 0.34749 0.34914 0.35284 0.37678 Eigenvalues --- 0.42064 0.42878 0.43351 0.49344 0.53200 Eigenvalues --- 0.56755 0.58056 0.61561 0.63892 0.64945 Eigenvalues --- 0.75273 0.76748 0.77821 0.77970 0.83314 Eigenvalues --- 0.94761 1.02437 1.194211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.070 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.79584 -1.45856 -0.54081 0.26837 -0.12828 DIIS coeff's: 0.17201 -0.13309 0.03977 -0.01524 Cosine: 0.953 > 0.500 Length: 1.192 GDIIS step was calculated using 9 of the last 73 vectors. Iteration 1 RMS(Cart)= 0.00891501 RMS(Int)= 0.00003823 Iteration 2 RMS(Cart)= 0.00005787 RMS(Int)= 0.00000383 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000383 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81102 -0.00002 -0.00003 -0.00000 -0.00003 2.81099 R2 3.07842 -0.00004 -0.00040 -0.00009 -0.00049 3.07793 R3 3.12447 -0.00003 0.00003 0.00013 0.00016 3.12463 R4 3.07509 -0.00001 0.00018 -0.00001 0.00018 3.07527 R5 2.46267 -0.00003 -0.00008 0.00006 -0.00001 2.46266 R6 2.60480 -0.00005 -0.00027 -0.00009 -0.00036 2.60444 R7 2.59363 0.00006 0.00014 0.00001 0.00015 2.59377 R8 2.74455 0.00004 -0.00009 0.00015 0.00006 2.74461 R9 2.75872 -0.00002 -0.00010 -0.00008 -0.00018 2.75855 R10 2.88571 -0.00011 -0.00024 0.00010 -0.00014 2.88556 R11 2.07441 -0.00002 -0.00019 -0.00006 -0.00024 2.07417 R12 2.06429 0.00001 0.00000 0.00003 0.00003 2.06432 R13 2.29413 -0.00002 -0.00001 -0.00003 -0.00004 2.29409 R14 2.54487 0.00006 0.00006 0.00008 0.00014 2.54501 R15 1.83711 -0.00001 -0.00002 -0.00001 -0.00003 1.83708 R16 1.83488 -0.00000 0.00004 -0.00003 0.00001 1.83489 R17 1.91782 0.00002 0.00000 0.00007 0.00007 1.91789 R18 1.92105 -0.00004 -0.00015 -0.00001 -0.00016 1.92089 R19 2.06895 0.00001 0.00001 0.00007 0.00008 2.06903 R20 2.05705 0.00001 0.00002 -0.00003 -0.00000 2.05705 R21 2.07565 -0.00001 -0.00001 0.00001 0.00000 2.07566 R22 1.84641 -0.00002 0.00003 -0.00002 0.00002 1.84643 A1 2.08942 -0.00002 -0.00020 0.00026 0.00006 2.08948 A2 1.95230 -0.00001 0.00018 -0.00041 -0.00022 1.95208 A3 1.95152 0.00003 0.00016 0.00001 0.00017 1.95169 A4 1.84509 0.00002 -0.00009 0.00006 -0.00003 1.84507 A5 1.80368 -0.00001 0.00032 -0.00032 0.00000 1.80368 A6 1.79328 -0.00002 -0.00043 0.00046 0.00003 1.79331 A7 2.26399 0.00008 0.00054 0.00015 0.00069 2.26468 A8 2.06826 -0.00001 0.00006 -0.00002 0.00004 2.06830 A9 2.21170 0.00002 -0.00057 0.00002 -0.00055 2.21115 A10 2.00192 -0.00001 0.00048 0.00001 0.00049 2.00241 A11 2.11711 -0.00002 0.00065 0.00003 0.00066 2.11776 A12 2.09118 0.00004 0.00084 0.00026 0.00108 2.09226 A13 2.04062 -0.00002 0.00021 -0.00018 0.00001 2.04063 A14 1.98464 -0.00019 -0.00151 -0.00001 -0.00152 1.98313 A15 1.91785 0.00005 0.00006 -0.00021 -0.00015 1.91771 A16 1.90897 0.00004 -0.00007 -0.00003 -0.00010 1.90887 A17 1.85929 0.00006 0.00074 0.00007 0.00081 1.86009 A18 1.90919 0.00006 0.00053 0.00002 0.00056 1.90975 A19 1.88076 -0.00002 0.00036 0.00017 0.00052 1.88129 A20 2.17769 -0.00005 -0.00029 -0.00020 -0.00049 2.17720 A21 1.95730 -0.00004 0.00007 0.00026 0.00033 1.95762 A22 2.14743 0.00009 0.00029 -0.00005 0.00024 2.14767 A23 1.89727 0.00001 0.00029 -0.00039 -0.00010 1.89717 A24 1.88315 0.00004 0.00025 -0.00012 0.00012 1.88327 A25 1.98889 -0.00000 -0.00035 0.00004 -0.00030 1.98859 A26 2.01789 0.00006 0.00104 -0.00007 0.00098 2.01887 A27 2.02902 -0.00005 -0.00028 -0.00018 -0.00045 2.02857 A28 1.90525 -0.00000 0.00014 0.00018 0.00031 1.90556 A29 1.90157 0.00000 -0.00003 -0.00013 -0.00015 1.90142 A30 1.94979 0.00000 -0.00030 -0.00007 -0.00037 1.94942 A31 1.91186 -0.00000 0.00020 0.00001 0.00021 1.91207 A32 1.90368 0.00000 -0.00010 -0.00004 -0.00013 1.90355 A33 1.89144 -0.00000 0.00010 0.00005 0.00015 1.89159 A34 1.86502 -0.00000 0.00005 0.00010 0.00016 1.86517 D1 1.70400 -0.00002 0.00011 0.00054 0.00065 1.70464 D2 -0.51774 -0.00001 0.00009 0.00085 0.00094 -0.51680 D3 -2.39566 0.00000 0.00047 0.00045 0.00091 -2.39475 D4 0.48159 -0.00002 0.00066 -0.00361 -0.00295 0.47864 D5 2.78351 -0.00003 0.00047 -0.00353 -0.00306 2.78045 D6 -1.61425 -0.00004 0.00063 -0.00369 -0.00306 -1.61731 D7 0.09919 0.00000 0.00176 -0.00263 -0.00087 0.09832 D8 -2.17088 0.00001 0.00168 -0.00273 -0.00105 -2.17193 D9 2.19557 -0.00000 0.00180 -0.00284 -0.00103 2.19454 D10 -2.83750 0.00001 0.00021 0.00013 0.00034 -2.83717 D11 0.36211 0.00001 0.00085 0.00002 0.00087 0.36297 D12 -2.68788 -0.00001 -0.00496 -0.00056 -0.00553 -2.69341 D13 0.16684 -0.00001 0.00187 -0.00016 0.00172 0.16856 D14 0.40253 -0.00001 -0.00556 -0.00047 -0.00603 0.39649 D15 -3.02593 -0.00000 0.00128 -0.00006 0.00121 -3.02472 D16 -0.10045 -0.00001 -0.00065 -0.00016 -0.00082 -0.10127 D17 -2.51907 0.00000 -0.00105 0.00016 -0.00089 -2.51996 D18 3.09726 -0.00002 -0.00002 -0.00026 -0.00029 3.09697 D19 0.67865 -0.00000 -0.00043 0.00006 -0.00036 0.67828 D20 -1.58669 0.00001 0.00085 0.00015 0.00100 -1.58569 D21 0.49540 -0.00000 0.00083 0.00009 0.00092 0.49632 D22 2.55668 0.00003 0.00126 0.00015 0.00141 2.55809 D23 1.83384 -0.00000 -0.00590 -0.00031 -0.00621 1.82763 D24 -2.36726 -0.00001 -0.00592 -0.00037 -0.00629 -2.37355 D25 -0.30599 0.00002 -0.00549 -0.00031 -0.00580 -0.31178 D26 2.57439 -0.00002 -0.00826 -0.00139 -0.00965 2.56474 D27 0.48721 -0.00001 -0.00857 -0.00142 -0.00999 0.47722 D28 -1.60194 -0.00001 -0.00849 -0.00136 -0.00985 -1.61178 D29 -0.84179 -0.00001 -0.00165 -0.00097 -0.00262 -0.84441 D30 -2.92896 -0.00001 -0.00196 -0.00100 -0.00296 -2.93193 D31 1.26507 -0.00001 -0.00188 -0.00094 -0.00282 1.26226 D32 0.78862 -0.00000 0.01313 0.00154 0.01467 0.80328 D33 -2.39408 0.00004 0.01512 0.00164 0.01676 -2.37733 D34 -1.32652 0.00001 0.01348 0.00175 0.01522 -1.31129 D35 1.77397 0.00005 0.01546 0.00186 0.01732 1.79128 D36 2.92832 -0.00003 0.01239 0.00150 0.01389 2.94222 D37 -0.25438 0.00001 0.01437 0.00161 0.01599 -0.23839 D38 -3.08063 -0.00005 -0.00331 -0.00016 -0.00346 -3.08410 D39 0.02068 -0.00002 -0.00137 -0.00006 -0.00143 0.01925 Item Value Threshold Converged? Maximum Force 0.000186 0.002500 YES RMS Force 0.000036 0.001667 YES Maximum Displacement 0.047734 0.010000 NO RMS Displacement 0.008918 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.487513 0.000000 3 N 2.695873 1.628769 0.000000 4 C 3.640809 2.658209 1.303182 0.000000 5 N 4.696107 3.865699 2.304781 1.378211 0.000000 6 C 6.029441 5.113505 3.606080 2.468005 1.452387 7 C 6.613017 5.919727 4.571882 3.335642 2.493709 8 O 6.260633 5.723450 4.619799 3.391912 2.960965 9 O 2.603296 1.653481 2.616434 3.038529 4.415799 10 O 2.580858 1.627364 2.554341 3.727214 4.794963 11 N 4.178567 3.196746 2.391579 1.372565 2.316486 12 C 4.910136 4.284158 2.737482 2.456576 1.459760 13 O 7.875789 7.195651 5.772794 4.581423 3.545643 14 H 6.233111 5.137444 3.756635 2.603433 2.097178 15 H 6.771461 5.846110 4.253678 3.298638 2.086913 16 H 2.615526 2.170201 3.434781 3.907581 5.277138 17 H 2.523055 2.136036 3.212439 4.465030 5.470424 18 H 3.788668 2.813485 2.567604 2.011066 3.212707 19 H 4.802298 4.029465 3.194386 2.031272 2.515955 20 H 5.707402 5.238115 3.735430 3.293829 2.092814 21 H 4.098122 3.707435 2.388203 2.559439 2.085068 22 H 5.445959 4.654826 3.114488 3.013970 2.126666 23 H 8.319931 7.743574 6.415484 5.200820 4.279532 6 7 8 9 10 6 C 0.000000 7 C 1.526975 0.000000 8 O 2.432760 1.213979 0.000000 9 O 5.345278 5.995803 5.628652 0.000000 10 O 5.996814 7.057612 7.046322 2.563189 0.000000 11 N 2.751743 3.235637 2.985878 2.822470 4.358748 12 C 2.481947 3.464556 4.060752 5.264484 4.992226 13 O 2.386845 1.346760 2.251871 7.325100 8.266065 14 H 1.097603 2.119586 2.823834 5.084824 5.908795 15 H 1.092393 2.152723 3.276913 6.233747 6.556034 16 H 6.225443 6.761357 6.273237 0.972139 2.984206 17 H 6.756698 7.780744 7.740083 3.231527 0.970984 18 H 3.759015 4.200730 3.799795 1.992083 3.983689 19 H 2.605358 2.589059 2.086331 3.636931 5.310718 20 H 2.665184 3.279174 3.955936 6.184213 6.043486 21 H 3.383735 4.231719 4.591025 4.930639 4.442710 22 H 2.878040 4.123291 4.883049 5.662616 5.019485 23 H 3.222140 1.879378 2.293927 7.785490 8.924208 11 12 13 14 15 11 N 0.000000 12 C 3.670279 0.000000 13 O 4.551918 4.196632 0.000000 14 H 2.499199 3.297689 2.958059 0.000000 15 H 3.779654 2.516222 2.423101 1.769384 0.000000 16 H 3.625932 6.085271 8.104093 5.987802 7.143026 17 H 5.170807 5.488903 8.980916 6.761449 7.284416 18 H 1.014905 4.455838 5.522454 3.420974 4.769190 19 H 1.016491 3.917489 3.906901 2.473741 3.697347 20 H 4.346669 1.094884 3.730982 3.678196 2.489642 21 H 3.876580 1.088545 5.077647 4.129423 3.577619 22 H 4.232116 1.098390 4.714984 3.504285 2.605212 23 H 5.022152 4.968448 0.977087 3.727212 3.386426 16 17 18 19 20 16 H 0.000000 17 H 3.432568 0.000000 18 H 2.721492 4.785287 0.000000 19 H 4.322527 6.078542 1.724865 0.000000 20 H 6.971612 6.496853 5.208114 4.361193 0.000000 21 H 5.655480 4.790229 4.482730 4.220640 1.783669 22 H 6.534194 5.529472 4.984620 4.616377 1.786304 23 H 8.497309 9.624078 5.932386 4.232564 4.446465 21 22 23 21 H 0.000000 22 H 1.773530 0.000000 23 H 5.759526 5.586638 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.098911 -0.060191 1.559134 2 15 0 -2.563287 -0.038089 0.171578 3 7 0 -1.102360 0.620549 -0.119587 4 6 0 0.060364 0.046052 -0.247295 5 7 0 1.193631 0.821428 -0.129135 6 6 0 2.440009 0.440077 -0.769870 7 6 0 3.343928 -0.418159 0.112181 8 8 0 2.970953 -1.371826 0.764218 9 8 0 -2.512651 -1.551473 -0.492579 10 8 0 -3.547424 0.767072 -0.844051 11 7 0 0.295060 -1.270432 -0.556687 12 6 0 1.086068 2.199783 0.339338 13 8 0 4.631372 -0.027393 0.052582 14 1 0 2.230849 -0.149807 -1.671547 15 1 0 2.979464 1.339016 -1.076819 16 1 0 -3.202977 -2.096703 -0.078781 17 1 0 -4.263084 1.159292 -0.317930 18 1 0 -0.544401 -1.839132 -0.600462 19 1 0 1.100559 -1.692665 -0.102654 20 1 0 1.983005 2.455883 0.912651 21 1 0 0.208344 2.288806 0.976994 22 1 0 0.980448 2.905372 -0.495796 23 1 0 5.143842 -0.655571 0.597986 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6980316 0.3234357 0.2991603 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 992.5097000942 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1040.26433575 A.U. after 10 cycles Convg = 0.8046D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000105415 RMS 0.000025987 Step number 74 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.47D+00 RLast= 4.51D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00060 0.00088 0.00095 0.00308 0.00456 Eigenvalues --- 0.00740 0.01147 0.01367 0.02286 0.03627 Eigenvalues --- 0.03668 0.03773 0.04763 0.05568 0.06167 Eigenvalues --- 0.06800 0.07716 0.08019 0.10228 0.13085 Eigenvalues --- 0.13852 0.14827 0.15376 0.15750 0.16012 Eigenvalues --- 0.16070 0.16466 0.16528 0.16584 0.17310 Eigenvalues --- 0.17614 0.19118 0.21536 0.22569 0.23389 Eigenvalues --- 0.24991 0.27524 0.28816 0.31872 0.34199 Eigenvalues --- 0.34521 0.34727 0.34907 0.35286 0.37474 Eigenvalues --- 0.42064 0.42816 0.45088 0.49274 0.53160 Eigenvalues --- 0.57427 0.57955 0.61599 0.64181 0.65361 Eigenvalues --- 0.75160 0.76723 0.77482 0.77940 0.83666 Eigenvalues --- 0.94910 1.02471 1.200311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.330 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.79823 -1.40440 0.39981 0.26825 -0.07841 DIIS coeff's: 0.28443 -0.40329 0.09281 0.10936 -0.06678 Cosine: 0.712 > 0.500 Length: 2.138 GDIIS step was calculated using 10 of the last 74 vectors. Iteration 1 RMS(Cart)= 0.00333595 RMS(Int)= 0.00000976 Iteration 2 RMS(Cart)= 0.00000866 RMS(Int)= 0.00000485 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000485 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81099 0.00001 -0.00001 0.00003 0.00002 2.81101 R2 3.07793 0.00004 -0.00018 0.00001 -0.00017 3.07776 R3 3.12463 -0.00004 0.00019 0.00002 0.00021 3.12484 R4 3.07527 -0.00007 -0.00003 -0.00003 -0.00006 3.07521 R5 2.46266 0.00002 -0.00001 0.00000 -0.00000 2.46265 R6 2.60444 0.00005 -0.00019 0.00007 -0.00012 2.60432 R7 2.59377 -0.00004 0.00018 -0.00009 0.00010 2.59387 R8 2.74461 0.00011 -0.00003 0.00005 0.00003 2.74464 R9 2.75855 -0.00000 -0.00015 0.00004 -0.00011 2.75844 R10 2.88556 0.00003 -0.00004 0.00002 -0.00002 2.88554 R11 2.07417 0.00001 0.00002 0.00000 0.00002 2.07419 R12 2.06432 -0.00002 0.00003 -0.00003 0.00000 2.06433 R13 2.29409 0.00005 -0.00008 0.00006 -0.00002 2.29407 R14 2.54501 -0.00002 0.00013 -0.00007 0.00006 2.54507 R15 1.83708 0.00000 -0.00001 0.00002 0.00001 1.83708 R16 1.83489 -0.00001 -0.00001 0.00001 -0.00000 1.83489 R17 1.91789 -0.00000 0.00009 -0.00001 0.00008 1.91797 R18 1.92089 0.00004 -0.00005 0.00005 -0.00000 1.92089 R19 2.06903 0.00001 0.00009 -0.00001 0.00008 2.06911 R20 2.05705 0.00000 -0.00002 -0.00000 -0.00002 2.05703 R21 2.07566 -0.00001 0.00002 -0.00002 0.00000 2.07566 R22 1.84643 -0.00000 -0.00002 0.00001 -0.00001 1.84641 A1 2.08948 -0.00001 0.00019 0.00015 0.00033 2.08981 A2 1.95208 -0.00002 -0.00048 -0.00045 -0.00093 1.95115 A3 1.95169 0.00001 0.00014 0.00005 0.00020 1.95189 A4 1.84507 0.00006 0.00016 0.00034 0.00051 1.84557 A5 1.80368 -0.00002 -0.00035 -0.00028 -0.00063 1.80305 A6 1.79331 -0.00002 0.00039 0.00022 0.00061 1.79392 A7 2.26468 0.00005 0.00036 -0.00001 0.00034 2.26503 A8 2.06830 -0.00003 0.00015 0.00006 0.00021 2.06850 A9 2.21115 0.00004 -0.00011 -0.00003 -0.00014 2.21101 A10 2.00241 -0.00001 -0.00004 -0.00003 -0.00007 2.00233 A11 2.11776 0.00002 0.00022 -0.00007 0.00017 2.11793 A12 2.09226 -0.00001 0.00044 0.00000 0.00046 2.09272 A13 2.04063 -0.00002 -0.00035 0.00001 -0.00032 2.04031 A14 1.98313 0.00004 0.00031 -0.00003 0.00028 1.98340 A15 1.91771 -0.00003 -0.00019 0.00005 -0.00014 1.91757 A16 1.90887 -0.00002 0.00004 -0.00013 -0.00009 1.90878 A17 1.86009 0.00002 -0.00008 -0.00003 -0.00011 1.85999 A18 1.90975 -0.00002 0.00002 0.00003 0.00005 1.90979 A19 1.88129 0.00002 -0.00011 0.00011 -0.00000 1.88129 A20 2.17720 -0.00002 -0.00010 -0.00001 -0.00012 2.17708 A21 1.95762 0.00006 0.00002 0.00002 0.00003 1.95765 A22 2.14767 -0.00004 0.00007 0.00000 0.00007 2.14774 A23 1.89717 0.00000 -0.00044 -0.00023 -0.00067 1.89651 A24 1.88327 0.00002 0.00003 0.00008 0.00011 1.88339 A25 1.98859 -0.00000 -0.00039 -0.00004 -0.00045 1.98814 A26 2.01887 -0.00002 -0.00045 0.00005 -0.00042 2.01845 A27 2.02857 0.00001 -0.00057 0.00024 -0.00035 2.02822 A28 1.90556 0.00002 0.00034 -0.00003 0.00031 1.90586 A29 1.90142 -0.00001 -0.00018 0.00005 -0.00013 1.90128 A30 1.94942 0.00000 -0.00015 -0.00000 -0.00016 1.94926 A31 1.91207 -0.00001 0.00007 -0.00001 0.00006 1.91213 A32 1.90355 -0.00001 -0.00016 -0.00001 -0.00017 1.90337 A33 1.89159 0.00000 0.00008 0.00001 0.00010 1.89168 A34 1.86517 -0.00000 0.00003 -0.00011 -0.00008 1.86509 D1 1.70464 -0.00000 0.00092 0.00056 0.00148 1.70612 D2 -0.51680 -0.00001 0.00129 0.00075 0.00204 -0.51476 D3 -2.39475 -0.00001 0.00093 0.00050 0.00143 -2.39332 D4 0.47864 -0.00003 -0.00469 -0.00326 -0.00795 0.47069 D5 2.78045 -0.00002 -0.00467 -0.00313 -0.00780 2.77265 D6 -1.61731 -0.00003 -0.00486 -0.00324 -0.00809 -1.62540 D7 0.09832 0.00000 -0.00327 -0.00232 -0.00559 0.09273 D8 -2.17193 0.00002 -0.00335 -0.00234 -0.00568 -2.17762 D9 2.19454 -0.00003 -0.00354 -0.00269 -0.00623 2.18831 D10 -2.83717 -0.00000 0.00004 -0.00012 -0.00008 -2.83724 D11 0.36297 -0.00000 0.00003 0.00003 0.00006 0.36303 D12 -2.69341 0.00001 -0.00078 0.00032 -0.00046 -2.69388 D13 0.16856 -0.00001 0.00074 0.00005 0.00078 0.16934 D14 0.39649 0.00001 -0.00077 0.00019 -0.00058 0.39591 D15 -3.02472 -0.00001 0.00074 -0.00008 0.00066 -3.02406 D16 -0.10127 -0.00001 -0.00025 -0.00006 -0.00031 -0.10158 D17 -2.51996 0.00001 0.00179 -0.00046 0.00132 -2.51864 D18 3.09697 -0.00000 -0.00027 0.00007 -0.00019 3.09678 D19 0.67828 0.00002 0.00177 -0.00033 0.00144 0.67972 D20 -1.58569 -0.00004 0.00002 -0.00008 -0.00006 -1.58575 D21 0.49632 -0.00001 -0.00001 -0.00010 -0.00011 0.49621 D22 2.55809 -0.00002 -0.00023 -0.00001 -0.00025 2.55784 D23 1.82763 -0.00002 -0.00157 0.00018 -0.00139 1.82625 D24 -2.37355 0.00002 -0.00159 0.00016 -0.00143 -2.37498 D25 -0.31178 0.00001 -0.00182 0.00025 -0.00157 -0.31336 D26 2.56474 -0.00000 -0.00602 -0.00016 -0.00618 2.55856 D27 0.47722 0.00000 -0.00621 -0.00016 -0.00636 0.47086 D28 -1.61178 -0.00000 -0.00609 -0.00020 -0.00630 -1.61808 D29 -0.84441 -0.00002 -0.00449 -0.00043 -0.00492 -0.84933 D30 -2.93193 -0.00002 -0.00467 -0.00043 -0.00510 -2.93703 D31 1.26226 -0.00002 -0.00456 -0.00047 -0.00503 1.25722 D32 0.80328 -0.00000 -0.00393 0.00080 -0.00312 0.80016 D33 -2.37733 0.00002 -0.00461 0.00103 -0.00358 -2.38091 D34 -1.31129 0.00000 -0.00383 0.00078 -0.00305 -1.31434 D35 1.79128 0.00002 -0.00451 0.00100 -0.00351 1.78777 D36 2.94222 -0.00002 -0.00366 0.00064 -0.00302 2.93920 D37 -0.23839 -0.00000 -0.00434 0.00087 -0.00347 -0.24186 D38 -3.08410 -0.00001 0.00070 -0.00014 0.00056 -3.08353 D39 0.01925 0.00000 0.00002 0.00008 0.00011 0.01935 Item Value Threshold Converged? Maximum Force 0.000105 0.002500 YES RMS Force 0.000026 0.001667 YES Maximum Displacement 0.013405 0.010000 NO RMS Displacement 0.003336 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.487523 0.000000 3 N 2.696066 1.628682 0.000000 4 C 3.641753 2.658337 1.303180 0.000000 5 N 4.696925 3.865782 2.304864 1.378145 0.000000 6 C 6.030436 5.113724 3.606298 2.468077 1.452400 7 C 6.614551 5.920172 4.572224 3.335999 2.493937 8 O 6.261208 5.723218 4.619261 3.391767 2.960157 9 O 2.602586 1.653593 2.616957 3.039057 4.416273 10 O 2.581010 1.627330 2.553608 3.726186 4.794008 11 N 4.180063 3.196969 2.391540 1.372618 2.316422 12 C 4.910837 4.284790 2.738258 2.456796 1.459702 13 O 7.878576 7.196807 5.774015 4.582251 3.547022 14 H 6.234082 5.137673 3.756869 2.603431 2.097102 15 H 6.772173 5.846177 4.253788 3.298563 2.086858 16 H 2.612132 2.169837 3.433729 3.905665 5.274877 17 H 2.523116 2.136085 3.213970 4.466060 5.472353 18 H 3.789763 2.813274 2.567120 2.010863 3.212503 19 H 4.803122 4.029050 3.193928 2.031059 2.515932 20 H 5.704581 5.236287 3.734485 3.292884 2.093017 21 H 4.097474 3.705503 2.385992 2.558315 2.084914 22 H 5.451201 4.660460 3.119729 3.016636 2.126505 23 H 8.322736 7.744609 6.416529 5.201531 4.280690 6 7 8 9 10 6 C 0.000000 7 C 1.526962 0.000000 8 O 2.432667 1.213969 0.000000 9 O 5.346077 5.996245 5.628687 0.000000 10 O 5.995770 7.056911 7.045268 2.563878 0.000000 11 N 2.751697 3.236129 2.987088 2.822781 4.357460 12 C 2.481664 3.463801 4.058252 5.265462 4.992622 13 O 2.386886 1.346793 2.251933 7.325475 8.265869 14 H 1.097615 2.119502 2.824743 5.085948 5.907531 15 H 1.092394 2.152748 3.276691 6.234623 6.554802 16 H 6.223625 6.758070 6.268776 0.972143 2.988455 17 H 6.758236 7.782452 7.740734 3.229862 0.970983 18 H 3.759041 4.201288 3.801142 1.991867 3.982068 19 H 2.605726 2.589923 2.087971 3.636159 5.309195 20 H 2.666954 3.278625 3.951550 6.182792 6.042556 21 H 3.383881 4.233287 4.591003 4.929155 4.439486 22 H 2.875376 4.119793 4.879347 5.668520 5.025447 23 H 3.222113 1.879346 2.293944 7.785479 8.923970 11 12 13 14 15 11 N 0.000000 12 C 3.670350 0.000000 13 O 4.551810 4.198066 0.000000 14 H 2.498814 3.297804 2.956511 0.000000 15 H 3.779467 2.515979 2.423629 1.769393 0.000000 16 H 3.623742 6.083556 8.100845 5.987116 7.141632 17 H 5.170531 5.493035 8.983743 6.762164 7.286189 18 H 1.014947 4.455795 5.522349 3.420844 4.769054 19 H 1.016490 3.917131 3.907147 2.473971 3.697707 20 H 4.345660 1.094926 3.734550 3.680426 2.493733 21 H 3.876080 1.088534 5.081897 4.128826 3.577552 22 H 4.233892 1.098390 4.711789 3.503099 2.600586 23 H 5.022057 4.969446 0.977081 3.725824 3.386858 16 17 18 19 20 16 H 0.000000 17 H 3.433205 0.000000 18 H 2.719278 4.783712 0.000000 19 H 4.318185 6.078085 1.724712 0.000000 20 H 6.966382 6.499412 5.206560 4.359492 0.000000 21 H 5.651477 4.791203 4.481623 4.220744 1.783735 22 H 6.538546 5.539422 4.987196 4.616838 1.786228 23 H 8.493187 9.626714 5.932292 4.232742 4.448568 21 22 23 21 H 0.000000 22 H 1.773582 0.000000 23 H 5.763932 5.583305 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.100559 -0.059329 1.558223 2 15 0 -2.563569 -0.037955 0.171172 3 7 0 -1.102585 0.620577 -0.119453 4 6 0 0.060242 0.046362 -0.247470 5 7 0 1.193477 0.821604 -0.128879 6 6 0 2.440106 0.440497 -0.769300 7 6 0 3.344112 -0.417832 0.112550 8 8 0 2.970567 -1.369870 0.766619 9 8 0 -2.512818 -1.552382 -0.490876 10 8 0 -3.546279 0.766956 -0.845982 11 7 0 0.295001 -1.269947 -0.557788 12 6 0 1.086739 2.199396 0.341254 13 8 0 4.632209 -0.029606 0.049792 14 1 0 2.231144 -0.149267 -1.671116 15 1 0 2.979407 1.339603 -1.076037 16 1 0 -3.199077 -2.098413 -0.071398 17 1 0 -4.265282 1.155428 -0.321644 18 1 0 -0.544701 -1.838363 -0.601623 19 1 0 1.099868 -1.692452 -0.102892 20 1 0 1.981178 2.452747 0.919747 21 1 0 0.205777 2.289381 0.974274 22 1 0 0.987295 2.906465 -0.493388 23 1 0 5.144529 -0.658117 0.594943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6981895 0.3233782 0.2991351 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 992.4874271813 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1040.26433638 A.U. after 8 cycles Convg = 0.7824D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000086552 RMS 0.000021251 Step number 75 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.02D+00 RLast= 2.40D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00042 0.00084 0.00105 0.00271 0.00480 Eigenvalues --- 0.00629 0.01067 0.01271 0.02210 0.03585 Eigenvalues --- 0.03645 0.03758 0.04729 0.05503 0.06117 Eigenvalues --- 0.06797 0.07719 0.08017 0.10181 0.13003 Eigenvalues --- 0.13799 0.14794 0.15411 0.15734 0.15931 Eigenvalues --- 0.16070 0.16356 0.16544 0.16588 0.17321 Eigenvalues --- 0.17571 0.18983 0.21639 0.22527 0.23342 Eigenvalues --- 0.24879 0.26792 0.28856 0.31860 0.34157 Eigenvalues --- 0.34511 0.34688 0.34869 0.35189 0.37212 Eigenvalues --- 0.42025 0.42344 0.43679 0.48912 0.53367 Eigenvalues --- 0.56863 0.57772 0.61555 0.63854 0.64701 Eigenvalues --- 0.75312 0.76625 0.76849 0.77968 0.84382 Eigenvalues --- 0.94476 1.02416 1.176871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.331 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.95956 -1.83503 -0.71857 0.04932 0.67202 DIIS coeff's: -0.14618 -0.02395 -0.01197 0.09696 -0.08805 DIIS coeff's: 0.04589 Cosine: 0.922 > 0.500 Length: 1.917 GDIIS step was calculated using 11 of the last 75 vectors. Iteration 1 RMS(Cart)= 0.00518538 RMS(Int)= 0.00002453 Iteration 2 RMS(Cart)= 0.00002422 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81101 0.00002 0.00002 0.00006 0.00008 2.81109 R2 3.07776 0.00006 -0.00016 -0.00000 -0.00016 3.07760 R3 3.12484 -0.00003 0.00032 0.00009 0.00041 3.12525 R4 3.07521 -0.00009 -0.00018 -0.00008 -0.00026 3.07495 R5 2.46265 0.00002 0.00008 0.00001 0.00009 2.46274 R6 2.60432 0.00005 -0.00009 0.00011 0.00002 2.60433 R7 2.59387 -0.00002 -0.00008 0.00000 -0.00008 2.59379 R8 2.74464 0.00005 0.00044 -0.00010 0.00034 2.74498 R9 2.75844 0.00001 -0.00017 0.00008 -0.00010 2.75834 R10 2.88554 0.00001 0.00007 -0.00003 0.00005 2.88559 R11 2.07419 0.00000 -0.00012 0.00004 -0.00009 2.07411 R12 2.06433 -0.00001 0.00000 -0.00004 -0.00003 2.06429 R13 2.29407 0.00005 0.00003 0.00004 0.00007 2.29414 R14 2.54507 -0.00005 0.00013 -0.00011 0.00001 2.54508 R15 1.83708 -0.00000 0.00001 -0.00001 -0.00000 1.83708 R16 1.83489 -0.00001 -0.00004 0.00001 -0.00003 1.83486 R17 1.91797 -0.00001 0.00012 -0.00005 0.00006 1.91804 R18 1.92089 0.00004 0.00002 0.00006 0.00007 1.92096 R19 2.06911 0.00001 0.00010 -0.00000 0.00010 2.06921 R20 2.05703 -0.00000 -0.00002 -0.00003 -0.00005 2.05698 R21 2.07566 -0.00001 0.00000 -0.00002 -0.00002 2.07564 R22 1.84641 0.00000 -0.00003 0.00002 -0.00001 1.84641 A1 2.08981 -0.00002 0.00074 0.00003 0.00077 2.09058 A2 1.95115 -0.00001 -0.00156 -0.00027 -0.00183 1.94932 A3 1.95189 0.00001 0.00022 0.00013 0.00034 1.95223 A4 1.84557 0.00004 0.00071 0.00015 0.00086 1.84643 A5 1.80305 -0.00001 -0.00116 -0.00017 -0.00133 1.80172 A6 1.79392 -0.00002 0.00122 0.00017 0.00138 1.79530 A7 2.26503 0.00002 0.00025 0.00009 0.00033 2.26536 A8 2.06850 -0.00002 0.00008 -0.00004 0.00005 2.06855 A9 2.21101 0.00006 -0.00012 0.00007 -0.00005 2.21096 A10 2.00233 -0.00004 0.00004 -0.00004 0.00001 2.00234 A11 2.11793 -0.00002 -0.00007 -0.00009 -0.00015 2.11778 A12 2.09272 0.00000 0.00059 -0.00007 0.00053 2.09325 A13 2.04031 0.00001 -0.00032 -0.00000 -0.00031 2.04000 A14 1.98340 -0.00000 -0.00036 -0.00011 -0.00047 1.98293 A15 1.91757 -0.00002 -0.00027 -0.00003 -0.00030 1.91727 A16 1.90878 -0.00001 -0.00035 0.00006 -0.00029 1.90849 A17 1.85999 0.00002 0.00026 0.00021 0.00047 1.86046 A18 1.90979 -0.00001 0.00028 -0.00016 0.00011 1.90991 A19 1.88129 0.00001 0.00051 0.00004 0.00055 1.88184 A20 2.17708 0.00000 -0.00033 0.00004 -0.00029 2.17679 A21 1.95765 0.00003 0.00042 0.00000 0.00043 1.95808 A22 2.14774 -0.00003 -0.00006 -0.00004 -0.00010 2.14764 A23 1.89651 -0.00001 -0.00111 -0.00025 -0.00136 1.89514 A24 1.88339 0.00001 0.00007 0.00003 0.00010 1.88349 A25 1.98814 0.00001 -0.00030 0.00010 -0.00020 1.98795 A26 2.01845 -0.00002 0.00015 0.00011 0.00026 2.01871 A27 2.02822 0.00000 -0.00008 0.00020 0.00012 2.02834 A28 1.90586 0.00001 0.00039 0.00001 0.00040 1.90626 A29 1.90128 -0.00001 -0.00013 -0.00014 -0.00026 1.90102 A30 1.94926 -0.00000 -0.00027 0.00005 -0.00023 1.94903 A31 1.91213 -0.00000 0.00006 0.00004 0.00010 1.91223 A32 1.90337 -0.00000 -0.00018 0.00001 -0.00016 1.90321 A33 1.89168 0.00001 0.00013 0.00004 0.00016 1.89185 A34 1.86509 0.00001 -0.00007 0.00007 -0.00001 1.86508 D1 1.70612 -0.00000 0.00198 0.00051 0.00249 1.70861 D2 -0.51476 -0.00001 0.00292 0.00072 0.00364 -0.51113 D3 -2.39332 -0.00000 0.00178 0.00055 0.00233 -2.39099 D4 0.47069 -0.00002 -0.01179 -0.00240 -0.01419 0.45650 D5 2.77265 -0.00001 -0.01142 -0.00244 -0.01386 2.75879 D6 -1.62540 -0.00002 -0.01199 -0.00252 -0.01451 -1.63991 D7 0.09273 -0.00000 -0.01040 -0.00313 -0.01353 0.07921 D8 -2.17762 0.00001 -0.01063 -0.00313 -0.01375 -2.19137 D9 2.18831 -0.00002 -0.01142 -0.00328 -0.01470 2.17360 D10 -2.83724 0.00000 -0.00054 0.00041 -0.00013 -2.83738 D11 0.36303 0.00000 -0.00066 0.00050 -0.00016 0.36287 D12 -2.69388 0.00000 -0.00121 0.00032 -0.00088 -2.69476 D13 0.16934 -0.00001 -0.00027 -0.00035 -0.00062 0.16872 D14 0.39591 0.00001 -0.00111 0.00024 -0.00086 0.39505 D15 -3.02406 -0.00000 -0.00017 -0.00042 -0.00059 -3.02465 D16 -0.10158 -0.00000 -0.00002 -0.00023 -0.00025 -0.10183 D17 -2.51864 0.00000 0.00029 -0.00081 -0.00052 -2.51916 D18 3.09678 -0.00000 -0.00014 -0.00014 -0.00028 3.09650 D19 0.67972 0.00000 0.00017 -0.00072 -0.00055 0.67917 D20 -1.58575 -0.00002 -0.00056 -0.00016 -0.00072 -1.58646 D21 0.49621 -0.00000 -0.00066 0.00002 -0.00064 0.49557 D22 2.55784 -0.00000 -0.00041 0.00008 -0.00032 2.55752 D23 1.82625 -0.00000 -0.00160 0.00050 -0.00110 1.82514 D24 -2.37498 0.00001 -0.00170 0.00068 -0.00102 -2.37601 D25 -0.31336 0.00001 -0.00145 0.00074 -0.00071 -0.31406 D26 2.55856 0.00000 -0.00684 -0.00019 -0.00703 2.55153 D27 0.47086 0.00000 -0.00707 -0.00016 -0.00722 0.46363 D28 -1.61808 0.00000 -0.00697 -0.00014 -0.00711 -1.62519 D29 -0.84933 -0.00002 -0.00592 -0.00084 -0.00675 -0.85608 D30 -2.93703 -0.00001 -0.00615 -0.00081 -0.00695 -2.94398 D31 1.25722 -0.00001 -0.00605 -0.00079 -0.00684 1.25038 D32 0.80016 -0.00000 0.00480 0.00072 0.00552 0.80568 D33 -2.38091 0.00002 0.00570 0.00065 0.00635 -2.37456 D34 -1.31434 0.00000 0.00518 0.00068 0.00586 -1.30849 D35 1.78777 0.00003 0.00608 0.00061 0.00669 1.79446 D36 2.93920 -0.00002 0.00430 0.00060 0.00490 2.94410 D37 -0.24186 0.00000 0.00520 0.00053 0.00573 -0.23613 D38 -3.08353 -0.00002 -0.00119 0.00004 -0.00115 -3.08468 D39 0.01935 0.00000 -0.00032 -0.00002 -0.00034 0.01902 Item Value Threshold Converged? Maximum Force 0.000087 0.002500 YES RMS Force 0.000021 0.001667 YES Maximum Displacement 0.017750 0.010000 NO RMS Displacement 0.005185 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.487566 0.000000 3 N 2.696626 1.628596 0.000000 4 C 3.643476 2.658503 1.303225 0.000000 5 N 4.698484 3.865891 2.304944 1.378154 0.000000 6 C 6.032243 5.113997 3.606620 2.468140 1.452580 7 C 6.616266 5.920128 4.572077 3.335994 2.493722 8 O 6.264682 5.723893 4.619956 3.392350 2.961280 9 O 2.601196 1.653809 2.617911 3.039740 4.416979 10 O 2.581228 1.627192 2.552090 3.724180 4.792058 11 N 4.182478 3.197237 2.391512 1.372576 2.316399 12 C 4.912503 4.285471 2.738913 2.457137 1.459650 13 O 7.878041 7.195639 5.772578 4.581551 3.545115 14 H 6.235363 5.137590 3.756957 2.602991 2.097008 15 H 6.773595 5.846244 4.253930 3.298397 2.086793 16 H 2.605784 2.169075 3.431753 3.901888 5.270586 17 H 2.522943 2.136022 3.217782 4.468713 5.477108 18 H 3.791943 2.813365 2.566891 2.010728 3.212431 19 H 4.806452 4.029683 3.194170 2.031215 2.515993 20 H 5.701864 5.233903 3.732967 3.291919 2.093299 21 H 4.097557 3.702934 2.382717 2.557015 2.084662 22 H 5.458451 4.667232 3.125914 3.019686 2.126293 23 H 8.322046 7.743249 6.414919 5.200800 4.278861 6 7 8 9 10 6 C 0.000000 7 C 1.526987 0.000000 8 O 2.432539 1.214008 0.000000 9 O 5.347102 5.996269 5.627456 0.000000 10 O 5.993675 7.054869 7.043948 2.565354 0.000000 11 N 2.751430 3.236625 2.986963 2.823075 4.355126 12 C 2.481536 3.462763 4.059704 5.266693 4.991843 13 O 2.387254 1.346801 2.251911 7.326025 8.263012 14 H 1.097570 2.119851 2.822860 5.087080 5.904872 15 H 1.092377 2.152839 3.276999 6.235831 6.552416 16 H 6.219874 6.751272 6.259550 0.972143 2.996199 17 H 6.762157 7.785705 7.743863 3.225661 0.970969 18 H 3.758866 4.201757 3.800778 1.991655 3.979775 19 H 2.604902 2.590092 2.087513 3.635717 5.307351 20 H 2.669637 3.278246 3.952350 6.181101 6.040089 21 H 3.384248 4.235027 4.596206 4.927278 4.434065 22 H 2.871991 4.115266 4.877989 5.675648 5.031378 23 H 3.222398 1.879346 2.293861 7.785499 8.921095 11 12 13 14 15 11 N 0.000000 12 C 3.670530 0.000000 13 O 4.553234 4.193273 0.000000 14 H 2.497519 3.297799 2.960047 0.000000 15 H 3.778973 2.515563 2.423557 1.769697 0.000000 16 H 3.619472 6.080034 8.094472 5.984883 7.138676 17 H 5.170115 5.501354 8.986335 6.764074 7.290956 18 H 1.014981 4.455998 5.523963 3.419818 4.768650 19 H 1.016529 3.917437 3.908337 2.471583 3.696843 20 H 4.344880 1.094977 3.730186 3.683398 2.498738 21 H 3.875699 1.088509 5.079833 4.127846 3.577309 22 H 4.235542 1.098382 4.702673 3.501084 2.594678 23 H 5.023647 4.964759 0.977078 3.728897 3.386849 16 17 18 19 20 16 H 0.000000 17 H 3.432447 0.000000 18 H 2.715330 4.780983 0.000000 19 H 4.311539 6.078545 1.724837 0.000000 20 H 6.958200 6.505746 5.205220 4.358632 0.000000 21 H 5.645048 4.795689 4.480725 4.222348 1.783818 22 H 6.542894 5.555260 4.989985 4.617133 1.786159 23 H 8.485403 9.628785 5.934084 4.234231 4.443345 21 22 23 21 H 0.000000 22 H 1.773660 0.000000 23 H 5.762488 5.574531 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.102337 -0.057700 1.557862 2 15 0 -2.563641 -0.037152 0.171415 3 7 0 -1.102463 0.620828 -0.119007 4 6 0 0.060174 0.046433 -0.248403 5 7 0 1.193735 0.821162 -0.129477 6 6 0 2.440227 0.439675 -0.770346 7 6 0 3.343878 -0.418714 0.111851 8 8 0 2.970614 -1.373701 0.761842 9 8 0 -2.513510 -1.553283 -0.487312 10 8 0 -3.543938 0.768261 -0.847447 11 7 0 0.294315 -1.269529 -0.560473 12 6 0 1.088395 2.198675 0.341630 13 8 0 4.631056 -0.026455 0.055469 14 1 0 2.230524 -0.150034 -1.671971 15 1 0 2.979557 1.338809 -1.076888 16 1 0 -3.192388 -2.100449 -0.057432 17 1 0 -4.270116 1.147319 -0.326139 18 1 0 -0.545715 -1.837525 -0.604251 19 1 0 1.099565 -1.692968 -0.107039 20 1 0 1.979878 2.448934 0.926099 21 1 0 0.203633 2.290449 0.969027 22 1 0 0.996489 2.906857 -0.492920 23 1 0 5.142962 -0.654727 0.601278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6976324 0.3234226 0.2991380 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 992.4820863492 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1040.26433743 A.U. after 9 cycles Convg = 0.5056D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000085213 RMS 0.000017343 Step number 76 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.34D+00 RLast= 4.17D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00034 0.00070 0.00116 0.00278 0.00490 Eigenvalues --- 0.00496 0.01050 0.01300 0.02212 0.03551 Eigenvalues --- 0.03655 0.03746 0.04665 0.05410 0.06147 Eigenvalues --- 0.06804 0.07718 0.08020 0.10205 0.12920 Eigenvalues --- 0.13853 0.14789 0.15471 0.15719 0.15887 Eigenvalues --- 0.16060 0.16307 0.16511 0.16588 0.17320 Eigenvalues --- 0.17548 0.18883 0.21709 0.22516 0.23350 Eigenvalues --- 0.24805 0.26528 0.29033 0.31630 0.34133 Eigenvalues --- 0.34511 0.34698 0.34849 0.35159 0.37142 Eigenvalues --- 0.41816 0.42110 0.43027 0.48854 0.53579 Eigenvalues --- 0.56981 0.57807 0.61458 0.63501 0.64774 Eigenvalues --- 0.75349 0.76605 0.76849 0.77977 0.85572 Eigenvalues --- 0.94396 1.02366 1.168051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.390 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.79363 -1.33556 0.10508 0.75045 -0.21553 DIIS coeff's: -0.02531 -0.14870 -0.03984 0.16250 0.01816 DIIS coeff's: -0.10231 0.03744 Cosine: 0.910 > 0.500 Length: 2.067 GDIIS step was calculated using 12 of the last 76 vectors. Iteration 1 RMS(Cart)= 0.00255443 RMS(Int)= 0.00000828 Iteration 2 RMS(Cart)= 0.00000865 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81109 0.00003 0.00008 0.00001 0.00009 2.81118 R2 3.07760 0.00005 0.00004 0.00002 0.00006 3.07766 R3 3.12525 0.00002 0.00016 0.00009 0.00024 3.12549 R4 3.07495 -0.00007 -0.00016 -0.00011 -0.00027 3.07468 R5 2.46274 -0.00001 0.00005 -0.00002 0.00004 2.46277 R6 2.60433 0.00006 0.00013 0.00009 0.00021 2.60455 R7 2.59379 -0.00003 -0.00013 -0.00003 -0.00016 2.59363 R8 2.74498 -0.00000 0.00017 0.00002 0.00020 2.74517 R9 2.75834 0.00002 0.00005 0.00002 0.00007 2.75841 R10 2.88559 -0.00000 0.00006 -0.00003 0.00002 2.88561 R11 2.07411 0.00000 -0.00006 0.00002 -0.00004 2.07407 R12 2.06429 0.00000 -0.00002 0.00001 -0.00002 2.06428 R13 2.29414 0.00003 0.00009 -0.00001 0.00009 2.29423 R14 2.54508 -0.00009 -0.00010 -0.00004 -0.00014 2.54494 R15 1.83708 -0.00000 0.00001 -0.00001 -0.00000 1.83708 R16 1.83486 0.00000 0.00000 0.00000 0.00000 1.83487 R17 1.91804 -0.00002 -0.00002 -0.00001 -0.00003 1.91800 R18 1.92096 0.00002 0.00009 -0.00002 0.00008 1.92104 R19 2.06921 0.00000 -0.00001 0.00000 -0.00001 2.06920 R20 2.05698 -0.00000 -0.00002 0.00000 -0.00002 2.05697 R21 2.07564 0.00000 -0.00002 0.00002 -0.00000 2.07564 R22 1.84641 0.00001 0.00002 0.00000 0.00002 1.84643 A1 2.09058 -0.00002 0.00038 0.00000 0.00038 2.09096 A2 1.94932 0.00001 -0.00080 -0.00010 -0.00090 1.94842 A3 1.95223 0.00001 0.00012 0.00002 0.00015 1.95238 A4 1.84643 0.00001 0.00038 0.00002 0.00039 1.84682 A5 1.80172 0.00001 -0.00067 -0.00011 -0.00078 1.80095 A6 1.79530 -0.00001 0.00067 0.00020 0.00087 1.79618 A7 2.26536 -0.00003 -0.00008 -0.00003 -0.00011 2.26525 A8 2.06855 0.00001 -0.00012 0.00007 -0.00005 2.06850 A9 2.21096 0.00002 0.00014 -0.00003 0.00011 2.21107 A10 2.00234 -0.00003 -0.00001 -0.00004 -0.00006 2.00228 A11 2.11778 -0.00001 -0.00028 0.00000 -0.00029 2.11750 A12 2.09325 0.00000 -0.00006 0.00001 -0.00005 2.09320 A13 2.04000 0.00001 0.00003 -0.00006 -0.00003 2.03997 A14 1.98293 -0.00001 -0.00034 -0.00002 -0.00036 1.98257 A15 1.91727 0.00000 -0.00006 0.00005 -0.00001 1.91726 A16 1.90849 0.00000 -0.00014 0.00007 -0.00008 1.90842 A17 1.86046 0.00000 0.00023 0.00002 0.00025 1.86071 A18 1.90991 -0.00000 0.00003 -0.00007 -0.00004 1.90986 A19 1.88184 0.00000 0.00033 -0.00006 0.00027 1.88211 A20 2.17679 0.00001 0.00000 -0.00007 -0.00006 2.17673 A21 1.95808 -0.00000 0.00017 0.00002 0.00019 1.95827 A22 2.14764 -0.00001 -0.00015 0.00005 -0.00010 2.14753 A23 1.89514 -0.00001 -0.00056 -0.00007 -0.00063 1.89452 A24 1.88349 0.00000 0.00000 0.00003 0.00003 1.88352 A25 1.98795 0.00001 0.00014 -0.00008 0.00006 1.98801 A26 2.01871 -0.00002 0.00026 -0.00002 0.00024 2.01895 A27 2.02834 0.00000 0.00039 -0.00013 0.00027 2.02861 A28 1.90626 -0.00000 0.00004 -0.00008 -0.00004 1.90623 A29 1.90102 -0.00000 -0.00008 0.00005 -0.00003 1.90099 A30 1.94903 -0.00001 -0.00005 -0.00000 -0.00005 1.94898 A31 1.91223 0.00000 0.00001 0.00006 0.00007 1.91230 A32 1.90321 0.00000 0.00003 0.00000 0.00003 1.90324 A33 1.89185 0.00000 0.00005 -0.00003 0.00002 1.89187 A34 1.86508 0.00000 0.00003 0.00001 0.00004 1.86512 D1 1.70861 0.00000 0.00088 -0.00001 0.00086 1.70947 D2 -0.51113 -0.00000 0.00134 0.00011 0.00145 -0.50967 D3 -2.39099 0.00000 0.00073 -0.00007 0.00065 -2.39033 D4 0.45650 0.00000 -0.00530 -0.00088 -0.00618 0.45032 D5 2.75879 -0.00001 -0.00510 -0.00094 -0.00603 2.75275 D6 -1.63991 -0.00000 -0.00545 -0.00098 -0.00642 -1.64634 D7 0.07921 -0.00002 -0.00714 -0.00197 -0.00911 0.07010 D8 -2.19137 0.00000 -0.00722 -0.00191 -0.00913 -2.20050 D9 2.17360 -0.00001 -0.00763 -0.00195 -0.00959 2.16402 D10 -2.83738 0.00000 -0.00011 0.00021 0.00011 -2.83727 D11 0.36287 0.00000 -0.00017 0.00024 0.00007 0.36294 D12 -2.69476 0.00001 0.00044 0.00008 0.00052 -2.69424 D13 0.16872 0.00000 -0.00093 -0.00012 -0.00105 0.16767 D14 0.39505 0.00001 0.00051 0.00006 0.00056 0.39561 D15 -3.02465 0.00000 -0.00087 -0.00014 -0.00101 -3.02566 D16 -0.10183 -0.00001 -0.00004 -0.00042 -0.00047 -0.10229 D17 -2.51916 -0.00000 -0.00120 -0.00008 -0.00128 -2.52043 D18 3.09650 -0.00001 -0.00010 -0.00040 -0.00050 3.09600 D19 0.67917 -0.00000 -0.00125 -0.00006 -0.00131 0.67786 D20 -1.58646 -0.00000 -0.00051 -0.00016 -0.00066 -1.58713 D21 0.49557 0.00000 -0.00048 -0.00011 -0.00059 0.49499 D22 2.55752 0.00000 -0.00020 -0.00010 -0.00030 2.55721 D23 1.82514 0.00000 0.00084 0.00002 0.00087 1.82601 D24 -2.37601 0.00001 0.00087 0.00007 0.00094 -2.37506 D25 -0.31406 0.00001 0.00115 0.00008 0.00123 -0.31284 D26 2.55153 0.00000 -0.00012 0.00060 0.00048 2.55202 D27 0.46363 0.00000 -0.00011 0.00054 0.00044 0.46407 D28 -1.62519 0.00000 -0.00009 0.00055 0.00046 -1.62473 D29 -0.85608 -0.00000 -0.00148 0.00042 -0.00106 -0.85714 D30 -2.94398 -0.00001 -0.00147 0.00036 -0.00111 -2.94509 D31 1.25038 -0.00001 -0.00145 0.00037 -0.00108 1.24930 D32 0.80568 -0.00000 0.00414 0.00018 0.00432 0.81000 D33 -2.37456 0.00001 0.00483 0.00026 0.00510 -2.36946 D34 -1.30849 -0.00000 0.00427 0.00011 0.00438 -1.30411 D35 1.79446 0.00001 0.00496 0.00019 0.00515 1.79962 D36 2.94410 -0.00000 0.00374 0.00020 0.00394 2.94805 D37 -0.23613 0.00001 0.00443 0.00028 0.00472 -0.23142 D38 -3.08468 -0.00001 -0.00076 -0.00010 -0.00086 -3.08554 D39 0.01902 0.00000 -0.00008 -0.00002 -0.00010 0.01892 Item Value Threshold Converged? Maximum Force 0.000085 0.002500 YES RMS Force 0.000017 0.001667 YES Maximum Displacement 0.010723 0.010000 NO RMS Displacement 0.002555 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.487612 0.000000 3 N 2.696991 1.628626 0.000000 4 C 3.644115 2.658481 1.303244 0.000000 5 N 4.699145 3.865963 2.305022 1.378267 0.000000 6 C 6.033016 5.113948 3.606571 2.468131 1.452683 7 C 6.617314 5.920161 4.572063 3.335970 2.493527 8 O 6.267495 5.724910 4.621064 3.393012 2.962317 9 O 2.600550 1.653939 2.618429 3.039913 4.417273 10 O 2.581274 1.627051 2.551218 3.723133 4.791127 11 N 4.183314 3.197234 2.391518 1.372492 2.316382 12 C 4.913234 4.285525 2.738832 2.457226 1.459686 13 O 7.877211 7.194614 5.771318 4.580820 3.543383 14 H 6.235706 5.137156 3.756594 2.602709 2.097078 15 H 6.774176 5.846111 4.253783 3.298336 2.086822 16 H 2.602931 2.168752 3.430953 3.900056 5.268621 17 H 2.522703 2.135920 3.220403 4.470581 5.480477 18 H 3.792695 2.813425 2.566998 2.010678 3.212444 19 H 4.808292 4.030286 3.194544 2.031323 2.515775 20 H 5.702649 5.233957 3.732879 3.292100 2.093300 21 H 4.098290 3.702937 2.382484 2.557116 2.084665 22 H 5.459106 4.667259 3.125820 3.019539 2.126286 23 H 8.321405 7.742352 6.413799 5.200177 4.277306 6 7 8 9 10 6 C 0.000000 7 C 1.527000 0.000000 8 O 2.432552 1.214055 0.000000 9 O 5.347288 5.996061 5.626816 0.000000 10 O 5.992316 7.053744 7.043724 2.566241 0.000000 11 N 2.751271 3.236566 2.986284 2.823049 4.354043 12 C 2.481631 3.463015 4.062236 5.267000 4.990764 13 O 2.387357 1.346725 2.251820 7.326033 8.261037 14 H 1.097551 2.120039 2.821495 5.087162 5.902986 15 H 1.092368 2.152813 3.277239 6.236152 6.550928 16 H 6.217969 6.748108 6.255497 0.972142 2.999843 17 H 6.764694 7.788007 7.746532 3.222813 0.970971 18 H 3.758713 4.201620 3.799851 1.991533 3.979001 19 H 2.604196 2.589583 2.086296 3.635790 5.306736 20 H 2.670068 3.278897 3.955786 6.181304 6.039041 21 H 3.384418 4.235529 4.599447 4.927435 4.433010 22 H 2.871549 4.115039 4.879535 5.676096 5.030169 23 H 3.222509 1.879314 2.293747 7.785409 8.919317 11 12 13 14 15 11 N 0.000000 12 C 3.670567 0.000000 13 O 4.553877 4.190406 0.000000 14 H 2.497110 3.297605 2.962526 0.000000 15 H 3.778798 2.515364 2.423136 1.769850 0.000000 16 H 3.617393 6.078266 8.091434 5.983518 7.137155 17 H 5.170017 5.506293 8.987854 6.765129 7.294147 18 H 1.014964 4.456061 5.524671 3.419425 4.768503 19 H 1.016571 3.917658 3.908631 2.470441 3.696126 20 H 4.345148 1.094974 3.726566 3.683630 2.498801 21 H 3.875880 1.088500 5.076911 4.127632 3.577136 22 H 4.235114 1.098381 4.699994 3.500233 2.594018 23 H 5.024373 4.962302 0.977088 3.731066 3.386522 16 17 18 19 20 16 H 0.000000 17 H 3.430610 0.000000 18 H 2.713457 4.779584 0.000000 19 H 4.308928 6.079184 1.725002 0.000000 20 H 6.955827 6.510817 5.205458 4.359134 0.000000 21 H 5.643045 4.800983 4.480910 4.223071 1.783854 22 H 6.542077 5.560599 4.989666 4.616693 1.786176 23 H 8.481904 9.630174 5.934870 4.234710 4.440264 21 22 23 21 H 0.000000 22 H 1.773666 0.000000 23 H 5.759956 5.572207 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.103253 -0.057003 1.557640 2 15 0 -2.563649 -0.036765 0.171491 3 7 0 -1.102341 0.621077 -0.118760 4 6 0 0.060145 0.046391 -0.248405 5 7 0 1.193984 0.820855 -0.129100 6 6 0 2.440131 0.439319 -0.770846 7 6 0 3.343826 -0.419386 0.111022 8 8 0 2.971230 -1.376941 0.757697 9 8 0 -2.513648 -1.553727 -0.485653 10 8 0 -3.542606 0.769090 -0.848085 11 7 0 0.294036 -1.269403 -0.561000 12 6 0 1.088734 2.198623 0.341390 13 8 0 4.630079 -0.023723 0.059331 14 1 0 2.229804 -0.150071 -1.672511 15 1 0 2.979509 1.338499 -1.077136 16 1 0 -3.189296 -2.101330 -0.051266 17 1 0 -4.273459 1.141626 -0.328609 18 1 0 -0.546009 -1.837360 -0.604621 19 1 0 1.099864 -1.693076 -0.108718 20 1 0 1.980162 2.448989 0.925893 21 1 0 0.203851 2.290765 0.968546 22 1 0 0.997084 2.906404 -0.493528 23 1 0 5.142030 -0.651928 0.605192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6972608 0.3234693 0.2991337 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 992.4840749469 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1040.26433779 A.U. after 8 cycles Convg = 0.9759D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000046440 RMS 0.000009206 Step number 77 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.73D+00 RLast= 2.29D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00031 0.00068 0.00111 0.00290 0.00411 Eigenvalues --- 0.00492 0.01047 0.01280 0.02217 0.03594 Eigenvalues --- 0.03647 0.03759 0.04671 0.05385 0.06148 Eigenvalues --- 0.06812 0.07718 0.08019 0.10202 0.12757 Eigenvalues --- 0.13875 0.14802 0.15444 0.15557 0.15864 Eigenvalues --- 0.16058 0.16178 0.16474 0.16590 0.17328 Eigenvalues --- 0.17562 0.18690 0.21265 0.22567 0.23247 Eigenvalues --- 0.24811 0.26330 0.29013 0.31530 0.34147 Eigenvalues --- 0.34514 0.34741 0.34858 0.35151 0.37706 Eigenvalues --- 0.41555 0.42000 0.42986 0.49008 0.52179 Eigenvalues --- 0.56119 0.57969 0.61099 0.63372 0.64909 Eigenvalues --- 0.74957 0.76546 0.76884 0.77984 0.80636 Eigenvalues --- 0.94451 1.02354 1.169391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.170 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.44950 -0.40991 -0.42053 0.45078 -0.15754 DIIS coeff's: 0.19601 -0.07811 -0.06372 0.02841 0.00472 DIIS coeff's: 0.02744 -0.03230 0.00318 0.00208 Cosine: 0.938 > 0.500 Length: 1.671 GDIIS step was calculated using 14 of the last 77 vectors. Iteration 1 RMS(Cart)= 0.00103416 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81118 0.00000 0.00004 -0.00001 0.00003 2.81121 R2 3.07766 0.00001 0.00003 -0.00003 0.00000 3.07766 R3 3.12549 0.00004 0.00010 0.00010 0.00020 3.12569 R4 3.07468 -0.00002 -0.00010 0.00000 -0.00010 3.07459 R5 2.46277 -0.00002 -0.00001 0.00000 -0.00001 2.46277 R6 2.60455 0.00002 0.00009 -0.00001 0.00008 2.60463 R7 2.59363 -0.00002 -0.00003 -0.00006 -0.00009 2.59354 R8 2.74517 -0.00001 -0.00001 -0.00001 -0.00002 2.74516 R9 2.75841 0.00000 0.00005 0.00000 0.00005 2.75846 R10 2.88561 0.00000 -0.00002 0.00003 0.00001 2.88562 R11 2.07407 0.00000 0.00001 0.00001 0.00002 2.07409 R12 2.06428 0.00000 0.00000 -0.00000 -0.00000 2.06427 R13 2.29423 0.00001 0.00003 -0.00000 0.00002 2.29425 R14 2.54494 -0.00005 -0.00009 -0.00002 -0.00011 2.54483 R15 1.83708 0.00000 -0.00000 0.00000 0.00000 1.83709 R16 1.83487 0.00000 0.00001 -0.00000 0.00001 1.83488 R17 1.91800 -0.00000 -0.00002 0.00001 -0.00001 1.91799 R18 1.92104 -0.00000 0.00003 -0.00002 0.00001 1.92105 R19 2.06920 -0.00000 -0.00001 -0.00001 -0.00001 2.06919 R20 2.05697 -0.00000 -0.00001 0.00000 -0.00001 2.05696 R21 2.07564 0.00000 0.00001 -0.00000 0.00000 2.07564 R22 1.84643 0.00000 0.00002 -0.00001 0.00001 1.84644 A1 2.09096 -0.00001 0.00009 0.00006 0.00015 2.09112 A2 1.94842 0.00001 -0.00025 -0.00009 -0.00034 1.94807 A3 1.95238 0.00001 0.00007 0.00002 0.00008 1.95247 A4 1.84682 -0.00000 0.00010 0.00004 0.00014 1.84696 A5 1.80095 0.00000 -0.00025 -0.00006 -0.00032 1.80063 A6 1.79618 -0.00001 0.00028 0.00005 0.00033 1.79651 A7 2.26525 -0.00003 -0.00003 -0.00001 -0.00004 2.26521 A8 2.06850 -0.00001 -0.00002 -0.00004 -0.00006 2.06844 A9 2.21107 -0.00000 0.00009 -0.00002 0.00007 2.21114 A10 2.00228 0.00001 -0.00007 0.00006 -0.00001 2.00228 A11 2.11750 0.00002 -0.00008 0.00001 -0.00007 2.11743 A12 2.09320 -0.00001 -0.00008 -0.00004 -0.00012 2.09308 A13 2.03997 -0.00001 -0.00003 -0.00001 -0.00004 2.03993 A14 1.98257 -0.00000 0.00002 -0.00002 0.00000 1.98258 A15 1.91726 0.00000 0.00004 -0.00001 0.00003 1.91729 A16 1.90842 0.00000 0.00004 -0.00002 0.00002 1.90843 A17 1.86071 -0.00000 -0.00001 0.00001 -0.00000 1.86071 A18 1.90986 0.00000 -0.00006 0.00005 -0.00002 1.90985 A19 1.88211 -0.00000 -0.00002 -0.00001 -0.00004 1.88207 A20 2.17673 -0.00000 0.00005 -0.00004 0.00001 2.17674 A21 1.95827 0.00000 -0.00002 0.00001 -0.00000 1.95827 A22 2.14753 -0.00000 -0.00004 0.00003 -0.00001 2.14752 A23 1.89452 -0.00000 -0.00017 -0.00006 -0.00024 1.89428 A24 1.88352 0.00000 0.00002 -0.00001 0.00001 1.88354 A25 1.98801 0.00000 0.00005 0.00003 0.00007 1.98808 A26 2.01895 -0.00000 -0.00006 0.00007 0.00002 2.01897 A27 2.02861 0.00000 0.00007 0.00003 0.00010 2.02870 A28 1.90623 0.00000 -0.00002 -0.00003 -0.00005 1.90617 A29 1.90099 -0.00000 -0.00003 0.00003 0.00000 1.90099 A30 1.94898 0.00000 -0.00001 0.00005 0.00004 1.94901 A31 1.91230 0.00000 0.00003 -0.00002 0.00001 1.91231 A32 1.90324 -0.00000 0.00003 -0.00001 0.00002 1.90326 A33 1.89187 0.00000 0.00000 -0.00002 -0.00002 1.89185 A34 1.86512 0.00000 0.00005 -0.00002 0.00003 1.86516 D1 1.70947 -0.00000 0.00028 0.00019 0.00047 1.70994 D2 -0.50967 -0.00000 0.00046 0.00025 0.00070 -0.50897 D3 -2.39033 0.00001 0.00021 0.00021 0.00041 -2.38992 D4 0.45032 0.00001 -0.00180 -0.00056 -0.00236 0.44796 D5 2.75275 -0.00000 -0.00178 -0.00053 -0.00231 2.75044 D6 -1.64634 -0.00000 -0.00192 -0.00057 -0.00249 -1.64883 D7 0.07010 -0.00001 -0.00316 -0.00074 -0.00390 0.06620 D8 -2.20050 -0.00000 -0.00313 -0.00078 -0.00391 -2.20441 D9 2.16402 0.00000 -0.00325 -0.00082 -0.00407 2.15995 D10 -2.83727 0.00000 0.00013 0.00001 0.00014 -2.83713 D11 0.36294 0.00000 0.00012 0.00001 0.00013 0.36307 D12 -2.69424 0.00000 0.00052 0.00009 0.00060 -2.69364 D13 0.16767 -0.00000 -0.00028 -0.00008 -0.00036 0.16731 D14 0.39561 0.00000 0.00053 0.00008 0.00061 0.39622 D15 -3.02566 -0.00000 -0.00027 -0.00009 -0.00035 -3.02602 D16 -0.10229 -0.00001 -0.00025 -0.00007 -0.00032 -0.10261 D17 -2.52043 -0.00000 -0.00035 -0.00023 -0.00058 -2.52101 D18 3.09600 -0.00000 -0.00026 -0.00006 -0.00032 3.09568 D19 0.67786 -0.00000 -0.00035 -0.00023 -0.00058 0.67727 D20 -1.58713 -0.00000 -0.00015 -0.00000 -0.00015 -1.58728 D21 0.49499 -0.00000 -0.00012 -0.00000 -0.00012 0.49487 D22 2.55721 -0.00000 -0.00010 -0.00003 -0.00014 2.55708 D23 1.82601 0.00000 0.00063 0.00017 0.00080 1.82681 D24 -2.37506 0.00000 0.00066 0.00017 0.00082 -2.37424 D25 -0.31284 0.00000 0.00067 0.00014 0.00081 -0.31203 D26 2.55202 -0.00000 0.00060 0.00041 0.00101 2.55302 D27 0.46407 -0.00000 0.00059 0.00044 0.00103 0.46510 D28 -1.62473 -0.00000 0.00061 0.00041 0.00102 -1.62370 D29 -0.85714 0.00000 -0.00017 0.00025 0.00008 -0.85706 D30 -2.94509 0.00000 -0.00017 0.00028 0.00010 -2.94499 D31 1.24930 0.00000 -0.00015 0.00025 0.00010 1.24940 D32 0.81000 0.00000 -0.00020 0.00007 -0.00014 0.80987 D33 -2.36946 -0.00000 -0.00020 0.00004 -0.00017 -2.36962 D34 -1.30411 -0.00000 -0.00026 0.00008 -0.00018 -1.30429 D35 1.79962 -0.00000 -0.00026 0.00005 -0.00021 1.79941 D36 2.94805 0.00000 -0.00019 0.00006 -0.00013 2.94792 D37 -0.23142 -0.00000 -0.00019 0.00003 -0.00016 -0.23157 D38 -3.08554 0.00000 0.00008 -0.00002 0.00007 -3.08547 D39 0.01892 -0.00000 0.00008 -0.00004 0.00004 0.01896 Item Value Threshold Converged? Maximum Force 0.000046 0.002500 YES RMS Force 0.000009 0.001667 YES Maximum Displacement 0.004169 0.010000 YES RMS Displacement 0.001034 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4876 -DE/DX = 0.0 ! ! R2 R(2,3) 1.6286 -DE/DX = 0.0 ! ! R3 R(2,9) 1.6539 -DE/DX = 0.0 ! ! R4 R(2,10) 1.6271 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3032 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3783 -DE/DX = 0.0 ! ! R7 R(4,11) 1.3725 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4527 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4597 -DE/DX = 0.0 ! ! R10 R(6,7) 1.527 -DE/DX = 0.0 ! ! R11 R(6,14) 1.0976 -DE/DX = 0.0 ! ! R12 R(6,15) 1.0924 -DE/DX = 0.0 ! ! R13 R(7,8) 1.2141 -DE/DX = 0.0 ! ! R14 R(7,13) 1.3467 -DE/DX = 0.0 ! ! R15 R(9,16) 0.9721 -DE/DX = 0.0 ! ! R16 R(10,17) 0.971 -DE/DX = 0.0 ! ! R17 R(11,18) 1.015 -DE/DX = 0.0 ! ! R18 R(11,19) 1.0166 -DE/DX = 0.0 ! ! R19 R(12,20) 1.095 -DE/DX = 0.0 ! ! R20 R(12,21) 1.0885 -DE/DX = 0.0 ! ! R21 R(12,22) 1.0984 -DE/DX = 0.0 ! ! R22 R(13,23) 0.9771 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.8033 -DE/DX = 0.0 ! ! A2 A(1,2,9) 111.636 -DE/DX = 0.0 ! ! A3 A(1,2,10) 111.8632 -DE/DX = 0.0 ! ! A4 A(3,2,9) 105.8153 -DE/DX = 0.0 ! ! A5 A(3,2,10) 103.1867 -DE/DX = 0.0 ! ! A6 A(9,2,10) 102.9135 -DE/DX = 0.0 ! ! A7 A(2,3,4) 129.7893 -DE/DX = 0.0 ! ! A8 A(3,4,5) 118.5163 -DE/DX = 0.0 ! ! A9 A(3,4,11) 126.6849 -DE/DX = 0.0 ! ! A10 A(5,4,11) 114.7224 -DE/DX = 0.0 ! ! A11 A(4,5,6) 121.3237 -DE/DX = 0.0 ! ! A12 A(4,5,12) 119.9313 -DE/DX = 0.0 ! ! A13 A(6,5,12) 116.8815 -DE/DX = 0.0 ! ! A14 A(5,6,7) 113.5931 -DE/DX = 0.0 ! ! A15 A(5,6,14) 109.8509 -DE/DX = 0.0 ! ! A16 A(5,6,15) 109.3442 -DE/DX = 0.0 ! ! A17 A(7,6,14) 106.6109 -DE/DX = 0.0 ! ! A18 A(7,6,15) 109.4271 -DE/DX = 0.0 ! ! A19 A(14,6,15) 107.8369 -DE/DX = 0.0 ! ! A20 A(6,7,8) 124.7173 -DE/DX = 0.0 ! ! A21 A(6,7,13) 112.2009 -DE/DX = 0.0 ! ! A22 A(8,7,13) 123.0445 -DE/DX = 0.0 ! ! A23 A(2,9,16) 108.5478 -DE/DX = 0.0 ! ! A24 A(2,10,17) 107.9179 -DE/DX = 0.0 ! ! A25 A(4,11,18) 113.9043 -DE/DX = 0.0 ! ! A26 A(4,11,19) 115.6774 -DE/DX = 0.0 ! ! A27 A(18,11,19) 116.2306 -DE/DX = 0.0 ! ! A28 A(5,12,20) 109.2187 -DE/DX = 0.0 ! ! A29 A(5,12,21) 108.9188 -DE/DX = 0.0 ! ! A30 A(5,12,22) 111.6681 -DE/DX = 0.0 ! ! A31 A(20,12,21) 109.5667 -DE/DX = 0.0 ! ! A32 A(20,12,22) 109.0477 -DE/DX = 0.0 ! ! A33 A(21,12,22) 108.396 -DE/DX = 0.0 ! ! A34 A(7,13,23) 106.8636 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 97.9456 -DE/DX = 0.0 ! ! D2 D(9,2,3,4) -29.2021 -DE/DX = 0.0 ! ! D3 D(10,2,3,4) -136.9561 -DE/DX = 0.0 ! ! D4 D(1,2,9,16) 25.8014 -DE/DX = 0.0 ! ! D5 D(3,2,9,16) 157.7212 -DE/DX = 0.0 ! ! D6 D(10,2,9,16) -94.3281 -DE/DX = 0.0 ! ! D7 D(1,2,10,17) 4.0163 -DE/DX = 0.0 ! ! D8 D(3,2,10,17) -126.0791 -DE/DX = 0.0 ! ! D9 D(9,2,10,17) 123.9891 -DE/DX = 0.0 ! ! D10 D(2,3,4,5) -162.5636 -DE/DX = 0.0 ! ! D11 D(2,3,4,11) 20.7947 -DE/DX = 0.0 ! ! D12 D(3,4,5,6) -154.3685 -DE/DX = 0.0 ! ! D13 D(3,4,5,12) 9.6067 -DE/DX = 0.0 ! ! D14 D(11,4,5,6) 22.667 -DE/DX = 0.0 ! ! D15 D(11,4,5,12) -173.3578 -DE/DX = 0.0 ! ! D16 D(3,4,11,18) -5.861 -DE/DX = 0.0 ! ! D17 D(3,4,11,19) -144.4102 -DE/DX = 0.0 ! ! D18 D(5,4,11,18) 177.3875 -DE/DX = 0.0 ! ! D19 D(5,4,11,19) 38.8383 -DE/DX = 0.0 ! ! D20 D(4,5,6,7) -90.9358 -DE/DX = 0.0 ! ! D21 D(4,5,6,14) 28.3608 -DE/DX = 0.0 ! ! D22 D(4,5,6,15) 146.5176 -DE/DX = 0.0 ! ! D23 D(12,5,6,7) 104.6224 -DE/DX = 0.0 ! ! D24 D(12,5,6,14) -136.081 -DE/DX = 0.0 ! ! D25 D(12,5,6,15) -17.9242 -DE/DX = 0.0 ! ! D26 D(4,5,12,20) 146.2197 -DE/DX = 0.0 ! ! D27 D(4,5,12,21) 26.5892 -DE/DX = 0.0 ! ! D28 D(4,5,12,22) -93.09 -DE/DX = 0.0 ! ! D29 D(6,5,12,20) -49.1107 -DE/DX = 0.0 ! ! D30 D(6,5,12,21) -168.7412 -DE/DX = 0.0 ! ! D31 D(6,5,12,22) 71.5796 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) 46.4098 -DE/DX = 0.0 ! ! D33 D(5,6,7,13) -135.76 -DE/DX = 0.0 ! ! D34 D(14,6,7,8) -74.7198 -DE/DX = 0.0 ! ! D35 D(14,6,7,13) 103.1104 -DE/DX = 0.0 ! ! D36 D(15,6,7,8) 168.9106 -DE/DX = 0.0 ! ! D37 D(15,6,7,13) -13.2592 -DE/DX = 0.0 ! ! D38 D(6,7,13,23) -176.7885 -DE/DX = 0.0 ! ! D39 D(8,7,13,23) 1.0839 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.487612 0.000000 3 N 2.696991 1.628626 0.000000 4 C 3.644115 2.658481 1.303244 0.000000 5 N 4.699145 3.865963 2.305022 1.378267 0.000000 6 C 6.033016 5.113948 3.606571 2.468131 1.452683 7 C 6.617314 5.920161 4.572063 3.335970 2.493527 8 O 6.267495 5.724910 4.621064 3.393012 2.962317 9 O 2.600550 1.653939 2.618429 3.039913 4.417273 10 O 2.581274 1.627051 2.551218 3.723133 4.791127 11 N 4.183314 3.197234 2.391518 1.372492 2.316382 12 C 4.913234 4.285525 2.738832 2.457226 1.459686 13 O 7.877211 7.194614 5.771318 4.580820 3.543383 14 H 6.235706 5.137156 3.756594 2.602709 2.097078 15 H 6.774176 5.846111 4.253783 3.298336 2.086822 16 H 2.602931 2.168752 3.430953 3.900056 5.268621 17 H 2.522703 2.135920 3.220403 4.470581 5.480477 18 H 3.792695 2.813425 2.566998 2.010678 3.212444 19 H 4.808292 4.030286 3.194544 2.031323 2.515775 20 H 5.702649 5.233957 3.732879 3.292100 2.093300 21 H 4.098290 3.702937 2.382484 2.557116 2.084665 22 H 5.459106 4.667259 3.125820 3.019539 2.126286 23 H 8.321405 7.742352 6.413799 5.200177 4.277306 6 7 8 9 10 6 C 0.000000 7 C 1.527000 0.000000 8 O 2.432552 1.214055 0.000000 9 O 5.347288 5.996061 5.626816 0.000000 10 O 5.992316 7.053744 7.043724 2.566241 0.000000 11 N 2.751271 3.236566 2.986284 2.823049 4.354043 12 C 2.481631 3.463015 4.062236 5.267000 4.990764 13 O 2.387357 1.346725 2.251820 7.326033 8.261037 14 H 1.097551 2.120039 2.821495 5.087162 5.902986 15 H 1.092368 2.152813 3.277239 6.236152 6.550928 16 H 6.217969 6.748108 6.255497 0.972142 2.999843 17 H 6.764694 7.788007 7.746532 3.222813 0.970971 18 H 3.758713 4.201620 3.799851 1.991533 3.979001 19 H 2.604196 2.589583 2.086296 3.635790 5.306736 20 H 2.670068 3.278897 3.955786 6.181304 6.039041 21 H 3.384418 4.235529 4.599447 4.927435 4.433010 22 H 2.871549 4.115039 4.879535 5.676096 5.030169 23 H 3.222509 1.879314 2.293747 7.785409 8.919317 11 12 13 14 15 11 N 0.000000 12 C 3.670567 0.000000 13 O 4.553877 4.190406 0.000000 14 H 2.497110 3.297605 2.962526 0.000000 15 H 3.778798 2.515364 2.423136 1.769850 0.000000 16 H 3.617393 6.078266 8.091434 5.983518 7.137155 17 H 5.170017 5.506293 8.987854 6.765129 7.294147 18 H 1.014964 4.456061 5.524671 3.419425 4.768503 19 H 1.016571 3.917658 3.908631 2.470441 3.696126 20 H 4.345148 1.094974 3.726566 3.683630 2.498801 21 H 3.875880 1.088500 5.076911 4.127632 3.577136 22 H 4.235114 1.098381 4.699994 3.500233 2.594018 23 H 5.024373 4.962302 0.977088 3.731066 3.386522 16 17 18 19 20 16 H 0.000000 17 H 3.430610 0.000000 18 H 2.713457 4.779584 0.000000 19 H 4.308928 6.079184 1.725002 0.000000 20 H 6.955827 6.510817 5.205458 4.359134 0.000000 21 H 5.643045 4.800983 4.480910 4.223071 1.783854 22 H 6.542077 5.560599 4.989666 4.616693 1.786176 23 H 8.481904 9.630174 5.934870 4.234710 4.440264 21 22 23 21 H 0.000000 22 H 1.773666 0.000000 23 H 5.759956 5.572207 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.103253 -0.057003 1.557640 2 15 0 -2.563649 -0.036765 0.171491 3 7 0 -1.102341 0.621077 -0.118760 4 6 0 0.060145 0.046391 -0.248405 5 7 0 1.193984 0.820855 -0.129100 6 6 0 2.440131 0.439319 -0.770846 7 6 0 3.343826 -0.419386 0.111022 8 8 0 2.971230 -1.376941 0.757697 9 8 0 -2.513648 -1.553727 -0.485653 10 8 0 -3.542606 0.769090 -0.848085 11 7 0 0.294036 -1.269403 -0.561000 12 6 0 1.088734 2.198623 0.341390 13 8 0 4.630079 -0.023723 0.059331 14 1 0 2.229804 -0.150071 -1.672511 15 1 0 2.979509 1.338499 -1.077136 16 1 0 -3.189296 -2.101330 -0.051266 17 1 0 -4.273459 1.141626 -0.328609 18 1 0 -0.546009 -1.837360 -0.604621 19 1 0 1.099864 -1.693076 -0.108718 20 1 0 1.980162 2.448989 0.925893 21 1 0 0.203851 2.290765 0.968546 22 1 0 0.997084 2.906404 -0.493528 23 1 0 5.142030 -0.651928 0.605192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6972608 0.3234693 0.2991337 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -77.20957 -19.22875 -19.17198 -19.17088 -19.15857 Alpha occ. eigenvalues -- -19.08427 -14.37865 -14.34817 -14.29792 -10.35130 Alpha occ. eigenvalues -- -10.31248 -10.25909 -10.22161 -6.65560 -4.82032 Alpha occ. eigenvalues -- -4.81894 -4.81705 -1.13732 -1.05689 -1.04713 Alpha occ. eigenvalues -- -1.01199 -1.00100 -0.93505 -0.91184 -0.86135 Alpha occ. eigenvalues -- -0.77261 -0.71431 -0.66040 -0.62032 -0.57308 Alpha occ. eigenvalues -- -0.55767 -0.53540 -0.52851 -0.51621 -0.51279 Alpha occ. eigenvalues -- -0.48706 -0.46845 -0.46544 -0.44868 -0.44102 Alpha occ. eigenvalues -- -0.42032 -0.41853 -0.40696 -0.39855 -0.38915 Alpha occ. eigenvalues -- -0.36097 -0.34848 -0.34500 -0.31962 -0.31201 Alpha occ. eigenvalues -- -0.28638 -0.27284 -0.26527 -0.25965 -0.23603 Alpha virt. eigenvalues -- -0.02388 0.01858 0.05129 0.05816 0.09266 Alpha virt. eigenvalues -- 0.09760 0.11362 0.12452 0.14352 0.15165 Alpha virt. eigenvalues -- 0.15226 0.15883 0.16753 0.17445 0.18213 Alpha virt. eigenvalues -- 0.19997 0.20635 0.22280 0.22449 0.27639 Alpha virt. eigenvalues -- 0.29695 0.31349 0.34438 0.36060 0.36769 Alpha virt. eigenvalues -- 0.40870 0.42883 0.44810 0.48648 0.49813 Alpha virt. eigenvalues -- 0.51647 0.53264 0.56254 0.57248 0.57695 Alpha virt. eigenvalues -- 0.59566 0.62713 0.64265 0.65275 0.65773 Alpha virt. eigenvalues -- 0.69019 0.72221 0.72748 0.74002 0.77961 Alpha virt. eigenvalues -- 0.78419 0.79029 0.79817 0.81282 0.82108 Alpha virt. eigenvalues -- 0.82902 0.84047 0.85699 0.87633 0.89111 Alpha virt. eigenvalues -- 0.90257 0.91356 0.92065 0.93036 0.94363 Alpha virt. eigenvalues -- 0.94485 0.95818 0.97390 0.98693 0.99728 Alpha virt. eigenvalues -- 0.99964 1.00407 1.02204 1.03996 1.04701 Alpha virt. eigenvalues -- 1.07507 1.09762 1.09953 1.14784 1.16122 Alpha virt. eigenvalues -- 1.17868 1.18929 1.20237 1.22612 1.26020 Alpha virt. eigenvalues -- 1.27881 1.29120 1.31880 1.35928 1.36891 Alpha virt. eigenvalues -- 1.39416 1.39854 1.41050 1.43627 1.46301 Alpha virt. eigenvalues -- 1.49658 1.55591 1.58038 1.59397 1.63321 Alpha virt. eigenvalues -- 1.67787 1.70603 1.73908 1.74386 1.75509 Alpha virt. eigenvalues -- 1.76443 1.77596 1.77984 1.79304 1.80121 Alpha virt. eigenvalues -- 1.82841 1.84519 1.85300 1.88309 1.89148 Alpha virt. eigenvalues -- 1.90442 1.90866 1.94812 1.94915 1.98344 Alpha virt. eigenvalues -- 2.00679 2.04048 2.06467 2.06745 2.08201 Alpha virt. eigenvalues -- 2.12217 2.13914 2.19199 2.20154 2.23366 Alpha virt. eigenvalues -- 2.28136 2.31551 2.33376 2.35679 2.36731 Alpha virt. eigenvalues -- 2.36916 2.39905 2.42340 2.43079 2.47095 Alpha virt. eigenvalues -- 2.53771 2.56866 2.57325 2.59497 2.61617 Alpha virt. eigenvalues -- 2.64811 2.67415 2.68207 2.72486 2.79801 Alpha virt. eigenvalues -- 2.83950 2.86808 2.95717 3.04032 3.07318 Alpha virt. eigenvalues -- 3.15183 3.54438 3.69563 3.77407 3.79259 Alpha virt. eigenvalues -- 3.86062 3.91564 4.01619 4.05772 4.16347 Alpha virt. eigenvalues -- 4.21589 4.28865 4.42636 4.51001 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.569896 2 P 1.021764 3 N -0.563602 4 C 0.650796 5 N -0.408871 6 C -0.249599 7 C 0.592877 8 O -0.454494 9 O -0.685249 10 O -0.636192 11 N -0.799322 12 C -0.310168 13 O -0.550135 14 H 0.212837 15 H 0.191317 16 H 0.433356 17 H 0.432580 18 H 0.378587 19 H 0.366265 20 H 0.152394 21 H 0.214230 22 H 0.161482 23 H 0.419044 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.569896 2 P 1.021764 3 N -0.563602 4 C 0.650796 5 N -0.408871 6 C 0.154555 7 C 0.592877 8 O -0.454494 9 O -0.251893 10 O -0.203612 11 N -0.054470 12 C 0.217938 13 O -0.131092 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3534.2911 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.8391 Y= -0.4611 Z= -1.4032 Tot= 5.0594 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C4H10N3O5P1\MILO\10-Jan-2007\0 \\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\creatine_phosphate_5359\\0,1\O,2. 5087961544,-2.3724652629,0.3701614997\P,2.3755561534,-0.9728133912,-0. 1158548626\N,0.950643067,-0.4545649747,-0.7103830296\C,0.002272936,0.2 250411144,-0.1297154848\N,-1.2487258973,0.2352867641,-0.708089393\C,-2 .1733163178,1.3340025236,-0.4884413612\C,-3.0994276689,1.1236765002,0. 7073050319\O,-2.7396087919,0.7399414936,1.8014747419\O,2.8022252726,0. 1205906158,1.0494496698\O,3.4204791183,-0.6474338822,-1.3198313123\N,0 .1224699026,1.0067165032,0.9920110432\C,-1.5453152489,-0.6650043481,-1 .8181318676\O,-4.3738282841,1.4585232507,0.4290093942\H,-1.6143256188, 2.2582256933,-0.2936112985\H,-2.7720364701,1.488599341,-1.388941837\H, 3.4261466133,-0.3064081661,1.6605593718\H,3.8947704094,-1.4673076277,- 1.5334650682\H,1.0359424632,0.9574672973,1.4316639933\H,-0.6782904658, 1.0045731158,1.6182650373\H,-2.5935458319,-0.9760842452,-1.7597283813\ H,-0.9009968579,-1.5392930016,-1.7452862353\H,-1.3678494312,-0.1835771 603,-2.7893038656\H,-4.8836565733,1.3443931136,1.2546910223\\Version=I A64L-G03RevC.02\State=1-A\HF=-1040.2643378\RMSD=9.759e-09\RMSF=1.528e- 05\Dipole=-1.6075505,1.167504,0.1222624\PG=C01 [X(C4H10N3O5P1)]\\@ SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. Job cpu time: 0 days 1 hours 46 minutes 25.1 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 06:36:48 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-19146.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 24899. 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 ------------------------------------------------- ----------------------- creatine_phosphate_5359 ----------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 O,0,2.5087961544,-2.3724652629,0.3701614997 P,0,2.3755561534,-0.9728133912,-0.1158548626 N,0,0.950643067,-0.4545649747,-0.7103830296 C,0,0.002272936,0.2250411144,-0.1297154848 N,0,-1.2487258973,0.2352867641,-0.708089393 C,0,-2.1733163178,1.3340025236,-0.4884413612 C,0,-3.0994276689,1.1236765002,0.7073050319 O,0,-2.7396087919,0.7399414936,1.8014747419 O,0,2.8022252726,0.1205906158,1.0494496698 O,0,3.4204791183,-0.6474338822,-1.3198313123 N,0,0.1224699026,1.0067165032,0.9920110432 C,0,-1.5453152489,-0.6650043481,-1.8181318676 O,0,-4.3738282841,1.4585232507,0.4290093942 H,0,-1.6143256188,2.2582256933,-0.2936112985 H,0,-2.7720364701,1.488599341,-1.388941837 H,0,3.4261466133,-0.3064081661,1.6605593718 H,0,3.8947704094,-1.4673076277,-1.5334650682 H,0,1.0359424632,0.9574672973,1.4316639933 H,0,-0.6782904658,1.0045731158,1.6182650373 H,0,-2.5935458319,-0.9760842452,-1.7597283813 H,0,-0.9009968579,-1.5392930016,-1.7452862353 H,0,-1.3678494312,-0.1835771603,-2.7893038656 H,0,-4.8836565733,1.3443931136,1.2546910223 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.487612 0.000000 3 N 2.696991 1.628626 0.000000 4 C 3.644115 2.658481 1.303244 0.000000 5 N 4.699145 3.865963 2.305022 1.378267 0.000000 6 C 6.033016 5.113948 3.606571 2.468131 1.452683 7 C 6.617314 5.920161 4.572063 3.335970 2.493527 8 O 6.267495 5.724910 4.621064 3.393012 2.962317 9 O 2.600550 1.653939 2.618429 3.039913 4.417273 10 O 2.581274 1.627051 2.551218 3.723133 4.791127 11 N 4.183314 3.197234 2.391518 1.372492 2.316382 12 C 4.913234 4.285525 2.738832 2.457226 1.459686 13 O 7.877211 7.194614 5.771318 4.580820 3.543383 14 H 6.235706 5.137156 3.756594 2.602709 2.097078 15 H 6.774176 5.846111 4.253783 3.298336 2.086822 16 H 2.602931 2.168752 3.430953 3.900056 5.268621 17 H 2.522703 2.135920 3.220403 4.470581 5.480477 18 H 3.792695 2.813425 2.566998 2.010678 3.212444 19 H 4.808292 4.030286 3.194544 2.031323 2.515775 20 H 5.702649 5.233957 3.732879 3.292100 2.093300 21 H 4.098290 3.702937 2.382484 2.557116 2.084665 22 H 5.459106 4.667259 3.125820 3.019539 2.126286 23 H 8.321405 7.742352 6.413799 5.200177 4.277306 6 7 8 9 10 6 C 0.000000 7 C 1.527000 0.000000 8 O 2.432552 1.214055 0.000000 9 O 5.347288 5.996061 5.626816 0.000000 10 O 5.992316 7.053744 7.043724 2.566241 0.000000 11 N 2.751271 3.236566 2.986284 2.823049 4.354043 12 C 2.481631 3.463015 4.062236 5.267000 4.990764 13 O 2.387357 1.346725 2.251820 7.326033 8.261037 14 H 1.097551 2.120039 2.821495 5.087162 5.902986 15 H 1.092368 2.152813 3.277239 6.236152 6.550928 16 H 6.217969 6.748108 6.255497 0.972142 2.999843 17 H 6.764694 7.788007 7.746532 3.222813 0.970971 18 H 3.758713 4.201620 3.799851 1.991533 3.979001 19 H 2.604196 2.589583 2.086296 3.635790 5.306736 20 H 2.670068 3.278897 3.955786 6.181304 6.039041 21 H 3.384418 4.235529 4.599447 4.927435 4.433010 22 H 2.871549 4.115039 4.879535 5.676096 5.030169 23 H 3.222509 1.879314 2.293747 7.785409 8.919317 11 12 13 14 15 11 N 0.000000 12 C 3.670567 0.000000 13 O 4.553877 4.190406 0.000000 14 H 2.497110 3.297605 2.962526 0.000000 15 H 3.778798 2.515364 2.423136 1.769850 0.000000 16 H 3.617393 6.078266 8.091434 5.983518 7.137155 17 H 5.170017 5.506293 8.987854 6.765129 7.294147 18 H 1.014964 4.456061 5.524671 3.419425 4.768503 19 H 1.016571 3.917658 3.908631 2.470441 3.696126 20 H 4.345148 1.094974 3.726566 3.683630 2.498801 21 H 3.875880 1.088500 5.076911 4.127632 3.577136 22 H 4.235114 1.098381 4.699994 3.500233 2.594018 23 H 5.024373 4.962302 0.977088 3.731066 3.386522 16 17 18 19 20 16 H 0.000000 17 H 3.430610 0.000000 18 H 2.713457 4.779584 0.000000 19 H 4.308928 6.079184 1.725002 0.000000 20 H 6.955827 6.510817 5.205458 4.359134 0.000000 21 H 5.643045 4.800983 4.480910 4.223071 1.783854 22 H 6.542077 5.560599 4.989666 4.616693 1.786176 23 H 8.481904 9.630174 5.934870 4.234710 4.440264 21 22 23 21 H 0.000000 22 H 1.773666 0.000000 23 H 5.759956 5.572207 0.000000 Framework group C1[X(C4H10N3O5P)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.103253 -0.057003 1.557640 2 15 0 -2.563649 -0.036765 0.171491 3 7 0 -1.102341 0.621077 -0.118760 4 6 0 0.060145 0.046391 -0.248405 5 7 0 1.193984 0.820855 -0.129100 6 6 0 2.440131 0.439319 -0.770846 7 6 0 3.343826 -0.419386 0.111022 8 8 0 2.971230 -1.376941 0.757697 9 8 0 -2.513648 -1.553727 -0.485653 10 8 0 -3.542606 0.769090 -0.848085 11 7 0 0.294036 -1.269403 -0.561000 12 6 0 1.088734 2.198623 0.341390 13 8 0 4.630079 -0.023723 0.059331 14 1 0 2.229804 -0.150071 -1.672511 15 1 0 2.979509 1.338499 -1.077136 16 1 0 -3.189296 -2.101330 -0.051266 17 1 0 -4.273459 1.141626 -0.328609 18 1 0 -0.546009 -1.837360 -0.604621 19 1 0 1.099864 -1.693076 -0.108718 20 1 0 1.980162 2.448989 0.925893 21 1 0 0.203851 2.290765 0.968546 22 1 0 0.997084 2.906404 -0.493528 23 1 0 5.142030 -0.651928 0.605192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6972608 0.3234693 0.2991337 177 basis functions, 273 primitive gaussians, 177 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 992.4840749469 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RPBE+HF-PBE) = -1034.00277418 A.U. after 13 cycles Convg = 0.2569D-08 -V/T = 2.0091 S**2 = 0.0000 NROrb= 177 NOA= 55 NOB= 55 NVA= 122 NVB= 122 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 O Isotropic = 193.6973 Anisotropy = 54.2704 XX= 184.9287 YX= -11.4926 ZX= -19.1583 XY= -2.5941 YY= 176.1758 ZY= 4.3538 XZ= -22.2373 YZ= -2.1454 ZZ= 219.9874 Eigenvalues: 169.6911 181.5232 229.8776 2 P Isotropic = 440.2153 Anisotropy = 175.2633 XX= 409.6649 YX= 8.4114 ZX= -45.1869 XY= -13.7853 YY= 376.0128 ZY= -7.0379 XZ= -68.2114 YZ= -9.2196 ZZ= 534.9683 Eigenvalues: 373.6870 389.9014 557.0575 3 N Isotropic = 132.2929 Anisotropy = 147.5300 XX= 69.3141 YX= -13.0416 ZX= 21.4187 XY= -12.1816 YY= 99.9473 ZY= -12.3805 XZ= 0.8579 YZ= -20.1199 ZZ= 227.6175 Eigenvalues: 64.6278 101.6048 230.6463 4 C Isotropic = 70.2857 Anisotropy = 98.4092 XX= 48.5220 YX= -29.4750 ZX= -0.8955 XY= -2.9319 YY= 28.4565 ZY= -16.7313 XZ= -6.9167 YZ= -12.4314 ZZ= 133.8785 Eigenvalues: 17.5830 57.3822 135.8918 5 N Isotropic = 200.9072 Anisotropy = 79.9016 XX= 213.6145 YX= 53.3035 ZX= 18.4743 XY= 46.5466 YY= 192.5627 ZY= -18.8683 XZ= -3.9950 YZ= 7.0592 ZZ= 196.5443 Eigenvalues: 150.2573 198.2892 254.1749 6 C Isotropic = 158.0836 Anisotropy = 39.2024 XX= 175.9208 YX= -11.8061 ZX= -13.2435 XY= -15.9702 YY= 150.9694 ZY= 0.0755 XZ= -8.9873 YZ= -7.6352 ZZ= 147.3604 Eigenvalues: 137.2491 152.7831 184.2185 7 C Isotropic = 47.6883 Anisotropy = 94.5013 XX= -31.8819 YX= 10.8764 ZX= -40.6604 XY= -5.4852 YY= 86.4494 ZY= 16.4044 XZ= -24.8649 YZ= 22.5003 ZZ= 88.4974 Eigenvalues: -40.6614 73.0371 110.6891 8 O Isotropic = -44.1722 Anisotropy = 520.0432 XX= -219.4307 YX= -100.5606 ZX= -40.2423 XY= -79.8440 YY= -14.3583 ZY= 225.4935 XZ= -18.2651 YZ= 254.8708 ZZ= 101.2724 Eigenvalues: -271.4704 -163.5695 302.5233 9 O Isotropic = 254.8486 Anisotropy = 102.6249 XX= 223.2248 YX= -3.7029 ZX= -11.2816 XY= 19.4912 YY= 306.3412 ZY= 31.1306 XZ= -1.6680 YZ= 45.5831 ZZ= 234.9798 Eigenvalues: 211.2580 230.0227 323.2652 10 O Isotropic = 248.4279 Anisotropy = 106.5097 XX= 249.0953 YX= -31.0843 ZX= 19.9819 XY= -35.8697 YY= 232.8429 ZY= -29.2708 XZ= 48.6646 YZ= -43.5038 ZZ= 263.3455 Eigenvalues: 204.3032 221.5461 319.4344 11 N Isotropic = 201.9335 Anisotropy = 74.4033 XX= 140.2195 YX= -7.7902 ZX= -21.2272 XY= 2.5551 YY= 247.1688 ZY= 1.7298 XZ= 15.2987 YZ= 21.9861 ZZ= 218.4122 Eigenvalues: 140.0627 214.2021 251.5357 12 C Isotropic = 171.0833 Anisotropy = 48.6923 XX= 155.3139 YX= -0.4361 ZX= -2.7969 XY= -5.5944 YY= 196.3868 ZY= 18.6558 XZ= -2.6251 YZ= 15.1596 ZZ= 161.5493 Eigenvalues: 153.4684 156.2367 203.5449 13 O Isotropic = 153.6949 Anisotropy = 165.4247 XX= 255.3019 YX= -12.5406 ZX= 22.2440 XY= 90.3952 YY= 88.3417 ZY= 93.4813 XZ= -58.8997 YZ= 91.5454 ZZ= 117.4410 Eigenvalues: 2.4134 194.6931 263.9780 14 H Isotropic = 27.6597 Anisotropy = 5.7331 XX= 27.9250 YX= -0.4265 ZX= -1.8734 XY= 0.4942 YY= 24.8668 ZY= 1.8005 XZ= -0.9881 YZ= 2.5878 ZZ= 30.1874 Eigenvalues: 24.0062 27.4913 31.4818 15 H Isotropic = 28.3449 Anisotropy = 9.1974 XX= 31.8267 YX= 2.1581 ZX= -2.7005 XY= 1.2317 YY= 28.7225 ZY= -2.1948 XZ= -4.1047 YZ= -3.6998 ZZ= 24.4856 Eigenvalues: 22.3603 28.1980 34.4765 16 H Isotropic = 29.6210 Anisotropy = 18.6020 XX= 30.5666 YX= 7.9413 ZX= -2.9849 XY= 8.9598 YY= 34.4665 ZY= -2.6343 XZ= -2.8288 YZ= -2.6850 ZZ= 23.8299 Eigenvalues: 22.6821 24.1587 42.0224 17 H Isotropic = 29.3639 Anisotropy = 17.6744 XX= 36.2363 YX= -7.5041 ZX= -2.7349 XY= -7.7667 YY= 27.2758 ZY= 1.0937 XZ= -2.6105 YZ= 1.5860 ZZ= 24.5795 Eigenvalues: 22.8803 24.0645 41.1468 18 H Isotropic = 26.3686 Anisotropy = 16.7119 XX= 33.9717 YX= 3.8540 ZX= -0.0228 XY= 6.9016 YY= 28.6461 ZY= 2.3321 XZ= 1.6440 YZ= 2.7864 ZZ= 16.4880 Eigenvalues: 15.9666 25.6293 37.5098 19 H Isotropic = 26.5906 Anisotropy = 14.9065 XX= 31.6140 YX= -3.3167 ZX= 3.4511 XY= -4.0833 YY= 27.8188 ZY= -3.5962 XZ= 6.9589 YZ= -4.4711 ZZ= 20.3390 Eigenvalues: 17.6347 25.6090 36.5283 20 H Isotropic = 29.4619 Anisotropy = 10.7518 XX= 29.4782 YX= 1.5128 ZX= 3.2934 XY= 2.7664 YY= 31.3170 ZY= 4.6563 XZ= 4.1296 YZ= 4.6531 ZZ= 27.5905 Eigenvalues: 23.6513 28.1046 36.6297 21 H Isotropic = 27.8364 Anisotropy = 8.6620 XX= 29.6202 YX= 0.5413 ZX= -3.1317 XY= -1.1554 YY= 28.2597 ZY= 4.7164 XZ= -3.9664 YZ= 4.8784 ZZ= 25.6294 Eigenvalues: 21.1006 28.7976 33.6111 22 H Isotropic = 29.1955 Anisotropy = 11.7401 XX= 24.9749 YX= -0.6156 ZX= 0.3938 XY= -0.5123 YY= 35.7608 ZY= -3.8588 XZ= 0.4728 YZ= -3.1838 ZZ= 26.8508 Eigenvalues: 24.8708 25.6934 37.0223 23 H Isotropic = 26.2612 Anisotropy = 13.5321 XX= 31.4349 YX= -6.4285 ZX= 5.6553 XY= -3.8351 YY= 23.0471 ZY= 0.3441 XZ= 3.3160 YZ= 0.4848 ZZ= 24.3016 Eigenvalues: 19.2891 24.2119 35.2826 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -76.88791 -19.19258 -19.14215 -19.13159 -19.11413 Alpha occ. eigenvalues -- -19.03781 -14.36590 -14.32774 -14.27893 -10.33758 Alpha occ. eigenvalues -- -10.30132 -10.24679 -10.20744 -6.68117 -4.81435 Alpha occ. eigenvalues -- -4.81319 -4.81232 -1.17683 -1.08542 -1.07912 Alpha occ. eigenvalues -- -1.03257 -1.02926 -0.95589 -0.93833 -0.88769 Alpha occ. eigenvalues -- -0.79486 -0.73246 -0.67510 -0.63188 -0.58605 Alpha occ. eigenvalues -- -0.57130 -0.54740 -0.54099 -0.52024 -0.51919 Alpha occ. eigenvalues -- -0.49387 -0.48099 -0.47553 -0.45378 -0.43532 Alpha occ. eigenvalues -- -0.42512 -0.41774 -0.40497 -0.39886 -0.39458 Alpha occ. eigenvalues -- -0.35944 -0.34779 -0.33665 -0.31875 -0.31423 Alpha occ. eigenvalues -- -0.28445 -0.27006 -0.26271 -0.25691 -0.23372 Alpha virt. eigenvalues -- -0.00794 0.03693 0.09414 0.09804 0.12534 Alpha virt. eigenvalues -- 0.14134 0.15100 0.16312 0.18066 0.18563 Alpha virt. eigenvalues -- 0.19007 0.19649 0.20453 0.20993 0.21679 Alpha virt. eigenvalues -- 0.23784 0.24192 0.25858 0.26791 0.32136 Alpha virt. eigenvalues -- 0.35249 0.38455 0.42384 0.47862 0.50501 Alpha virt. eigenvalues -- 0.53035 0.54877 0.58621 0.64015 0.65454 Alpha virt. eigenvalues -- 0.67658 0.69651 0.71202 0.73345 0.74219 Alpha virt. eigenvalues -- 0.77311 0.78062 0.81068 0.83076 0.87515 Alpha virt. eigenvalues -- 0.91720 0.92464 0.95588 0.96374 0.97239 Alpha virt. eigenvalues -- 0.98197 1.02473 1.03646 1.04686 1.06631 Alpha virt. eigenvalues -- 1.08144 1.08633 1.11096 1.12089 1.15047 Alpha virt. eigenvalues -- 1.18076 1.22616 1.25760 1.31456 1.33491 Alpha virt. eigenvalues -- 1.36303 1.41013 1.42530 1.45394 1.50505 Alpha virt. eigenvalues -- 1.52515 1.53750 1.56375 1.57134 1.58770 Alpha virt. eigenvalues -- 1.61004 1.62931 1.64286 1.65426 1.65894 Alpha virt. eigenvalues -- 1.68708 1.70859 1.73377 1.74844 1.76850 Alpha virt. eigenvalues -- 1.79952 1.81444 1.96669 2.00904 2.02160 Alpha virt. eigenvalues -- 2.03671 2.05277 2.05825 2.09172 2.10078 Alpha virt. eigenvalues -- 2.12159 2.19301 2.20548 2.21824 2.22102 Alpha virt. eigenvalues -- 2.23701 2.30666 2.31362 2.34553 2.37261 Alpha virt. eigenvalues -- 2.42040 2.43926 2.51095 2.58642 2.69550 Alpha virt. eigenvalues -- 2.73154 2.73608 2.74911 2.75720 2.78544 Alpha virt. eigenvalues -- 2.79727 2.80872 2.85497 2.93115 2.98276 Alpha virt. eigenvalues -- 3.02807 3.05532 3.09748 3.14340 3.18675 Alpha virt. eigenvalues -- 3.33220 3.38223 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.533058 2 P 1.118223 3 N -0.713963 4 C 0.858788 5 N -0.730355 6 C -0.161076 7 C 0.657844 8 O -0.493186 9 O -0.532609 10 O -0.505815 11 N -0.607852 12 C -0.188154 13 O -0.463339 14 H 0.229134 15 H 0.203331 16 H 0.289450 17 H 0.283971 18 H 0.248196 19 H 0.239844 20 H 0.146523 21 H 0.205219 22 H 0.157860 23 H 0.291024 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.533058 2 P 1.118223 3 N -0.713963 4 C 0.858788 5 N -0.730355 6 C 0.271389 7 C 0.657844 8 O -0.493186 9 O -0.243159 10 O -0.221844 11 N -0.119812 12 C 0.321448 13 O -0.172316 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3531.4866 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.3982 Y= -0.7719 Z= -1.1046 Tot= 4.6000 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C4H10N3O5P1\MILO\10-Jan-2007\0\ \#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\creatine_phosphate _5359\\0,1\O,0,2.5087961544,-2.3724652629,0.3701614997\P,0,2.375556153 4,-0.9728133912,-0.1158548626\N,0,0.950643067,-0.4545649747,-0.7103830 296\C,0,0.002272936,0.2250411144,-0.1297154848\N,0,-1.2487258973,0.235 2867641,-0.708089393\C,0,-2.1733163178,1.3340025236,-0.4884413612\C,0, -3.0994276689,1.1236765002,0.7073050319\O,0,-2.7396087919,0.7399414936 ,1.8014747419\O,0,2.8022252726,0.1205906158,1.0494496698\O,0,3.4204791 183,-0.6474338822,-1.3198313123\N,0,0.1224699026,1.0067165032,0.992011 0432\C,0,-1.5453152489,-0.6650043481,-1.8181318676\O,0,-4.3738282841,1 .4585232507,0.4290093942\H,0,-1.6143256188,2.2582256933,-0.2936112985\ H,0,-2.7720364701,1.488599341,-1.388941837\H,0,3.4261466133,-0.3064081 661,1.6605593718\H,0,3.8947704094,-1.4673076277,-1.5334650682\H,0,1.03 59424632,0.9574672973,1.4316639933\H,0,-0.6782904658,1.0045731158,1.61 82650373\H,0,-2.5935458319,-0.9760842452,-1.7597283813\H,0,-0.90099685 79,-1.5392930016,-1.7452862353\H,0,-1.3678494312,-0.1835771603,-2.7893 038656\H,0,-4.8836565733,1.3443931136,1.2546910223\\Version=IA64L-G03R evC.02\State=1-A\HF=-1034.0027742\RMSD=2.569e-09\Dipole=-1.4525621,1.0 466599,0.2644067\PG=C01 [X(C4H10N3O5P1)]\\@ E PUR SI MUOVE -- GALILEO GALILEI Job cpu time: 0 days 0 hours 1 minutes 32.5 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 06:38:25 2007.