Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /chianina/data/milo/scratch/Gau-13901.inp -scrdir=/chianina/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 13902. 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 16-May-2006 ****************************************** %mem=1gb %nproc=2 Will use up to 2 processors via shared memory. %chk=temp.chk ------------------------- #t b3lyp/6-31g* opt=gdiis ------------------------- ----------------------------- D_3_phosphoglyceric_acid_3497 ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 3.5033 -1.4955 -0.1082 C 2.284 -1.4229 -0.0809 O 1.6941 -2.4999 -0.0795 C 1.6267 -0.1253 -0.0572 O 2.0555 0.5904 1.1009 C 0.0766 -0.1741 -0.0757 O -0.5024 1.0359 -0.0765 P -1.9314 1.33 -0.0796 O -2.1527 2.7531 -0.0829 O -2.5579 0.7621 1.0884 O -2.5554 0.7569 -1.2465 H 0.8145 -2.5388 -0.0644 H 1.9582 0.4385 -0.9338 H 3.0324 0.6491 1.0295 H -0.2275 -0.7227 -0.9742 H -0.2518 -0.7425 0.8017 H -3.4344 0.704 1.1397 H -3.4319 0.7016 -1.3009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2218 estimate D2E/DX2 ! ! R2 R(2,3) 1.228 estimate D2E/DX2 ! ! R3 R(2,4) 1.4548 estimate D2E/DX2 ! ! R4 R(3,12) 0.8806 estimate D2E/DX2 ! ! R5 R(4,5) 1.4273 estimate D2E/DX2 ! ! R6 R(4,6) 1.551 estimate D2E/DX2 ! ! R7 R(4,13) 1.0937 estimate D2E/DX2 ! ! R8 R(5,14) 0.9813 estimate D2E/DX2 ! ! R9 R(6,7) 1.3414 estimate D2E/DX2 ! ! R10 R(6,15) 1.0958 estimate D2E/DX2 ! ! R11 R(6,16) 1.0958 estimate D2E/DX2 ! ! R12 R(7,8) 1.459 estimate D2E/DX2 ! ! R13 R(8,9) 1.4402 estimate D2E/DX2 ! ! R14 R(8,10) 1.442 estimate D2E/DX2 ! ! R15 R(8,11) 1.442 estimate D2E/DX2 ! ! R16 R(10,17) 0.8799 estimate D2E/DX2 ! ! R17 R(11,18) 0.8799 estimate D2E/DX2 ! ! A1 A(1,2,3) 115.298 estimate D2E/DX2 ! ! A2 A(1,2,4) 120.2834 estimate D2E/DX2 ! ! A3 A(3,2,4) 124.4183 estimate D2E/DX2 ! ! A4 A(2,3,12) 121.239 estimate D2E/DX2 ! ! A5 A(2,4,5) 108.9493 estimate D2E/DX2 ! ! A6 A(2,4,6) 115.0436 estimate D2E/DX2 ! ! A7 A(2,4,13) 108.047 estimate D2E/DX2 ! ! A8 A(5,4,6) 109.0082 estimate D2E/DX2 ! ! A9 A(5,4,13) 107.504 estimate D2E/DX2 ! ! A10 A(6,4,13) 108.0343 estimate D2E/DX2 ! ! A11 A(4,5,14) 105.6667 estimate D2E/DX2 ! ! A12 A(4,6,7) 113.7672 estimate D2E/DX2 ! ! A13 A(4,6,15) 107.6315 estimate D2E/DX2 ! ! A14 A(4,6,16) 107.836 estimate D2E/DX2 ! ! A15 A(7,6,15) 109.3495 estimate D2E/DX2 ! ! A16 A(7,6,16) 109.8172 estimate D2E/DX2 ! ! A17 A(15,6,16) 108.2813 estimate D2E/DX2 ! ! A18 A(6,7,8) 127.2012 estimate D2E/DX2 ! ! A19 A(7,8,9) 110.4688 estimate D2E/DX2 ! ! A20 A(7,8,10) 110.148 estimate D2E/DX2 ! ! A21 A(7,8,11) 110.2088 estimate D2E/DX2 ! ! A22 A(9,8,10) 108.9205 estimate D2E/DX2 ! ! A23 A(9,8,11) 108.9266 estimate D2E/DX2 ! ! A24 A(10,8,11) 108.1154 estimate D2E/DX2 ! ! A25 A(8,10,17) 120.3991 estimate D2E/DX2 ! ! A26 A(8,11,18) 120.4004 estimate D2E/DX2 ! ! D1 D(1,2,3,12) -179.7242 estimate D2E/DX2 ! ! D2 D(4,2,3,12) 0.0668 estimate D2E/DX2 ! ! D3 D(1,2,4,5) -59.4093 estimate D2E/DX2 ! ! D4 D(1,2,4,6) 177.8716 estimate D2E/DX2 ! ! D5 D(1,2,4,13) 57.0992 estimate D2E/DX2 ! ! D6 D(3,2,4,5) 120.8095 estimate D2E/DX2 ! ! D7 D(3,2,4,6) -1.9096 estimate D2E/DX2 ! ! D8 D(3,2,4,13) -122.682 estimate D2E/DX2 ! ! D9 D(2,4,5,14) 57.7957 estimate D2E/DX2 ! ! D10 D(6,4,5,14) -175.9301 estimate D2E/DX2 ! ! D11 D(13,4,5,14) -59.0592 estimate D2E/DX2 ! ! D12 D(2,4,6,7) -178.9138 estimate D2E/DX2 ! ! D13 D(2,4,6,15) -57.5925 estimate D2E/DX2 ! ! D14 D(2,4,6,16) 59.0245 estimate D2E/DX2 ! ! D15 D(5,4,6,7) 58.3987 estimate D2E/DX2 ! ! D16 D(5,4,6,15) 179.72 estimate D2E/DX2 ! ! D17 D(5,4,6,16) -63.663 estimate D2E/DX2 ! ! D18 D(13,4,6,7) -58.1344 estimate D2E/DX2 ! ! D19 D(13,4,6,15) 63.1869 estimate D2E/DX2 ! ! D20 D(13,4,6,16) 179.8039 estimate D2E/DX2 ! ! D21 D(4,6,7,8) -179.3952 estimate D2E/DX2 ! ! D22 D(15,6,7,8) 60.2457 estimate D2E/DX2 ! ! D23 D(16,6,7,8) -58.4354 estimate D2E/DX2 ! ! D24 D(6,7,8,9) -179.8558 estimate D2E/DX2 ! ! D25 D(6,7,8,10) 59.7718 estimate D2E/DX2 ! ! D26 D(6,7,8,11) -59.4363 estimate D2E/DX2 ! ! D27 D(7,8,10,17) -166.6719 estimate D2E/DX2 ! ! D28 D(9,8,10,17) 72.0273 estimate D2E/DX2 ! ! D29 D(11,8,10,17) -46.1957 estimate D2E/DX2 ! ! D30 D(7,8,11,18) 166.8878 estimate D2E/DX2 ! ! D31 D(9,8,11,18) -71.7695 estimate D2E/DX2 ! ! D32 D(10,8,11,18) 46.4496 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 85 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.221765 0.000000 3 O 2.069504 1.227971 0.000000 4 C 2.324151 1.454775 2.375661 0.000000 5 O 2.812299 2.345685 3.327748 1.427337 0.000000 6 C 3.672796 2.536167 2.832961 1.550978 2.425880 7 O 4.738631 3.716146 4.162512 2.425247 2.850893 8 P 6.125376 5.034685 5.273745 3.844278 4.223264 9 O 7.074007 6.092888 6.510906 4.750759 4.877253 10 O 6.577747 5.439254 5.484901 4.428403 4.616611 11 O 6.563298 5.434146 5.479679 4.436516 5.176718 12 H 2.884448 1.845247 0.880589 2.546508 3.562288 13 H 2.609465 2.073257 3.071445 1.093705 2.042681 14 H 2.472937 2.467038 3.596822 1.938196 0.981263 15 H 3.907179 2.756066 2.766130 2.153099 3.352963 16 H 3.936458 2.769875 2.766134 2.155785 2.681376 17 H 7.384222 6.222031 6.168706 5.266407 5.491212 18 H 7.372027 6.218795 6.165817 5.274466 5.991041 6 7 8 9 10 6 C 0.000000 7 O 1.341395 0.000000 8 P 2.508863 1.458954 0.000000 9 O 3.679447 2.381661 1.440208 0.000000 10 O 3.028562 2.378453 1.441956 2.345253 0.000000 11 O 3.027368 2.379401 1.442039 2.345410 2.334907 12 H 2.477182 3.809574 4.744240 6.067028 4.857774 13 H 2.156857 2.673276 4.080860 4.793840 4.958747 14 H 3.261270 3.723931 5.131573 5.705218 5.591752 15 H 1.095783 1.993517 2.813745 4.072100 3.448146 16 H 1.095790 1.999185 2.809449 4.076169 2.768414 17 H 3.817771 3.191539 2.034104 2.708564 0.879920 18 H 3.818054 3.192629 2.034198 2.707126 2.544856 11 12 13 14 15 11 O 0.000000 12 H 4.859550 0.000000 13 H 4.535609 3.305786 0.000000 14 H 6.034510 4.034650 2.247844 0.000000 15 H 2.771729 2.282919 2.475339 4.064923 0.000000 16 H 3.427812 2.261375 3.048085 3.574131 1.776177 17 H 2.543500 5.478938 5.783600 6.467972 4.097347 18 H 0.879926 5.482795 5.408989 6.871732 3.521866 16 17 18 16 H 0.000000 17 H 3.512200 0.000000 18 H 4.076688 2.440602 0.000000 Framework group C1[X(C3H7O7P)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.995115 0.176558 -0.338072 2 6 0 2.901439 -0.311215 -0.095871 3 8 0 2.922587 -1.466231 0.320549 4 6 0 1.689042 0.464315 -0.308042 5 8 0 1.744441 1.640916 0.498079 6 6 0 0.366789 -0.289891 -0.010795 7 8 0 -0.735046 0.441025 -0.236767 8 15 0 -2.121442 0.029458 -0.044243 9 8 0 -3.018312 1.098191 -0.401498 10 8 0 -2.346391 -0.328572 1.334324 11 8 0 -2.417207 -1.121924 -0.860526 12 1 0 2.178657 -1.894761 0.516421 13 1 0 1.669329 0.782892 -1.354135 14 1 0 2.561223 2.111113 0.224839 15 1 0 0.345321 -1.184208 -0.643627 16 1 0 0.391498 -0.610566 1.036732 17 1 0 -3.076952 -0.759234 1.568997 18 1 0 -3.152575 -1.586055 -0.726039 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5306087 0.4409908 0.4117695 183 basis functions, 360 primitive gaussians, 183 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 824.8598108277 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -986.352640514 A.U. after 15 cycles Convg = 0.6314D-08 -V/T = 2.0041 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.20974 -19.22656 -19.21016 -19.19869 -19.19695 Alpha occ. eigenvalues -- -19.16623 -19.12764 -19.04627 -10.32716 -10.28912 Alpha occ. eigenvalues -- -10.27208 -6.67154 -4.83528 -4.83495 -4.83058 Alpha occ. eigenvalues -- -1.19647 -1.18805 -1.12876 -1.11303 -1.04736 Alpha occ. eigenvalues -- -1.01858 -0.93368 -0.81373 -0.73609 -0.71267 Alpha occ. eigenvalues -- -0.68593 -0.66793 -0.59792 -0.57164 -0.55369 Alpha occ. eigenvalues -- -0.50828 -0.50087 -0.49867 -0.47662 -0.46151 Alpha occ. eigenvalues -- -0.44578 -0.43540 -0.40887 -0.39533 -0.39298 Alpha occ. eigenvalues -- -0.36322 -0.35765 -0.33081 -0.31682 -0.29742 Alpha occ. eigenvalues -- -0.27433 -0.25689 -0.24425 Alpha virt. eigenvalues -- -0.00863 0.02099 0.04051 0.07504 0.09142 Alpha virt. eigenvalues -- 0.10516 0.12407 0.13412 0.15156 0.17557 Alpha virt. eigenvalues -- 0.20162 0.22033 0.23236 0.24578 0.25070 Alpha virt. eigenvalues -- 0.28238 0.34782 0.36556 0.37511 0.38317 Alpha virt. eigenvalues -- 0.40040 0.42389 0.51933 0.53579 0.56260 Alpha virt. eigenvalues -- 0.57164 0.58755 0.61358 0.62990 0.65965 Alpha virt. eigenvalues -- 0.67937 0.70169 0.74351 0.74870 0.75993 Alpha virt. eigenvalues -- 0.76704 0.80084 0.80876 0.82708 0.84770 Alpha virt. eigenvalues -- 0.86312 0.87746 0.88622 0.89603 0.94748 Alpha virt. eigenvalues -- 0.95507 0.97308 0.97571 0.98581 1.01817 Alpha virt. eigenvalues -- 1.02711 1.03765 1.04699 1.06863 1.09008 Alpha virt. eigenvalues -- 1.09883 1.12032 1.13148 1.14347 1.18437 Alpha virt. eigenvalues -- 1.22802 1.25644 1.27362 1.28960 1.29755 Alpha virt. eigenvalues -- 1.30217 1.35746 1.36798 1.40720 1.40834 Alpha virt. eigenvalues -- 1.47432 1.49264 1.50820 1.52888 1.60616 Alpha virt. eigenvalues -- 1.61543 1.64478 1.66828 1.68961 1.69336 Alpha virt. eigenvalues -- 1.70870 1.71862 1.74839 1.78551 1.80108 Alpha virt. eigenvalues -- 1.80240 1.85287 1.86464 1.89148 1.89757 Alpha virt. eigenvalues -- 1.90916 1.93332 1.95437 1.97969 2.00013 Alpha virt. eigenvalues -- 2.07024 2.09192 2.09898 2.12962 2.16208 Alpha virt. eigenvalues -- 2.19064 2.24982 2.27828 2.31063 2.34714 Alpha virt. eigenvalues -- 2.39403 2.44406 2.47250 2.51383 2.57079 Alpha virt. eigenvalues -- 2.62372 2.64669 2.66473 2.69456 2.70442 Alpha virt. eigenvalues -- 2.75957 2.78670 2.82270 2.85787 2.92376 Alpha virt. eigenvalues -- 2.96689 3.01281 3.07790 3.21813 3.42060 Alpha virt. eigenvalues -- 3.73721 3.75013 3.86189 3.87877 3.94339 Alpha virt. eigenvalues -- 4.01171 4.21619 4.31136 4.33347 4.62004 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.484302 2 C 0.546401 3 O -0.462209 4 C 0.028117 5 O -0.606213 6 C -0.077160 7 O -0.338963 8 P 0.791239 9 O -0.540494 10 O -0.517762 11 O -0.521061 12 H 0.416498 13 H 0.179294 14 H 0.413845 15 H 0.146162 16 H 0.153696 17 H 0.436323 18 H 0.436587 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.484302 2 C 0.546401 3 O -0.045711 4 C 0.207411 5 O -0.192368 6 C 0.222698 7 O -0.338963 8 P 0.791239 9 O -0.540494 10 O -0.081438 11 O -0.084473 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2545.6067 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9383 Y= -6.8563 Z= 1.5442 Tot= 7.2905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.201009632 RMS 0.049328292 Step number 1 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.01330 0.01364 0.01971 0.02467 Eigenvalues --- 0.03967 0.04716 0.04855 0.05279 0.05410 Eigenvalues --- 0.05502 0.05504 0.06039 0.08491 0.11903 Eigenvalues --- 0.13228 0.14141 0.14975 0.15655 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.18405 0.20028 Eigenvalues --- 0.22128 0.22483 0.22615 0.25000 0.25000 Eigenvalues --- 0.25000 0.27568 0.34152 0.34153 0.34388 Eigenvalues --- 0.37626 0.41374 0.51140 0.56893 0.76767 Eigenvalues --- 0.76988 0.76990 0.91937 0.92050 0.94606 Eigenvalues --- 0.99584 0.99623 1.004481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=1.087D+00 exceeds max=3.000D-01 adjusted using Lamda=-6.116D-01. Angle between NR and scaled steps= 52.23 degrees. Angle between quadratic step and forces= 11.50 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05080118 RMS(Int)= 0.00059043 Iteration 2 RMS(Cart)= 0.00125251 RMS(Int)= 0.00018974 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00018974 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30880 0.00793 0.00000 0.00509 0.00509 2.31389 R2 2.32053 0.14833 0.00000 0.09689 0.09689 2.41742 R3 2.74913 0.04801 0.00000 0.04860 0.04860 2.79772 R4 1.66407 0.11866 0.00000 0.08603 0.08603 1.75010 R5 2.69728 -0.00307 0.00000 -0.00300 -0.00300 2.69428 R6 2.93092 -0.01194 0.00000 -0.01346 -0.01346 2.91747 R7 2.06680 0.00473 0.00000 0.00495 0.00495 2.07175 R8 1.85432 -0.00795 0.00000 -0.00708 -0.00708 1.84724 R9 2.53487 0.06609 0.00000 0.05598 0.05598 2.59085 R10 2.07073 0.00478 0.00000 0.00502 0.00502 2.07575 R11 2.07074 0.00481 0.00000 0.00504 0.00504 2.07579 R12 2.75702 0.14424 0.00000 0.09415 0.09415 2.85117 R13 2.72160 0.06807 0.00000 0.04212 0.04212 2.76372 R14 2.72490 0.19995 0.00000 0.12436 0.12436 2.84926 R15 2.72506 0.20101 0.00000 0.12505 0.12505 2.85011 R16 1.66281 0.11349 0.00000 0.08215 0.08215 1.74496 R17 1.66282 0.11358 0.00000 0.08222 0.08222 1.74503 A1 2.01233 0.03629 0.00000 0.04212 0.04212 2.05444 A2 2.09934 -0.01627 0.00000 -0.01888 -0.01889 2.08046 A3 2.17151 -0.02001 0.00000 -0.02322 -0.02322 2.14828 A4 2.11602 -0.01230 0.00000 -0.01595 -0.01595 2.10007 A5 1.90152 0.00036 0.00000 0.00026 0.00026 1.90179 A6 2.00789 0.00324 0.00000 0.00362 0.00362 2.01151 A7 1.88578 -0.00241 0.00000 -0.00300 -0.00301 1.88277 A8 1.90255 -0.00579 0.00000 -0.00735 -0.00735 1.89521 A9 1.87630 0.00504 0.00000 0.00710 0.00710 1.88340 A10 1.88555 -0.00014 0.00000 -0.00017 -0.00016 1.88540 A11 1.84423 -0.00132 0.00000 -0.00171 -0.00171 1.84252 A12 1.98561 -0.01444 0.00000 -0.01742 -0.01742 1.96819 A13 1.87852 0.00167 0.00000 0.00163 0.00164 1.88017 A14 1.88209 0.00306 0.00000 0.00349 0.00350 1.88559 A15 1.90851 0.00594 0.00000 0.00731 0.00729 1.91580 A16 1.91667 0.00532 0.00000 0.00651 0.00650 1.92317 A17 1.88986 -0.00122 0.00000 -0.00112 -0.00114 1.88872 A18 2.22008 0.01101 0.00000 0.01278 0.01278 2.23286 A19 1.92804 0.00968 0.00000 0.01237 0.01273 1.94077 A20 1.92245 -0.02632 0.00000 -0.03411 -0.03448 1.88797 A21 1.92351 -0.02747 0.00000 -0.03556 -0.03592 1.88758 A22 1.90102 0.01948 0.00000 0.02642 0.02621 1.92723 A23 1.90113 0.01878 0.00000 0.02546 0.02524 1.92637 A24 1.88697 0.00677 0.00000 0.00660 0.00556 1.89253 A25 2.10136 0.00845 0.00000 0.01095 0.01095 2.11231 A26 2.10138 0.00810 0.00000 0.01049 0.01049 2.11188 D1 -3.13678 -0.00128 0.00000 -0.00202 -0.00205 -3.13883 D2 0.00117 0.00021 0.00000 0.00038 0.00041 0.00158 D3 -1.03689 -0.00192 0.00000 -0.00242 -0.00243 -1.03932 D4 3.10445 0.00310 0.00000 0.00445 0.00444 3.10889 D5 0.99657 0.00293 0.00000 0.00449 0.00448 1.00105 D6 2.10852 -0.00359 0.00000 -0.00506 -0.00505 2.10348 D7 -0.03333 0.00143 0.00000 0.00181 0.00182 -0.03151 D8 -2.14121 0.00126 0.00000 0.00186 0.00187 -2.13934 D9 1.00872 -0.00134 0.00000 -0.00176 -0.00176 1.00697 D10 -3.07056 -0.00096 0.00000 -0.00201 -0.00200 -3.07256 D11 -1.03078 -0.00143 0.00000 -0.00221 -0.00222 -1.03300 D12 -3.12264 0.00038 0.00000 0.00058 0.00058 -3.12206 D13 -1.00518 -0.00016 0.00000 -0.00015 -0.00015 -1.00532 D14 1.03017 0.00086 0.00000 0.00119 0.00119 1.03136 D15 1.01925 0.00211 0.00000 0.00338 0.00338 1.02263 D16 3.13671 0.00157 0.00000 0.00264 0.00265 3.13936 D17 -1.11113 0.00259 0.00000 0.00399 0.00399 -1.10714 D18 -1.01464 -0.00069 0.00000 -0.00101 -0.00102 -1.01566 D19 1.10282 -0.00123 0.00000 -0.00175 -0.00174 1.10108 D20 3.13817 -0.00021 0.00000 -0.00041 -0.00041 3.13776 D21 -3.13104 -0.00012 0.00000 -0.00011 -0.00012 -3.13115 D22 1.05149 0.00309 0.00000 0.00415 0.00418 1.05567 D23 -1.01989 -0.00218 0.00000 -0.00278 -0.00282 -1.02271 D24 -3.13908 0.00088 0.00000 0.00123 0.00123 -3.13785 D25 1.04321 -0.01259 0.00000 -0.01758 -0.01694 1.02627 D26 -1.03736 0.01274 0.00000 0.01791 0.01727 -1.02009 D27 -2.90897 0.01538 0.00000 0.02008 0.01987 -2.88910 D28 1.25711 0.00743 0.00000 0.00925 0.00956 1.26667 D29 -0.80627 -0.02962 0.00000 -0.03955 -0.03965 -0.84592 D30 2.91274 -0.01475 0.00000 -0.01927 -0.01906 2.89368 D31 -1.25261 -0.00796 0.00000 -0.00995 -0.01025 -1.26286 D32 0.81070 0.02955 0.00000 0.03946 0.03955 0.85025 Item Value Threshold Converged? Maximum Force 0.201010 0.000450 NO RMS Force 0.049328 0.000300 NO Maximum Displacement 0.159987 0.001800 NO RMS Displacement 0.050525 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.224458 0.000000 3 O 2.143017 1.279241 0.000000 4 C 2.336667 1.480492 2.428201 0.000000 5 O 2.820902 2.365706 3.378738 1.425751 0.000000 6 C 3.682903 2.554491 2.856207 1.543857 2.412364 7 O 4.758662 3.754811 4.215755 2.429313 2.835362 8 P 6.203291 5.129459 5.374997 3.900961 4.253725 9 O 7.158036 6.200732 6.632493 4.823626 4.925173 10 O 6.645546 5.518032 5.555366 4.479044 4.636688 11 O 6.630221 5.510505 5.546893 4.485764 5.220175 12 H 2.985326 1.921067 0.926113 2.592858 3.604950 13 H 2.618628 2.095271 3.125489 1.096323 2.048441 14 H 2.474862 2.478600 3.651705 1.932983 0.977517 15 H 3.922260 2.772305 2.776405 2.150043 3.345225 16 H 3.951687 2.788374 2.778939 2.154128 2.668879 17 H 7.490166 6.336077 6.263965 5.357448 5.552043 18 H 7.477042 6.330644 6.258089 5.364438 6.079348 6 7 8 9 10 6 C 0.000000 7 O 1.371019 0.000000 8 P 2.588314 1.508774 0.000000 9 O 3.778142 2.451743 1.462495 0.000000 10 O 3.095070 2.443098 1.507763 2.439489 0.000000 11 O 3.092222 2.443120 1.508212 2.439133 2.446668 12 H 2.475261 3.834795 4.807368 6.153383 4.885431 13 H 2.152417 2.668655 4.124793 4.853147 5.012262 14 H 3.245104 3.702819 5.155729 5.740953 5.608035 15 H 1.098439 2.026054 2.898562 4.175756 3.524755 16 H 1.098459 2.031215 2.893136 4.179543 2.824994 17 H 3.922333 3.301700 2.135702 2.841691 0.923391 18 H 3.921287 3.302055 2.135910 2.839592 2.689441 11 12 13 14 15 11 O 0.000000 12 H 4.883748 0.000000 13 H 4.569958 3.353321 0.000000 14 H 6.072392 4.089058 2.251733 0.000000 15 H 2.827543 2.264206 2.472155 4.055452 0.000000 16 H 3.501298 2.245167 3.049293 3.558856 1.779756 17 H 2.688241 5.526316 5.881164 6.525425 4.210757 18 H 0.923432 5.527116 5.484541 6.954534 3.609200 16 17 18 16 H 0.000000 17 H 3.599869 0.000000 18 H 4.187025 2.606476 0.000000 Framework group C1[X(C3H7O7P)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 4.028319 0.229085 -0.350571 2 6 0 2.952631 -0.300506 -0.102123 3 8 0 2.967797 -1.506038 0.325570 4 6 0 1.704370 0.468662 -0.307262 5 8 0 1.739993 1.636303 0.510120 6 6 0 0.399838 -0.301224 -0.008990 7 8 0 -0.723904 0.449845 -0.238752 8 15 0 -2.164918 0.044838 -0.049418 9 8 0 -3.072092 1.133516 -0.410953 10 8 0 -2.358376 -0.343604 1.394547 11 8 0 -2.429363 -1.166182 -0.908605 12 1 0 2.174998 -1.942283 0.522661 13 1 0 1.676074 0.791082 -1.354719 14 1 0 2.545688 2.120211 0.241367 15 1 0 0.385889 -1.195356 -0.646879 16 1 0 0.429757 -0.627782 1.039379 17 1 0 -3.110613 -0.804849 1.666657 18 1 0 -3.188040 -1.678570 -0.787795 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4000396 0.4294511 0.4013974 183 basis functions, 360 primitive gaussians, 183 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 807.8495541586 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -986.445034260 A.U. after 13 cycles Convg = 0.6539D-08 -V/T = 2.0056 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.101062486 RMS 0.024292607 Step number 2 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 3.01D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.01330 0.01364 0.02001 0.02467 Eigenvalues --- 0.03967 0.04719 0.04952 0.05279 0.05429 Eigenvalues --- 0.05503 0.05504 0.06046 0.08486 0.11796 Eigenvalues --- 0.13808 0.14076 0.15034 0.15241 0.15930 Eigenvalues --- 0.16000 0.16000 0.16078 0.18396 0.20004 Eigenvalues --- 0.22080 0.22394 0.22409 0.24970 0.25000 Eigenvalues --- 0.25514 0.27555 0.34152 0.34163 0.34389 Eigenvalues --- 0.37634 0.41369 0.51138 0.56788 0.76827 Eigenvalues --- 0.76989 0.78229 0.81768 0.92145 0.94880 Eigenvalues --- 0.96420 0.99604 1.012641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.97049 -0.97049 Cosine: 0.993 > 0.970 Length: 1.007 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.416 Iteration 1 RMS(Cart)= 0.08624348 RMS(Int)= 0.00278570 Iteration 2 RMS(Cart)= 0.00413722 RMS(Int)= 0.00060781 Iteration 3 RMS(Cart)= 0.00001021 RMS(Int)= 0.00060778 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00060778 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.31389 -0.01112 0.00206 -0.01290 -0.01084 2.30305 R2 2.41742 0.06810 0.03912 -0.00207 0.03705 2.45446 R3 2.79772 0.03064 0.01962 0.01642 0.03605 2.83377 R4 1.75010 0.04879 0.03474 -0.00823 0.02651 1.77661 R5 2.69428 -0.00291 -0.00121 -0.00284 -0.00405 2.69023 R6 2.91747 -0.00967 -0.00543 -0.01160 -0.01703 2.90044 R7 2.07175 0.00292 0.00200 0.00154 0.00353 2.07528 R8 1.84724 -0.00463 -0.00286 -0.00131 -0.00417 1.84307 R9 2.59085 0.03618 0.02260 0.00659 0.02919 2.62004 R10 2.07575 0.00198 0.00203 -0.00078 0.00124 2.07699 R11 2.07579 0.00193 0.00204 -0.00092 0.00111 2.07690 R12 2.85117 0.07384 0.03802 0.00478 0.04279 2.89396 R13 2.76372 0.02489 0.01701 -0.00603 0.01098 2.77470 R14 2.84926 0.10027 0.05021 0.00449 0.05470 2.90396 R15 2.85011 0.10106 0.05049 0.00473 0.05522 2.90533 R16 1.74496 0.04740 0.03317 -0.00705 0.02612 1.77107 R17 1.74503 0.04745 0.03320 -0.00705 0.02615 1.77118 A1 2.05444 0.01533 0.01701 -0.00729 0.00960 2.06405 A2 2.08046 -0.00449 -0.00763 0.01112 0.00338 2.08384 A3 2.14828 -0.01085 -0.00938 -0.00380 -0.01329 2.13500 A4 2.10007 -0.01632 -0.00644 -0.05297 -0.05941 2.04066 A5 1.90179 -0.00047 0.00011 -0.00756 -0.00750 1.89429 A6 2.01151 0.00207 0.00146 -0.00411 -0.00272 2.00879 A7 1.88277 -0.00222 -0.00121 -0.01009 -0.01128 1.87149 A8 1.89521 -0.00360 -0.00297 -0.00452 -0.00755 1.88766 A9 1.88340 0.00430 0.00287 0.02411 0.02699 1.91039 A10 1.88540 0.00022 -0.00006 0.00457 0.00448 1.88987 A11 1.84252 0.00022 -0.00069 0.00443 0.00374 1.84626 A12 1.96819 -0.01228 -0.00703 -0.02269 -0.02974 1.93846 A13 1.88017 0.00296 0.00066 0.01084 0.01132 1.89149 A14 1.88559 0.00388 0.00141 0.01296 0.01423 1.89983 A15 1.91580 0.00343 0.00294 -0.00560 -0.00265 1.91315 A16 1.92317 0.00318 0.00262 -0.00416 -0.00147 1.92170 A17 1.88872 -0.00082 -0.00046 0.01047 0.00979 1.89851 A18 2.23286 -0.00003 0.00516 -0.01757 -0.01241 2.22045 A19 1.94077 0.00851 0.00514 0.02036 0.02644 1.96721 A20 1.88797 -0.01969 -0.01392 -0.03756 -0.05323 1.83474 A21 1.88758 -0.02061 -0.01451 -0.03922 -0.05543 1.83215 A22 1.92723 0.01534 0.01058 0.03601 0.04642 1.97365 A23 1.92637 0.01482 0.01019 0.03489 0.04492 1.97129 A24 1.89253 0.00009 0.00224 -0.01827 -0.01908 1.87345 A25 2.11231 -0.00152 0.00442 -0.02885 -0.02443 2.08788 A26 2.11188 -0.00176 0.00424 -0.02918 -0.02495 2.08693 D1 -3.13883 -0.00121 -0.00083 -0.01816 -0.01904 3.12532 D2 0.00158 0.00022 0.00017 0.00847 0.00868 0.01025 D3 -1.03932 -0.00113 -0.00098 0.01966 0.01867 -1.02064 D4 3.10889 0.00249 0.00179 0.03434 0.03612 -3.13818 D5 1.00105 0.00250 0.00181 0.03865 0.04043 1.04148 D6 2.10348 -0.00259 -0.00204 -0.00734 -0.00935 2.09413 D7 -0.03151 0.00102 0.00074 0.00735 0.00810 -0.02340 D8 -2.13934 0.00103 0.00075 0.01165 0.01240 -2.12693 D9 1.00697 -0.00118 -0.00071 -0.02361 -0.02437 0.98260 D10 -3.07256 -0.00132 -0.00081 -0.03685 -0.03764 -3.11020 D11 -1.03300 -0.00065 -0.00090 -0.02082 -0.02168 -1.05468 D12 -3.12206 0.00047 0.00023 0.11673 0.11696 -3.00509 D13 -1.00532 -0.00093 -0.00006 0.10286 0.10274 -0.90259 D14 1.03136 0.00168 0.00048 0.12760 0.12819 1.15955 D15 1.02263 0.00242 0.00136 0.13300 0.13434 1.15696 D16 3.13936 0.00101 0.00107 0.11913 0.12011 -3.02372 D17 -1.10714 0.00363 0.00161 0.14387 0.14556 -0.96158 D18 -1.01566 -0.00086 -0.00041 0.10443 0.10399 -0.91166 D19 1.10108 -0.00226 -0.00070 0.09055 0.08977 1.19084 D20 3.13776 0.00035 -0.00016 0.11530 0.11522 -3.03020 D21 -3.13115 -0.00007 -0.00005 0.00152 0.00148 -3.12967 D22 1.05567 0.00189 0.00169 0.00660 0.00820 1.06387 D23 -1.02271 -0.00119 -0.00114 -0.00024 -0.00130 -1.02400 D24 -3.13785 0.00070 0.00050 0.00269 0.00320 -3.13465 D25 1.02627 -0.01070 -0.00684 -0.02999 -0.03494 0.99134 D26 -1.02009 0.01087 0.00697 0.03289 0.03796 -0.98213 D27 -2.88910 0.01221 0.00803 0.02151 0.02840 -2.86070 D28 1.26667 0.00489 0.00386 -0.00172 0.00273 1.26940 D29 -0.84592 -0.02281 -0.01601 -0.05512 -0.07058 -0.91650 D30 2.89368 -0.01171 -0.00770 -0.02062 -0.02714 2.86654 D31 -1.26286 -0.00530 -0.00414 0.00084 -0.00389 -1.26675 D32 0.85025 0.02272 0.01597 0.05493 0.07031 0.92057 Item Value Threshold Converged? Maximum Force 0.101062 0.000450 NO RMS Force 0.024293 0.000300 NO Maximum Displacement 0.274900 0.001800 NO RMS Displacement 0.087272 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.218721 0.000000 3 O 2.161317 1.298846 0.000000 4 C 2.351175 1.499567 2.453313 0.000000 5 O 2.820404 2.373304 3.392931 1.423611 0.000000 6 C 3.683294 2.560621 2.860214 1.534844 2.396676 7 O 4.751915 3.758197 4.226794 2.409934 2.868905 8 P 6.219779 5.155206 5.402966 3.903439 4.297078 9 O 7.200058 6.249659 6.679008 4.856522 5.040830 10 O 6.616459 5.505904 5.564325 4.420237 4.573779 11 O 6.549399 5.423410 5.418404 4.424974 5.210126 12 H 2.991919 1.917450 0.940142 2.562563 3.568616 13 H 2.640823 2.104816 3.141277 1.098193 2.067424 14 H 2.463118 2.472084 3.655675 1.932151 0.975310 15 H 3.905582 2.741125 2.698329 2.151114 3.335471 16 H 3.995929 2.859599 2.888914 2.157267 2.597489 17 H 7.461485 6.321362 6.259873 5.304821 5.494966 18 H 7.399698 6.246631 6.124340 5.310086 6.068792 6 7 8 9 10 6 C 0.000000 7 O 1.386465 0.000000 8 P 2.614629 1.531419 0.000000 9 O 3.830172 2.497517 1.468306 0.000000 10 O 3.050333 2.436116 1.536711 2.507307 0.000000 11 O 3.043373 2.434269 1.537433 2.505958 2.476597 12 H 2.420144 3.791538 4.782502 6.141046 4.856678 13 H 2.149245 2.600409 4.084630 4.823174 4.930203 14 H 3.231188 3.724244 5.192475 5.848152 5.542198 15 H 1.099096 2.037994 2.919782 4.214351 3.482411 16 H 1.099049 2.043967 2.912553 4.219280 2.754453 17 H 3.879509 3.304785 2.159579 2.910144 0.937211 18 H 3.875062 3.303606 2.159741 2.906927 2.722185 11 12 13 14 15 11 O 0.000000 12 H 4.695808 0.000000 13 H 4.507229 3.313961 0.000000 14 H 6.062582 4.050889 2.283782 0.000000 15 H 2.754661 2.108473 2.514503 4.052250 0.000000 16 H 3.449239 2.327019 3.052488 3.497630 1.787053 17 H 2.721243 5.484353 5.812292 6.466388 4.161978 18 H 0.937268 5.335620 5.435114 6.946293 3.536122 16 17 18 16 H 0.000000 17 H 3.527207 0.000000 18 H 4.128409 2.636405 0.000000 Framework group C1[X(C3H7O7P)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -4.018214 -0.230366 -0.388221 2 6 0 -2.951642 0.298723 -0.127892 3 8 0 -2.962602 1.520190 0.313583 4 6 0 -1.682568 -0.482839 -0.293156 5 8 0 -1.755829 -1.643641 0.527722 6 6 0 -0.398514 0.277083 0.066667 7 8 0 0.727162 -0.454588 -0.279449 8 15 0 2.191142 -0.054853 -0.073984 9 8 0 3.130560 -1.068926 -0.569034 10 8 0 2.327274 0.207381 1.434055 11 8 0 2.337695 1.298060 -0.789420 12 1 0 -2.130440 1.905253 0.521189 13 1 0 -1.620821 -0.783714 -1.347522 14 1 0 -2.564787 -2.113245 0.251520 15 1 0 -0.398254 1.233136 -0.475529 16 1 0 -0.398239 0.482680 1.146314 17 1 0 3.070139 0.678680 1.757157 18 1 0 3.083238 1.837313 -0.610970 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3424647 0.4297495 0.4013917 183 basis functions, 360 primitive gaussians, 183 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 803.3563529074 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -986.473495432 A.U. after 16 cycles Convg = 0.3553D-08 -V/T = 2.0061 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.070359600 RMS 0.016371849 Step number 3 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00240 0.01327 0.01361 0.02018 0.02467 Eigenvalues --- 0.03968 0.04812 0.05129 0.05278 0.05415 Eigenvalues --- 0.05503 0.05526 0.05955 0.08420 0.11662 Eigenvalues --- 0.13882 0.14642 0.14945 0.15398 0.15839 Eigenvalues --- 0.16000 0.16000 0.16502 0.18354 0.19865 Eigenvalues --- 0.21983 0.22165 0.22198 0.24736 0.25049 Eigenvalues --- 0.25510 0.27544 0.34151 0.34161 0.34392 Eigenvalues --- 0.36997 0.41326 0.51150 0.55028 0.65531 Eigenvalues --- 0.76855 0.76989 0.81619 0.92109 0.94853 Eigenvalues --- 0.95908 0.99605 1.023251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.719 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.73185 -1.73185 Cosine: 0.719 > 0.500 Length: 1.388 GDIIS step was calculated using 2 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.07616888 RMS(Int)= 0.00441930 Iteration 2 RMS(Cart)= 0.00569463 RMS(Int)= 0.00186202 Iteration 3 RMS(Cart)= 0.00002974 RMS(Int)= 0.00186194 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00186194 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.30305 -0.00704 -0.01877 -0.00348 -0.02226 2.28079 R2 2.45446 0.04775 0.06416 0.02366 0.08782 2.54228 R3 2.83377 0.02087 0.06242 0.01893 0.08135 2.91512 R4 1.77661 0.03192 0.04591 0.00995 0.05586 1.83247 R5 2.69023 -0.00303 -0.00701 -0.00896 -0.01597 2.67426 R6 2.90044 -0.00597 -0.02950 -0.00261 -0.03210 2.86833 R7 2.07528 0.00170 0.00612 -0.00039 0.00573 2.08101 R8 1.84307 -0.00242 -0.00722 0.00173 -0.00549 1.83758 R9 2.62004 0.02442 0.05055 0.01438 0.06493 2.68497 R10 2.07699 0.00114 0.00215 -0.00088 0.00127 2.07826 R11 2.07690 0.00033 0.00193 -0.00716 -0.00523 2.07167 R12 2.89396 0.05073 0.07411 0.02355 0.09766 2.99162 R13 2.77470 0.01010 0.01902 -0.01258 0.00644 2.78113 R14 2.90396 0.06930 0.09474 0.03116 0.12590 3.02986 R15 2.90533 0.07036 0.09563 0.03285 0.12849 3.03381 R16 1.77107 0.03140 0.04523 0.01117 0.05640 1.82748 R17 1.77118 0.03145 0.04528 0.01125 0.05653 1.82771 A1 2.06405 0.01153 0.01663 0.01961 0.03572 2.09977 A2 2.08384 -0.00408 0.00586 -0.00994 -0.00458 2.07926 A3 2.13500 -0.00746 -0.02301 -0.00751 -0.03103 2.10397 A4 2.04066 -0.00914 -0.10289 0.00436 -0.09853 1.94214 A5 1.89429 -0.00136 -0.01299 -0.01024 -0.02323 1.87106 A6 2.00879 0.00296 -0.00471 0.03121 0.02641 2.03520 A7 1.87149 -0.00122 -0.01953 0.00819 -0.01120 1.86030 A8 1.88766 -0.00200 -0.01308 0.00555 -0.00750 1.88015 A9 1.91039 0.00252 0.04674 -0.02029 0.02640 1.93678 A10 1.88987 -0.00076 0.00775 -0.01687 -0.00913 1.88074 A11 1.84626 0.00038 0.00648 0.00559 0.01207 1.85834 A12 1.93846 -0.00727 -0.05150 -0.00266 -0.05418 1.88428 A13 1.89149 0.00293 0.01961 0.02935 0.04780 1.93929 A14 1.89983 0.00147 0.02465 -0.01355 0.00975 1.90958 A15 1.91315 0.00117 -0.00459 -0.02088 -0.02463 1.88851 A16 1.92170 0.00223 -0.00254 -0.00187 -0.00448 1.91722 A17 1.89851 -0.00040 0.01696 0.01045 0.02589 1.92440 A18 2.22045 -0.00254 -0.02150 -0.03274 -0.05423 2.16621 A19 1.96721 0.00482 0.04579 -0.00772 0.04044 2.00766 A20 1.83474 -0.01093 -0.09218 0.02713 -0.07035 1.76439 A21 1.83215 -0.01152 -0.09600 0.02656 -0.07463 1.75752 A22 1.97365 0.00806 0.08039 -0.02090 0.05924 2.03289 A23 1.97129 0.00779 0.07779 -0.02029 0.05730 2.02859 A24 1.87345 -0.00091 -0.03304 0.00174 -0.03966 1.83379 A25 2.08788 -0.00174 -0.04230 -0.02265 -0.06496 2.02292 A26 2.08693 -0.00190 -0.04321 -0.02291 -0.06612 2.02081 D1 3.12532 -0.00044 -0.03297 0.04965 0.01701 -3.14085 D2 0.01025 -0.00009 0.01503 -0.04540 -0.03070 -0.02044 D3 -1.02064 -0.00054 0.03234 -0.00589 0.02646 -0.99418 D4 -3.13818 0.00107 0.06256 -0.02653 0.03620 -3.10198 D5 1.04148 0.00105 0.07001 -0.03082 0.03936 1.08084 D6 2.09413 -0.00066 -0.01619 0.09063 0.07422 2.16835 D7 -0.02340 0.00095 0.01403 0.06999 0.08395 0.06055 D8 -2.12693 0.00093 0.02148 0.06569 0.08712 -2.03982 D9 0.98260 -0.00159 -0.04220 -0.04932 -0.09181 0.89079 D10 -3.11020 -0.00010 -0.06519 -0.01378 -0.07886 3.09412 D11 -1.05468 -0.00075 -0.03755 -0.04211 -0.07948 -1.13417 D12 -3.00509 -0.00015 0.20256 -0.29842 -0.09556 -3.10065 D13 -0.90259 -0.00128 0.17792 -0.30697 -0.12980 -1.03238 D14 1.15955 0.00072 0.22201 -0.28546 -0.06297 1.09658 D15 1.15696 0.00112 0.23265 -0.31033 -0.07740 1.07957 D16 -3.02372 -0.00001 0.20801 -0.31887 -0.11163 -3.13535 D17 -0.96158 0.00199 0.25210 -0.29737 -0.04481 -1.00639 D18 -0.91166 -0.00035 0.18010 -0.27994 -0.09955 -1.01121 D19 1.19084 -0.00148 0.15546 -0.28849 -0.13379 1.05705 D20 -3.03020 0.00052 0.19955 -0.26698 -0.06697 -3.09717 D21 -3.12967 0.00066 0.00256 0.02655 0.02941 -3.10026 D22 1.06387 0.00085 0.01420 0.00525 0.01862 1.08249 D23 -1.02400 -0.00077 -0.00225 0.00656 0.00485 -1.01915 D24 -3.13465 0.00048 0.00554 0.00277 0.00835 -3.12630 D25 0.99134 -0.00497 -0.06050 0.01484 -0.03996 0.95138 D26 -0.98213 0.00518 0.06574 -0.00894 0.05105 -0.93108 D27 -2.86070 0.00508 0.04918 -0.06162 -0.01645 -2.87715 D28 1.26940 0.00174 0.00472 -0.05805 -0.05204 1.21735 D29 -0.91650 -0.01309 -0.12224 -0.01901 -0.13852 -1.05502 D30 2.86654 -0.00478 -0.04701 0.06073 0.01791 2.88445 D31 -1.26675 -0.00200 -0.00673 0.05714 0.04909 -1.21766 D32 0.92057 0.01298 0.12177 0.01777 0.13666 1.05723 Item Value Threshold Converged? Maximum Force 0.070360 0.000450 NO RMS Force 0.016372 0.000300 NO Maximum Displacement 0.241654 0.001800 NO RMS Displacement 0.077887 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206943 0.000000 3 O 2.214812 1.345318 0.000000 4 C 2.376803 1.542617 2.509819 0.000000 5 O 2.807333 2.381955 3.453698 1.415160 0.000000 6 C 3.702518 2.604033 2.913995 1.517856 2.369487 7 O 4.753233 3.802686 4.309939 2.377541 2.760797 8 P 6.265990 5.236725 5.507421 3.910859 4.228969 9 O 7.297446 6.379715 6.822193 4.924840 5.026196 10 O 6.510403 5.434294 5.502130 4.324459 4.425851 11 O 6.532932 5.421730 5.409450 4.346121 5.097828 12 H 3.017318 1.922749 0.969703 2.517474 3.547263 13 H 2.674699 2.135946 3.164986 1.101224 2.081056 14 H 2.405118 2.433795 3.671745 1.930998 0.972403 15 H 4.023549 2.879118 2.848052 2.171629 3.336729 16 H 3.996031 2.879216 2.921050 2.147499 2.597147 17 H 7.386498 6.278007 6.215989 5.237131 5.381119 18 H 7.408671 6.267782 6.131086 5.256832 5.977708 6 7 8 9 10 6 C 0.000000 7 O 1.420825 0.000000 8 P 2.654808 1.583098 0.000000 9 O 3.913402 2.577527 1.471712 0.000000 10 O 2.989641 2.460392 1.603332 2.615448 0.000000 11 O 2.971275 2.455040 1.605426 2.613779 2.546841 12 H 2.376370 3.790904 4.803230 6.187007 4.734851 13 H 2.129839 2.583500 4.116166 4.937969 4.886620 14 H 3.207607 3.644091 5.151296 5.873639 5.397012 15 H 1.099770 2.050494 2.925598 4.244336 3.414630 16 H 1.096283 2.068413 2.924377 4.264665 2.632092 17 H 3.841314 3.348088 2.204689 2.981888 0.967058 18 H 3.827123 3.343823 2.205368 2.978280 2.792586 11 12 13 14 15 11 O 0.000000 12 H 4.598447 0.000000 13 H 4.436187 3.231240 0.000000 14 H 5.976957 4.000051 2.337359 0.000000 15 H 2.612236 2.161163 2.481305 4.066209 0.000000 16 H 3.355857 2.287116 3.042276 3.474610 1.801756 17 H 2.792639 5.384631 5.789898 6.352182 4.105708 18 H 0.967182 5.259963 5.393017 6.880092 3.427716 16 17 18 16 H 0.000000 17 H 3.431849 0.000000 18 H 4.046358 2.694855 0.000000 Framework group C1[X(C3H7O7P)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -4.025263 -0.334369 -0.311824 2 6 0 -2.994657 0.259367 -0.106786 3 8 0 -3.018768 1.547230 0.281427 4 6 0 -1.652327 -0.469481 -0.322652 5 8 0 -1.665975 -1.623198 0.496754 6 6 0 -0.393500 0.313642 0.002862 7 8 0 0.724934 -0.504245 -0.311637 8 15 0 2.230870 -0.080778 -0.068678 9 8 0 3.232419 -1.074727 -0.486891 10 8 0 2.199361 0.289621 1.490964 11 8 0 2.270391 1.330913 -0.832194 12 1 0 -2.121853 1.893522 0.407717 13 1 0 -1.611241 -0.743521 -1.388442 14 1 0 -2.498738 -2.087423 0.305525 15 1 0 -0.329699 1.230167 -0.601625 16 1 0 -0.384666 0.561762 1.070661 17 1 0 2.956150 0.793163 1.820991 18 1 0 3.033116 1.893033 -0.637994 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2817458 0.4280643 0.3989824 183 basis functions, 360 primitive gaussians, 183 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 794.2371942270 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -986.498549057 A.U. after 13 cycles Convg = 0.7384D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.016024291 RMS 0.003168747 Step number 4 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 5.50D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00246 0.01311 0.01349 0.02060 0.02465 Eigenvalues --- 0.03967 0.04725 0.05121 0.05280 0.05454 Eigenvalues --- 0.05503 0.05538 0.05756 0.08512 0.11550 Eigenvalues --- 0.13822 0.14017 0.14735 0.15253 0.16000 Eigenvalues --- 0.16006 0.16054 0.17755 0.18539 0.19859 Eigenvalues --- 0.21541 0.21921 0.22045 0.24431 0.25050 Eigenvalues --- 0.25516 0.27668 0.34143 0.34166 0.34390 Eigenvalues --- 0.36894 0.41300 0.51145 0.51566 0.61874 Eigenvalues --- 0.76858 0.76989 0.81823 0.92114 0.94826 Eigenvalues --- 0.95794 0.99605 1.025761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.935 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.14853 -0.14853 Cosine: 0.935 > 0.500 Length: 1.069 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.972 Iteration 1 RMS(Cart)= 0.14323919 RMS(Int)= 0.02349187 Iteration 2 RMS(Cart)= 0.04600262 RMS(Int)= 0.00065216 Iteration 3 RMS(Cart)= 0.00089587 RMS(Int)= 0.00032960 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00032960 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28079 0.00023 -0.00321 -0.00059 -0.00381 2.27698 R2 2.54228 0.00652 0.01268 0.00888 0.02156 2.56384 R3 2.91512 0.00037 0.01175 0.00046 0.01221 2.92734 R4 1.83247 0.00126 0.00807 0.00113 0.00919 1.84167 R5 2.67426 -0.00012 -0.00231 -0.00086 -0.00317 2.67109 R6 2.86833 0.00223 -0.00464 0.00943 0.00479 2.87312 R7 2.08101 0.00034 0.00083 0.00085 0.00168 2.08269 R8 1.83758 0.00030 -0.00079 0.00091 0.00012 1.83769 R9 2.68497 0.00529 0.00938 0.01019 0.01957 2.70454 R10 2.07826 -0.00111 0.00018 -0.00404 -0.00385 2.07441 R11 2.07167 0.00078 -0.00075 0.00176 0.00100 2.07268 R12 2.99162 0.00754 0.01410 0.01046 0.02456 3.01618 R13 2.78113 -0.00173 0.00093 -0.00301 -0.00208 2.77905 R14 3.02986 0.01523 0.01818 0.01903 0.03721 3.06707 R15 3.03381 0.01602 0.01855 0.02005 0.03860 3.07241 R16 1.82748 0.00183 0.00814 0.00213 0.01027 1.83775 R17 1.82771 0.00184 0.00816 0.00214 0.01031 1.83802 A1 2.09977 0.00124 0.00516 0.00296 0.00662 2.10638 A2 2.07926 0.00057 -0.00066 0.00481 0.00265 2.08191 A3 2.10397 -0.00178 -0.00448 -0.00582 -0.01180 2.09218 A4 1.94214 0.00147 -0.01423 0.01058 -0.00365 1.93849 A5 1.87106 0.00195 -0.00335 0.00835 0.00504 1.87610 A6 2.03520 -0.00326 0.00381 -0.01994 -0.01613 2.01907 A7 1.86030 -0.00072 -0.00162 -0.01533 -0.01687 1.84342 A8 1.88015 0.00018 -0.00108 0.00424 0.00312 1.88327 A9 1.93678 -0.00034 0.00381 0.00553 0.00923 1.94602 A10 1.88074 0.00218 -0.00132 0.01766 0.01617 1.89691 A11 1.85834 -0.00119 0.00174 -0.00747 -0.00573 1.85260 A12 1.88428 -0.00007 -0.00782 0.00214 -0.00571 1.87857 A13 1.93929 -0.00216 0.00690 -0.01758 -0.01079 1.92850 A14 1.90958 0.00197 0.00141 0.01556 0.01684 1.92642 A15 1.88851 0.00137 -0.00356 0.00889 0.00540 1.89391 A16 1.91722 -0.00077 -0.00065 -0.00291 -0.00358 1.91365 A17 1.92440 -0.00036 0.00374 -0.00604 -0.00243 1.92197 A18 2.16621 -0.00283 -0.00783 -0.01670 -0.02453 2.14168 A19 2.00766 -0.00103 0.00584 -0.00791 -0.00190 2.00575 A20 1.76439 0.00041 -0.01016 0.00853 -0.00202 1.76237 A21 1.75752 0.00070 -0.01078 0.01025 -0.00091 1.75661 A22 2.03289 -0.00057 0.00855 -0.00728 0.00127 2.03416 A23 2.02859 -0.00081 0.00827 -0.00824 0.00004 2.02863 A24 1.83379 0.00173 -0.00573 0.00956 0.00327 1.83705 A25 2.02292 -0.00154 -0.00938 -0.01536 -0.02474 1.99818 A26 2.02081 -0.00135 -0.00955 -0.01402 -0.02357 1.99724 D1 -3.14085 -0.00134 0.00246 -0.06145 -0.05900 3.08333 D2 -0.02044 0.00077 -0.00443 0.04633 0.04190 0.02146 D3 -0.99418 0.00174 0.00382 0.12748 0.13126 -0.86292 D4 -3.10198 0.00216 0.00523 0.12869 0.13397 -2.96801 D5 1.08084 0.00197 0.00568 0.13025 0.13580 1.21664 D6 2.16835 -0.00034 0.01072 0.02097 0.03173 2.20007 D7 0.06055 0.00008 0.01212 0.02219 0.03444 0.09499 D8 -2.03982 -0.00011 0.01258 0.02374 0.03627 -2.00355 D9 0.89079 0.00061 -0.01326 -0.02230 -0.03557 0.85522 D10 3.09412 -0.00204 -0.01139 -0.03877 -0.05015 3.04397 D11 -1.13417 0.00052 -0.01148 -0.01174 -0.02321 -1.15737 D12 -3.10065 0.00118 -0.01380 0.28507 0.27134 -2.82931 D13 -1.03238 0.00156 -0.01874 0.28704 0.26828 -0.76411 D14 1.09658 0.00102 -0.00909 0.27842 0.26941 1.36599 D15 1.07957 0.00068 -0.01118 0.28421 0.27311 1.35267 D16 -3.13535 0.00106 -0.01612 0.28618 0.27004 -2.86531 D17 -1.00639 0.00052 -0.00647 0.27756 0.27117 -0.73521 D18 -1.01121 -0.00022 -0.01438 0.26557 0.25114 -0.76008 D19 1.05705 0.00016 -0.01932 0.26754 0.24807 1.30512 D20 -3.09717 -0.00038 -0.00967 0.25892 0.24920 -2.84797 D21 -3.10026 -0.00104 0.00425 -0.00108 0.00319 -3.09707 D22 1.08249 0.00081 0.00269 0.01368 0.01628 1.09877 D23 -1.01915 0.00086 0.00070 0.01732 0.01807 -1.00108 D24 -3.12630 0.00013 0.00121 0.00222 0.00342 -3.12288 D25 0.95138 0.00115 -0.00577 0.00979 0.00441 0.95579 D26 -0.93108 -0.00096 0.00737 -0.00523 0.00175 -0.92934 D27 -2.87715 -0.00309 -0.00238 -0.05416 -0.05682 -2.93397 D28 1.21735 -0.00175 -0.00751 -0.04622 -0.05365 1.16370 D29 -1.05502 -0.00174 -0.02000 -0.03779 -0.05758 -1.11260 D30 2.88445 0.00293 0.00259 0.05240 0.05530 2.93975 D31 -1.21766 0.00170 0.00709 0.04526 0.05227 -1.16540 D32 1.05723 0.00181 0.01973 0.03738 0.05689 1.11412 Item Value Threshold Converged? Maximum Force 0.016024 0.000450 NO RMS Force 0.003169 0.000300 NO Maximum Displacement 0.579864 0.001800 NO RMS Displacement 0.184894 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204927 0.000000 3 O 2.227361 1.356727 0.000000 4 C 2.382752 1.549079 2.516734 0.000000 5 O 2.765885 2.390375 3.476972 1.413482 0.000000 6 C 3.693785 2.598611 2.892801 1.520391 2.372937 7 O 4.755371 3.784913 4.252634 2.382903 2.929213 8 P 6.268106 5.219905 5.437505 3.921353 4.383888 9 O 7.316218 6.362828 6.735530 4.945353 5.269093 10 O 6.547556 5.503582 5.607910 4.327352 4.465715 11 O 6.467934 5.315018 5.174341 4.352252 5.202809 12 H 3.028836 1.934184 0.974569 2.516400 3.578995 13 H 2.718029 2.129249 3.149036 1.102113 2.086720 14 H 2.340547 2.421801 3.676114 1.925651 0.972465 15 H 3.938309 2.751327 2.604322 2.164559 3.316584 16 H 4.055222 3.007644 3.136351 2.162361 2.505095 17 H 7.438883 6.364718 6.344211 5.255900 5.419306 18 H 7.365206 6.192749 5.940464 5.278349 6.079296 6 7 8 9 10 6 C 0.000000 7 O 1.431180 0.000000 8 P 2.657924 1.596096 0.000000 9 O 3.921148 2.586182 1.470612 0.000000 10 O 2.991515 2.483589 1.623024 2.632592 0.000000 11 O 2.971306 2.479873 1.625852 2.630543 2.581907 12 H 2.344887 3.705390 4.701625 6.059669 4.848733 13 H 2.144731 2.491691 4.056089 4.844520 4.822295 14 H 3.206840 3.785727 5.294376 6.110592 5.436740 15 H 1.097731 2.061788 2.932102 4.250397 3.428653 16 H 1.096813 2.075254 2.909022 4.255930 2.606232 17 H 3.862171 3.373621 2.210972 2.965242 0.972493 18 H 3.846326 3.370905 2.213062 2.962370 2.835706 11 12 13 14 15 11 O 0.000000 12 H 4.309892 0.000000 13 H 4.466453 3.191608 0.000000 14 H 6.069890 4.013173 2.348067 0.000000 15 H 2.609888 1.842784 2.584818 4.035997 0.000000 16 H 3.335076 2.554463 3.047749 3.403743 1.798994 17 H 2.835000 5.523669 5.749656 6.391134 4.144671 18 H 0.972636 5.027231 5.435569 6.971738 3.453252 16 17 18 16 H 0.000000 17 H 3.430744 0.000000 18 H 4.047903 2.747328 0.000000 Framework group C1[X(C3H7O7P)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -4.024769 -0.246017 -0.327499 2 6 0 -2.969760 0.309105 -0.152437 3 8 0 -2.927129 1.600955 0.259889 4 6 0 -1.655469 -0.497383 -0.300299 5 8 0 -1.795059 -1.680432 0.460516 6 6 0 -0.392329 0.210339 0.163592 7 8 0 0.724437 -0.471007 -0.416819 8 15 0 2.237003 -0.059324 -0.116510 9 8 0 3.248855 -0.859074 -0.823090 10 8 0 2.260067 -0.128692 1.504867 11 8 0 2.194016 1.525632 -0.476318 12 1 0 -2.008583 1.891779 0.406443 13 1 0 -1.561921 -0.717697 -1.376108 14 1 0 -2.652176 -2.064502 0.208468 15 1 0 -0.384990 1.251291 -0.184804 16 1 0 -0.316192 0.177960 1.257281 17 1 0 3.050017 0.264222 1.913939 18 1 0 2.980795 2.023522 -0.195061 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2165096 0.4280767 0.3978470 183 basis functions, 360 primitive gaussians, 183 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 790.8248806330 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -986.500445984 A.U. after 15 cycles Convg = 0.2892D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005619208 RMS 0.001731437 Step number 5 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.00D-01 RLast= 8.49D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00317 0.01126 0.01336 0.02458 0.02566 Eigenvalues --- 0.03976 0.04232 0.04848 0.05279 0.05479 Eigenvalues --- 0.05503 0.05679 0.05773 0.08544 0.11537 Eigenvalues --- 0.13947 0.14264 0.14774 0.15163 0.16000 Eigenvalues --- 0.16005 0.16067 0.17625 0.18552 0.20649 Eigenvalues --- 0.21542 0.21942 0.22111 0.24392 0.25286 Eigenvalues --- 0.26440 0.27578 0.34102 0.34247 0.34395 Eigenvalues --- 0.36712 0.41299 0.50635 0.51194 0.62575 Eigenvalues --- 0.76927 0.76989 0.81544 0.92154 0.94347 Eigenvalues --- 0.95745 0.99606 1.025301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.806 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.79486 0.20514 Cosine: 0.982 > 0.970 Length: 1.019 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.05231477 RMS(Int)= 0.00133832 Iteration 2 RMS(Cart)= 0.00206689 RMS(Int)= 0.00010538 Iteration 3 RMS(Cart)= 0.00000341 RMS(Int)= 0.00010536 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010536 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27698 0.00182 0.00078 -0.00062 0.00016 2.27714 R2 2.56384 -0.00239 -0.00442 0.01064 0.00622 2.57006 R3 2.92734 0.00158 -0.00251 0.01057 0.00806 2.93540 R4 1.84167 -0.00471 -0.00189 0.00103 -0.00086 1.84081 R5 2.67109 -0.00007 0.00065 -0.00162 -0.00097 2.67012 R6 2.87312 0.00123 -0.00098 0.00624 0.00526 2.87838 R7 2.08269 -0.00008 -0.00034 0.00094 0.00060 2.08329 R8 1.83769 0.00069 -0.00002 0.00094 0.00092 1.83861 R9 2.70454 0.00180 -0.00401 0.01429 0.01028 2.71481 R10 2.07441 0.00015 0.00079 -0.00186 -0.00107 2.07335 R11 2.07268 -0.00148 -0.00021 -0.00238 -0.00258 2.07009 R12 3.01618 -0.00087 -0.00504 0.01379 0.00875 3.02494 R13 2.77905 -0.00045 0.00043 -0.00053 -0.00011 2.77895 R14 3.06707 0.00158 -0.00763 0.02330 0.01566 3.08273 R15 3.07241 0.00219 -0.00792 0.02453 0.01661 3.08903 R16 1.83775 -0.00250 -0.00211 0.00387 0.00176 1.83950 R17 1.83802 -0.00262 -0.00211 0.00376 0.00165 1.83966 A1 2.10638 -0.00365 -0.00136 -0.00616 -0.00804 2.09834 A2 2.08191 -0.00175 -0.00054 -0.00230 -0.00337 2.07854 A3 2.09218 0.00562 0.00242 0.01222 0.01412 2.10629 A4 1.93849 0.00158 0.00075 0.00455 0.00530 1.94378 A5 1.87610 -0.00200 -0.00103 -0.00027 -0.00135 1.87475 A6 2.01907 0.00422 0.00331 0.01002 0.01332 2.03239 A7 1.84342 0.00031 0.00346 -0.00260 0.00087 1.84430 A8 1.88327 -0.00032 -0.00064 0.00074 0.00008 1.88335 A9 1.94602 0.00021 -0.00189 -0.00303 -0.00492 1.94110 A10 1.89691 -0.00240 -0.00332 -0.00511 -0.00841 1.88850 A11 1.85260 0.00017 0.00118 -0.00291 -0.00174 1.85087 A12 1.87857 0.00080 0.00117 -0.00161 -0.00043 1.87814 A13 1.92850 0.00254 0.00221 0.00838 0.01059 1.93909 A14 1.92642 -0.00177 -0.00345 0.00221 -0.00126 1.92516 A15 1.89391 -0.00208 -0.00111 -0.00826 -0.00935 1.88456 A16 1.91365 0.00055 0.00073 -0.00011 0.00062 1.91427 A17 1.92197 -0.00004 0.00050 -0.00085 -0.00038 1.92159 A18 2.14168 -0.00073 0.00503 -0.01520 -0.01016 2.13152 A19 2.00575 0.00025 0.00039 0.00024 0.00063 2.00639 A20 1.76237 0.00038 0.00042 -0.00197 -0.00155 1.76082 A21 1.75661 -0.00029 0.00019 -0.00412 -0.00393 1.75268 A22 2.03416 -0.00047 -0.00026 0.00082 0.00055 2.03471 A23 2.02863 -0.00038 -0.00001 -0.00014 -0.00015 2.02848 A24 1.83705 0.00064 -0.00067 0.00457 0.00390 1.84095 A25 1.99818 -0.00093 0.00508 -0.01822 -0.01314 1.98504 A26 1.99724 -0.00113 0.00483 -0.01851 -0.01367 1.98357 D1 3.08333 0.00204 0.01210 0.03107 0.04311 3.12644 D2 0.02146 -0.00114 -0.00860 -0.02382 -0.03235 -0.01089 D3 -0.86292 -0.00051 -0.02693 0.05811 0.03116 -0.83176 D4 -2.96801 -0.00135 -0.02748 0.05083 0.02332 -2.94469 D5 1.21664 -0.00109 -0.02786 0.05311 0.02524 1.24188 D6 2.20007 0.00254 -0.00651 0.11203 0.10555 2.30562 D7 0.09499 0.00170 -0.00706 0.10476 0.09770 0.19269 D8 -2.00355 0.00196 -0.00744 0.10704 0.09963 -1.90392 D9 0.85522 -0.00183 0.00730 -0.04838 -0.04107 0.81415 D10 3.04397 0.00187 0.01029 -0.03589 -0.02560 3.01837 D11 -1.15737 -0.00114 0.00476 -0.04347 -0.03871 -1.19609 D12 -2.82931 -0.00082 -0.05566 -0.02370 -0.07935 -2.90866 D13 -0.76411 -0.00142 -0.05504 -0.02990 -0.08494 -0.84905 D14 1.36599 -0.00096 -0.05527 -0.02386 -0.07911 1.28687 D15 1.35267 -0.00077 -0.05603 -0.03048 -0.08651 1.26617 D16 -2.86531 -0.00137 -0.05540 -0.03668 -0.09210 -2.95741 D17 -0.73521 -0.00091 -0.05563 -0.03064 -0.08627 -0.82149 D18 -0.76008 0.00054 -0.05152 -0.02430 -0.07582 -0.83589 D19 1.30512 -0.00005 -0.05089 -0.03051 -0.08141 1.22371 D20 -2.84797 0.00041 -0.05112 -0.02446 -0.07558 -2.92355 D21 -3.09707 0.00138 -0.00066 0.01299 0.01233 -3.08474 D22 1.09877 -0.00095 -0.00334 0.00849 0.00516 1.10393 D23 -1.00108 0.00004 -0.00371 0.01463 0.01091 -0.99017 D24 -3.12288 0.00029 -0.00070 0.00519 0.00448 -3.11839 D25 0.95579 0.00045 -0.00090 0.00544 0.00454 0.96033 D26 -0.92934 -0.00025 -0.00036 0.00224 0.00188 -0.92746 D27 -2.93397 -0.00194 0.01166 -0.06008 -0.04842 -2.98240 D28 1.16370 -0.00226 0.01101 -0.05940 -0.04839 1.11531 D29 -1.11260 -0.00194 0.01181 -0.06391 -0.05210 -1.16470 D30 2.93975 0.00220 -0.01134 0.05995 0.04861 2.98835 D31 -1.16540 0.00209 -0.01072 0.05717 0.04645 -1.11895 D32 1.11412 0.00171 -0.01167 0.06221 0.05054 1.16466 Item Value Threshold Converged? Maximum Force 0.005619 0.000450 NO RMS Force 0.001731 0.000300 NO Maximum Displacement 0.201545 0.001800 NO RMS Displacement 0.052755 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205013 0.000000 3 O 2.225249 1.360016 0.000000 4 C 2.384345 1.553345 2.533474 0.000000 5 O 2.752899 2.392314 3.525652 1.412967 0.000000 6 C 3.704617 2.615432 2.942191 1.523175 2.374888 7 O 4.769938 3.812561 4.313155 2.389127 2.881184 8 P 6.283530 5.247535 5.504349 3.928161 4.341278 9 O 7.339540 6.399332 6.806106 4.958711 5.213317 10 O 6.521291 5.493233 5.649886 4.324845 4.436474 11 O 6.507472 5.359206 5.252047 4.355608 5.176839 12 H 3.030773 1.940119 0.974114 2.544027 3.653227 13 H 2.729902 2.133847 3.127961 1.102429 2.083092 14 H 2.305259 2.403572 3.691844 1.924355 0.972951 15 H 3.995301 2.813011 2.699079 2.174207 3.331121 16 H 4.033023 2.987284 3.159642 2.162872 2.539017 17 H 7.429384 6.373285 6.413600 5.263987 5.397627 18 H 7.416672 6.249707 6.039512 5.291369 6.065503 6 7 8 9 10 6 C 0.000000 7 O 1.436618 0.000000 8 P 2.659337 1.600727 0.000000 9 O 3.925866 2.590625 1.470555 0.000000 10 O 2.992662 2.491981 1.631311 2.640176 0.000000 11 O 2.965783 2.486157 1.634643 2.637981 2.599340 12 H 2.415762 3.787310 4.790613 6.148824 4.930111 13 H 2.141153 2.519666 4.085631 4.893038 4.846733 14 H 3.207583 3.756801 5.267081 6.077473 5.408761 15 H 1.097168 2.059274 2.924351 4.242019 3.429668 16 H 1.095447 2.079377 2.902763 4.254818 2.597139 17 H 3.877052 3.382123 2.210662 2.946347 0.973423 18 H 3.854962 3.377346 2.212807 2.943406 2.865895 11 12 13 14 15 11 O 0.000000 12 H 4.392209 0.000000 13 H 4.466937 3.167660 0.000000 14 H 6.054276 4.052461 2.357355 0.000000 15 H 2.591234 1.943708 2.556257 4.050368 0.000000 16 H 3.319369 2.613704 3.050446 3.420163 1.797171 17 H 2.866219 5.632840 5.778120 6.368927 4.165802 18 H 0.973507 5.132373 5.439020 6.965856 3.453526 16 17 18 16 H 0.000000 17 H 3.438732 0.000000 18 H 4.052512 2.795574 0.000000 Framework group C1[X(C3H7O7P)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -4.031980 -0.299221 -0.253949 2 6 0 -2.990632 0.290196 -0.111695 3 8 0 -2.990150 1.606660 0.229723 4 6 0 -1.655034 -0.475624 -0.318043 5 8 0 -1.747316 -1.688201 0.401412 6 6 0 -0.386874 0.239374 0.129852 7 8 0 0.731816 -0.473038 -0.422299 8 15 0 2.245201 -0.059968 -0.103916 9 8 0 3.266080 -0.877387 -0.776346 10 8 0 2.238170 -0.097178 1.526956 11 8 0 2.209703 1.524488 -0.504290 12 1 0 -2.082900 1.948744 0.323397 13 1 0 -1.581844 -0.659746 -1.402520 14 1 0 -2.616572 -2.065918 0.181507 15 1 0 -0.356466 1.266994 -0.253358 16 1 0 -0.318590 0.243140 1.223163 17 1 0 3.046512 0.265035 1.930612 18 1 0 3.016493 2.008601 -0.254409 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2168713 0.4255179 0.3947220 183 basis functions, 360 primitive gaussians, 183 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 788.9170074640 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -986.501998959 A.U. after 12 cycles Convg = 0.9315D-08 -V/T = 2.0071 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005809203 RMS 0.001444489 Step number 6 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.42D+00 RLast= 3.43D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00272 0.00625 0.01336 0.02450 0.02711 Eigenvalues --- 0.03489 0.03980 0.04749 0.05279 0.05477 Eigenvalues --- 0.05503 0.05607 0.05824 0.08547 0.11681 Eigenvalues --- 0.13959 0.14159 0.14817 0.15284 0.15998 Eigenvalues --- 0.16005 0.16087 0.17564 0.18704 0.21237 Eigenvalues --- 0.21544 0.21959 0.22161 0.24541 0.25264 Eigenvalues --- 0.27258 0.29953 0.34169 0.34232 0.34401 Eigenvalues --- 0.40288 0.41398 0.51141 0.54261 0.64073 Eigenvalues --- 0.76918 0.76989 0.81052 0.92038 0.93760 Eigenvalues --- 0.95882 0.99607 1.024671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.895 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.71616 -0.71616 Cosine: 0.895 > 0.500 Length: 1.118 GDIIS step was calculated using 2 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.10635135 RMS(Int)= 0.01037770 Iteration 2 RMS(Cart)= 0.01590886 RMS(Int)= 0.00030629 Iteration 3 RMS(Cart)= 0.00025402 RMS(Int)= 0.00024996 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00024996 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27714 0.00122 0.00012 0.00195 0.00207 2.27921 R2 2.57006 -0.00581 0.00445 -0.00308 0.00137 2.57143 R3 2.93540 -0.00288 0.00577 -0.00616 -0.00039 2.93501 R4 1.84081 -0.00334 -0.00062 -0.00430 -0.00491 1.83590 R5 2.67012 -0.00069 -0.00070 -0.00367 -0.00437 2.66575 R6 2.87838 -0.00167 0.00377 -0.00774 -0.00398 2.87441 R7 2.08329 0.00016 0.00043 0.00168 0.00211 2.08540 R8 1.83861 0.00046 0.00066 0.00166 0.00232 1.84093 R9 2.71481 -0.00087 0.00736 0.00669 0.01405 2.72886 R10 2.07335 0.00041 -0.00076 0.00103 0.00027 2.07362 R11 2.07009 -0.00063 -0.00185 -0.00330 -0.00515 2.06494 R12 3.02494 -0.00428 0.00627 0.00122 0.00748 3.03242 R13 2.77895 -0.00028 -0.00008 0.00005 -0.00003 2.77892 R14 3.08273 -0.00373 0.01122 0.00823 0.01945 3.10218 R15 3.08903 -0.00303 0.01190 0.01004 0.02194 3.11097 R16 1.83950 -0.00293 0.00126 -0.00228 -0.00102 1.83848 R17 1.83966 -0.00299 0.00118 -0.00245 -0.00127 1.83839 A1 2.09834 0.00038 -0.00576 0.00406 -0.00295 2.09540 A2 2.07854 0.00007 -0.00241 -0.00173 -0.00539 2.07315 A3 2.10629 -0.00045 0.01011 -0.00227 0.00660 2.11289 A4 1.94378 -0.00028 0.00379 -0.00251 0.00128 1.94507 A5 1.87475 0.00050 -0.00097 0.00818 0.00716 1.88192 A6 2.03239 -0.00078 0.00954 -0.00621 0.00330 2.03569 A7 1.84430 0.00040 0.00062 0.00078 0.00143 1.84573 A8 1.88335 0.00025 0.00005 0.00228 0.00226 1.88561 A9 1.94110 -0.00025 -0.00352 -0.00032 -0.00388 1.93722 A10 1.88850 -0.00013 -0.00602 -0.00467 -0.01070 1.87780 A11 1.85087 -0.00013 -0.00124 -0.00401 -0.00525 1.84562 A12 1.87814 -0.00067 -0.00031 -0.00807 -0.00837 1.86977 A13 1.93909 0.00059 0.00758 0.00633 0.01392 1.95301 A14 1.92516 -0.00063 -0.00090 -0.00517 -0.00608 1.91908 A15 1.88456 -0.00003 -0.00670 -0.00135 -0.00800 1.87656 A16 1.91427 0.00068 0.00044 0.00710 0.00752 1.92179 A17 1.92159 0.00007 -0.00028 0.00115 0.00086 1.92245 A18 2.13152 0.00011 -0.00728 -0.00615 -0.01342 2.11809 A19 2.00639 0.00081 0.00045 0.00985 0.01030 2.01669 A20 1.76082 0.00045 -0.00111 0.00005 -0.00106 1.75976 A21 1.75268 0.00031 -0.00282 -0.00203 -0.00484 1.74784 A22 2.03471 -0.00057 0.00040 -0.00284 -0.00245 2.03226 A23 2.02848 -0.00053 -0.00011 -0.00351 -0.00362 2.02486 A24 1.84095 -0.00028 0.00279 -0.00136 0.00143 1.84238 A25 1.98504 -0.00058 -0.00941 -0.01384 -0.02325 1.96179 A26 1.98357 -0.00067 -0.00979 -0.01478 -0.02457 1.95900 D1 3.12644 0.00023 0.03087 0.01202 0.04286 -3.11389 D2 -0.01089 0.00001 -0.02317 -0.00266 -0.02578 -0.03668 D3 -0.83176 0.00085 0.02232 0.15665 0.17898 -0.65277 D4 -2.94469 0.00067 0.01670 0.15152 0.16822 -2.77647 D5 1.24188 0.00102 0.01808 0.16070 0.17878 1.42066 D6 2.30562 0.00106 0.07559 0.17118 0.24677 2.55240 D7 0.19269 0.00088 0.06997 0.16605 0.23601 0.42870 D8 -1.90392 0.00123 0.07135 0.17523 0.24657 -1.65736 D9 0.81415 0.00002 -0.02941 -0.06660 -0.09602 0.71813 D10 3.01837 -0.00046 -0.01834 -0.06760 -0.08594 2.93243 D11 -1.19609 -0.00062 -0.02773 -0.07207 -0.09979 -1.29588 D12 -2.90866 0.00001 -0.05682 -0.06889 -0.12567 -3.03432 D13 -0.84905 -0.00009 -0.06083 -0.07183 -0.13266 -0.98171 D14 1.28687 -0.00004 -0.05666 -0.06963 -0.12627 1.16060 D15 1.26617 -0.00030 -0.06195 -0.07713 -0.13906 1.12711 D16 -2.95741 -0.00040 -0.06596 -0.08008 -0.14606 -3.10347 D17 -0.82149 -0.00035 -0.06179 -0.07788 -0.13967 -0.96116 D18 -0.83589 -0.00007 -0.05430 -0.07540 -0.12969 -0.96558 D19 1.22371 -0.00018 -0.05830 -0.07834 -0.13668 1.08703 D20 -2.92355 -0.00012 -0.05413 -0.07614 -0.13029 -3.05384 D21 -3.08474 0.00051 0.00883 0.01974 0.02860 -3.05614 D22 1.10393 0.00019 0.00369 0.01746 0.02113 1.12506 D23 -0.99017 -0.00026 0.00781 0.01275 0.02055 -0.96961 D24 -3.11839 0.00015 0.00321 0.00690 0.01013 -3.10826 D25 0.96033 0.00006 0.00325 0.00469 0.00793 0.96826 D26 -0.92746 0.00015 0.00135 0.00664 0.00797 -0.91948 D27 -2.98240 -0.00178 -0.03468 -0.08879 -0.12347 -3.10587 D28 1.11531 -0.00281 -0.03465 -0.09961 -0.13426 0.98106 D29 -1.16470 -0.00137 -0.03731 -0.09132 -0.12864 -1.29334 D30 2.98835 0.00179 0.03481 0.08751 0.12231 3.11067 D31 -1.11895 0.00272 0.03326 0.09636 0.12963 -0.98932 D32 1.16466 0.00127 0.03620 0.08849 0.12469 1.28935 Item Value Threshold Converged? Maximum Force 0.005809 0.000450 NO RMS Force 0.001444 0.000300 NO Maximum Displacement 0.574611 0.001800 NO RMS Displacement 0.114189 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206107 0.000000 3 O 2.224939 1.360741 0.000000 4 C 2.381351 1.553141 2.538625 0.000000 5 O 2.692261 2.396580 3.603499 1.410655 0.000000 6 C 3.685091 2.616145 2.991857 1.521071 2.373269 7 O 4.759682 3.824319 4.367743 2.385971 2.791770 8 P 6.260746 5.255162 5.574317 3.923900 4.255999 9 O 7.343175 6.426161 6.879053 4.970865 5.114798 10 O 6.398122 5.441626 5.708598 4.306556 4.376872 11 O 6.546118 5.400000 5.334394 4.353361 5.120495 12 H 3.029381 1.939606 0.971514 2.553377 3.771075 13 H 2.798453 2.135571 3.037721 1.103544 2.079240 14 H 2.200449 2.366842 3.703966 1.919591 0.974177 15 H 4.064052 2.879700 2.795274 2.182384 3.341914 16 H 3.920376 2.924860 3.193601 2.154575 2.590187 17 H 7.335143 6.360884 6.536581 5.265661 5.339638 18 H 7.478217 6.320740 6.174863 5.307626 6.028826 6 7 8 9 10 6 C 0.000000 7 O 1.444051 0.000000 8 P 2.659325 1.604687 0.000000 9 O 3.936153 2.602474 1.470541 0.000000 10 O 2.994388 2.501909 1.641603 2.647092 0.000000 11 O 2.953900 2.493125 1.646254 2.645059 2.618191 12 H 2.505483 3.870250 4.903710 6.249054 5.091451 13 H 2.132138 2.560680 4.126019 4.970935 4.876107 14 H 3.198342 3.704920 5.209821 6.025087 5.341184 15 H 1.097311 2.059941 2.923246 4.240661 3.445601 16 H 1.092722 2.089118 2.896209 4.260908 2.590513 17 H 3.909030 3.388275 2.204242 2.887754 0.972883 18 H 3.873662 3.380239 2.206584 2.884969 2.923541 11 12 13 14 15 11 O 0.000000 12 H 4.481548 0.000000 13 H 4.469716 3.026633 0.000000 14 H 6.018807 4.098563 2.388031 0.000000 15 H 2.574108 2.035695 2.504364 4.057677 0.000000 16 H 3.290114 2.751021 3.045639 3.424625 1.795598 17 H 2.926563 5.867233 5.816861 6.300587 4.231737 18 H 0.972836 5.285064 5.441987 6.945382 3.474893 16 17 18 16 H 0.000000 17 H 3.469987 0.000000 18 H 4.074097 2.906387 0.000000 Framework group C1[X(C3H7O7P)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -4.007632 -0.394598 -0.029093 2 6 0 -3.000847 0.269329 -0.045763 3 8 0 -3.068252 1.614526 0.147935 4 6 0 -1.651708 -0.426274 -0.374707 5 8 0 -1.669289 -1.705563 0.219480 6 6 0 -0.387814 0.287154 0.080539 7 8 0 0.732875 -0.451532 -0.452081 8 15 0 2.243914 -0.059278 -0.080706 9 8 0 3.286764 -0.868834 -0.728452 10 8 0 2.184264 -0.120107 1.558685 11 8 0 2.230425 1.541675 -0.464005 12 1 0 -2.190836 2.026848 0.084930 13 1 0 -1.614070 -0.501871 -1.475016 14 1 0 -2.566389 -2.054444 0.069426 15 1 0 -0.328840 1.308491 -0.316303 16 1 0 -0.341853 0.304259 1.172159 17 1 0 3.030542 0.127265 1.969928 18 1 0 3.081701 1.972838 -0.274695 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2210527 0.4261625 0.3936538 183 basis functions, 360 primitive gaussians, 183 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 788.2984701501 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -986.504333065 A.U. after 13 cycles Convg = 0.7697D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010104480 RMS 0.002558594 Step number 7 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.57D+00 RLast= 7.50D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00166 0.00398 0.01366 0.02449 0.02745 Eigenvalues --- 0.03324 0.03980 0.04716 0.05279 0.05503 Eigenvalues --- 0.05516 0.05599 0.05914 0.08567 0.11680 Eigenvalues --- 0.13922 0.14240 0.14771 0.15427 0.15998 Eigenvalues --- 0.16005 0.16129 0.17562 0.18811 0.21376 Eigenvalues --- 0.21604 0.22001 0.22238 0.24466 0.25460 Eigenvalues --- 0.28180 0.30664 0.34167 0.34308 0.34499 Eigenvalues --- 0.40547 0.41761 0.51129 0.57299 0.63652 Eigenvalues --- 0.76988 0.77100 0.85322 0.91984 0.94206 Eigenvalues --- 0.96229 0.99610 1.024671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.932 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.06264 -1.06264 Cosine: 0.932 > 0.500 Length: 1.073 GDIIS step was calculated using 2 of the last 7 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.566 Iteration 1 RMS(Cart)= 0.11547217 RMS(Int)= 0.03731952 Iteration 2 RMS(Cart)= 0.06338971 RMS(Int)= 0.00243557 Iteration 3 RMS(Cart)= 0.00361521 RMS(Int)= 0.00043041 Iteration 4 RMS(Cart)= 0.00001046 RMS(Int)= 0.00043036 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043036 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27921 0.00000 0.00124 0.00210 0.00334 2.28255 R2 2.57143 -0.00779 0.00082 -0.00537 -0.00455 2.56688 R3 2.93501 -0.00440 -0.00023 -0.00359 -0.00382 2.93119 R4 1.83590 -0.00008 -0.00295 -0.00324 -0.00620 1.82970 R5 2.66575 -0.00254 -0.00263 -0.00858 -0.01120 2.65455 R6 2.87441 -0.00013 -0.00239 0.00514 0.00275 2.87716 R7 2.08540 0.00083 0.00127 0.00370 0.00497 2.09037 R8 1.84093 0.00001 0.00139 0.00164 0.00303 1.84396 R9 2.72886 -0.00438 0.00844 0.00398 0.01242 2.74128 R10 2.07362 0.00002 0.00016 -0.00026 -0.00010 2.07352 R11 2.06494 0.00101 -0.00310 -0.00114 -0.00424 2.06070 R12 3.03242 -0.00732 0.00450 -0.00137 0.00313 3.03555 R13 2.77892 0.00018 -0.00002 0.00039 0.00038 2.77930 R14 3.10218 -0.01010 0.01169 0.00458 0.01628 3.11846 R15 3.11097 -0.00945 0.01319 0.00677 0.01996 3.13093 R16 1.83848 -0.00179 -0.00061 -0.00182 -0.00244 1.83605 R17 1.83839 -0.00172 -0.00076 -0.00191 -0.00267 1.83572 A1 2.09540 0.00221 -0.00177 -0.00227 -0.00619 2.08921 A2 2.07315 0.00339 -0.00324 0.00460 -0.00079 2.07236 A3 2.11289 -0.00554 0.00396 -0.00615 -0.00432 2.10857 A4 1.94507 -0.00141 0.00077 -0.00044 0.00033 1.94540 A5 1.88192 0.00200 0.00431 0.00481 0.00910 1.89101 A6 2.03569 -0.00432 0.00199 -0.00635 -0.00441 2.03129 A7 1.84573 0.00011 0.00086 -0.00077 0.00006 1.84578 A8 1.88561 0.00067 0.00136 0.00186 0.00320 1.88881 A9 1.93722 -0.00041 -0.00233 0.00139 -0.00095 1.93627 A10 1.87780 0.00196 -0.00643 -0.00082 -0.00727 1.87053 A11 1.84562 -0.00031 -0.00316 -0.00447 -0.00763 1.83799 A12 1.86977 0.00017 -0.00503 0.00072 -0.00430 1.86548 A13 1.95301 -0.00141 0.00837 0.00696 0.01531 1.96832 A14 1.91908 0.00113 -0.00366 0.00245 -0.00122 1.91785 A15 1.87656 0.00074 -0.00481 -0.00920 -0.01394 1.86262 A16 1.92179 -0.00061 0.00452 0.00067 0.00518 1.92697 A17 1.92245 -0.00004 0.00052 -0.00181 -0.00132 1.92113 A18 2.11809 0.00099 -0.00807 -0.00495 -0.01302 2.10507 A19 2.01669 0.00084 0.00619 0.01004 0.01625 2.03294 A20 1.75976 0.00042 -0.00064 0.00030 -0.00034 1.75942 A21 1.74784 0.00108 -0.00291 -0.00002 -0.00292 1.74491 A22 2.03226 -0.00068 -0.00148 -0.00474 -0.00625 2.02601 A23 2.02486 -0.00074 -0.00218 -0.00536 -0.00755 2.01731 A24 1.84238 -0.00062 0.00086 0.00074 0.00158 1.84396 A25 1.96179 0.00013 -0.01398 -0.01285 -0.02683 1.93496 A26 1.95900 0.00018 -0.01477 -0.01374 -0.02851 1.93049 D1 -3.11389 -0.00079 0.02576 0.04184 0.06742 -3.04647 D2 -0.03668 0.00052 -0.01550 -0.02792 -0.04324 -0.07992 D3 -0.65277 0.00131 0.10760 0.15658 0.26422 -0.38855 D4 -2.77647 0.00183 0.10112 0.15471 0.25588 -2.52060 D5 1.42066 0.00188 0.10747 0.16019 0.26771 1.68837 D6 2.55240 0.00005 0.14835 0.22572 0.37402 2.92642 D7 0.42870 0.00057 0.14188 0.22385 0.36568 0.79437 D8 -1.65736 0.00062 0.14822 0.22933 0.37751 -1.27984 D9 0.71813 0.00077 -0.05772 -0.12482 -0.18257 0.53556 D10 2.93243 -0.00283 -0.05166 -0.12834 -0.17997 2.75245 D11 -1.29588 -0.00028 -0.05999 -0.12742 -0.18740 -1.48328 D12 -3.03432 0.00080 -0.07555 0.01986 -0.05566 -3.08999 D13 -0.98171 0.00101 -0.07975 0.01303 -0.06677 -1.04848 D14 1.16060 0.00079 -0.07591 0.01726 -0.05866 1.10194 D15 1.12711 0.00063 -0.08360 0.01646 -0.06711 1.06000 D16 -3.10347 0.00085 -0.08780 0.00962 -0.07821 3.10150 D17 -0.96116 0.00062 -0.08396 0.01385 -0.07010 -1.03126 D18 -0.96558 -0.00034 -0.07796 0.01424 -0.06369 -1.02927 D19 1.08703 -0.00013 -0.08217 0.00740 -0.07479 1.01224 D20 -3.05384 -0.00035 -0.07833 0.01163 -0.06668 -3.12052 D21 -3.05614 -0.00064 0.01719 0.02041 0.03764 -3.01849 D22 1.12506 0.00053 0.01270 0.01678 0.02945 1.15451 D23 -0.96961 0.00048 0.01236 0.02416 0.03651 -0.93311 D24 -3.10826 -0.00007 0.00609 0.00748 0.01360 -3.09466 D25 0.96826 -0.00002 0.00477 0.00728 0.01203 0.98030 D26 -0.91948 0.00025 0.00479 0.00643 0.01122 -0.90826 D27 -3.10587 -0.00189 -0.07423 -0.11398 -0.18821 2.98910 D28 0.98106 -0.00286 -0.08071 -0.12409 -0.20478 0.77628 D29 -1.29334 -0.00076 -0.07733 -0.11370 -0.19104 -1.48438 D30 3.11067 0.00148 0.07353 0.11039 0.18392 -2.98860 D31 -0.98932 0.00289 0.07793 0.11988 0.19779 -0.79153 D32 1.28935 0.00083 0.07496 0.10989 0.18486 1.47421 Item Value Threshold Converged? Maximum Force 0.010104 0.000450 NO RMS Force 0.002559 0.000300 NO Maximum Displacement 0.709176 0.001800 NO RMS Displacement 0.168616 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207873 0.000000 3 O 2.220352 1.358335 0.000000 4 C 2.380444 1.551117 2.531700 0.000000 5 O 2.628943 2.398111 3.661824 1.404725 0.000000 6 C 3.635808 2.612088 3.088380 1.522526 2.372515 7 O 4.730398 3.826689 4.429244 2.388579 2.752317 8 P 6.196450 5.248469 5.677379 3.921734 4.208979 9 O 7.321934 6.442156 6.962121 4.991593 5.084327 10 O 6.222377 5.397591 5.883627 4.286103 4.322012 11 O 6.525813 5.408638 5.431199 4.356934 5.088913 12 H 3.022617 1.935203 0.968234 2.545436 3.860995 13 H 2.904363 2.135739 2.875817 1.106175 2.075464 14 H 2.072030 2.301135 3.657109 1.910289 0.975780 15 H 4.088543 2.916060 2.898898 2.194437 3.346205 16 H 3.777599 2.892258 3.372656 2.153289 2.620567 17 H 7.173715 6.352876 6.791847 5.256591 5.258356 18 H 7.481923 6.362895 6.334046 5.323662 6.007741 6 7 8 9 10 6 C 0.000000 7 O 1.450625 0.000000 8 P 2.656654 1.606344 0.000000 9 O 3.947136 2.617279 1.470740 0.000000 10 O 2.996459 2.509512 1.650216 2.649601 0.000000 11 O 2.939857 2.499499 1.656816 2.648132 2.635041 12 H 2.684853 3.976377 5.091235 6.381629 5.437146 13 H 2.129854 2.585804 4.154844 5.032211 4.887313 14 H 3.173125 3.698938 5.180315 6.043771 5.245833 15 H 1.097259 2.055273 2.918758 4.235248 3.467063 16 H 1.090478 2.096811 2.879201 4.260985 2.577826 17 H 3.943416 3.379937 2.193017 2.800461 0.971593 18 H 3.891380 3.370142 2.195841 2.797911 3.007640 11 12 13 14 15 11 O 0.000000 12 H 4.643413 0.000000 13 H 4.493412 2.768667 0.000000 14 H 5.996528 4.078992 2.453005 0.000000 15 H 2.556095 2.192454 2.485547 4.047387 0.000000 16 H 3.243353 3.100675 3.043712 3.373627 1.792891 17 H 3.014777 6.311819 5.832833 6.177497 4.317936 18 H 0.971421 5.518735 5.449644 6.930844 3.493743 16 17 18 16 H 0.000000 17 H 3.500887 0.000000 18 H 4.094858 3.082901 0.000000 Framework group C1[X(C3H7O7P)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.928844 -0.489429 0.241204 2 6 0 -2.995519 0.251015 0.042198 3 8 0 -3.191538 1.595128 0.038806 4 6 0 -1.649028 -0.356744 -0.430620 5 8 0 -1.620399 -1.711070 -0.058820 6 6 0 -0.384608 0.308275 0.095761 7 8 0 0.737674 -0.370163 -0.524336 8 15 0 2.243527 -0.042112 -0.071420 9 8 0 3.314175 -0.737280 -0.801851 10 8 0 2.153163 -0.347636 1.547748 11 8 0 2.233660 1.608346 -0.216082 12 1 0 -2.386759 2.069880 -0.215001 13 1 0 -1.640834 -0.248741 -1.531478 14 1 0 -2.551098 -2.003535 -0.079118 15 1 0 -0.310720 1.365448 -0.188670 16 1 0 -0.337069 0.208369 1.180611 17 1 0 3.035451 -0.324729 1.953996 18 1 0 3.129940 1.966560 -0.106428 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2144753 0.4255896 0.3930205 183 basis functions, 360 primitive gaussians, 183 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 787.6749185554 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -986.506586455 A.U. after 14 cycles Convg = 0.8028D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.015628220 RMS 0.003857502 Step number 8 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.70D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00227 0.00399 0.01417 0.02451 0.03057 Eigenvalues --- 0.03309 0.04022 0.04751 0.05280 0.05503 Eigenvalues --- 0.05510 0.05580 0.05977 0.08513 0.11721 Eigenvalues --- 0.13955 0.14250 0.14670 0.15390 0.16001 Eigenvalues --- 0.16084 0.16134 0.17573 0.18833 0.21363 Eigenvalues --- 0.21668 0.22022 0.22207 0.24408 0.25409 Eigenvalues --- 0.28248 0.31360 0.34162 0.34359 0.34530 Eigenvalues --- 0.40615 0.41635 0.51112 0.55617 0.61294 Eigenvalues --- 0.76988 0.77112 0.85837 0.92089 0.95174 Eigenvalues --- 0.96284 0.99599 1.025581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.487 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.13711 -0.13711 Cosine: 0.983 > 0.970 Length: 1.017 GDIIS step was calculated using 2 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.09599633 RMS(Int)= 0.00603417 Iteration 2 RMS(Cart)= 0.00713880 RMS(Int)= 0.00008816 Iteration 3 RMS(Cart)= 0.00003644 RMS(Int)= 0.00008430 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008430 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28255 -0.00061 0.00046 0.00360 0.00406 2.28661 R2 2.56688 -0.00746 -0.00062 -0.01230 -0.01292 2.55396 R3 2.93119 -0.00478 -0.00052 -0.00722 -0.00774 2.92344 R4 1.82970 0.00412 -0.00085 -0.00290 -0.00375 1.82595 R5 2.65455 -0.00218 -0.00154 -0.00658 -0.00812 2.64643 R6 2.87716 0.00023 0.00038 0.00532 0.00570 2.88285 R7 2.09037 0.00052 0.00068 0.00199 0.00267 2.09304 R8 1.84396 -0.00013 0.00042 0.00210 0.00251 1.84647 R9 2.74128 -0.00632 0.00170 -0.00306 -0.00136 2.73992 R10 2.07352 -0.00039 -0.00001 -0.00019 -0.00020 2.07332 R11 2.06070 0.00213 -0.00058 -0.00010 -0.00068 2.06003 R12 3.03555 -0.00862 0.00043 -0.01016 -0.00973 3.02582 R13 2.77930 0.00075 0.00005 0.00096 0.00101 2.78031 R14 3.11846 -0.01563 0.00223 -0.01063 -0.00840 3.11006 R15 3.13093 -0.01522 0.00274 -0.00872 -0.00599 3.12494 R16 1.83605 -0.00002 -0.00033 -0.00388 -0.00422 1.83183 R17 1.83572 0.00023 -0.00037 -0.00381 -0.00418 1.83154 A1 2.08921 0.00424 -0.00085 0.00328 0.00205 2.09126 A2 2.07236 0.00707 -0.00011 0.01811 0.01764 2.09000 A3 2.10857 -0.01065 -0.00059 -0.01452 -0.01549 2.09309 A4 1.94540 -0.00227 0.00005 -0.00061 -0.00057 1.94483 A5 1.89101 0.00362 0.00125 0.01163 0.01292 1.90394 A6 2.03129 -0.00760 -0.00060 -0.01344 -0.01414 2.01715 A7 1.84578 -0.00004 0.00001 -0.00259 -0.00277 1.84301 A8 1.88881 0.00143 0.00044 0.00730 0.00781 1.89662 A9 1.93627 -0.00050 -0.00013 0.00554 0.00543 1.94170 A10 1.87053 0.00308 -0.00100 -0.00832 -0.00943 1.86110 A11 1.83799 0.00118 -0.00105 0.00765 0.00661 1.84460 A12 1.86548 -0.00012 -0.00059 0.00184 0.00124 1.86672 A13 1.96832 -0.00304 0.00210 0.00540 0.00750 1.97581 A14 1.91785 0.00192 -0.00017 -0.00519 -0.00536 1.91249 A15 1.86262 0.00236 -0.00191 0.00199 0.00006 1.86268 A16 1.92697 -0.00111 0.00071 -0.00054 0.00017 1.92713 A17 1.92113 -0.00004 -0.00018 -0.00316 -0.00333 1.91780 A18 2.10507 0.00212 -0.00179 0.00493 0.00314 2.10821 A19 2.03294 0.00014 0.00223 0.00748 0.00973 2.04267 A20 1.75942 0.00111 -0.00005 0.00683 0.00678 1.76620 A21 1.74491 0.00181 -0.00040 0.00454 0.00414 1.74905 A22 2.02601 -0.00074 -0.00086 -0.00751 -0.00844 2.01757 A23 2.01731 -0.00084 -0.00104 -0.00812 -0.00921 2.00810 A24 1.84396 -0.00105 0.00022 -0.00046 -0.00029 1.84366 A25 1.93496 0.00074 -0.00368 -0.00499 -0.00867 1.92629 A26 1.93049 0.00108 -0.00391 -0.00478 -0.00869 1.92180 D1 -3.04647 -0.00351 0.00924 -0.03219 -0.02288 -3.06935 D2 -0.07992 0.00167 -0.00593 0.01530 0.00931 -0.07061 D3 -0.38855 0.00210 0.03623 0.15537 0.19161 -0.19695 D4 -2.52060 0.00267 0.03508 0.14595 0.18111 -2.33949 D5 1.68837 0.00333 0.03671 0.16635 0.20309 1.89146 D6 2.92642 -0.00278 0.05128 0.10975 0.16097 3.08739 D7 0.79437 -0.00220 0.05014 0.10033 0.15047 0.94484 D8 -1.27984 -0.00154 0.05176 0.12073 0.17245 -1.10739 D9 0.53556 0.00151 -0.02503 -0.15413 -0.17919 0.35637 D10 2.75245 -0.00459 -0.02468 -0.15831 -0.18294 2.56951 D11 -1.48328 -0.00028 -0.02569 -0.16086 -0.18657 -1.66985 D12 -3.08999 0.00135 -0.00763 0.00612 -0.00157 -3.09156 D13 -1.04848 0.00246 -0.00915 0.01268 0.00348 -1.04500 D14 1.10194 0.00168 -0.00804 0.00858 0.00048 1.10242 D15 1.06000 0.00076 -0.00920 -0.00558 -0.01478 1.04521 D16 3.10150 0.00187 -0.01072 0.00098 -0.00974 3.09177 D17 -1.03126 0.00109 -0.00961 -0.00312 -0.01273 -1.04399 D18 -1.02927 -0.00114 -0.00873 -0.01150 -0.02018 -1.04945 D19 1.01224 -0.00003 -0.01025 -0.00493 -0.01513 0.99711 D20 -3.12052 -0.00081 -0.00914 -0.00904 -0.01813 -3.13865 D21 -3.01849 -0.00142 0.00516 0.01593 0.02110 -2.99739 D22 1.15451 0.00095 0.00404 0.00756 0.01160 1.16611 D23 -0.93311 0.00020 0.00501 0.01048 0.01548 -0.91763 D24 -3.09466 -0.00023 0.00186 0.00556 0.00744 -3.08722 D25 0.98030 -0.00022 0.00165 0.00536 0.00700 0.98730 D26 -0.90826 0.00013 0.00154 0.00297 0.00451 -0.90375 D27 2.98910 -0.00197 -0.02581 -0.11601 -0.14184 2.84726 D28 0.77628 -0.00254 -0.02808 -0.12611 -0.15414 0.62214 D29 -1.48438 0.00006 -0.02619 -0.10898 -0.13520 -1.61958 D30 -2.98860 0.00153 0.02522 0.11264 0.13787 -2.85073 D31 -0.79153 0.00253 0.02712 0.12063 0.14771 -0.64381 D32 1.47421 0.00000 0.02535 0.10393 0.12930 1.60351 Item Value Threshold Converged? Maximum Force 0.015628 0.000450 NO RMS Force 0.003858 0.000300 NO Maximum Displacement 0.312251 0.001800 NO RMS Displacement 0.096112 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210022 0.000000 3 O 2.217464 1.351498 0.000000 4 C 2.390622 1.547020 2.511149 0.000000 5 O 2.629866 2.402377 3.660233 1.400430 0.000000 6 C 3.588972 2.599637 3.109677 1.525540 2.378269 7 O 4.712910 3.818502 4.425986 2.391561 2.753389 8 P 6.144837 5.233410 5.695733 3.919473 4.199575 9 O 7.302236 6.437142 6.966886 4.998023 5.085149 10 O 6.120060 5.385080 5.953585 4.285013 4.312840 11 O 6.484797 5.403545 5.464475 4.367982 5.089500 12 H 3.018852 1.927292 0.966249 2.516509 3.854336 13 H 2.987857 2.131056 2.781809 1.107588 2.076624 14 H 2.039701 2.270619 3.615902 1.912052 0.977110 15 H 4.055900 2.906164 2.915979 2.202283 3.352456 16 H 3.667974 2.873120 3.439250 2.151778 2.629881 17 H 7.063251 6.349305 6.899274 5.246827 5.209956 18 H 7.450049 6.368250 6.385277 5.330224 6.005884 6 7 8 9 10 6 C 0.000000 7 O 1.449905 0.000000 8 P 2.653862 1.601196 0.000000 9 O 3.949905 2.621100 1.471275 0.000000 10 O 3.005577 2.509123 1.645770 2.639236 0.000000 11 O 2.940012 2.497469 1.653647 2.638169 2.628684 12 H 2.747414 3.984834 5.148107 6.402695 5.582390 13 H 2.126347 2.591460 4.158140 5.046238 4.890402 14 H 3.145656 3.708271 5.159348 6.060067 5.173243 15 H 1.097154 2.054621 2.922617 4.238838 3.485950 16 H 1.090119 2.096027 2.872205 4.261180 2.586658 17 H 3.964184 3.359721 2.181459 2.735868 0.969363 18 H 3.902233 3.349031 2.185428 2.734301 3.056388 11 12 13 14 15 11 O 0.000000 12 H 4.727212 0.000000 13 H 4.509383 2.609525 0.000000 14 H 5.981580 4.038057 2.532053 0.000000 15 H 2.566359 2.259554 2.481258 4.030426 0.000000 16 H 3.229336 3.247945 3.039051 3.295923 1.790421 17 H 3.066274 6.506623 5.824218 6.065508 4.375530 18 H 0.969209 5.617967 5.437758 6.914723 3.511967 16 17 18 16 H 0.000000 17 H 3.530310 0.000000 18 H 4.123137 3.207798 0.000000 Framework group C1[X(C3H7O7P)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.872612 -0.510405 0.399232 2 6 0 -2.988994 0.243688 0.060535 3 8 0 -3.229992 1.571494 -0.012937 4 6 0 -1.651750 -0.328297 -0.466611 5 8 0 -1.612149 -1.705510 -0.215769 6 6 0 -0.390620 0.309204 0.108209 7 8 0 0.738055 -0.312168 -0.556783 8 15 0 2.235734 -0.029884 -0.065761 9 8 0 3.321879 -0.646922 -0.843067 10 8 0 2.145073 -0.483606 1.513630 11 8 0 2.234070 1.623729 -0.055190 12 1 0 -2.464211 2.050864 -0.355604 13 1 0 -1.645943 -0.117969 -1.554030 14 1 0 -2.541823 -1.977536 -0.087502 15 1 0 -0.320984 1.385825 -0.091248 16 1 0 -0.346408 0.127505 1.182169 17 1 0 3.033386 -0.618641 1.877401 18 1 0 3.143567 1.957750 -0.030486 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2109393 0.4264429 0.3947292 183 basis functions, 360 primitive gaussians, 183 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 788.5769342516 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -986.509330860 A.U. after 13 cycles Convg = 0.6797D-08 -V/T = 2.0071 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.014173569 RMS 0.003494094 Step number 9 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.64D+00 RLast= 6.44D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00213 0.00361 0.01322 0.02449 0.02795 Eigenvalues --- 0.03093 0.04006 0.04989 0.05278 0.05452 Eigenvalues --- 0.05505 0.05598 0.05842 0.08392 0.11680 Eigenvalues --- 0.14106 0.14281 0.14485 0.14726 0.16001 Eigenvalues --- 0.16062 0.16110 0.17387 0.18903 0.21025 Eigenvalues --- 0.21497 0.22021 0.22412 0.23983 0.25633 Eigenvalues --- 0.26901 0.28884 0.34034 0.34243 0.34444 Eigenvalues --- 0.35496 0.41394 0.45873 0.51175 0.60470 Eigenvalues --- 0.76916 0.76989 0.81701 0.92182 0.95105 Eigenvalues --- 0.96084 0.99592 1.025261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.382 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 3.01315 -2.81033 0.79718 Cosine: 0.930 > 0.840 Length: 1.020 GDIIS step was calculated using 3 of the last 9 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.873 Iteration 1 RMS(Cart)= 0.16644306 RMS(Int)= 0.02987089 Iteration 2 RMS(Cart)= 0.02942771 RMS(Int)= 0.00188133 Iteration 3 RMS(Cart)= 0.00187457 RMS(Int)= 0.00014109 Iteration 4 RMS(Cart)= 0.00000582 RMS(Int)= 0.00014105 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014105 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28661 -0.00323 0.00481 -0.00456 0.00026 2.28687 R2 2.55396 -0.00299 -0.01955 -0.00326 -0.02281 2.53115 R3 2.92344 -0.00456 -0.01095 -0.01233 -0.02328 2.90016 R4 1.82595 0.00635 -0.00228 0.00447 0.00219 1.82814 R5 2.64643 -0.00161 -0.00647 -0.00520 -0.01167 2.63476 R6 2.88285 -0.00001 0.00810 -0.00005 0.00805 2.89091 R7 2.09304 0.00020 0.00124 0.00028 0.00151 2.09455 R8 1.84647 -0.00067 0.00231 -0.00092 0.00139 1.84786 R9 2.73992 -0.00604 -0.01104 -0.00674 -0.01778 2.72215 R10 2.07332 -0.00042 -0.00028 -0.00013 -0.00041 2.07291 R11 2.06003 0.00248 0.00176 0.00383 0.00559 2.06561 R12 3.02582 -0.00539 -0.01929 -0.00467 -0.02395 3.00187 R13 2.78031 0.00108 0.00152 0.00118 0.00269 2.78300 R14 3.11006 -0.01400 -0.02610 -0.01193 -0.03804 3.07202 R15 3.12494 -0.01417 -0.02442 -0.01149 -0.03592 3.08902 R16 1.83183 0.00210 -0.00572 0.00183 -0.00388 1.82795 R17 1.83154 0.00231 -0.00549 0.00181 -0.00368 1.82786 A1 2.09126 0.00514 0.00791 0.01319 0.02086 2.11212 A2 2.09000 0.00452 0.03156 -0.00671 0.02465 2.11465 A3 2.09309 -0.00924 -0.02422 -0.01503 -0.03947 2.05361 A4 1.94483 -0.00170 -0.00123 0.00230 0.00107 1.94590 A5 1.90394 0.00278 0.01639 -0.01173 0.00462 1.90856 A6 2.01715 -0.00820 -0.02179 -0.03611 -0.05790 1.95925 A7 1.84301 0.00084 -0.00491 0.02876 0.02360 1.86662 A8 1.89662 0.00229 0.01150 0.00767 0.01893 1.91555 A9 1.94170 -0.00101 0.01021 -0.00599 0.00395 1.94565 A10 1.86110 0.00322 -0.01152 0.01842 0.00688 1.86798 A11 1.84460 0.00033 0.01692 -0.00720 0.00972 1.85432 A12 1.86672 -0.00091 0.00517 -0.00927 -0.00412 1.86260 A13 1.97581 -0.00356 0.00252 -0.01354 -0.01104 1.96477 A14 1.91249 0.00242 -0.00857 0.00798 -0.00061 1.91189 A15 1.86268 0.00291 0.00981 0.01062 0.02038 1.88305 A16 1.92713 -0.00096 -0.00331 0.00096 -0.00236 1.92478 A17 1.91780 0.00005 -0.00494 0.00308 -0.00189 1.91591 A18 2.10821 0.00172 0.01459 0.00183 0.01643 2.12464 A19 2.04267 -0.00061 0.00580 -0.00222 0.00364 2.04631 A20 1.76620 0.00064 0.01216 0.00094 0.01310 1.77930 A21 1.74905 0.00183 0.00931 0.00782 0.01711 1.76616 A22 2.01757 -0.00016 -0.01048 -0.00141 -0.01203 2.00554 A23 2.00810 -0.00027 -0.01093 -0.00018 -0.01129 1.99682 A24 1.84366 -0.00119 -0.00161 -0.00404 -0.00588 1.83778 A25 1.92629 0.00066 0.00344 -0.00593 -0.00250 1.92380 A26 1.92180 0.00075 0.00458 -0.00962 -0.00504 1.91677 D1 -3.06935 -0.00238 -0.08718 0.05097 -0.03568 -3.10503 D2 -0.07061 0.00133 0.04647 -0.01824 0.02770 -0.04291 D3 -0.19695 0.00122 0.15293 0.01602 0.16918 -0.02777 D4 -2.33949 0.00189 0.14028 0.04115 0.18141 -2.15809 D5 1.89146 0.00194 0.17068 0.01890 0.18992 2.08138 D6 3.08739 -0.00255 0.02261 0.08354 0.10603 -3.08977 D7 0.94484 -0.00188 0.00996 0.10868 0.11825 1.06310 D8 -1.10739 -0.00183 0.04037 0.08643 0.12677 -0.98063 D9 0.35637 0.00198 -0.18795 -0.11694 -0.30480 0.05157 D10 2.56951 -0.00487 -0.19635 -0.16511 -0.36159 2.20792 D11 -1.66985 -0.00013 -0.19755 -0.14144 -0.33893 -2.00878 D12 -3.09156 0.00077 0.03600 0.11069 0.14655 -2.94500 D13 -1.04500 0.00175 0.05260 0.11014 0.16263 -0.88237 D14 1.10242 0.00112 0.04169 0.11052 0.15209 1.25452 D15 1.04521 0.00115 0.02073 0.14586 0.16664 1.21185 D16 3.09177 0.00213 0.03734 0.14531 0.18271 -3.00870 D17 -1.04399 0.00149 0.02642 0.14569 0.17218 -0.87182 D18 -1.04945 -0.00071 0.00886 0.13845 0.14735 -0.90209 D19 0.99711 0.00028 0.02546 0.13790 0.16343 1.16054 D20 -3.13865 -0.00036 0.01455 0.13829 0.15289 -2.98576 D21 -2.99739 -0.00169 0.01089 0.00924 0.02011 -2.97729 D22 1.16611 0.00141 -0.00011 0.02441 0.02432 1.19043 D23 -0.91763 0.00014 0.00180 0.01384 0.01564 -0.90199 D24 -3.08722 -0.00037 0.00362 0.00117 0.00476 -3.08247 D25 0.98730 -0.00029 0.00393 0.00362 0.00764 0.99494 D26 -0.90375 0.00031 0.00012 0.00553 0.00558 -0.89817 D27 2.84726 -0.00195 -0.11835 -0.10549 -0.22386 2.62340 D28 0.62214 -0.00157 -0.12845 -0.10252 -0.23086 0.39127 D29 -1.61958 -0.00010 -0.10470 -0.09788 -0.20267 -1.82225 D30 -2.85073 0.00121 0.11436 0.09401 0.20839 -2.64234 D31 -0.64381 0.00161 0.12200 0.09674 0.21863 -0.42519 D32 1.60351 0.00022 0.09864 0.09141 0.19014 1.79365 Item Value Threshold Converged? Maximum Force 0.014174 0.000450 NO RMS Force 0.003494 0.000300 NO Maximum Displacement 0.574303 0.001800 NO RMS Displacement 0.177104 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210158 0.000000 3 O 2.220128 1.339428 0.000000 4 C 2.396204 1.534700 2.461325 0.000000 5 O 2.638000 2.391105 3.621021 1.394255 0.000000 6 C 3.494433 2.544424 3.043750 1.529802 2.392898 7 O 4.686229 3.760632 4.274968 2.383950 2.861383 8 P 6.083092 5.173103 5.566631 3.905726 4.273324 9 O 7.280429 6.372810 6.787732 4.978719 5.197490 10 O 6.079363 5.399092 5.979949 4.285618 4.334002 11 O 6.367723 5.330811 5.340306 4.389434 5.154436 12 H 3.020305 1.918182 0.967409 2.450253 3.794804 13 H 3.072436 2.139069 2.698219 1.108388 2.074631 14 H 2.016544 2.235936 3.570448 1.913870 0.977848 15 H 3.859211 2.761728 2.742738 2.198151 3.353984 16 H 3.561094 2.881423 3.520778 2.157280 2.577719 17 H 7.000129 6.352207 6.946574 5.204795 5.148751 18 H 7.330927 6.280830 6.233992 5.321376 6.059708 6 7 8 9 10 6 C 0.000000 7 O 1.440498 0.000000 8 P 2.646793 1.588521 0.000000 9 O 3.942146 2.614225 1.472700 0.000000 10 O 3.017461 2.497038 1.625642 2.613084 0.000000 11 O 2.952717 2.490704 1.634640 2.613534 2.591700 12 H 2.715729 3.790920 5.003636 6.168872 5.627409 13 H 2.135851 2.522075 4.091071 4.943735 4.832416 14 H 3.055480 3.767312 5.154093 6.143189 5.061216 15 H 1.096935 2.061348 2.948819 4.261121 3.525469 16 H 1.093076 2.088408 2.864827 4.257091 2.606443 17 H 3.972127 3.305893 2.160015 2.650380 0.967308 18 H 3.909360 3.302067 2.163329 2.648481 3.104339 11 12 13 14 15 11 O 0.000000 12 H 4.641233 0.000000 13 H 4.541932 2.454074 0.000000 14 H 5.937084 3.984168 2.658271 0.000000 15 H 2.626855 2.172722 2.543712 3.913450 0.000000 16 H 3.226370 3.400465 3.044625 3.070091 1.791471 17 H 3.120973 6.578926 5.710809 5.879232 4.457458 18 H 0.967262 5.488426 5.398324 6.869579 3.558110 16 17 18 16 H 0.000000 17 H 3.557400 0.000000 18 H 4.165692 3.377381 0.000000 Framework group C1[X(C3H7O7P)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.828792 -0.428130 0.514463 2 6 0 -2.953844 0.267033 0.050032 3 8 0 -3.123981 1.588047 -0.091538 4 6 0 -1.656789 -0.346705 -0.494280 5 8 0 -1.690073 -1.729288 -0.317352 6 6 0 -0.413173 0.231480 0.183522 7 8 0 0.721694 -0.212850 -0.584387 8 15 0 2.210808 -0.001628 -0.073189 9 8 0 3.298398 -0.424959 -0.971400 10 8 0 2.181567 -0.752973 1.368109 11 8 0 2.203859 1.595909 0.273043 12 1 0 -2.353637 2.002344 -0.504828 13 1 0 -1.596863 -0.076242 -1.567491 14 1 0 -2.564939 -1.934747 0.068111 15 1 0 -0.407975 1.328391 0.188647 16 1 0 -0.347548 -0.143423 1.208196 17 1 0 3.056597 -1.107840 1.578054 18 1 0 3.093713 1.959039 0.163990 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1967489 0.4336158 0.4011362 183 basis functions, 360 primitive gaussians, 183 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 792.6954923909 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -986.513682530 A.U. after 15 cycles Convg = 0.3017D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006520611 RMS 0.001765562 Step number 10 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00200 0.00356 0.01311 0.02431 0.02525 Eigenvalues --- 0.03137 0.04017 0.05265 0.05328 0.05497 Eigenvalues --- 0.05537 0.05660 0.06014 0.08111 0.11615 Eigenvalues --- 0.14197 0.14317 0.14611 0.14737 0.16000 Eigenvalues --- 0.16051 0.16162 0.17353 0.18249 0.19895 Eigenvalues --- 0.21543 0.21997 0.22329 0.24253 0.25789 Eigenvalues --- 0.27139 0.29174 0.34037 0.34197 0.34528 Eigenvalues --- 0.37360 0.41761 0.46939 0.51160 0.60860 Eigenvalues --- 0.76803 0.76989 0.80027 0.92116 0.94445 Eigenvalues --- 0.95885 0.99617 1.024961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.704 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.11946 0.53188 -0.65133 Cosine: 0.848 > 0.840 Length: 1.080 GDIIS step was calculated using 3 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.09258778 RMS(Int)= 0.00617859 Iteration 2 RMS(Cart)= 0.00660831 RMS(Int)= 0.00043033 Iteration 3 RMS(Cart)= 0.00003625 RMS(Int)= 0.00042940 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00042940 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28687 -0.00246 0.00268 -0.00531 -0.00263 2.28424 R2 2.53115 0.00652 -0.01114 0.01116 0.00002 2.53117 R3 2.90016 0.00226 -0.00782 0.00842 0.00059 2.90075 R4 1.82814 0.00458 -0.00218 0.00852 0.00634 1.83448 R5 2.63476 0.00246 -0.00668 0.00596 -0.00072 2.63404 R6 2.89091 0.00160 0.00467 0.00759 0.01226 2.90317 R7 2.09455 -0.00202 0.00192 -0.00696 -0.00503 2.08951 R8 1.84786 -0.00053 0.00180 -0.00155 0.00025 1.84812 R9 2.72215 -0.00084 -0.00301 -0.00061 -0.00362 2.71853 R10 2.07291 0.00022 -0.00018 0.00045 0.00027 2.07318 R11 2.06561 0.00041 0.00023 0.00139 0.00161 2.06723 R12 3.00187 0.00475 -0.00920 0.00877 -0.00042 3.00145 R13 2.78300 0.00128 0.00098 0.00141 0.00239 2.78539 R14 3.07202 -0.00337 -0.01002 -0.00174 -0.01176 3.06026 R15 3.08902 -0.00489 -0.00819 -0.00346 -0.01165 3.07738 R16 1.82795 0.00363 -0.00321 0.00717 0.00396 1.83190 R17 1.82786 0.00383 -0.00316 0.00741 0.00424 1.83211 A1 2.11212 0.00003 0.00383 0.00187 0.00366 2.11578 A2 2.11465 -0.00052 0.01443 -0.00559 0.00679 2.12144 A3 2.05361 0.00067 -0.01480 0.00898 -0.00787 2.04574 A4 1.94590 -0.00121 -0.00024 -0.00705 -0.00730 1.93861 A5 1.90856 0.00108 0.00897 0.00133 0.01062 1.91918 A6 1.95925 -0.00290 -0.01612 -0.01207 -0.02824 1.93101 A7 1.86662 0.00059 0.00102 0.01158 0.01211 1.87873 A8 1.91555 0.00196 0.00735 0.01569 0.02336 1.93891 A9 1.94565 -0.00196 0.00401 -0.02733 -0.02348 1.92217 A10 1.86798 0.00111 -0.00532 0.00986 0.00441 1.87239 A11 1.85432 -0.00166 0.00546 -0.01332 -0.00785 1.84646 A12 1.86260 0.00119 0.00032 0.00492 0.00520 1.86779 A13 1.96477 -0.00059 0.00356 -0.00163 0.00186 1.96663 A14 1.91189 -0.00017 -0.00356 -0.00214 -0.00572 1.90617 A15 1.88305 0.00028 0.00247 0.00716 0.00959 1.89264 A16 1.92478 -0.00058 -0.00017 -0.00410 -0.00427 1.92050 A17 1.91591 -0.00011 -0.00240 -0.00395 -0.00634 1.90957 A18 2.12464 0.00117 0.00401 0.00193 0.00594 2.13058 A19 2.04631 -0.00169 0.00677 -0.01183 -0.00500 2.04131 A20 1.77930 0.00045 0.00598 0.00070 0.00668 1.78599 A21 1.76616 0.00052 0.00474 0.00236 0.00710 1.77326 A22 2.00554 0.00094 -0.00693 0.00704 -0.00008 2.00546 A23 1.99682 0.00085 -0.00734 0.00695 -0.00057 1.99624 A24 1.83778 -0.00115 -0.00089 -0.00613 -0.00722 1.83056 A25 1.92380 0.00024 -0.00594 -0.00345 -0.00939 1.91440 A26 1.91677 0.00021 -0.00626 -0.00496 -0.01122 1.90555 D1 -3.10503 -0.00088 -0.01917 -0.01916 -0.03803 3.14012 D2 -0.04291 0.00161 0.00937 0.05498 0.06406 0.02115 D3 -0.02777 0.00241 0.14501 0.06801 0.21295 0.18518 D4 -2.15809 0.00112 0.13963 0.05522 0.19499 -1.96310 D5 2.08138 0.00101 0.15496 0.04278 0.19793 2.27931 D6 -3.08977 -0.00011 0.11751 -0.00661 0.11066 -2.97911 D7 1.06310 -0.00140 0.11213 -0.01940 0.09270 1.15580 D8 -0.98063 -0.00151 0.12746 -0.03184 0.09564 -0.88498 D9 0.05157 0.00067 -0.15313 -0.02295 -0.17625 -0.12469 D10 2.20792 -0.00096 -0.16235 -0.02681 -0.18898 2.01894 D11 -2.00878 0.00046 -0.16200 -0.02147 -0.18347 -2.19225 D12 -2.94500 0.00015 0.01649 0.02083 0.03708 -2.90792 D13 -0.88237 0.00092 0.02169 0.03176 0.05323 -0.82914 D14 1.25452 0.00025 0.01848 0.02405 0.04231 1.29683 D15 1.21185 -0.00064 0.01028 0.01625 0.02662 1.23847 D16 -3.00870 0.00013 0.01548 0.02718 0.04277 -2.96593 D17 -0.87182 -0.00054 0.01227 0.01947 0.03185 -0.83997 D18 -0.90209 -0.00006 0.00446 0.03428 0.03886 -0.86323 D19 1.16054 0.00071 0.00967 0.04522 0.05501 1.21555 D20 -2.98576 0.00004 0.00646 0.03751 0.04409 -2.94167 D21 -2.97729 -0.00015 0.01614 0.00052 0.01671 -2.96057 D22 1.19043 -0.00027 0.01046 -0.00421 0.00619 1.19662 D23 -0.90199 0.00003 0.01195 -0.00140 0.01057 -0.89143 D24 -3.08247 -0.00026 0.00541 -0.00518 0.00024 -3.08223 D25 0.99494 -0.00074 0.00547 -0.00726 -0.00175 0.99319 D26 -0.89817 0.00020 0.00360 -0.00164 0.00193 -0.89625 D27 2.62340 -0.00127 -0.11913 -0.04118 -0.16034 2.46307 D28 0.39127 -0.00005 -0.12798 -0.03113 -0.15898 0.23229 D29 -1.82225 -0.00090 -0.11227 -0.04020 -0.15257 -1.97482 D30 -2.64234 0.00100 0.11469 0.03314 0.14786 -2.49448 D31 -0.42519 -0.00023 0.12233 0.02419 0.14640 -0.27879 D32 1.79365 0.00067 0.10693 0.03332 0.14035 1.93400 Item Value Threshold Converged? Maximum Force 0.006521 0.000450 NO RMS Force 0.001766 0.000300 NO Maximum Displacement 0.313184 0.001800 NO RMS Displacement 0.092940 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208765 0.000000 3 O 2.221230 1.339440 0.000000 4 C 2.399808 1.535013 2.455767 0.000000 5 O 2.666778 2.399994 3.619052 1.393871 0.000000 6 C 3.405739 2.525647 3.055455 1.536290 2.417492 7 O 4.645361 3.747296 4.253855 2.392334 2.909024 8 P 6.007637 5.158375 5.562940 3.914147 4.315782 9 O 7.233309 6.355863 6.759227 4.981708 5.241383 10 O 5.980497 5.399737 6.021821 4.294433 4.370136 11 O 6.260364 5.315793 5.356053 4.412614 5.196986 12 H 3.020174 1.916135 0.970763 2.434282 3.774035 13 H 3.138004 2.146567 2.665149 1.105723 2.055830 14 H 2.050126 2.245674 3.577642 1.908247 0.977982 15 H 3.727904 2.715775 2.737177 2.205334 3.371091 16 H 3.430475 2.875494 3.579141 2.159423 2.591329 17 H 6.870712 6.325646 6.979874 5.164918 5.107484 18 H 7.211835 6.238634 6.207889 5.309900 6.081570 6 7 8 9 10 6 C 0.000000 7 O 1.438584 0.000000 8 P 2.649301 1.588296 0.000000 9 O 3.941108 2.611112 1.473966 0.000000 10 O 3.026883 2.498734 1.619419 2.608719 0.000000 11 O 2.963495 2.492960 1.628477 2.608808 2.574724 12 H 2.782404 3.782527 5.040605 6.153699 5.729396 13 H 2.142892 2.518643 4.092461 4.932004 4.827963 14 H 3.001009 3.760279 5.119332 6.135098 4.987862 15 H 1.097078 2.066776 2.963490 4.273337 3.541318 16 H 1.093929 2.084366 2.861461 4.253621 2.613407 17 H 3.962396 3.266156 2.149416 2.614070 0.969401 18 H 3.902227 3.266338 2.151578 2.609013 3.144812 11 12 13 14 15 11 O 0.000000 12 H 4.739031 0.000000 13 H 4.578661 2.359416 0.000000 14 H 5.890037 3.975357 2.695404 0.000000 15 H 2.655777 2.276157 2.574820 3.851162 0.000000 16 H 3.224839 3.533425 3.044544 2.962232 1.788279 17 H 3.166908 6.673136 5.650253 5.737866 4.486836 18 H 0.969509 5.526345 5.374593 6.813322 3.562378 16 17 18 16 H 0.000000 17 H 3.553241 0.000000 18 H 4.182419 3.503278 0.000000 Framework group C1[X(C3H7O7P)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.743543 -0.389050 0.673240 2 6 0 -2.946014 0.266913 0.044931 3 8 0 -3.132793 1.577358 -0.159877 4 6 0 -1.664399 -0.356930 -0.524760 5 8 0 -1.720787 -1.745209 -0.413495 6 6 0 -0.425216 0.204986 0.188588 7 8 0 0.719761 -0.172707 -0.596204 8 15 0 2.204960 0.013489 -0.064979 9 8 0 3.295332 -0.339453 -0.991853 10 8 0 2.185807 -0.829143 1.317816 11 8 0 2.194270 1.575135 0.396632 12 1 0 -2.405328 1.956732 -0.678771 13 1 0 -1.592664 -0.062975 -1.588277 14 1 0 -2.524646 -1.937940 0.109108 15 1 0 -0.444093 1.298819 0.270755 16 1 0 -0.355529 -0.233537 1.188349 17 1 0 3.024658 -1.303527 1.422823 18 1 0 3.052581 1.974816 0.188056 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1563424 0.4355806 0.4043810 183 basis functions, 360 primitive gaussians, 183 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 792.8752134021 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -986.514666107 A.U. after 13 cycles Convg = 0.6728D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007132861 RMS 0.001430788 Step number 11 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.93D-01 RLast= 6.45D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00166 0.00355 0.01278 0.02452 0.02727 Eigenvalues --- 0.03404 0.04164 0.05246 0.05340 0.05495 Eigenvalues --- 0.05669 0.05921 0.06037 0.08092 0.11644 Eigenvalues --- 0.14180 0.14280 0.14608 0.14682 0.15961 Eigenvalues --- 0.16002 0.16238 0.17336 0.17982 0.19203 Eigenvalues --- 0.21939 0.21981 0.22333 0.24323 0.25873 Eigenvalues --- 0.27652 0.29184 0.34013 0.34181 0.34506 Eigenvalues --- 0.37257 0.41479 0.47439 0.51150 0.60898 Eigenvalues --- 0.76722 0.76988 0.79410 0.90954 0.92322 Eigenvalues --- 0.96018 0.99606 1.023941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.964 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.08342 -0.08342 Cosine: 0.964 > 0.500 Length: 1.038 GDIIS step was calculated using 2 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.03766771 RMS(Int)= 0.00117345 Iteration 2 RMS(Cart)= 0.00126736 RMS(Int)= 0.00003461 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00003459 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003459 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28424 -0.00045 -0.00022 -0.00100 -0.00122 2.28301 R2 2.53117 0.00713 0.00000 0.00782 0.00782 2.53900 R3 2.90075 0.00099 0.00005 0.00210 0.00215 2.90290 R4 1.83448 0.00158 0.00053 0.00335 0.00388 1.83835 R5 2.63404 0.00290 -0.00006 0.00640 0.00634 2.64038 R6 2.90317 -0.00069 0.00102 -0.00069 0.00033 2.90350 R7 2.08951 -0.00147 -0.00042 -0.00527 -0.00569 2.08383 R8 1.84812 -0.00046 0.00002 -0.00064 -0.00062 1.84750 R9 2.71853 -0.00051 -0.00030 -0.00119 -0.00150 2.71703 R10 2.07318 -0.00008 0.00002 -0.00038 -0.00036 2.07282 R11 2.06723 0.00020 0.00013 0.00090 0.00103 2.06826 R12 3.00145 0.00635 -0.00004 0.00749 0.00746 3.00890 R13 2.78539 0.00036 0.00020 0.00071 0.00091 2.78630 R14 3.06026 0.00008 -0.00098 -0.00129 -0.00227 3.05799 R15 3.07738 -0.00188 -0.00097 -0.00307 -0.00404 3.07333 R16 1.83190 0.00166 0.00033 0.00283 0.00316 1.83506 R17 1.83211 0.00171 0.00035 0.00298 0.00333 1.83544 A1 2.11578 0.00026 0.00031 0.00233 0.00250 2.11828 A2 2.12144 -0.00192 0.00057 -0.00341 -0.00298 2.11846 A3 2.04574 0.00168 -0.00066 0.00137 0.00058 2.04632 A4 1.93861 -0.00030 -0.00061 -0.00596 -0.00657 1.93204 A5 1.91918 -0.00048 0.00089 -0.00233 -0.00143 1.91775 A6 1.93101 -0.00110 -0.00236 -0.01653 -0.01885 1.91216 A7 1.87873 0.00110 0.00101 0.01366 0.01471 1.89344 A8 1.93891 0.00087 0.00195 0.00638 0.00828 1.94719 A9 1.92217 -0.00051 -0.00196 -0.00667 -0.00866 1.91350 A10 1.87239 0.00013 0.00037 0.00584 0.00628 1.87867 A11 1.84646 0.00004 -0.00066 -0.00017 -0.00082 1.84564 A12 1.86779 0.00029 0.00043 0.00260 0.00304 1.87083 A13 1.96663 -0.00081 0.00016 -0.00763 -0.00750 1.95913 A14 1.90617 -0.00021 -0.00048 -0.00276 -0.00326 1.90291 A15 1.89264 0.00034 0.00080 0.00699 0.00780 1.90045 A16 1.92050 0.00021 -0.00036 0.00357 0.00321 1.92372 A17 1.90957 0.00019 -0.00053 -0.00236 -0.00294 1.90663 A18 2.13058 0.00032 0.00050 0.00135 0.00185 2.13243 A19 2.04131 -0.00238 -0.00042 -0.01253 -0.01295 2.02836 A20 1.78599 0.00103 0.00056 0.00719 0.00777 1.79376 A21 1.77326 0.00113 0.00059 0.00765 0.00827 1.78153 A22 2.00546 0.00099 -0.00001 0.00414 0.00415 2.00961 A23 1.99624 0.00104 -0.00005 0.00437 0.00434 2.00058 A24 1.83056 -0.00182 -0.00060 -0.01045 -0.01105 1.81951 A25 1.91440 0.00072 -0.00078 0.00025 -0.00053 1.91387 A26 1.90555 0.00076 -0.00094 0.00047 -0.00046 1.90509 D1 3.14012 0.00147 -0.00317 0.03171 0.02855 -3.11451 D2 0.02115 0.00034 0.00534 0.01714 0.02247 0.04362 D3 0.18518 -0.00072 0.01776 0.02602 0.04381 0.22899 D4 -1.96310 -0.00074 0.01627 0.03076 0.04698 -1.91611 D5 2.27931 -0.00095 0.01651 0.02483 0.04138 2.32068 D6 -2.97911 0.00045 0.00923 0.04072 0.04997 -2.92914 D7 1.15580 0.00042 0.00773 0.04546 0.05314 1.20893 D8 -0.88498 0.00022 0.00798 0.03953 0.04753 -0.83745 D9 -0.12469 0.00029 -0.01470 -0.07082 -0.08552 -0.21021 D10 2.01894 -0.00085 -0.01577 -0.08908 -0.10483 1.91411 D11 -2.19225 -0.00046 -0.01531 -0.08208 -0.09740 -2.28965 D12 -2.90792 -0.00049 0.00309 0.01529 0.01837 -2.88955 D13 -0.82914 -0.00034 0.00444 0.02113 0.02555 -0.80359 D14 1.29683 -0.00079 0.00353 0.01106 0.01459 1.31142 D15 1.23847 0.00029 0.00222 0.02536 0.02761 1.26608 D16 -2.96593 0.00043 0.00357 0.03120 0.03478 -2.93115 D17 -0.83997 -0.00002 0.00266 0.02113 0.02383 -0.81614 D18 -0.86323 0.00032 0.00324 0.02609 0.02932 -0.83392 D19 1.21555 0.00046 0.00459 0.03193 0.03649 1.25204 D20 -2.94167 0.00001 0.00368 0.02186 0.02554 -2.91613 D21 -2.96057 -0.00035 0.00139 -0.00369 -0.00229 -2.96287 D22 1.19662 0.00025 0.00052 -0.00004 0.00047 1.19710 D23 -0.89143 -0.00031 0.00088 -0.00353 -0.00265 -0.89408 D24 -3.08223 -0.00037 0.00002 -0.00610 -0.00608 -3.08831 D25 0.99319 -0.00093 -0.00015 -0.00906 -0.00917 0.98402 D26 -0.89625 0.00037 0.00016 -0.00230 -0.00217 -0.89842 D27 2.46307 -0.00131 -0.01338 -0.05900 -0.07235 2.39071 D28 0.23229 0.00031 -0.01326 -0.05113 -0.06440 0.16789 D29 -1.97482 -0.00029 -0.01273 -0.05149 -0.06423 -2.03905 D30 -2.49448 0.00092 0.01234 0.04911 0.06142 -2.43306 D31 -0.27879 -0.00062 0.01221 0.04158 0.05381 -0.22499 D32 1.93400 -0.00004 0.01171 0.04186 0.05358 1.98758 Item Value Threshold Converged? Maximum Force 0.007133 0.000450 NO RMS Force 0.001431 0.000300 NO Maximum Displacement 0.104860 0.001800 NO RMS Displacement 0.037455 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208118 0.000000 3 O 2.225900 1.343579 0.000000 4 C 2.398326 1.536149 2.460636 0.000000 5 O 2.668685 2.402431 3.622107 1.397228 0.000000 6 C 3.369134 2.510132 3.066597 1.536465 2.427175 7 O 4.626179 3.736541 4.249066 2.394533 2.937642 8 P 5.981359 5.148287 5.564968 3.920563 4.348055 9 O 7.207720 6.338066 6.744229 4.975846 5.264981 10 O 5.960453 5.403187 6.047050 4.311032 4.410251 11 O 6.225135 5.307531 5.369090 4.429169 5.230557 12 H 3.022275 1.917160 0.972815 2.434198 3.768852 13 H 3.154744 2.156373 2.665085 1.102715 2.050297 14 H 2.059213 2.255508 3.590826 1.910368 0.977655 15 H 3.662466 2.677181 2.731547 2.200041 3.373042 16 H 3.381658 2.862510 3.607142 2.157582 2.590392 17 H 6.833726 6.312572 6.995525 5.155060 5.109494 18 H 7.168021 6.214578 6.196319 5.308696 6.105237 6 7 8 9 10 6 C 0.000000 7 O 1.437792 0.000000 8 P 2.653472 1.592242 0.000000 9 O 3.937199 2.604510 1.474446 0.000000 10 O 3.036493 2.508653 1.618219 2.611522 0.000000 11 O 2.979826 2.502711 1.626338 2.610998 2.561106 12 H 2.823557 3.788618 5.065161 6.149106 5.782335 13 H 2.145589 2.514100 4.093202 4.915336 4.835058 14 H 2.965352 3.752286 5.102229 6.122152 4.962994 15 H 1.096889 2.071585 2.974248 4.280914 3.548670 16 H 1.094474 2.086369 2.869611 4.255837 2.627924 17 H 3.958593 3.255746 2.149143 2.612008 0.971074 18 H 3.907913 3.259636 2.150556 2.605998 3.155658 11 12 13 14 15 11 O 0.000000 12 H 4.795121 0.000000 13 H 4.599864 2.333611 0.000000 14 H 5.868789 3.980845 2.717486 0.000000 15 H 2.682472 2.330624 2.586873 3.806340 0.000000 16 H 3.243359 3.597596 3.042372 2.893373 1.786704 17 H 3.181534 6.715406 5.627875 5.679866 4.496883 18 H 0.971272 5.549327 5.367861 6.787911 3.575935 16 17 18 16 H 0.000000 17 H 3.555548 0.000000 18 H 4.205278 3.552145 0.000000 Framework group C1[X(C3H7O7P)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.712308 -0.368754 0.719855 2 6 0 -2.935826 0.273657 0.053572 3 8 0 -3.135216 1.580396 -0.187015 4 6 0 -1.668353 -0.364362 -0.534817 5 8 0 -1.746933 -1.755848 -0.435632 6 6 0 -0.431103 0.184681 0.192155 7 8 0 0.716946 -0.164596 -0.599827 8 15 0 2.204834 0.019153 -0.063486 9 8 0 3.284486 -0.315478 -1.010250 10 8 0 2.200288 -0.842148 1.306468 11 8 0 2.197523 1.566693 0.436558 12 1 0 -2.431905 1.936261 -0.757177 13 1 0 -1.589852 -0.072301 -1.595250 14 1 0 -2.502174 -1.937303 0.158080 15 1 0 -0.465836 1.275144 0.305512 16 1 0 -0.363493 -0.278809 1.181336 17 1 0 3.017613 -1.362943 1.367603 18 1 0 3.036537 1.986683 0.185493 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1327519 0.4356903 0.4051477 183 basis functions, 360 primitive gaussians, 183 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 792.2892587298 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -986.515047778 A.U. after 11 cycles Convg = 0.9809D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004229629 RMS 0.000829963 Step number 12 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.36D+00 RLast= 2.72D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00171 0.00366 0.01145 0.02428 0.02611 Eigenvalues --- 0.03463 0.04031 0.05033 0.05399 0.05471 Eigenvalues --- 0.05623 0.05779 0.06185 0.08045 0.11641 Eigenvalues --- 0.13589 0.14270 0.14536 0.14773 0.15943 Eigenvalues --- 0.16016 0.16308 0.16907 0.17733 0.19466 Eigenvalues --- 0.21228 0.21913 0.22488 0.23970 0.25913 Eigenvalues --- 0.26939 0.29628 0.33994 0.34171 0.34412 Eigenvalues --- 0.36370 0.41122 0.46768 0.51115 0.59089 Eigenvalues --- 0.76702 0.76989 0.79522 0.83553 0.92260 Eigenvalues --- 0.95853 0.99547 1.025111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.487 < 0.490 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.77906 -0.61019 -0.20270 -0.04908 -0.02477 DIIS coeff's: 0.31570 -0.20801 Cosine: 0.753 > 0.560 Length: 1.446 GDIIS step was calculated using 7 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.03592666 RMS(Int)= 0.00152767 Iteration 2 RMS(Cart)= 0.00167718 RMS(Int)= 0.00008194 Iteration 3 RMS(Cart)= 0.00000373 RMS(Int)= 0.00008190 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008190 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28301 0.00000 -0.00167 0.00057 -0.00111 2.28190 R2 2.53900 0.00399 0.00872 0.00206 0.01078 2.54977 R3 2.90290 0.00070 0.00353 -0.00107 0.00247 2.90537 R4 1.83835 -0.00025 0.00397 -0.00173 0.00224 1.84060 R5 2.64038 0.00074 0.00619 -0.00193 0.00426 2.64464 R6 2.90350 0.00002 0.00046 0.00112 0.00158 2.90508 R7 2.08383 -0.00062 -0.00565 -0.00007 -0.00572 2.07811 R8 1.84750 -0.00029 -0.00054 -0.00062 -0.00116 1.84635 R9 2.71703 -0.00060 0.00052 -0.00329 -0.00277 2.71426 R10 2.07282 0.00013 -0.00013 0.00051 0.00037 2.07319 R11 2.06826 -0.00002 0.00033 0.00070 0.00102 2.06928 R12 3.00890 0.00423 0.00857 0.00313 0.01170 3.02060 R13 2.78630 -0.00015 0.00089 -0.00044 0.00045 2.78675 R14 3.05799 0.00047 0.00052 -0.00121 -0.00068 3.05731 R15 3.07333 -0.00127 -0.00099 -0.00324 -0.00423 3.06910 R16 1.83506 0.00003 0.00366 -0.00162 0.00204 1.83710 R17 1.83544 -0.00002 0.00381 -0.00176 0.00205 1.83749 A1 2.11828 -0.00057 0.00174 -0.00179 -0.00039 2.11789 A2 2.11846 -0.00073 -0.00451 0.00189 -0.00296 2.11551 A3 2.04632 0.00129 0.00358 -0.00027 0.00297 2.04929 A4 1.93204 0.00025 -0.00611 0.00231 -0.00379 1.92825 A5 1.91775 -0.00087 -0.00004 -0.00706 -0.00707 1.91068 A6 1.91216 0.00065 -0.01516 0.00362 -0.01152 1.90064 A7 1.89344 0.00048 0.01323 0.00626 0.01958 1.91302 A8 1.94719 0.00031 0.00923 -0.00090 0.00828 1.95547 A9 1.91350 -0.00023 -0.01200 -0.00350 -0.01544 1.89806 A10 1.87867 -0.00033 0.00474 0.00200 0.00691 1.88558 A11 1.84564 -0.00029 -0.00312 -0.00257 -0.00568 1.83995 A12 1.87083 0.00048 0.00200 0.00282 0.00482 1.87565 A13 1.95913 -0.00011 -0.00453 -0.00276 -0.00731 1.95182 A14 1.90291 -0.00016 -0.00417 0.00411 -0.00009 1.90282 A15 1.90045 -0.00031 0.00684 -0.00569 0.00118 1.90163 A16 1.92372 -0.00005 0.00286 -0.00084 0.00199 1.92571 A17 1.90663 0.00016 -0.00270 0.00231 -0.00044 1.90619 A18 2.13243 -0.00038 0.00023 -0.00263 -0.00239 2.13004 A19 2.02836 -0.00134 -0.01147 -0.00584 -0.01732 2.01104 A20 1.79376 0.00028 0.00599 -0.00048 0.00557 1.79932 A21 1.78153 0.00030 0.00603 0.00101 0.00708 1.78862 A22 2.00961 0.00072 0.00449 0.00338 0.00794 2.01754 A23 2.00058 0.00089 0.00449 0.00534 0.00992 2.01051 A24 1.81951 -0.00094 -0.00948 -0.00407 -0.01349 1.80602 A25 1.91387 0.00044 -0.00315 0.00374 0.00060 1.91447 A26 1.90509 0.00052 -0.00340 0.00477 0.00136 1.90645 D1 -3.11451 0.00062 0.02058 0.00893 0.02941 -3.08510 D2 0.04362 0.00050 0.02591 0.02046 0.04647 0.09010 D3 0.22899 -0.00000 0.05726 0.00525 0.06254 0.29153 D4 -1.91611 -0.00025 0.05581 0.00862 0.06431 -1.85180 D5 2.32068 -0.00050 0.05075 0.00062 0.05134 2.37203 D6 -2.92914 0.00012 0.05173 -0.00632 0.04552 -2.88362 D7 1.20893 -0.00013 0.05028 -0.00294 0.04730 1.25623 D8 -0.83745 -0.00038 0.04523 -0.01095 0.03432 -0.80313 D9 -0.21021 -0.00027 -0.07153 -0.02227 -0.09381 -0.30402 D10 1.91411 0.00017 -0.08467 -0.02315 -0.10774 1.80637 D11 -2.28965 -0.00019 -0.08050 -0.02349 -0.10407 -2.39372 D12 -2.88955 -0.00041 -0.00440 -0.01300 -0.01740 -2.90695 D13 -0.80359 -0.00055 0.00269 -0.01980 -0.01714 -0.82073 D14 1.31142 -0.00053 -0.00662 -0.01585 -0.02248 1.28894 D15 1.26608 0.00004 -0.00011 -0.00597 -0.00603 1.26005 D16 -2.93115 -0.00010 0.00699 -0.01276 -0.00577 -2.93692 D17 -0.81614 -0.00009 -0.00233 -0.00882 -0.01111 -0.82725 D18 -0.83392 0.00034 0.00597 -0.00241 0.00356 -0.83036 D19 1.25204 0.00020 0.01307 -0.00921 0.00382 1.25586 D20 -2.91613 0.00022 0.00375 -0.00526 -0.00152 -2.91765 D21 -2.96287 -0.00014 0.00050 -0.00712 -0.00661 -2.96947 D22 1.19710 -0.00010 0.00085 -0.00221 -0.00136 1.19574 D23 -0.89408 -0.00007 -0.00175 -0.00100 -0.00276 -0.89684 D24 -3.08831 -0.00039 -0.00483 -0.00823 -0.01303 -3.10134 D25 0.98402 -0.00066 -0.00793 -0.00842 -0.01633 0.96769 D26 -0.89842 0.00016 -0.00148 -0.00425 -0.00577 -0.90419 D27 2.39071 -0.00080 -0.06952 -0.01960 -0.08909 2.30163 D28 0.16789 0.00023 -0.06230 -0.01395 -0.07629 0.09160 D29 -2.03905 -0.00068 -0.06392 -0.01994 -0.08386 -2.12291 D30 -2.43306 0.00036 0.05997 0.00789 0.06781 -2.36525 D31 -0.22499 -0.00056 0.05266 0.00453 0.05724 -0.16774 D32 1.98758 0.00024 0.05432 0.00929 0.06362 2.05120 Item Value Threshold Converged? Maximum Force 0.004230 0.000450 NO RMS Force 0.000830 0.000300 NO Maximum Displacement 0.147956 0.001800 NO RMS Displacement 0.036316 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207532 0.000000 3 O 2.230211 1.349282 0.000000 4 C 2.397059 1.537455 2.468740 0.000000 5 O 2.666946 2.399365 3.622657 1.399482 0.000000 6 C 3.331138 2.501625 3.087027 1.537301 2.436498 7 O 4.600219 3.735326 4.272730 2.398303 2.948053 8 P 5.943289 5.145409 5.590947 3.929459 4.368927 9 O 7.167778 6.328547 6.764794 4.970045 5.263546 10 O 5.902974 5.391263 6.061606 4.325305 4.449337 11 O 6.190475 5.311249 5.404799 4.443116 5.255809 12 H 3.024776 1.920648 0.974002 2.442344 3.764561 13 H 3.176247 2.169751 2.678422 1.099686 2.038940 14 H 2.063710 2.258286 3.599310 1.907976 0.977044 15 H 3.621210 2.665104 2.751802 2.195738 3.377874 16 H 3.314824 2.841202 3.618688 2.158647 2.605739 17 H 6.743472 6.272872 6.994391 5.132618 5.093697 18 H 7.123264 6.200502 6.208187 5.300650 6.114116 6 7 8 9 10 6 C 0.000000 7 O 1.436326 0.000000 8 P 2.655964 1.598435 0.000000 9 O 3.929580 2.595917 1.474685 0.000000 10 O 3.037347 2.518763 1.617859 2.617953 0.000000 11 O 2.993530 2.512905 1.624099 2.617520 2.545566 12 H 2.886396 3.846024 5.138666 6.208571 5.850791 13 H 2.149288 2.523612 4.108541 4.916117 4.854187 14 H 2.923119 3.716938 5.060165 6.069988 4.914717 15 H 1.097087 2.071318 2.975885 4.279640 3.540493 16 H 1.095016 2.086912 2.873197 4.250430 2.628636 17 H 3.937943 3.238634 2.149989 2.617563 0.972152 18 H 3.907239 3.250597 2.150236 2.612184 3.168961 11 12 13 14 15 11 O 0.000000 12 H 4.891049 0.000000 13 H 4.618553 2.324881 0.000000 14 H 5.833562 3.984551 2.731463 0.000000 15 H 2.697270 2.412292 2.587568 3.768365 0.000000 16 H 3.259336 3.659121 3.044640 2.827612 1.787026 17 H 3.201448 6.770217 5.611889 5.578818 4.487185 18 H 0.972358 5.612649 5.354688 6.743471 3.573064 16 17 18 16 H 0.000000 17 H 3.533243 0.000000 18 H 4.222382 3.614693 0.000000 Framework group C1[X(C3H7O7P)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.663506 -0.364027 0.781002 2 6 0 -2.930425 0.270298 0.061030 3 8 0 -3.161879 1.572835 -0.204278 4 6 0 -1.671512 -0.364256 -0.552360 5 8 0 -1.761616 -1.758086 -0.464797 6 6 0 -0.433116 0.180761 0.177453 7 8 0 0.718337 -0.170354 -0.606069 8 15 0 2.207592 0.021671 -0.058127 9 8 0 3.277620 -0.337881 -1.007050 10 8 0 2.197016 -0.808208 1.330633 11 8 0 2.205916 1.571592 0.427095 12 1 0 -2.506074 1.913114 -0.838952 13 1 0 -1.594347 -0.080891 -1.612105 14 1 0 -2.452758 -1.932292 0.203477 15 1 0 -0.470937 1.271785 0.286243 16 1 0 -0.372657 -0.278494 1.169668 17 1 0 2.975423 -1.389184 1.370991 18 1 0 3.022697 2.003113 0.123553 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1104749 0.4354846 0.4062228 183 basis functions, 360 primitive gaussians, 183 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 791.6895408243 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -986.515233937 A.U. after 12 cycles Convg = 0.6067D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001327594 RMS 0.000413010 Step number 13 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.35D+00 RLast= 2.95D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00144 0.00363 0.01169 0.02335 0.02483 Eigenvalues --- 0.03563 0.03787 0.04941 0.05405 0.05432 Eigenvalues --- 0.05706 0.05833 0.06398 0.08097 0.11676 Eigenvalues --- 0.13868 0.14292 0.14524 0.14761 0.15971 Eigenvalues --- 0.16069 0.16397 0.16885 0.17942 0.20157 Eigenvalues --- 0.20886 0.21882 0.22511 0.23891 0.25948 Eigenvalues --- 0.26540 0.29577 0.34035 0.34274 0.34460 Eigenvalues --- 0.36586 0.40919 0.47621 0.51171 0.59381 Eigenvalues --- 0.76859 0.76990 0.81429 0.81906 0.92729 Eigenvalues --- 0.95893 0.99621 1.029791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.348 < 0.490 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.14526 -0.12237 -0.18955 0.08939 0.28010 DIIS coeff's: -0.31233 0.10949 Cosine: 0.569 > 0.560 Length: 2.200 GDIIS step was calculated using 7 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.02831293 RMS(Int)= 0.00031479 Iteration 2 RMS(Cart)= 0.00039499 RMS(Int)= 0.00009108 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009108 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28190 0.00012 0.00069 -0.00078 -0.00009 2.28181 R2 2.54977 -0.00033 0.00138 -0.00012 0.00126 2.55104 R3 2.90537 0.00011 0.00096 -0.00081 0.00015 2.90552 R4 1.84060 -0.00133 -0.00089 -0.00066 -0.00156 1.83904 R5 2.64464 0.00045 0.00137 0.00095 0.00231 2.64695 R6 2.90508 -0.00023 -0.00157 -0.00042 -0.00199 2.90308 R7 2.07811 0.00043 -0.00024 0.00114 0.00090 2.07900 R8 1.84635 0.00021 -0.00015 0.00015 -0.00001 1.84634 R9 2.71426 -0.00039 -0.00010 -0.00159 -0.00169 2.71257 R10 2.07319 0.00012 0.00000 0.00047 0.00048 2.07367 R11 2.06928 -0.00019 -0.00020 0.00016 -0.00005 2.06924 R12 3.02060 0.00117 0.00148 0.00124 0.00272 3.02332 R13 2.78675 -0.00068 -0.00036 -0.00047 -0.00082 2.78593 R14 3.05731 0.00039 0.00126 -0.00087 0.00039 3.05770 R15 3.06910 -0.00082 0.00061 -0.00225 -0.00164 3.06746 R16 1.83710 -0.00098 -0.00058 -0.00059 -0.00117 1.83593 R17 1.83749 -0.00105 -0.00060 -0.00068 -0.00128 1.83621 A1 2.11789 -0.00071 -0.00113 -0.00065 -0.00214 2.11575 A2 2.11551 0.00020 0.00013 -0.00020 -0.00044 2.11506 A3 2.04929 0.00051 0.00214 0.00082 0.00259 2.05189 A4 1.92825 0.00012 0.00028 0.00013 0.00041 1.92866 A5 1.91068 -0.00002 -0.00156 0.00252 0.00093 1.91161 A6 1.90064 0.00088 0.00469 0.00036 0.00495 1.90558 A7 1.91302 -0.00024 -0.00123 0.00003 -0.00136 1.91166 A8 1.95547 -0.00039 -0.00273 0.00079 -0.00185 1.95362 A9 1.89806 0.00025 0.00237 -0.00213 0.00030 1.89836 A10 1.88558 -0.00049 -0.00123 -0.00164 -0.00307 1.88251 A11 1.83995 0.00085 0.00189 0.00259 0.00447 1.84443 A12 1.87565 -0.00042 0.00094 -0.00286 -0.00192 1.87373 A13 1.95182 0.00027 -0.00085 -0.00060 -0.00145 1.95037 A14 1.90282 -0.00001 -0.00004 0.00149 0.00145 1.90426 A15 1.90163 0.00005 -0.00128 0.00202 0.00072 1.90235 A16 1.92571 0.00012 0.00072 -0.00086 -0.00014 1.92557 A17 1.90619 -0.00001 0.00054 0.00075 0.00129 1.90748 A18 2.13004 -0.00053 -0.00050 -0.00166 -0.00216 2.12787 A19 2.01104 0.00003 -0.00207 -0.00027 -0.00232 2.00872 A20 1.79932 0.00007 0.00027 -0.00042 -0.00016 1.79916 A21 1.78862 -0.00023 -0.00013 -0.00088 -0.00102 1.78759 A22 2.01754 0.00003 0.00116 0.00078 0.00194 2.01948 A23 2.01051 0.00018 0.00147 0.00143 0.00288 2.01339 A24 1.80602 -0.00012 -0.00079 -0.00102 -0.00183 1.80419 A25 1.91447 0.00018 0.00301 0.00098 0.00399 1.91846 A26 1.90645 0.00034 0.00381 0.00161 0.00542 1.91187 D1 -3.08510 0.00022 0.00200 0.00628 0.00846 -3.07665 D2 0.09010 0.00011 0.00107 0.00715 0.00804 0.09814 D3 0.29153 -0.00027 -0.02854 -0.00502 -0.03356 0.25797 D4 -1.85180 -0.00034 -0.02738 -0.00783 -0.03505 -1.88685 D5 2.37203 -0.00012 -0.02738 -0.00607 -0.03345 2.33858 D6 -2.88362 -0.00017 -0.02718 -0.00589 -0.03318 -2.91680 D7 1.25623 -0.00024 -0.02602 -0.00870 -0.03467 1.22156 D8 -0.80313 -0.00003 -0.02602 -0.00694 -0.03307 -0.83620 D9 -0.30402 -0.00026 0.02099 -0.00023 0.02075 -0.28327 D10 1.80637 0.00058 0.02398 0.00247 0.02641 1.83279 D11 -2.39372 -0.00011 0.02210 -0.00048 0.02166 -2.37206 D12 -2.90695 0.00002 -0.01383 -0.00600 -0.01984 -2.92679 D13 -0.82073 -0.00003 -0.01533 -0.00571 -0.02103 -0.84176 D14 1.28894 0.00012 -0.01521 -0.00416 -0.01937 1.26957 D15 1.26005 -0.00030 -0.01321 -0.00993 -0.02319 1.23686 D16 -2.93692 -0.00035 -0.01470 -0.00964 -0.02438 -2.96130 D17 -0.82725 -0.00020 -0.01459 -0.00808 -0.02272 -0.84997 D18 -0.83036 -0.00006 -0.01379 -0.00670 -0.02045 -0.85080 D19 1.25586 -0.00010 -0.01529 -0.00641 -0.02164 1.23422 D20 -2.91765 0.00005 -0.01517 -0.00486 -0.01998 -2.93763 D21 -2.96947 0.00007 -0.00519 -0.00026 -0.00545 -2.97492 D22 1.19574 -0.00004 -0.00397 0.00100 -0.00297 1.19276 D23 -0.89684 -0.00013 -0.00429 -0.00065 -0.00493 -0.90177 D24 -3.10134 -0.00023 -0.00242 -0.00503 -0.00745 -3.10879 D25 0.96769 -0.00034 -0.00278 -0.00554 -0.00831 0.95937 D26 -0.90419 -0.00016 -0.00195 -0.00404 -0.00599 -0.91018 D27 2.30163 -0.00030 0.02126 -0.01456 0.00669 2.30832 D28 0.09160 -0.00041 0.02294 -0.01440 0.00854 0.10014 D29 -2.12291 -0.00056 0.02093 -0.01597 0.00496 -2.11794 D30 -2.36525 -0.00003 -0.02166 0.00489 -0.01675 -2.38200 D31 -0.16774 -0.00006 -0.02344 0.00478 -0.01868 -0.18642 D32 2.05120 -0.00000 -0.02163 0.00594 -0.01570 2.03550 Item Value Threshold Converged? Maximum Force 0.001328 0.000450 NO RMS Force 0.000413 0.000300 NO Maximum Displacement 0.082837 0.001800 NO RMS Displacement 0.028348 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207482 0.000000 3 O 2.229423 1.349950 0.000000 4 C 2.396797 1.537534 2.471299 0.000000 5 O 2.663575 2.401192 3.629622 1.400706 0.000000 6 C 3.349594 2.505243 3.076018 1.536246 2.435082 7 O 4.606940 3.738016 4.276202 2.395039 2.930350 8 P 5.957034 5.148439 5.586635 3.927683 4.356439 9 O 7.172161 6.330666 6.771496 4.965667 5.239014 10 O 5.912303 5.383622 6.033314 4.323957 4.449389 11 O 6.220275 5.319053 5.395009 4.438942 5.247776 12 H 3.023732 1.920880 0.973179 2.446816 3.775458 13 H 3.167601 2.169179 2.691599 1.100162 2.040568 14 H 2.061492 2.261350 3.604739 1.912125 0.977040 15 H 3.655107 2.677409 2.741006 2.193957 3.378487 16 H 3.334238 2.836730 3.588857 2.158770 2.613493 17 H 6.748543 6.265379 6.969192 5.134229 5.094507 18 H 7.156365 6.214967 6.210140 5.302648 6.108210 6 7 8 9 10 6 C 0.000000 7 O 1.435431 0.000000 8 P 2.654887 1.599873 0.000000 9 O 3.927193 2.594881 1.474249 0.000000 10 O 3.031512 2.519887 1.618067 2.619362 0.000000 11 O 2.993357 2.512306 1.623228 2.618795 2.543211 12 H 2.866276 3.849752 5.129806 6.217706 5.817514 13 H 2.146418 2.525921 4.110364 4.919773 4.859227 14 H 2.936204 3.710870 5.061149 6.055189 4.926493 15 H 1.097338 2.071253 2.973589 4.279187 3.529598 16 H 1.094992 2.086016 2.872849 4.246651 2.621807 17 H 3.933639 3.243299 2.152484 2.623929 0.971534 18 H 3.911615 3.257238 2.152721 2.621132 3.162684 11 12 13 14 15 11 O 0.000000 12 H 4.863356 0.000000 13 H 4.606541 2.346876 0.000000 14 H 5.846069 3.993021 2.729955 0.000000 15 H 2.694634 2.376392 2.574865 3.787657 0.000000 16 H 3.265155 3.621296 3.044864 2.851669 1.788032 17 H 3.198812 6.743752 5.624085 5.587419 4.477672 18 H 0.971679 5.599716 5.351802 6.756400 3.576172 16 17 18 16 H 0.000000 17 H 3.524863 0.000000 18 H 4.227879 3.607538 0.000000 Framework group C1[X(C3H7O7P)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.680556 -0.373223 0.754733 2 6 0 -2.932929 0.268737 0.056912 3 8 0 -3.154361 1.577905 -0.186831 4 6 0 -1.669875 -0.364232 -0.549764 5 8 0 -1.750677 -1.758995 -0.449355 6 6 0 -0.431371 0.192064 0.169050 7 8 0 0.718075 -0.187746 -0.602298 8 15 0 2.208077 0.016561 -0.056637 9 8 0 3.276221 -0.385817 -0.989681 10 8 0 2.187677 -0.758820 1.363402 11 8 0 2.211760 1.582524 0.370703 12 1 0 -2.493375 1.924973 -0.811105 13 1 0 -1.594978 -0.089608 -1.612463 14 1 0 -2.453786 -1.936269 0.205487 15 1 0 -0.463665 1.286159 0.246926 16 1 0 -0.375367 -0.240580 1.173386 17 1 0 2.963819 -1.338775 1.435042 18 1 0 3.036129 1.999634 0.069711 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1152292 0.4356875 0.4059974 183 basis functions, 360 primitive gaussians, 183 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 791.7937398421 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -986.515299690 A.U. after 11 cycles Convg = 0.7622D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000891445 RMS 0.000287120 Step number 14 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.81D+00 RLast= 1.19D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00152 0.00306 0.01041 0.01717 0.02455 Eigenvalues --- 0.03449 0.03770 0.04805 0.05380 0.05415 Eigenvalues --- 0.05666 0.05872 0.06248 0.08088 0.11734 Eigenvalues --- 0.14281 0.14381 0.14536 0.14754 0.15935 Eigenvalues --- 0.15989 0.16854 0.17096 0.17806 0.19371 Eigenvalues --- 0.21605 0.22086 0.22765 0.24264 0.25958 Eigenvalues --- 0.27471 0.29461 0.34029 0.34192 0.34448 Eigenvalues --- 0.36848 0.44486 0.47881 0.51171 0.60077 Eigenvalues --- 0.76776 0.76985 0.78767 0.82086 0.92019 Eigenvalues --- 0.95889 0.99170 1.022841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.416 < 0.490 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.32393 -0.12110 -0.27824 -0.01821 0.07738 DIIS coeff's: 0.18408 -0.16785 Cosine: 0.626 > 0.560 Length: 1.543 GDIIS step was calculated using 7 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.01972469 RMS(Int)= 0.00020409 Iteration 2 RMS(Cart)= 0.00022824 RMS(Int)= 0.00004764 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00004764 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28181 0.00019 0.00076 -0.00053 0.00023 2.28204 R2 2.55104 -0.00074 0.00020 0.00044 0.00065 2.55168 R3 2.90552 -0.00013 -0.00059 -0.00052 -0.00111 2.90441 R4 1.83904 -0.00053 -0.00160 0.00001 -0.00159 1.83745 R5 2.64695 -0.00089 0.00003 -0.00156 -0.00153 2.64541 R6 2.90308 0.00017 -0.00067 0.00055 -0.00012 2.90296 R7 2.07900 0.00032 0.00045 0.00088 0.00133 2.08034 R8 1.84634 0.00008 0.00019 0.00004 0.00022 1.84656 R9 2.71257 0.00002 -0.00060 -0.00052 -0.00112 2.71145 R10 2.07367 -0.00002 0.00020 0.00002 0.00022 2.07389 R11 2.06924 -0.00015 -0.00024 -0.00011 -0.00035 2.06889 R12 3.02332 0.00029 0.00149 0.00209 0.00358 3.02690 R13 2.78593 -0.00031 -0.00034 -0.00037 -0.00071 2.78522 R14 3.05770 0.00025 0.00047 0.00017 0.00064 3.05834 R15 3.06746 -0.00046 -0.00042 -0.00140 -0.00182 3.06564 R16 1.83593 -0.00047 -0.00122 -0.00009 -0.00131 1.83462 R17 1.83621 -0.00050 -0.00129 -0.00015 -0.00144 1.83477 A1 2.11575 -0.00026 -0.00130 -0.00009 -0.00147 2.11427 A2 2.11506 0.00052 0.00141 0.00164 0.00296 2.11803 A3 2.05189 -0.00026 0.00018 -0.00143 -0.00133 2.05055 A4 1.92866 0.00013 0.00043 0.00021 0.00064 1.92930 A5 1.91161 -0.00012 0.00008 0.00127 0.00138 1.91299 A6 1.90558 0.00070 0.00190 0.00123 0.00307 1.90866 A7 1.91166 -0.00029 0.00044 -0.00145 -0.00118 1.91048 A8 1.95362 -0.00030 -0.00073 0.00076 0.00014 1.95376 A9 1.89836 0.00021 0.00066 -0.00092 -0.00027 1.89809 A10 1.88251 -0.00021 -0.00217 -0.00099 -0.00327 1.87924 A11 1.84443 -0.00023 0.00204 -0.00168 0.00037 1.84480 A12 1.87373 -0.00014 -0.00009 -0.00202 -0.00211 1.87162 A13 1.95037 0.00031 -0.00012 0.00064 0.00051 1.95088 A14 1.90426 -0.00001 0.00034 0.00089 0.00123 1.90550 A15 1.90235 -0.00010 -0.00133 0.00151 0.00016 1.90251 A16 1.92557 0.00006 0.00058 -0.00004 0.00055 1.92611 A17 1.90748 -0.00012 0.00062 -0.00098 -0.00035 1.90713 A18 2.12787 -0.00024 -0.00162 -0.00171 -0.00333 2.12455 A19 2.00872 0.00046 -0.00125 0.00109 -0.00014 2.00858 A20 1.79916 -0.00008 0.00079 -0.00022 0.00056 1.79972 A21 1.78759 -0.00042 0.00023 -0.00199 -0.00176 1.78583 A22 2.01948 -0.00025 0.00071 -0.00026 0.00040 2.01988 A23 2.01339 -0.00010 0.00131 0.00066 0.00192 2.01531 A24 1.80419 0.00037 -0.00177 0.00041 -0.00141 1.80278 A25 1.91846 -0.00019 0.00092 -0.00137 -0.00045 1.91801 A26 1.91187 -0.00004 0.00174 -0.00007 0.00167 1.91354 D1 -3.07665 0.00014 0.00685 0.00929 0.01626 -3.06039 D2 0.09814 -0.00000 0.00545 0.00501 0.01035 0.10849 D3 0.25797 -0.00012 0.00799 -0.00543 0.00253 0.26051 D4 -1.88685 -0.00013 0.00735 -0.00798 -0.00053 -1.88738 D5 2.33858 -0.00011 0.00893 -0.00666 0.00232 2.34090 D6 -2.91680 0.00001 0.00966 -0.00118 0.00836 -2.90844 D7 1.22156 -0.00000 0.00902 -0.00374 0.00530 1.22687 D8 -0.83620 0.00002 0.01060 -0.00242 0.00815 -0.82804 D9 -0.28327 -0.00017 -0.01449 0.00237 -0.01217 -0.29545 D10 1.83279 0.00044 -0.01254 0.00529 -0.00725 1.82554 D11 -2.37206 0.00013 -0.01538 0.00393 -0.01139 -2.38346 D12 -2.92679 0.00005 -0.01745 -0.00103 -0.01853 -2.94532 D13 -0.84176 0.00001 -0.01926 -0.00009 -0.01938 -0.86114 D14 1.26957 0.00006 -0.01828 -0.00032 -0.01865 1.25092 D15 1.23686 -0.00009 -0.01850 -0.00396 -0.02247 1.21439 D16 -2.96130 -0.00012 -0.02030 -0.00302 -0.02332 -2.98462 D17 -0.84997 -0.00008 -0.01932 -0.00325 -0.02259 -0.87256 D18 -0.85080 -0.00004 -0.01753 -0.00264 -0.02011 -0.87092 D19 1.23422 -0.00007 -0.01933 -0.00170 -0.02096 1.21326 D20 -2.93763 -0.00002 -0.01836 -0.00193 -0.02023 -2.95787 D21 -2.97492 0.00008 -0.00128 -0.00072 -0.00201 -2.97693 D22 1.19276 -0.00015 -0.00030 -0.00116 -0.00147 1.19130 D23 -0.90177 0.00001 -0.00060 -0.00087 -0.00147 -0.90324 D24 -3.10879 -0.00018 -0.00345 -0.00689 -0.01034 -3.11913 D25 0.95937 -0.00009 -0.00410 -0.00709 -0.01119 0.94818 D26 -0.91018 -0.00033 -0.00246 -0.00685 -0.00931 -0.91948 D27 2.30832 -0.00024 -0.01561 -0.02151 -0.03713 2.27119 D28 0.10014 -0.00061 -0.01509 -0.02258 -0.03764 0.06251 D29 -2.11794 -0.00060 -0.01568 -0.02359 -0.03928 -2.15723 D30 -2.38200 -0.00010 0.00961 0.00693 0.01656 -2.36544 D31 -0.18642 0.00011 0.00904 0.00724 0.01625 -0.17017 D32 2.03550 0.00001 0.00926 0.00767 0.01694 2.05244 Item Value Threshold Converged? Maximum Force 0.000891 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.051750 0.001800 NO RMS Displacement 0.019793 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207603 0.000000 3 O 2.228908 1.350293 0.000000 4 C 2.398330 1.536947 2.470078 0.000000 5 O 2.667925 2.401217 3.628258 1.399893 0.000000 6 C 3.353741 2.507445 3.080629 1.536182 2.434482 7 O 4.605409 3.739448 4.286716 2.392662 2.914572 8 P 5.955743 5.149862 5.597500 3.926613 4.345177 9 O 7.167979 6.333532 6.789413 4.964506 5.218115 10 O 5.899562 5.372653 6.025390 4.321630 4.450083 11 O 6.230322 5.325892 5.408881 4.436112 5.240543 12 H 3.022739 1.920959 0.972337 2.446191 3.772138 13 H 3.169038 2.168322 2.686287 1.100867 2.040213 14 H 2.069323 2.264447 3.607777 1.911756 0.977157 15 H 3.671177 2.689179 2.755033 2.194354 3.379664 16 H 3.331954 2.830940 3.582759 2.159484 2.622996 17 H 6.714497 6.238054 6.951899 5.113955 5.067335 18 H 7.163340 6.218122 6.221385 5.293991 6.093693 6 7 8 9 10 6 C 0.000000 7 O 1.434840 0.000000 8 P 2.653613 1.601766 0.000000 9 O 3.926314 2.596076 1.473875 0.000000 10 O 3.024592 2.522189 1.618403 2.619673 0.000000 11 O 2.993247 2.511241 1.622265 2.619240 2.541301 12 H 2.877557 3.870393 5.152683 6.249874 5.822787 13 H 2.144421 2.529013 4.113818 4.928556 4.863991 14 H 2.932733 3.691664 5.043095 6.026703 4.912224 15 H 1.097455 2.070943 2.970929 4.280203 3.516888 16 H 1.094807 2.085746 2.871144 4.242348 2.612663 17 H 3.915339 3.232515 2.151988 2.622561 0.970840 18 H 3.907853 3.251627 2.152462 2.622389 3.168087 11 12 13 14 15 11 O 0.000000 12 H 4.884805 0.000000 13 H 4.596462 2.337288 0.000000 14 H 5.839088 3.993985 2.732914 0.000000 15 H 2.691801 2.394436 2.564723 3.792254 0.000000 16 H 3.270053 3.623666 3.045520 2.851867 1.787755 17 H 3.211179 6.743049 5.615012 5.542929 4.462320 18 H 0.970917 5.617398 5.333765 6.743703 3.569693 16 17 18 16 H 0.000000 17 H 3.502285 0.000000 18 H 4.231728 3.633482 0.000000 Framework group C1[X(C3H7O7P)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.677701 -0.383804 0.758500 2 6 0 -2.933689 0.263370 0.061424 3 8 0 -3.166446 1.570841 -0.182780 4 6 0 -1.668319 -0.358308 -0.550591 5 8 0 -1.739437 -1.753462 -0.460104 6 6 0 -0.429150 0.200892 0.164678 7 8 0 0.718070 -0.192918 -0.601850 8 15 0 2.208871 0.014751 -0.054089 9 8 0 3.277824 -0.414696 -0.973449 10 8 0 2.178558 -0.727458 1.383769 11 8 0 2.217203 1.588712 0.338747 12 1 0 -2.517357 1.920314 -0.816807 13 1 0 -1.597393 -0.075669 -1.612191 14 1 0 -2.432693 -1.940438 0.202672 15 1 0 -0.456438 1.296049 0.230203 16 1 0 -0.375784 -0.220234 1.173840 17 1 0 2.932184 -1.334981 1.457895 18 1 0 3.036789 2.000238 0.019991 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1180492 0.4355512 0.4061648 183 basis functions, 360 primitive gaussians, 183 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 791.8813387964 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -986.515355246 A.U. after 11 cycles Convg = 0.5042D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000787455 RMS 0.000204920 Step number 15 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.44D+00 RLast= 1.02D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00158 0.00286 0.00710 0.01454 0.02454 Eigenvalues --- 0.03559 0.04222 0.04956 0.05355 0.05459 Eigenvalues --- 0.05622 0.05851 0.06335 0.08316 0.11674 Eigenvalues --- 0.14042 0.14303 0.14618 0.14891 0.15948 Eigenvalues --- 0.15980 0.16978 0.17425 0.18430 0.19266 Eigenvalues --- 0.21316 0.21871 0.22890 0.24219 0.26620 Eigenvalues --- 0.27474 0.29295 0.34043 0.34207 0.34419 Eigenvalues --- 0.36796 0.43908 0.46754 0.51221 0.60151 Eigenvalues --- 0.76800 0.76986 0.80425 0.86349 0.91272 Eigenvalues --- 0.96267 0.98913 1.023871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.17376 0.07980 -0.20526 -0.07239 0.17220 DIIS coeff's: -0.02088 -0.22917 0.10218 0.18398 -0.06205 DIIS coeff's: -0.08305 -0.03210 -0.02729 0.01559 0.00468 Cosine: 0.253 > 0.000 Length: 2.381 GDIIS step was calculated using 15 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.03811291 RMS(Int)= 0.00115667 Iteration 2 RMS(Cart)= 0.00127060 RMS(Int)= 0.00007982 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00007981 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007981 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28204 -0.00019 -0.00049 0.00031 -0.00017 2.28186 R2 2.55168 -0.00079 0.00045 -0.00005 0.00040 2.55208 R3 2.90441 -0.00021 -0.00117 -0.00043 -0.00160 2.90281 R4 1.83745 0.00024 -0.00026 -0.00004 -0.00029 1.83716 R5 2.64541 -0.00040 -0.00146 -0.00051 -0.00197 2.64345 R6 2.90296 0.00022 0.00208 -0.00025 0.00183 2.90479 R7 2.08034 -0.00005 -0.00003 -0.00001 -0.00004 2.08030 R8 1.84656 -0.00009 0.00058 -0.00024 0.00033 1.84689 R9 2.71145 0.00025 0.00083 -0.00035 0.00048 2.71194 R10 2.07389 -0.00007 -0.00008 0.00007 -0.00000 2.07389 R11 2.06889 0.00003 -0.00034 0.00003 -0.00030 2.06858 R12 3.02690 -0.00041 0.00236 0.00133 0.00370 3.03060 R13 2.78522 0.00005 -0.00021 0.00022 0.00001 2.78523 R14 3.05834 0.00001 0.00066 0.00011 0.00077 3.05911 R15 3.06564 -0.00017 0.00026 -0.00115 -0.00089 3.06475 R16 1.83462 0.00021 -0.00007 0.00007 -0.00000 1.83462 R17 1.83477 0.00020 -0.00012 0.00002 -0.00010 1.83467 A1 2.11427 0.00025 0.00070 0.00028 0.00075 2.11503 A2 2.11803 -0.00020 0.00136 0.00001 0.00115 2.11918 A3 2.05055 -0.00005 -0.00142 -0.00028 -0.00192 2.04863 A4 1.92930 0.00002 0.00063 -0.00179 -0.00116 1.92815 A5 1.91299 -0.00013 0.00235 -0.00070 0.00176 1.91475 A6 1.90866 0.00024 -0.00659 0.00210 -0.00444 1.90422 A7 1.91048 -0.00017 0.00500 -0.00217 0.00285 1.91334 A8 1.95376 -0.00010 0.00551 -0.00139 0.00413 1.95789 A9 1.89809 0.00010 -0.00539 0.00200 -0.00343 1.89466 A10 1.87924 0.00005 -0.00120 0.00012 -0.00087 1.87837 A11 1.84480 -0.00017 -0.00104 -0.00015 -0.00119 1.84360 A12 1.87162 0.00014 -0.00209 0.00110 -0.00099 1.87063 A13 1.95088 0.00001 0.00119 -0.00012 0.00110 1.95198 A14 1.90550 0.00002 -0.00057 0.00024 -0.00032 1.90518 A15 1.90251 -0.00006 0.00153 -0.00066 0.00087 1.90338 A16 1.92611 -0.00006 0.00042 0.00062 0.00102 1.92713 A17 1.90713 -0.00005 -0.00052 -0.00113 -0.00164 1.90549 A18 2.12455 0.00011 -0.00350 0.00073 -0.00277 2.12178 A19 2.00858 0.00012 -0.00081 0.00047 -0.00039 2.00819 A20 1.79972 0.00023 0.00239 0.00138 0.00389 1.80362 A21 1.78583 0.00013 0.00174 0.00015 0.00202 1.78785 A22 2.01988 -0.00025 -0.00082 -0.00027 -0.00111 2.01878 A23 2.01531 -0.00010 -0.00045 0.00098 0.00052 2.01583 A24 1.80278 -0.00007 -0.00193 -0.00290 -0.00468 1.79810 A25 1.91801 -0.00028 -0.00673 0.00035 -0.00638 1.91163 A26 1.91354 -0.00016 -0.00681 0.00202 -0.00479 1.90875 D1 -3.06039 -0.00028 0.00925 0.00387 0.01297 -3.04742 D2 0.10849 -0.00002 0.01014 0.00318 0.01346 0.12195 D3 0.26051 0.00005 0.06923 -0.00457 0.06461 0.32511 D4 -1.88738 0.00010 0.06514 -0.00375 0.06123 -1.82615 D5 2.34090 -0.00000 0.06702 -0.00386 0.06322 2.40412 D6 -2.90844 -0.00020 0.06793 -0.00387 0.06411 -2.84433 D7 1.22687 -0.00015 0.06384 -0.00305 0.06073 1.28760 D8 -0.82804 -0.00025 0.06572 -0.00316 0.06272 -0.76532 D9 -0.29545 0.00008 -0.07023 0.01173 -0.05860 -0.35405 D10 1.82554 0.00022 -0.07334 0.01298 -0.06026 1.76528 D11 -2.38346 0.00029 -0.07462 0.01358 -0.06105 -2.44450 D12 -2.94532 0.00002 -0.01052 0.00399 -0.00660 -2.95192 D13 -0.86114 0.00004 -0.00925 0.00380 -0.00552 -0.86666 D14 1.25092 0.00000 -0.00947 0.00247 -0.00708 1.24384 D15 1.21439 0.00008 -0.01289 0.00434 -0.00848 1.20590 D16 -2.98462 0.00011 -0.01162 0.00416 -0.00740 -2.99202 D17 -0.87256 0.00007 -0.01184 0.00283 -0.00896 -0.88153 D18 -0.87092 -0.00002 -0.00880 0.00262 -0.00615 -0.87707 D19 1.21326 0.00000 -0.00753 0.00244 -0.00507 1.20819 D20 -2.95787 -0.00003 -0.00775 0.00111 -0.00663 -2.96450 D21 -2.97693 0.00001 0.00798 -0.00207 0.00591 -2.97102 D22 1.19130 -0.00005 0.00685 -0.00220 0.00467 1.19597 D23 -0.90324 0.00008 0.00631 -0.00078 0.00551 -0.89773 D24 -3.11913 -0.00018 -0.00175 -0.00731 -0.00905 -3.12818 D25 0.94818 -0.00012 -0.00192 -0.00832 -0.01035 0.93783 D26 -0.91948 -0.00015 -0.00155 -0.00568 -0.00714 -0.92663 D27 2.27119 -0.00047 -0.07680 -0.01440 -0.09111 2.18008 D28 0.06251 -0.00063 -0.07698 -0.01590 -0.09290 -0.03039 D29 -2.15723 -0.00028 -0.07439 -0.01472 -0.08919 -2.24642 D30 -2.36544 -0.00004 0.06623 -0.00193 0.06419 -2.30125 D31 -0.17017 0.00014 0.06612 -0.00063 0.06552 -0.10466 D32 2.05244 -0.00030 0.06331 -0.00259 0.06080 2.11324 Item Value Threshold Converged? Maximum Force 0.000787 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.166307 0.001800 NO RMS Displacement 0.038229 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207510 0.000000 3 O 2.229486 1.350503 0.000000 4 C 2.398252 1.536102 2.468082 0.000000 5 O 2.679480 2.401165 3.619859 1.398853 0.000000 6 C 3.324073 2.503597 3.106638 1.537151 2.437835 7 O 4.584558 3.737066 4.305009 2.392792 2.913036 8 P 5.922355 5.146603 5.627619 3.927414 4.343996 9 O 7.142164 6.332384 6.815677 4.965608 5.212546 10 O 5.849671 5.363432 6.055976 4.322308 4.455537 11 O 6.199239 5.330555 5.456944 4.442759 5.245614 12 H 3.022065 1.920288 0.972182 2.443215 3.754109 13 H 3.185379 2.169662 2.665525 1.100847 2.036851 14 H 2.091913 2.275294 3.615687 1.910152 0.977333 15 H 3.640080 2.687681 2.794202 2.195996 3.382815 16 H 3.283729 2.822736 3.614150 2.159984 2.630871 17 H 6.622163 6.189735 6.953394 5.067702 5.007952 18 H 7.119850 6.202858 6.243760 5.276474 6.078175 6 7 8 9 10 6 C 0.000000 7 O 1.435096 0.000000 8 P 2.653528 1.603724 0.000000 9 O 3.926668 2.597437 1.473881 0.000000 10 O 3.023644 2.527935 1.618811 2.619120 0.000000 11 O 2.998434 2.514431 1.621793 2.619266 2.536540 12 H 2.933460 3.911301 5.217263 6.303993 5.891173 13 H 2.144596 2.530784 4.118059 4.935717 4.868596 14 H 2.908326 3.663638 5.004712 5.988063 4.865431 15 H 1.097453 2.071789 2.972851 4.284502 3.514245 16 H 1.094646 2.086568 2.868625 4.238766 2.608616 17 H 3.884011 3.202817 2.147967 2.614851 0.970838 18 H 3.896204 3.231957 2.148695 2.613816 3.185447 11 12 13 14 15 11 O 0.000000 12 H 4.979659 0.000000 13 H 4.603165 2.296172 0.000000 14 H 5.811325 3.992802 2.744331 0.000000 15 H 2.699731 2.482533 2.563741 3.774922 0.000000 16 H 3.273120 3.687215 3.045860 2.815156 1.786584 17 H 3.236165 6.783332 5.574963 5.431467 4.448388 18 H 0.970864 5.679041 5.306898 6.701810 3.558574 16 17 18 16 H 0.000000 17 H 3.468006 0.000000 18 H 4.232099 3.694410 0.000000 Framework group C1[X(C3H7O7P)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.636083 -0.387657 0.812505 2 6 0 -2.930874 0.256480 0.073691 3 8 0 -3.204628 1.549689 -0.202948 4 6 0 -1.668506 -0.349145 -0.558177 5 8 0 -1.735477 -1.745208 -0.500645 6 6 0 -0.429529 0.202658 0.165205 7 8 0 0.717618 -0.177900 -0.608571 8 15 0 2.208711 0.018983 -0.051965 9 8 0 3.279516 -0.404225 -0.972073 10 8 0 2.175604 -0.735668 1.379802 11 8 0 2.222901 1.587082 0.361649 12 1 0 -2.591063 1.890834 -0.875478 13 1 0 -1.601069 -0.044864 -1.613984 14 1 0 -2.385944 -1.948995 0.199744 15 1 0 -0.458762 1.296562 0.248400 16 1 0 -0.375325 -0.232898 1.168003 17 1 0 2.880366 -1.402627 1.411479 18 1 0 3.018977 2.008389 -0.000760 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1109175 0.4351624 0.4070856 183 basis functions, 360 primitive gaussians, 183 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 791.7647389128 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -986.515325886 A.U. after 12 cycles Convg = 0.5058D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001030475 RMS 0.000357368 Step number 16 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-5.57D-01 RLast= 2.70D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00140 0.00274 0.00700 0.01278 0.02455 Eigenvalues --- 0.03520 0.04334 0.05113 0.05316 0.05533 Eigenvalues --- 0.05611 0.05797 0.06502 0.08370 0.11646 Eigenvalues --- 0.13823 0.14281 0.14579 0.14980 0.15966 Eigenvalues --- 0.16009 0.16820 0.17163 0.18371 0.19519 Eigenvalues --- 0.21617 0.22261 0.23268 0.24163 0.27023 Eigenvalues --- 0.27890 0.29389 0.34084 0.34325 0.34440 Eigenvalues --- 0.36631 0.43170 0.46725 0.51307 0.60177 Eigenvalues --- 0.76808 0.76986 0.80710 0.89165 0.91398 Eigenvalues --- 0.96289 0.98920 1.026111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: -0.025 < 0.000 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 0.04063 1.62899 -0.06868 -0.56825 -0.13738 DIIS coeff's: 0.23486 -0.07106 -0.16295 0.19980 -0.09597 Cosine: 0.519 > 0.000 Length: 1.178 GDIIS step was calculated using 10 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.03215142 RMS(Int)= 0.00049979 Iteration 2 RMS(Cart)= 0.00064921 RMS(Int)= 0.00005867 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00005867 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28186 -0.00016 -0.00007 0.00016 0.00009 2.28195 R2 2.55208 -0.00072 -0.00009 0.00026 0.00017 2.55225 R3 2.90281 0.00001 -0.00013 -0.00037 -0.00050 2.90231 R4 1.83716 0.00034 -0.00130 0.00004 -0.00126 1.83590 R5 2.64345 0.00049 0.00071 -0.00088 -0.00018 2.64327 R6 2.90479 -0.00012 -0.00128 0.00047 -0.00081 2.90399 R7 2.08030 -0.00030 0.00151 -0.00039 0.00112 2.08142 R8 1.84689 -0.00037 -0.00000 -0.00012 -0.00013 1.84676 R9 2.71194 0.00006 -0.00235 0.00061 -0.00174 2.71019 R10 2.07389 -0.00007 0.00051 -0.00038 0.00012 2.07401 R11 2.06858 0.00023 0.00016 -0.00020 -0.00004 2.06854 R12 3.03060 -0.00080 -0.00008 0.00189 0.00181 3.03241 R13 2.78523 0.00009 -0.00066 -0.00011 -0.00076 2.78447 R14 3.05911 -0.00028 -0.00121 0.00079 -0.00041 3.05870 R15 3.06475 -0.00033 -0.00217 -0.00058 -0.00275 3.06199 R16 1.83462 0.00037 -0.00135 0.00017 -0.00118 1.83344 R17 1.83467 0.00032 -0.00141 0.00013 -0.00128 1.83339 A1 2.11503 0.00028 -0.00237 0.00056 -0.00157 2.11346 A2 2.11918 -0.00070 0.00126 -0.00028 0.00123 2.12041 A3 2.04863 0.00041 0.00038 -0.00029 0.00033 2.04896 A4 1.92815 0.00006 0.00155 -0.00043 0.00112 1.92927 A5 1.91475 -0.00024 0.00090 -0.00151 -0.00058 1.91417 A6 1.90422 0.00012 0.00483 0.00245 0.00734 1.91156 A7 1.91334 0.00006 -0.00198 -0.00229 -0.00420 1.90913 A8 1.95789 -0.00011 -0.00192 -0.00077 -0.00273 1.95516 A9 1.89466 0.00011 0.00021 0.00253 0.00269 1.89735 A10 1.87837 0.00007 -0.00237 -0.00046 -0.00271 1.87566 A11 1.84360 0.00016 0.00212 -0.00010 0.00202 1.84562 A12 1.87063 0.00034 -0.00189 0.00086 -0.00103 1.86960 A13 1.95198 -0.00042 -0.00076 0.00039 -0.00036 1.95162 A14 1.90518 0.00011 0.00200 -0.00061 0.00139 1.90657 A15 1.90338 0.00004 0.00004 0.00014 0.00017 1.90356 A16 1.92713 -0.00021 -0.00119 0.00112 -0.00006 1.92707 A17 1.90549 0.00013 0.00169 -0.00182 -0.00012 1.90537 A18 2.12178 0.00025 -0.00097 -0.00015 -0.00112 2.12066 A19 2.00819 -0.00080 -0.00021 0.00012 -0.00010 2.00809 A20 1.80362 0.00065 -0.00318 0.00317 -0.00001 1.80361 A21 1.78785 0.00083 -0.00314 0.00114 -0.00200 1.78585 A22 2.01878 0.00018 0.00188 -0.00179 0.00008 2.01885 A23 2.01583 0.00025 0.00188 -0.00020 0.00168 2.01751 A24 1.79810 -0.00103 0.00206 -0.00204 0.00002 1.79812 A25 1.91163 0.00007 0.00524 -0.00213 0.00312 1.91475 A26 1.90875 0.00011 0.00546 0.00003 0.00549 1.91424 D1 -3.04742 -0.00064 0.00328 0.00236 0.00554 -3.04188 D2 0.12195 -0.00008 0.00287 0.00285 0.00582 0.12778 D3 0.32511 -0.00011 -0.03982 -0.00875 -0.04858 0.27654 D4 -1.82615 0.00011 -0.04112 -0.00841 -0.04963 -1.87578 D5 2.40412 -0.00008 -0.04026 -0.00796 -0.04819 2.35593 D6 -2.84433 -0.00065 -0.03973 -0.00922 -0.04891 -2.89324 D7 1.28760 -0.00044 -0.04104 -0.00888 -0.04996 1.23764 D8 -0.76532 -0.00063 -0.04018 -0.00843 -0.04852 -0.81384 D9 -0.35405 0.00023 0.02655 0.01086 0.03739 -0.31666 D10 1.76528 0.00014 0.03203 0.01240 0.04448 1.80976 D11 -2.44450 0.00024 0.02822 0.01301 0.04121 -2.40329 D12 -2.95192 -0.00011 -0.01218 0.00154 -0.01066 -2.96258 D13 -0.86666 -0.00009 -0.01378 0.00249 -0.01131 -0.87797 D14 1.24384 -0.00012 -0.01078 0.00005 -0.01076 1.23308 D15 1.20590 0.00019 -0.01552 0.00226 -0.01322 1.19268 D16 -2.99202 0.00021 -0.01712 0.00321 -0.01387 -3.00589 D17 -0.88153 0.00017 -0.01412 0.00077 -0.01332 -0.89484 D18 -0.87707 0.00007 -0.01305 -0.00010 -0.01317 -0.89024 D19 1.20819 0.00009 -0.01465 0.00084 -0.01382 1.19436 D20 -2.96450 0.00005 -0.01165 -0.00160 -0.01327 -2.97777 D21 -2.97102 -0.00012 -0.00548 -0.00156 -0.00704 -2.97806 D22 1.19597 0.00016 -0.00348 -0.00262 -0.00610 1.18987 D23 -0.89773 0.00011 -0.00485 -0.00116 -0.00601 -0.90374 D24 -3.12818 -0.00017 -0.00167 -0.00887 -0.01054 -3.13872 D25 0.93783 -0.00038 -0.00148 -0.00908 -0.01057 0.92726 D26 -0.92663 0.00027 -0.00175 -0.00821 -0.00996 -0.93658 D27 2.18008 -0.00075 0.03379 -0.02479 0.00900 2.18908 D28 -0.03039 -0.00034 0.03531 -0.02623 0.00909 -0.02130 D29 -2.24642 0.00003 0.03009 -0.02322 0.00686 -2.23955 D30 -2.30125 0.00008 -0.02987 0.00381 -0.02606 -2.32731 D31 -0.10466 -0.00017 -0.03134 0.00469 -0.02665 -0.13131 D32 2.11324 -0.00057 -0.02613 0.00068 -0.02544 2.08780 Item Value Threshold Converged? Maximum Force 0.001030 0.000450 NO RMS Force 0.000357 0.000300 NO Maximum Displacement 0.115685 0.001800 NO RMS Displacement 0.032205 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207556 0.000000 3 O 2.228623 1.350591 0.000000 4 C 2.398861 1.535839 2.468174 0.000000 5 O 2.672497 2.400384 3.625196 1.398759 0.000000 6 C 3.352188 2.509556 3.087616 1.536723 2.435167 7 O 4.599783 3.740364 4.297621 2.390803 2.900877 8 P 5.948912 5.151488 5.610697 3.926816 4.336771 9 O 7.157889 6.336229 6.810420 4.963887 5.196677 10 O 5.880258 5.361997 6.018354 4.322722 4.460346 11 O 6.240686 5.339179 5.432089 4.438934 5.239549 12 H 3.021353 1.920581 0.971515 2.444863 3.765439 13 H 3.172460 2.166781 2.677935 1.101438 2.039146 14 H 2.079290 2.268882 3.611870 1.911415 0.977266 15 H 3.679771 2.700170 2.772113 2.195412 3.381475 16 H 3.321625 2.825511 3.580680 2.160615 2.634055 17 H 6.649627 6.189600 6.920411 5.072528 5.016573 18 H 7.166129 6.221257 6.234900 5.282883 6.077898 6 7 8 9 10 6 C 0.000000 7 O 1.434173 0.000000 8 P 2.652758 1.604681 0.000000 9 O 3.925631 2.597841 1.473477 0.000000 10 O 3.017315 2.528505 1.618592 2.618659 0.000000 11 O 2.999454 2.512019 1.620337 2.619057 2.535246 12 H 2.897308 3.895427 5.184268 6.291126 5.835861 13 H 2.142616 2.532226 4.118488 4.939720 4.871927 14 H 2.926943 3.670713 5.022655 5.992341 4.900143 15 H 1.097519 2.071165 2.969176 4.284806 3.499331 16 H 1.094624 2.085703 2.869501 4.235771 2.602489 17 H 3.879913 3.207696 2.149476 2.617249 0.970215 18 H 3.905040 3.240367 2.150688 2.620740 3.176457 11 12 13 14 15 11 O 0.000000 12 H 4.923304 0.000000 13 H 4.589631 2.320832 0.000000 14 H 5.835104 3.994456 2.737517 0.000000 15 H 2.696366 2.426209 2.555741 3.794308 0.000000 16 H 3.283298 3.636753 3.046085 2.848200 1.786540 17 H 3.233395 6.736926 5.586641 5.467008 4.435617 18 H 0.970186 5.643010 5.307895 6.728306 3.565907 16 17 18 16 H 0.000000 17 H 3.460336 0.000000 18 H 4.242728 3.682431 0.000000 Framework group C1[X(C3H7O7P)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.668249 -0.393016 0.771107 2 6 0 -2.934781 0.257526 0.066115 3 8 0 -3.181477 1.562127 -0.181379 4 6 0 -1.667961 -0.351897 -0.552409 5 8 0 -1.731031 -1.747154 -0.476187 6 6 0 -0.427485 0.208655 0.160695 7 8 0 0.717249 -0.196328 -0.602474 8 15 0 2.209571 0.013088 -0.051002 9 8 0 3.278788 -0.450883 -0.952468 10 8 0 2.170038 -0.686248 1.408178 11 8 0 2.228942 1.594324 0.302287 12 1 0 -2.551136 1.910489 -0.833418 13 1 0 -1.600968 -0.058600 -1.611963 14 1 0 -2.408687 -1.945488 0.199458 15 1 0 -0.450482 1.304412 0.218446 16 1 0 -0.376519 -0.203664 1.173413 17 1 0 2.874707 -1.350086 1.472021 18 1 0 3.036798 1.998322 -0.051851 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1192126 0.4352486 0.4063828 183 basis functions, 360 primitive gaussians, 183 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 791.9275206219 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -986.515402522 A.U. after 12 cycles Convg = 0.3399D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001460581 RMS 0.000403178 Step number 17 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 1.54D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00147 0.00288 0.00531 0.01257 0.02433 Eigenvalues --- 0.03504 0.04152 0.04953 0.05262 0.05472 Eigenvalues --- 0.05629 0.05807 0.06526 0.08407 0.11642 Eigenvalues --- 0.13689 0.14278 0.14569 0.14963 0.15986 Eigenvalues --- 0.16030 0.16894 0.16983 0.18413 0.20708 Eigenvalues --- 0.21627 0.22388 0.23595 0.23955 0.27194 Eigenvalues --- 0.28172 0.29525 0.34093 0.34370 0.34585 Eigenvalues --- 0.36336 0.42778 0.47056 0.51326 0.59145 Eigenvalues --- 0.76791 0.76986 0.80116 0.87778 0.93418 Eigenvalues --- 0.96081 0.99106 1.041281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 3.05245 -2.34468 -0.06067 -0.41086 0.39374 DIIS coeff's: 0.69700 -0.05952 -0.21256 -0.21343 0.40385 DIIS coeff's: -0.24530 Cosine: 0.217 > 0.000 Length: 4.114 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.01718928 RMS(Int)= 0.00025675 Iteration 2 RMS(Cart)= 0.00021285 RMS(Int)= 0.00017753 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00017753 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28195 -0.00024 -0.00028 0.00066 0.00037 2.28232 R2 2.55225 -0.00073 -0.00271 0.00098 -0.00173 2.55051 R3 2.90231 0.00001 -0.00132 0.00083 -0.00049 2.90183 R4 1.83590 0.00099 0.00057 0.00020 0.00078 1.83667 R5 2.64327 0.00030 -0.00281 -0.00001 -0.00282 2.64045 R6 2.90399 0.00000 0.00239 -0.00034 0.00205 2.90604 R7 2.08142 -0.00034 0.00094 0.00032 0.00126 2.08268 R8 1.84676 -0.00028 0.00028 0.00047 0.00075 1.84751 R9 2.71019 0.00044 -0.00018 0.00092 0.00074 2.71094 R10 2.07401 -0.00007 -0.00038 0.00013 -0.00025 2.07376 R11 2.06854 0.00023 -0.00008 -0.00019 -0.00026 2.06828 R12 3.03241 -0.00146 -0.00172 0.00140 -0.00032 3.03209 R13 2.78447 0.00048 0.00016 0.00017 0.00033 2.78480 R14 3.05870 -0.00010 -0.00200 0.00193 -0.00007 3.05863 R15 3.06199 0.00044 -0.00248 0.00132 -0.00116 3.06083 R16 1.83344 0.00092 0.00013 0.00037 0.00050 1.83394 R17 1.83339 0.00087 0.00016 0.00020 0.00035 1.83374 A1 2.11346 0.00057 -0.00004 -0.00012 0.00066 2.11412 A2 2.12041 -0.00078 0.00177 0.00113 0.00372 2.12413 A3 2.04896 0.00020 -0.00405 -0.00102 -0.00425 2.04472 A4 1.92927 -0.00002 -0.00037 0.00052 0.00015 1.92942 A5 1.91417 -0.00001 0.00253 0.00023 0.00290 1.91708 A6 1.91156 -0.00037 0.00003 0.00070 0.00082 1.91237 A7 1.90913 0.00006 -0.00545 -0.00200 -0.00741 1.90172 A8 1.95516 0.00001 0.00104 -0.00135 -0.00027 1.95489 A9 1.89735 -0.00003 0.00211 0.00269 0.00475 1.90210 A10 1.87566 0.00035 -0.00104 -0.00031 -0.00110 1.87456 A11 1.84562 -0.00023 -0.00170 0.00183 0.00012 1.84575 A12 1.86960 0.00043 -0.00050 0.00053 0.00004 1.86964 A13 1.95162 -0.00037 0.00258 0.00110 0.00369 1.95531 A14 1.90657 0.00007 -0.00064 -0.00046 -0.00110 1.90547 A15 1.90356 -0.00002 0.00186 -0.00225 -0.00038 1.90318 A16 1.92707 -0.00022 -0.00023 -0.00040 -0.00063 1.92644 A17 1.90537 0.00011 -0.00304 0.00144 -0.00160 1.90377 A18 2.12066 0.00040 0.00162 -0.00165 -0.00003 2.12063 A19 2.00809 -0.00058 0.00521 -0.00203 0.00318 2.01127 A20 1.80361 0.00048 0.00060 0.00112 0.00176 1.80537 A21 1.78585 0.00070 -0.00174 0.00016 -0.00154 1.78431 A22 2.01885 0.00005 -0.00360 -0.00021 -0.00385 2.01500 A23 2.01751 0.00011 -0.00301 0.00177 -0.00127 2.01624 A24 1.79812 -0.00067 0.00285 -0.00072 0.00211 1.80023 A25 1.91475 -0.00021 -0.00288 -0.00249 -0.00537 1.90938 A26 1.91424 -0.00026 -0.00161 -0.00157 -0.00318 1.91106 D1 -3.04188 -0.00061 0.00188 -0.00077 0.00090 -3.04097 D2 0.12778 -0.00021 -0.00505 -0.00040 -0.00525 0.12253 D3 0.27654 -0.00002 -0.00199 -0.00633 -0.00839 0.26815 D4 -1.87578 0.00022 -0.00508 -0.00525 -0.01051 -1.88628 D5 2.35593 -0.00002 -0.00129 -0.00412 -0.00535 2.35058 D6 -2.89324 -0.00040 0.00441 -0.00672 -0.00225 -2.89549 D7 1.23764 -0.00017 0.00132 -0.00564 -0.00437 1.23327 D8 -0.81384 -0.00041 0.00511 -0.00451 0.00079 -0.81306 D9 -0.31666 0.00042 0.00882 0.00715 0.01587 -0.30079 D10 1.80976 -0.00005 0.01135 0.00729 0.01876 1.82852 D11 -2.40329 0.00037 0.01251 0.00783 0.02030 -2.38299 D12 -2.96258 -0.00002 0.01875 0.00621 0.02488 -2.93770 D13 -0.87797 0.00001 0.02223 0.00443 0.02658 -0.85139 D14 1.23308 -0.00004 0.01966 0.00664 0.02622 1.25930 D15 1.19268 0.00024 0.01439 0.00634 0.02080 1.21349 D16 -3.00589 0.00027 0.01788 0.00456 0.02251 -2.98339 D17 -0.89484 0.00022 0.01530 0.00677 0.02214 -0.87270 D18 -0.89024 0.00005 0.01180 0.00402 0.01583 -0.87441 D19 1.19436 0.00008 0.01529 0.00224 0.01754 1.21190 D20 -2.97777 0.00003 0.01271 0.00446 0.01717 -2.96060 D21 -2.97806 -0.00006 0.00185 -0.00098 0.00086 -2.97720 D22 1.18987 0.00014 -0.00206 -0.00134 -0.00338 1.18649 D23 -0.90374 0.00015 0.00067 -0.00145 -0.00079 -0.90453 D24 -3.13872 -0.00012 -0.00433 -0.00788 -0.01219 3.13227 D25 0.92726 -0.00018 -0.00353 -0.00715 -0.01068 0.91659 D26 -0.93658 0.00018 -0.00620 -0.00677 -0.01299 -0.94957 D27 2.18908 -0.00075 -0.01644 -0.02442 -0.04084 2.14825 D28 -0.02130 -0.00041 -0.02125 -0.02254 -0.04378 -0.06508 D29 -2.23955 -0.00006 -0.01710 -0.02413 -0.04127 -2.28083 D30 -2.32731 0.00003 0.00393 0.00187 0.00575 -2.32156 D31 -0.13131 -0.00011 0.00735 0.00051 0.00786 -0.12345 D32 2.08780 -0.00050 0.00282 0.00084 0.00371 2.09151 Item Value Threshold Converged? Maximum Force 0.001461 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.050402 0.001800 NO RMS Displacement 0.017174 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207753 0.000000 3 O 2.228393 1.349673 0.000000 4 C 2.401241 1.535581 2.464010 0.000000 5 O 2.678108 2.401418 3.622988 1.397265 0.000000 6 C 3.360159 2.510956 3.082263 1.537808 2.434651 7 O 4.611072 3.739182 4.280383 2.392039 2.912803 8 P 5.963719 5.152107 5.595327 3.927839 4.346274 9 O 7.173772 6.337776 6.794161 4.967158 5.210405 10 O 5.905341 5.369772 6.014063 4.323727 4.466885 11 O 6.250779 5.338037 5.415175 4.441667 5.247702 12 H 3.021497 1.920178 0.971925 2.438566 3.760351 13 H 3.168757 2.161575 2.665767 1.102105 2.041761 14 H 2.083412 2.268230 3.609565 1.910482 0.977662 15 H 3.674701 2.694252 2.761345 2.198901 3.381064 16 H 3.344013 2.839274 3.593571 2.160655 2.624117 17 H 6.656320 6.179084 6.902555 5.050275 4.993625 18 H 7.173689 6.217412 6.214168 5.283462 6.084509 6 7 8 9 10 6 C 0.000000 7 O 1.434566 0.000000 8 P 2.652927 1.604514 0.000000 9 O 3.927932 2.600460 1.473651 0.000000 10 O 3.014231 2.530106 1.618556 2.615605 0.000000 11 O 3.003947 2.509853 1.619722 2.617628 2.536865 12 H 2.885348 3.865477 5.155070 6.260907 5.816875 13 H 2.143218 2.525703 4.112741 4.936325 4.867067 14 H 2.935115 3.692027 5.046009 6.018407 4.927482 15 H 1.097386 2.071131 2.967489 4.288893 3.489007 16 H 1.094486 2.085492 2.869385 4.233714 2.598355 17 H 3.860948 3.191675 2.145931 2.608453 0.970481 18 H 3.908577 3.235326 2.148071 2.615247 3.177950 11 12 13 14 15 11 O 0.000000 12 H 4.894413 0.000000 13 H 4.586432 2.307278 0.000000 14 H 5.854497 3.989921 2.734986 0.000000 15 H 2.698109 2.416210 2.565851 3.795545 0.000000 16 H 3.294199 3.640553 3.045122 2.855878 1.785305 17 H 3.246657 6.704673 5.558249 5.467325 4.419063 18 H 0.970372 5.610020 5.301499 6.745958 3.569898 16 17 18 16 H 0.000000 17 H 3.438791 0.000000 18 H 4.252570 3.699842 0.000000 Framework group C1[X(C3H7O7P)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.685033 -0.381668 0.758696 2 6 0 -2.934795 0.262332 0.065101 3 8 0 -3.163400 1.568977 -0.183969 4 6 0 -1.669054 -0.356513 -0.545588 5 8 0 -1.739747 -1.750068 -0.472404 6 6 0 -0.427054 0.196017 0.173440 7 8 0 0.716498 -0.189790 -0.602072 8 15 0 2.210000 0.014331 -0.052297 9 8 0 3.280314 -0.441424 -0.956932 10 8 0 2.176777 -0.698371 1.400519 11 8 0 2.228971 1.592460 0.311916 12 1 0 -2.520315 1.911209 -0.827364 13 1 0 -1.598283 -0.056226 -1.603630 14 1 0 -2.433293 -1.946339 0.188122 15 1 0 -0.451543 1.290062 0.255424 16 1 0 -0.370469 -0.236762 1.177133 17 1 0 2.859854 -1.386751 1.437561 18 1 0 3.034425 1.997889 -0.046543 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1206468 0.4350344 0.4058497 183 basis functions, 360 primitive gaussians, 183 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 791.8566553504 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -986.515442114 A.U. after 11 cycles Convg = 0.5398D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001744944 RMS 0.000554882 Step number 18 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.48D+00 RLast= 1.08D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00143 0.00197 0.00347 0.01204 0.02422 Eigenvalues --- 0.03342 0.04047 0.04617 0.05214 0.05384 Eigenvalues --- 0.05683 0.05965 0.06656 0.08330 0.11763 Eigenvalues --- 0.13997 0.14307 0.14563 0.14981 0.15978 Eigenvalues --- 0.16056 0.16533 0.17102 0.18385 0.19582 Eigenvalues --- 0.21635 0.22548 0.23677 0.24173 0.26280 Eigenvalues --- 0.29070 0.33053 0.34115 0.34360 0.35763 Eigenvalues --- 0.37816 0.43463 0.50098 0.52341 0.58990 Eigenvalues --- 0.76571 0.76988 0.79592 0.86205 0.95231 Eigenvalues --- 0.97741 1.00398 1.075931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 2.21417 1.54375 -3.61124 -0.25882 0.82983 DIIS coeff's: 0.29751 0.22517 0.07720 -0.24040 -0.17551 DIIS coeff's: 0.53709 -0.43877 Cosine: 0.018 > 0.000 Length: 5.903 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.02497247 RMS(Int)= 0.00086394 Iteration 2 RMS(Cart)= 0.00085330 RMS(Int)= 0.00030426 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00030426 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030426 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28232 -0.00059 0.00055 0.00006 0.00061 2.28293 R2 2.55051 0.00009 -0.00350 0.00133 -0.00216 2.54835 R3 2.90183 0.00008 -0.00138 0.00017 -0.00122 2.90061 R4 1.83667 0.00057 0.00072 0.00052 0.00123 1.83791 R5 2.64045 0.00107 -0.00484 -0.00058 -0.00542 2.63503 R6 2.90604 -0.00053 0.00466 -0.00220 0.00246 2.90850 R7 2.08268 -0.00057 0.00189 0.00080 0.00269 2.08536 R8 1.84751 -0.00058 0.00113 0.00025 0.00138 1.84890 R9 2.71094 0.00039 0.00006 0.00130 0.00135 2.71229 R10 2.07376 -0.00000 -0.00039 -0.00005 -0.00044 2.07332 R11 2.06828 0.00028 -0.00036 -0.00012 -0.00048 2.06780 R12 3.03209 -0.00108 -0.00098 0.00098 -0.00000 3.03209 R13 2.78480 0.00037 0.00056 0.00016 0.00072 2.78552 R14 3.05863 0.00011 -0.00196 0.00191 -0.00005 3.05857 R15 3.06083 0.00066 -0.00391 0.00145 -0.00246 3.05838 R16 1.83394 0.00078 0.00024 0.00051 0.00076 1.83470 R17 1.83374 0.00076 0.00007 0.00045 0.00052 1.83426 A1 2.11412 0.00052 -0.00146 0.00114 0.00112 2.11524 A2 2.12413 -0.00174 0.00496 0.00100 0.00740 2.13153 A3 2.04472 0.00122 -0.00758 -0.00219 -0.00833 2.03639 A4 1.92942 0.00008 -0.00024 0.00053 0.00030 1.92972 A5 1.91708 -0.00040 0.00464 -0.00057 0.00433 1.92141 A6 1.91237 -0.00014 0.00152 -0.00037 0.00121 1.91358 A7 1.90172 0.00039 -0.01154 -0.00074 -0.01242 1.88930 A8 1.95489 0.00009 0.00063 -0.00207 -0.00124 1.95364 A9 1.90210 -0.00013 0.00590 0.00301 0.00883 1.91093 A10 1.87456 0.00023 -0.00227 0.00082 -0.00124 1.87333 A11 1.84575 -0.00016 -0.00096 0.00052 -0.00044 1.84531 A12 1.86964 0.00043 0.00106 -0.00165 -0.00061 1.86903 A13 1.95531 -0.00063 0.00620 -0.00011 0.00612 1.96143 A14 1.90547 0.00005 -0.00167 -0.00131 -0.00295 1.90252 A15 1.90318 0.00008 -0.00072 0.00153 0.00078 1.90395 A16 1.92644 -0.00022 -0.00086 -0.00029 -0.00117 1.92527 A17 1.90377 0.00028 -0.00399 0.00176 -0.00218 1.90160 A18 2.12063 0.00038 0.00109 -0.00130 -0.00021 2.12042 A19 2.01127 -0.00133 0.00623 -0.00180 0.00443 2.01570 A20 1.80537 0.00079 0.00249 0.00159 0.00413 1.80950 A21 1.78431 0.00119 -0.00287 -0.00057 -0.00339 1.78092 A22 2.01500 0.00053 -0.00626 0.00035 -0.00604 2.00896 A23 2.01624 0.00047 -0.00257 0.00144 -0.00124 2.01500 A24 1.80023 -0.00157 0.00380 -0.00103 0.00270 1.80294 A25 1.90938 0.00018 -0.00732 -0.00172 -0.00904 1.90034 A26 1.91106 0.00004 -0.00371 -0.00107 -0.00479 1.90628 D1 -3.04097 -0.00070 0.00916 -0.00393 0.00497 -3.03600 D2 0.12253 -0.00015 -0.00687 -0.00175 -0.00838 0.11415 D3 0.26815 0.00006 -0.00337 -0.00421 -0.00774 0.26041 D4 -1.88628 0.00032 -0.00873 -0.00098 -0.00988 -1.89616 D5 2.35058 -0.00010 -0.00074 -0.00133 -0.00198 2.34860 D6 -2.89549 -0.00046 0.01206 -0.00640 0.00565 -2.88983 D7 1.23327 -0.00020 0.00669 -0.00317 0.00351 1.23678 D8 -0.81306 -0.00062 0.01468 -0.00352 0.01142 -0.80164 D9 -0.30079 0.00040 0.01610 0.00733 0.02323 -0.27756 D10 1.82852 -0.00001 0.02173 0.00504 0.02697 1.85549 D11 -2.38299 0.00024 0.02366 0.00674 0.03042 -2.35257 D12 -2.93770 -0.00033 0.03562 -0.00607 0.02937 -2.90833 D13 -0.85139 -0.00031 0.03899 -0.00532 0.03352 -0.81787 D14 1.25930 -0.00033 0.03698 -0.00406 0.03273 1.29203 D15 1.21349 0.00023 0.02745 -0.00369 0.02385 1.23734 D16 -2.98339 0.00024 0.03081 -0.00293 0.02800 -2.95538 D17 -0.87270 0.00022 0.02880 -0.00167 0.02721 -0.84549 D18 -0.87441 0.00019 0.02114 -0.00669 0.01452 -0.85989 D19 1.21190 0.00021 0.02450 -0.00593 0.01868 1.23058 D20 -2.96060 0.00018 0.02249 -0.00467 0.01788 -2.94271 D21 -2.97720 -0.00011 0.00101 -0.00025 0.00074 -2.97646 D22 1.18649 0.00034 -0.00672 -0.00002 -0.00672 1.17978 D23 -0.90453 0.00009 -0.00085 -0.00297 -0.00381 -0.90835 D24 3.13227 -0.00006 -0.01852 -0.00770 -0.02620 3.10607 D25 0.91659 -0.00047 -0.01631 -0.00820 -0.02453 0.89205 D26 -0.94957 0.00059 -0.02018 -0.00740 -0.02758 -0.97715 D27 2.14825 -0.00095 -0.06319 -0.02721 -0.09039 2.05786 D28 -0.06508 -0.00019 -0.06902 -0.02636 -0.09530 -0.16038 D29 -2.28083 0.00008 -0.06413 -0.02765 -0.09187 -2.37270 D30 -2.32156 0.00013 0.01262 -0.00222 0.01037 -2.31119 D31 -0.12345 -0.00039 0.01677 -0.00404 0.01268 -0.11077 D32 2.09151 -0.00061 0.00954 -0.00344 0.00620 2.09771 Item Value Threshold Converged? Maximum Force 0.001745 0.000450 NO RMS Force 0.000555 0.000300 NO Maximum Displacement 0.109280 0.001800 NO RMS Displacement 0.025020 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208077 0.000000 3 O 2.228354 1.348528 0.000000 4 C 2.405777 1.534938 2.456244 0.000000 5 O 2.688592 2.402217 3.617207 1.394395 0.000000 6 C 3.370096 2.512566 3.077529 1.539113 2.432412 7 O 4.624799 3.737054 4.258662 2.393138 2.924480 8 P 5.981643 5.152534 5.577910 3.928940 4.355477 9 O 7.191895 6.339757 6.777577 4.970681 5.220480 10 O 5.933803 5.376223 6.006290 4.325807 4.479158 11 O 6.268313 5.340215 5.399609 4.446014 5.257702 12 H 3.021913 1.919852 0.972578 2.426862 3.748358 13 H 3.164678 2.152824 2.640733 1.103526 2.046654 14 H 2.091499 2.266256 3.604464 1.908203 0.978394 15 H 3.668612 2.688518 2.754041 2.204226 3.379444 16 H 3.370388 2.855149 3.613066 2.159439 2.608983 17 H 6.634839 6.138849 6.859724 4.997455 4.935636 18 H 7.187868 6.216286 6.194818 5.283942 6.089867 6 7 8 9 10 6 C 0.000000 7 O 1.435283 0.000000 8 P 2.653384 1.604513 0.000000 9 O 3.931289 2.604414 1.474034 0.000000 10 O 3.007533 2.534202 1.618528 2.610911 0.000000 11 O 3.013624 2.505404 1.618423 2.615805 2.538542 12 H 2.873664 3.828381 5.121839 6.229298 5.792316 13 H 2.144456 2.519564 4.107398 4.936507 4.864651 14 H 2.945128 3.716377 5.073835 6.044249 4.966193 15 H 1.097154 2.072134 2.965513 4.297946 3.466927 16 H 1.094234 2.085098 2.870117 4.228786 2.590520 17 H 3.815172 3.156079 2.139927 2.597807 0.970881 18 H 3.916742 3.226125 2.143784 2.607481 3.179722 11 12 13 14 15 11 O 0.000000 12 H 4.864081 0.000000 13 H 4.579025 2.276825 0.000000 14 H 5.882484 3.979877 2.731570 0.000000 15 H 2.704098 2.414232 2.578744 3.797313 0.000000 16 H 3.318962 3.650113 3.043688 2.864941 1.783527 17 H 3.273756 6.647995 5.504170 5.437870 4.379518 18 H 0.970647 5.575659 5.288731 6.769299 3.580850 16 17 18 16 H 0.000000 17 H 3.385890 0.000000 18 H 4.275017 3.737713 0.000000 Framework group C1[X(C3H7O7P)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.704868 -0.368647 0.746580 2 6 0 -2.934346 0.266964 0.067063 3 8 0 -3.143254 1.574459 -0.188560 4 6 0 -1.670220 -0.359916 -0.537122 5 8 0 -1.748296 -1.750701 -0.474189 6 6 0 -0.426372 0.179662 0.191277 7 8 0 0.715292 -0.179938 -0.600764 8 15 0 2.210650 0.015489 -0.052881 9 8 0 3.282069 -0.440700 -0.956611 10 8 0 2.183677 -0.702306 1.397524 11 8 0 2.233050 1.592025 0.312257 12 1 0 -2.486064 1.907711 -0.823345 13 1 0 -1.597226 -0.042623 -1.591525 14 1 0 -2.462991 -1.947597 0.164321 15 1 0 -0.451817 1.270108 0.309711 16 1 0 -0.363601 -0.283904 1.180476 17 1 0 2.810298 -1.443881 1.392784 18 1 0 3.035924 1.994054 -0.056419 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1234703 0.4346842 0.4052799 183 basis functions, 360 primitive gaussians, 183 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 791.8203438671 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -986.515360673 A.U. after 11 cycles Convg = 0.6551D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003627196 RMS 0.001074059 Step number 19 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-9.99D-01 RLast= 1.94D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00152 0.00216 0.00331 0.01192 0.02419 Eigenvalues --- 0.03205 0.03902 0.04515 0.05176 0.05365 Eigenvalues --- 0.05711 0.06043 0.06544 0.08244 0.11758 Eigenvalues --- 0.14073 0.14300 0.14548 0.15017 0.15956 Eigenvalues --- 0.16030 0.16661 0.17116 0.18204 0.19289 Eigenvalues --- 0.21638 0.22603 0.23581 0.24090 0.26287 Eigenvalues --- 0.28980 0.32479 0.34107 0.34330 0.35051 Eigenvalues --- 0.37195 0.43944 0.49616 0.51710 0.58895 Eigenvalues --- 0.76482 0.76987 0.79378 0.83257 0.94443 Eigenvalues --- 0.96981 0.99725 1.027901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.25881 0.43525 0.30593 Cosine: 0.991 > 0.840 Length: 1.012 GDIIS step was calculated using 3 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.04080095 RMS(Int)= 0.00069185 Iteration 2 RMS(Cart)= 0.00092585 RMS(Int)= 0.00000562 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000561 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28293 -0.00129 -0.00057 -0.00038 -0.00095 2.28199 R2 2.54835 0.00124 0.00213 0.00034 0.00247 2.55082 R3 2.90061 0.00033 0.00105 -0.00079 0.00026 2.90087 R4 1.83791 -0.00012 -0.00115 -0.00041 -0.00156 1.83635 R5 2.63503 0.00278 0.00488 -0.00110 0.00379 2.63881 R6 2.90850 -0.00110 -0.00245 -0.00033 -0.00279 2.90571 R7 2.08536 -0.00115 -0.00238 0.00141 -0.00097 2.08439 R8 1.84890 -0.00114 -0.00125 -0.00018 -0.00143 1.84746 R9 2.71229 0.00015 -0.00123 -0.00114 -0.00237 2.70992 R10 2.07332 0.00011 0.00040 0.00009 0.00049 2.07381 R11 2.06780 0.00037 0.00043 0.00003 0.00046 2.06826 R12 3.03209 -0.00045 0.00010 0.00417 0.00426 3.03635 R13 2.78552 0.00002 -0.00064 -0.00049 -0.00113 2.78439 R14 3.05857 0.00047 0.00006 0.00024 0.00030 3.05887 R15 3.05838 0.00105 0.00218 -0.00483 -0.00265 3.05572 R16 1.83470 0.00066 -0.00071 -0.00014 -0.00085 1.83385 R17 1.83426 0.00060 -0.00049 -0.00051 -0.00100 1.83326 A1 2.11524 0.00041 -0.00103 -0.00049 -0.00152 2.11372 A2 2.13153 -0.00363 -0.00662 -0.00007 -0.00669 2.12484 A3 2.03639 0.00321 0.00747 0.00054 0.00802 2.04441 A4 1.92972 0.00018 -0.00027 0.00101 0.00075 1.93046 A5 1.92141 -0.00093 -0.00410 -0.00124 -0.00533 1.91607 A6 1.91358 0.00004 -0.00114 0.00844 0.00730 1.92088 A7 1.88930 0.00098 0.01147 -0.00628 0.00518 1.89449 A8 1.95364 0.00032 0.00101 -0.00398 -0.00295 1.95069 A9 1.91093 -0.00042 -0.00800 0.00416 -0.00385 1.90708 A10 1.87333 0.00007 0.00125 -0.00122 0.00002 1.87334 A11 1.84531 0.00018 0.00029 0.00093 0.00121 1.84652 A12 1.86903 0.00058 0.00044 -0.00075 -0.00031 1.86873 A13 1.96143 -0.00110 -0.00567 0.00022 -0.00545 1.95599 A14 1.90252 0.00015 0.00253 0.00110 0.00363 1.90615 A15 1.90395 0.00012 -0.00046 0.00049 0.00003 1.90398 A16 1.92527 -0.00028 0.00106 -0.00068 0.00039 1.92565 A17 1.90160 0.00052 0.00210 -0.00040 0.00170 1.90329 A18 2.12042 0.00038 0.00016 -0.00205 -0.00189 2.11853 A19 2.01570 -0.00265 -0.00426 -0.00302 -0.00728 2.00842 A20 1.80950 0.00126 -0.00360 0.00568 0.00208 1.81159 A21 1.78092 0.00227 0.00298 0.00010 0.00309 1.78401 A22 2.00896 0.00137 0.00566 -0.00133 0.00434 2.01330 A23 2.01500 0.00104 0.00131 0.00427 0.00558 2.02058 A24 1.80294 -0.00326 -0.00265 -0.00566 -0.00831 1.79463 A25 1.90034 0.00088 0.00834 -0.00200 0.00634 1.90668 A26 1.90628 0.00051 0.00452 0.00335 0.00787 1.91415 D1 -3.03600 -0.00100 -0.00396 0.00645 0.00249 -3.03351 D2 0.11415 -0.00004 0.00781 0.00844 0.01624 0.13040 D3 0.26041 0.00030 0.00831 -0.05690 -0.04861 0.21180 D4 -1.89616 0.00049 0.01054 -0.05677 -0.04622 -1.94238 D5 2.34860 -0.00017 0.00310 -0.05639 -0.05328 2.29532 D6 -2.88983 -0.00065 -0.00350 -0.05891 -0.06243 -2.95226 D7 1.23678 -0.00046 -0.00127 -0.05878 -0.06004 1.17674 D8 -0.80164 -0.00112 -0.00870 -0.05840 -0.06710 -0.86874 D9 -0.27756 0.00040 -0.02207 0.06178 0.03970 -0.23786 D10 1.85549 0.00002 -0.02573 0.06896 0.04324 1.89873 D11 -2.35257 0.00002 -0.02876 0.06767 0.03892 -2.31365 D12 -2.90833 -0.00068 -0.02938 0.00378 -0.02560 -2.93393 D13 -0.81787 -0.00080 -0.03298 0.00403 -0.02895 -0.84682 D14 1.29203 -0.00076 -0.03228 0.00441 -0.02787 1.26416 D15 1.23734 0.00026 -0.02404 0.00212 -0.02192 1.21542 D16 -2.95538 0.00014 -0.02764 0.00237 -0.02528 -2.98066 D17 -0.84549 0.00018 -0.02694 0.00275 -0.02419 -0.86968 D18 -0.85989 0.00055 -0.01561 0.00016 -0.01545 -0.87534 D19 1.23058 0.00042 -0.01921 0.00040 -0.01881 1.21177 D20 -2.94271 0.00047 -0.01851 0.00079 -0.01772 -2.96044 D21 -2.97646 -0.00025 -0.00081 -0.00621 -0.00703 -2.98349 D22 1.17978 0.00066 0.00601 -0.00631 -0.00030 1.17948 D23 -0.90835 0.00013 0.00307 -0.00570 -0.00264 -0.91098 D24 3.10607 0.00005 0.02315 -0.03290 -0.00976 3.09631 D25 0.89205 -0.00095 0.02145 -0.03362 -0.01216 0.87990 D26 -0.97715 0.00144 0.02442 -0.02927 -0.00486 -0.98201 D27 2.05786 -0.00133 0.07949 -0.07346 0.00604 2.06390 D28 -0.16038 0.00020 0.08403 -0.07309 0.01093 -0.14945 D29 -2.37270 0.00046 0.08072 -0.07338 0.00734 -2.36536 D30 -2.31119 0.00023 -0.00944 -0.01267 -0.02211 -2.33330 D31 -0.11077 -0.00080 -0.01180 -0.01380 -0.02560 -0.13636 D32 2.09771 -0.00086 -0.00573 -0.01709 -0.02282 2.07489 Item Value Threshold Converged? Maximum Force 0.003627 0.000450 NO RMS Force 0.001074 0.000300 NO Maximum Displacement 0.121043 0.001800 NO RMS Displacement 0.040946 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207576 0.000000 3 O 2.228133 1.349837 0.000000 4 C 2.401103 1.535076 2.463471 0.000000 5 O 2.669899 2.399460 3.626575 1.396398 0.000000 6 C 3.390570 2.517912 3.060910 1.537637 2.430364 7 O 4.629893 3.742005 4.265422 2.390667 2.907994 8 P 5.996366 5.158234 5.571767 3.928661 4.345430 9 O 7.189867 6.340128 6.784194 4.963265 5.193240 10 O 5.948398 5.371374 5.965500 4.328819 4.486981 11 O 6.307836 5.357383 5.392673 4.447304 5.253877 12 H 3.021403 1.920860 0.971753 2.439509 3.769898 13 H 3.150926 2.156432 2.678050 1.103013 2.045253 14 H 2.065023 2.256530 3.599933 1.910242 0.977634 15 H 3.708728 2.702540 2.732652 2.199249 3.377835 16 H 3.392974 2.850443 3.566592 2.160995 2.618415 17 H 6.641440 6.133582 6.824540 5.004877 4.945537 18 H 7.232389 6.243008 6.205571 5.294256 6.090857 6 7 8 9 10 6 C 0.000000 7 O 1.434028 0.000000 8 P 2.652913 1.606769 0.000000 9 O 3.925880 2.599873 1.473437 0.000000 10 O 3.003732 2.538171 1.618685 2.614136 0.000000 11 O 3.018998 2.509189 1.617018 2.618685 2.529199 12 H 2.844537 3.836935 5.109723 6.240565 5.742980 13 H 2.142812 2.523810 4.111901 4.938098 4.873007 14 H 2.962199 3.715492 5.084071 6.032538 4.997724 15 H 1.097415 2.071268 2.964314 4.295992 3.457095 16 H 1.094477 2.084463 2.870026 4.222494 2.586177 17 H 3.813245 3.165149 2.144152 2.608044 0.970431 18 H 3.928401 3.239936 2.147570 2.621361 3.165695 11 12 13 14 15 11 O 0.000000 12 H 4.832574 0.000000 13 H 4.576076 2.333506 0.000000 14 H 5.904232 3.986096 2.720467 0.000000 15 H 2.709432 2.354572 2.565648 3.817276 0.000000 16 H 3.326856 3.592533 3.045447 2.900250 1.785016 17 H 3.265769 6.611566 5.522265 5.466839 4.371983 18 H 0.970117 5.566391 5.299100 6.793107 3.593061 16 17 18 16 H 0.000000 17 H 3.378691 0.000000 18 H 4.283500 3.724658 0.000000 Framework group C1[X(C3H7O7P)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.723910 -0.378936 0.707403 2 6 0 -2.939008 0.266700 0.055235 3 8 0 -3.131142 1.584978 -0.162220 4 6 0 -1.669521 -0.362611 -0.535381 5 8 0 -1.741997 -1.753678 -0.437354 6 6 0 -0.424964 0.194970 0.174906 7 8 0 0.715281 -0.206770 -0.596380 8 15 0 2.211617 0.007857 -0.051752 9 8 0 3.275876 -0.509386 -0.929721 10 8 0 2.174351 -0.623506 1.438259 11 8 0 2.246976 1.599126 0.233485 12 1 0 -2.466261 1.929975 -0.781264 13 1 0 -1.597545 -0.075881 -1.598040 14 1 0 -2.479285 -1.939129 0.177287 15 1 0 -0.444763 1.290122 0.242525 16 1 0 -0.368178 -0.224307 1.184293 17 1 0 2.797377 -1.365952 1.486729 18 1 0 3.061875 1.978326 -0.131581 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1291092 0.4348166 0.4047991 183 basis functions, 360 primitive gaussians, 183 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 791.9194827322 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -986.515581821 A.U. after 11 cycles Convg = 0.6685D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001949100 RMS 0.000647290 Step number 20 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.27D+00 RLast= 1.80D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00119 0.00161 0.00338 0.01324 0.02443 Eigenvalues --- 0.03321 0.03879 0.04342 0.05289 0.05413 Eigenvalues --- 0.05701 0.06026 0.06615 0.08230 0.11753 Eigenvalues --- 0.14097 0.14273 0.14579 0.14990 0.16010 Eigenvalues --- 0.16023 0.16683 0.17172 0.18175 0.19540 Eigenvalues --- 0.21567 0.22574 0.23335 0.24021 0.26269 Eigenvalues --- 0.28293 0.31092 0.34083 0.34269 0.34570 Eigenvalues --- 0.37154 0.43713 0.49737 0.51328 0.59193 Eigenvalues --- 0.76367 0.76988 0.79054 0.86555 0.96190 Eigenvalues --- 0.96624 1.00603 1.053081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 3.10853 0.56551 -4.64249 -1.18708 1.83464 DIIS coeff's: 2.32273 -0.75909 -0.57049 0.52237 -0.10859 DIIS coeff's: -0.08680 0.00074 Cosine: 0.806 > 0.000 Length: 1.681 GDIIS step was calculated using 12 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.03360314 RMS(Int)= 0.00203444 Iteration 2 RMS(Cart)= 0.00209803 RMS(Int)= 0.00003360 Iteration 3 RMS(Cart)= 0.00001002 RMS(Int)= 0.00003284 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003284 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28199 -0.00022 -0.00103 0.00100 -0.00002 2.28196 R2 2.55082 -0.00006 0.00076 -0.00127 -0.00050 2.55032 R3 2.90087 0.00037 0.00054 0.00036 0.00090 2.90177 R4 1.83635 0.00074 0.00145 -0.00074 0.00071 1.83706 R5 2.63881 0.00166 0.00100 0.00160 0.00260 2.64141 R6 2.90571 -0.00068 -0.00321 0.00087 -0.00233 2.90338 R7 2.08439 -0.00062 0.00107 -0.00061 0.00047 2.08486 R8 1.84746 -0.00042 -0.00034 0.00017 -0.00017 1.84729 R9 2.70992 0.00063 0.00082 0.00030 0.00112 2.71104 R10 2.07381 0.00005 0.00014 0.00000 0.00014 2.07396 R11 2.06826 0.00017 0.00038 -0.00077 -0.00039 2.06787 R12 3.03635 -0.00195 0.00086 0.00057 0.00142 3.03777 R13 2.78439 0.00052 0.00062 -0.00045 0.00017 2.78456 R14 3.05887 0.00034 0.00044 0.00088 0.00132 3.06019 R15 3.05572 0.00166 -0.00261 -0.00019 -0.00281 3.05292 R16 1.83385 0.00100 0.00165 -0.00025 0.00140 1.83525 R17 1.83326 0.00096 0.00136 -0.00052 0.00083 1.83409 A1 2.11372 0.00044 0.00134 -0.00109 0.00012 2.11384 A2 2.12484 -0.00177 -0.00322 -0.00057 -0.00392 2.12092 A3 2.04441 0.00133 0.00226 0.00172 0.00385 2.04826 A4 1.93046 -0.00001 0.00014 0.00015 0.00029 1.93075 A5 1.91607 -0.00013 -0.00133 -0.00095 -0.00223 1.91385 A6 1.92088 -0.00051 0.00171 0.00319 0.00490 1.92578 A7 1.89449 0.00045 -0.00223 -0.00101 -0.00325 1.89124 A8 1.95069 0.00009 -0.00528 -0.00173 -0.00697 1.94371 A9 1.90708 -0.00021 0.00333 0.00200 0.00532 1.91239 A10 1.87334 0.00034 0.00390 -0.00150 0.00243 1.87577 A11 1.84652 -0.00021 -0.00118 0.00116 -0.00002 1.84651 A12 1.86873 0.00053 -0.00092 0.00262 0.00171 1.87044 A13 1.95599 -0.00055 -0.00144 0.00104 -0.00042 1.95557 A14 1.90615 -0.00006 -0.00156 0.00102 -0.00055 1.90560 A15 1.90398 -0.00003 0.00347 -0.00515 -0.00167 1.90231 A16 1.92565 -0.00018 -0.00210 0.00210 0.00000 1.92566 A17 1.90329 0.00029 0.00245 -0.00151 0.00092 1.90421 A18 2.11853 0.00056 0.00048 0.00005 0.00053 2.11906 A19 2.00842 -0.00141 -0.00691 -0.00235 -0.00927 1.99915 A20 1.81159 0.00064 0.00762 0.00267 0.01032 1.82191 A21 1.78401 0.00109 0.00198 0.00136 0.00338 1.78740 A22 2.01330 0.00071 0.00088 0.00070 0.00162 2.01491 A23 2.02058 0.00051 0.00515 0.00218 0.00734 2.02792 A24 1.79463 -0.00150 -0.00854 -0.00462 -0.01316 1.78147 A25 1.90668 0.00035 -0.00222 0.00100 -0.00122 1.90547 A26 1.91415 -0.00007 0.00054 0.00013 0.00066 1.91481 D1 -3.03351 -0.00064 -0.00684 -0.00219 -0.00902 -3.04253 D2 0.13040 -0.00041 -0.00702 -0.00506 -0.01209 0.11831 D3 0.21180 0.00000 -0.03813 -0.00475 -0.04289 0.16891 D4 -1.94238 0.00032 -0.03180 -0.00408 -0.03589 -1.97827 D5 2.29532 -0.00006 -0.03623 -0.00348 -0.03969 2.25563 D6 -2.95226 -0.00020 -0.03786 -0.00187 -0.03975 -2.99201 D7 1.17674 0.00012 -0.03154 -0.00120 -0.03276 1.14399 D8 -0.86874 -0.00026 -0.03597 -0.00060 -0.03656 -0.90530 D9 -0.23786 0.00049 0.06600 0.00623 0.07220 -0.16566 D10 1.89873 -0.00019 0.06365 0.00846 0.07216 1.97089 D11 -2.31365 0.00015 0.06747 0.00682 0.07429 -2.23936 D12 -2.93393 -0.00024 0.00692 0.00732 0.01422 -2.91972 D13 -0.84682 -0.00027 0.00977 0.00328 0.01302 -0.83380 D14 1.26416 -0.00030 0.01079 0.00275 0.01353 1.27769 D15 1.21542 0.00022 0.01090 0.00746 0.01839 1.23381 D16 -2.98066 0.00020 0.01375 0.00343 0.01719 -2.96347 D17 -0.86968 0.00017 0.01478 0.00290 0.01770 -0.85198 D18 -0.87534 0.00021 0.00745 0.00698 0.01443 -0.86091 D19 1.21177 0.00019 0.01030 0.00295 0.01323 1.22501 D20 -2.96044 0.00016 0.01132 0.00242 0.01375 -2.94669 D21 -2.98349 0.00004 -0.00032 0.00759 0.00728 -2.97620 D22 1.17948 0.00041 -0.00000 0.00773 0.00772 1.18720 D23 -0.91098 0.00018 -0.00389 0.01153 0.00764 -0.90334 D24 3.09631 0.00021 -0.03049 -0.00501 -0.03552 3.06079 D25 0.87990 -0.00027 -0.03302 -0.00641 -0.03938 0.84052 D26 -0.98201 0.00080 -0.02673 -0.00269 -0.02946 -1.01147 D27 2.06390 -0.00095 -0.09073 -0.04896 -0.13963 1.92427 D28 -0.14945 -0.00010 -0.08827 -0.04847 -0.13677 -0.28622 D29 -2.36536 -0.00006 -0.08894 -0.04817 -0.13715 -2.50251 D30 -2.33330 0.00005 -0.01796 0.00461 -0.01338 -2.34668 D31 -0.13636 -0.00061 -0.02208 0.00399 -0.01808 -0.15444 D32 2.07489 -0.00052 -0.02420 0.00272 -0.02147 2.05342 Item Value Threshold Converged? Maximum Force 0.001949 0.000450 NO RMS Force 0.000647 0.000300 NO Maximum Displacement 0.160393 0.001800 NO RMS Displacement 0.034177 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207563 0.000000 3 O 2.227962 1.349570 0.000000 4 C 2.398946 1.535552 2.466544 0.000000 5 O 2.659842 2.399081 3.631120 1.397773 0.000000 6 C 3.406628 2.521599 3.052387 1.536401 2.424694 7 O 4.642265 3.744355 4.257384 2.391631 2.913746 8 P 6.015558 5.162842 5.562730 3.929474 4.345032 9 O 7.191567 6.335432 6.777225 4.953188 5.175606 10 O 5.977995 5.376268 5.942795 4.334231 4.497649 11 O 6.350916 5.380961 5.398410 4.463213 5.266774 12 H 3.021990 1.921093 0.972129 2.443766 3.781133 13 H 3.137155 2.154609 2.692463 1.103260 2.050400 14 H 2.044570 2.246517 3.590665 1.911363 0.977546 15 H 3.721656 2.701816 2.716246 2.197914 3.372744 16 H 3.424191 2.860884 3.559855 2.159355 2.603048 17 H 6.571342 6.052632 6.739247 4.919163 4.839738 18 H 7.279158 6.273859 6.224642 5.316547 6.106775 6 7 8 9 10 6 C 0.000000 7 O 1.434621 0.000000 8 P 2.654478 1.607521 0.000000 9 O 3.920736 2.592913 1.473528 0.000000 10 O 3.000311 2.549553 1.619383 2.616144 0.000000 11 O 3.040003 2.512034 1.615534 2.623476 2.515259 12 H 2.817800 3.813933 5.080250 6.222328 5.694846 13 H 2.143750 2.520987 4.111821 4.929633 4.878266 14 H 2.987480 3.747619 5.121632 6.046288 5.061533 15 H 1.097491 2.070636 2.967926 4.303528 3.440174 16 H 1.094270 2.084824 2.868628 4.208469 2.579252 17 H 3.740915 3.117725 2.144459 2.623486 0.971172 18 H 3.953914 3.247364 2.146995 2.630700 3.144979 11 12 13 14 15 11 O 0.000000 12 H 4.807155 0.000000 13 H 4.587700 2.362662 0.000000 14 H 5.954689 3.983104 2.704178 0.000000 15 H 2.734920 2.310905 2.571620 3.833919 0.000000 16 H 3.353137 3.564095 3.044704 2.938285 1.785493 17 H 3.293123 6.515066 5.446589 5.411643 4.317927 18 H 0.970559 5.558712 5.320652 6.843469 3.628932 16 17 18 16 H 0.000000 17 H 3.288896 0.000000 18 H 4.308345 3.764625 0.000000 Framework group C1[X(C3H7O7P)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.746110 -0.375368 0.672953 2 6 0 -2.941522 0.272015 0.047059 3 8 0 -3.116088 1.594990 -0.154438 4 6 0 -1.669471 -0.367543 -0.528068 5 8 0 -1.743137 -1.757539 -0.400576 6 6 0 -0.424413 0.193907 0.175589 7 8 0 0.715735 -0.206709 -0.597526 8 15 0 2.213406 0.004342 -0.052950 9 8 0 3.264581 -0.557358 -0.919441 10 8 0 2.176603 -0.572685 1.459693 11 8 0 2.270978 1.599645 0.195331 12 1 0 -2.430082 1.944400 -0.748024 13 1 0 -1.596809 -0.097633 -1.595331 14 1 0 -2.523119 -1.932190 0.162204 15 1 0 -0.445931 1.289349 0.239060 16 1 0 -0.364013 -0.222235 1.185840 17 1 0 2.692815 -1.394298 1.500331 18 1 0 3.097985 1.957413 -0.165285 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1317600 0.4344133 0.4039339 183 basis functions, 360 primitive gaussians, 183 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 791.7788182120 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -986.515801279 A.U. after 11 cycles Convg = 0.8611D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001772386 RMS 0.000477128 Step number 21 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.48D+01 RLast= 2.99D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00095 0.00162 0.00338 0.01338 0.02459 Eigenvalues --- 0.02887 0.03823 0.04127 0.05363 0.05394 Eigenvalues --- 0.05793 0.06125 0.06242 0.08252 0.11686 Eigenvalues --- 0.13637 0.14227 0.14709 0.14979 0.15987 Eigenvalues --- 0.16090 0.16320 0.17056 0.18086 0.19517 Eigenvalues --- 0.21439 0.21623 0.22823 0.23997 0.25835 Eigenvalues --- 0.26622 0.29492 0.34060 0.34241 0.34415 Eigenvalues --- 0.36752 0.42423 0.47439 0.51322 0.58871 Eigenvalues --- 0.76403 0.76987 0.78888 0.81657 0.91340 Eigenvalues --- 0.96545 0.99266 1.020881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 2.37021 -2.13832 1.42118 -3.00693 2.05634 DIIS coeff's: -0.42556 0.72308 Cosine: 0.858 > 0.560 Length: 1.176 GDIIS step was calculated using 7 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.03883553 RMS(Int)= 0.00279082 Iteration 2 RMS(Cart)= 0.00271214 RMS(Int)= 0.00002923 Iteration 3 RMS(Cart)= 0.00001408 RMS(Int)= 0.00002752 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002752 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28196 0.00019 0.00032 0.00011 0.00043 2.28239 R2 2.55032 -0.00032 -0.00026 -0.00140 -0.00166 2.54866 R3 2.90177 0.00041 0.00269 0.00004 0.00273 2.90450 R4 1.83706 0.00044 0.00174 -0.00043 0.00130 1.83836 R5 2.64141 0.00099 0.00523 -0.00041 0.00482 2.64623 R6 2.90338 -0.00049 -0.00536 0.00135 -0.00401 2.89937 R7 2.08486 -0.00046 -0.00013 -0.00074 -0.00087 2.08399 R8 1.84729 -0.00020 -0.00019 -0.00009 -0.00028 1.84702 R9 2.71104 0.00034 0.00266 -0.00079 0.00187 2.71291 R10 2.07396 0.00012 0.00008 0.00050 0.00058 2.07454 R11 2.06787 0.00007 -0.00035 -0.00014 -0.00049 2.06738 R12 3.03777 -0.00177 -0.00380 0.00044 -0.00335 3.03442 R13 2.78456 0.00020 0.00102 -0.00068 0.00034 2.78490 R14 3.06019 0.00027 0.00127 -0.00007 0.00120 3.06139 R15 3.05292 0.00169 0.00079 -0.00118 -0.00039 3.05253 R16 1.83525 0.00056 0.00223 -0.00017 0.00207 1.83731 R17 1.83409 0.00055 0.00188 -0.00041 0.00147 1.83556 A1 2.11384 0.00021 0.00042 0.00000 0.00047 2.11431 A2 2.12092 -0.00079 -0.00535 0.00043 -0.00489 2.11604 A3 2.04826 0.00058 0.00496 -0.00050 0.00451 2.05276 A4 1.93075 0.00002 0.00016 0.00057 0.00073 1.93148 A5 1.91385 -0.00001 -0.00406 0.00134 -0.00274 1.91111 A6 1.92578 -0.00049 0.00101 0.00085 0.00184 1.92762 A7 1.89124 0.00036 0.00009 -0.00035 -0.00026 1.89097 A8 1.94371 0.00017 -0.00963 0.00182 -0.00777 1.93595 A9 1.91239 -0.00024 0.00651 -0.00295 0.00355 1.91595 A10 1.87577 0.00022 0.00653 -0.00086 0.00573 1.88150 A11 1.84651 -0.00038 -0.00127 -0.00179 -0.00306 1.84345 A12 1.87044 0.00021 0.00311 -0.00068 0.00244 1.87288 A13 1.95557 -0.00022 -0.00176 0.00191 0.00015 1.95572 A14 1.90560 -0.00008 -0.00306 0.00094 -0.00212 1.90348 A15 1.90231 0.00003 -0.00159 -0.00021 -0.00178 1.90053 A16 1.92566 -0.00008 -0.00029 -0.00019 -0.00046 1.92519 A17 1.90421 0.00014 0.00351 -0.00176 0.00175 1.90596 A18 2.11906 0.00052 0.00443 0.00074 0.00517 2.12423 A19 1.99915 -0.00090 -0.01140 -0.00156 -0.01298 1.98617 A20 1.82191 0.00021 0.00827 0.00213 0.01042 1.83233 A21 1.78740 0.00054 0.00280 0.00129 0.00413 1.79153 A22 2.01491 0.00070 0.00478 0.00177 0.00660 2.02152 A23 2.02792 0.00033 0.00707 0.00153 0.00865 2.03657 A24 1.78147 -0.00090 -0.01148 -0.00544 -0.01688 1.76459 A25 1.90547 0.00057 0.00388 0.00247 0.00635 1.91182 A26 1.91481 0.00001 0.00105 0.00067 0.00172 1.91653 D1 -3.04253 -0.00040 -0.02418 -0.00580 -0.02993 -3.07246 D2 0.11831 -0.00045 -0.03363 -0.00228 -0.03596 0.08235 D3 0.16891 -0.00001 -0.03901 -0.00112 -0.04015 0.12876 D4 -1.97827 0.00011 -0.02491 -0.00488 -0.02978 -2.00805 D5 2.25563 -0.00009 -0.03354 -0.00412 -0.03760 2.21803 D6 -2.99201 0.00005 -0.02933 -0.00466 -0.03405 -3.02606 D7 1.14399 0.00016 -0.01524 -0.00842 -0.02368 1.12031 D8 -0.90530 -0.00003 -0.02386 -0.00766 -0.03150 -0.93680 D9 -0.16566 0.00027 0.07748 -0.00256 0.07487 -0.09079 D10 1.97089 -0.00025 0.06946 0.00066 0.07016 2.04105 D11 -2.23936 -0.00002 0.07584 -0.00116 0.07470 -2.16466 D12 -2.91972 -0.00019 0.00771 0.00290 0.01060 -2.90912 D13 -0.83380 -0.00015 0.00676 0.00333 0.01007 -0.82374 D14 1.27769 -0.00017 0.00793 0.00299 0.01092 1.28861 D15 1.23381 0.00004 0.01871 -0.00063 0.01807 1.25188 D16 -2.96347 0.00008 0.01776 -0.00021 0.01754 -2.94593 D17 -0.85198 0.00007 0.01893 -0.00054 0.01839 -0.83359 D18 -0.86091 0.00009 0.01222 0.00245 0.01469 -0.84621 D19 1.22501 0.00013 0.01127 0.00288 0.01416 1.23917 D20 -2.94669 0.00012 0.01245 0.00255 0.01502 -2.93167 D21 -2.97620 0.00030 0.01165 0.01800 0.02964 -2.94656 D22 1.18720 0.00042 0.01282 0.01622 0.02904 1.21624 D23 -0.90334 0.00028 0.00966 0.01862 0.02828 -0.87506 D24 3.06079 0.00059 -0.01990 0.00010 -0.01984 3.04095 D25 0.84052 0.00012 -0.02487 -0.00276 -0.02758 0.81295 D26 -1.01147 0.00085 -0.01595 0.00202 -0.01394 -1.02541 D27 1.92427 -0.00065 -0.09566 -0.06466 -0.16024 1.76403 D28 -0.28622 -0.00013 -0.09052 -0.06550 -0.15609 -0.44231 D29 -2.50251 -0.00030 -0.09396 -0.06443 -0.15840 -2.66091 D30 -2.34668 -0.00020 -0.04679 -0.00003 -0.04682 -2.39351 D31 -0.15444 -0.00073 -0.05477 -0.00009 -0.05485 -0.20930 D32 2.05342 -0.00032 -0.05298 -0.00105 -0.05403 1.99939 Item Value Threshold Converged? Maximum Force 0.001772 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.235281 0.001800 NO RMS Displacement 0.039106 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207790 0.000000 3 O 2.227673 1.348693 0.000000 4 C 2.397211 1.536994 2.470431 0.000000 5 O 2.650696 2.400013 3.635807 1.400324 0.000000 6 C 3.417127 2.522652 3.046049 1.534278 2.418536 7 O 4.651290 3.746413 4.253024 2.392823 2.919564 8 P 6.025562 5.166628 5.565682 3.927335 4.331440 9 O 7.183074 6.324789 6.771171 4.935355 5.146763 10 O 5.993068 5.380098 5.940453 4.332168 4.477587 11 O 6.385096 5.408548 5.426723 4.483888 5.272053 12 H 3.023448 1.921307 0.972818 2.448222 3.792741 13 H 3.125400 2.155332 2.708887 1.102797 2.054762 14 H 2.025753 2.237454 3.581293 1.911372 0.977399 15 H 3.729957 2.699085 2.703751 2.196371 3.367865 16 H 3.444585 2.865528 3.553647 2.155739 2.584850 17 H 6.456827 5.942136 6.645619 4.800798 4.677480 18 H 7.325499 6.318786 6.276395 5.355510 6.126205 6 7 8 9 10 6 C 0.000000 7 O 1.435611 0.000000 8 P 2.657577 1.605746 0.000000 9 O 3.913916 2.580705 1.473705 0.000000 10 O 3.006172 2.558923 1.620019 2.622264 0.000000 11 O 3.056862 2.514658 1.615327 2.630465 2.498331 12 H 2.786528 3.790894 5.060620 6.201602 5.663606 13 H 2.145873 2.521231 4.115424 4.913639 4.880815 14 H 3.008760 3.775128 5.141482 6.045296 5.091206 15 H 1.097798 2.070446 2.983844 4.312836 3.454445 16 H 1.094012 2.085161 2.862476 4.195518 2.576395 17 H 3.657806 3.059877 2.150195 2.663767 0.972265 18 H 3.981705 3.265107 2.148539 2.647255 3.108294 11 12 13 14 15 11 O 0.000000 12 H 4.806532 0.000000 13 H 4.622945 2.399234 0.000000 14 H 5.989606 3.980259 2.684046 0.000000 15 H 2.769608 2.260965 2.580137 3.847921 0.000000 16 H 3.354093 3.527918 3.043463 2.970152 1.786645 17 H 3.319403 6.410291 5.343155 5.295106 4.273152 18 H 0.971335 5.588816 5.383406 6.887794 3.677112 16 17 18 16 H 0.000000 17 H 3.184811 0.000000 18 H 4.309262 3.797838 0.000000 Framework group C1[X(C3H7O7P)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.757613 -0.379499 0.648794 2 6 0 -2.944146 0.273500 0.040007 3 8 0 -3.116931 1.596752 -0.155249 4 6 0 -1.667099 -0.369154 -0.524348 5 8 0 -1.731332 -1.758395 -0.360672 6 6 0 -0.425652 0.207356 0.168801 7 8 0 0.717466 -0.187509 -0.604724 8 15 0 2.214458 0.002018 -0.055622 9 8 0 3.246951 -0.582730 -0.929599 10 8 0 2.177044 -0.557259 1.464335 11 8 0 2.298092 1.594653 0.200896 12 1 0 -2.406649 1.956985 -0.713914 13 1 0 -1.599343 -0.122577 -1.597088 14 1 0 -2.547487 -1.925744 0.150399 15 1 0 -0.456055 1.303338 0.224111 16 1 0 -0.359009 -0.202321 1.181019 17 1 0 2.553415 -1.453340 1.490463 18 1 0 3.150226 1.935075 -0.117652 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1340937 0.4342588 0.4035817 183 basis functions, 360 primitive gaussians, 183 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 791.7637788910 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -986.516036357 A.U. after 12 cycles Convg = 0.3900D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000954779 RMS 0.000286019 Step number 22 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.99D+00 RLast= 3.39D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00116 0.00165 0.00339 0.01177 0.01391 Eigenvalues --- 0.02547 0.03757 0.04171 0.04919 0.05408 Eigenvalues --- 0.05694 0.05913 0.06305 0.08267 0.11747 Eigenvalues --- 0.13604 0.14211 0.14531 0.15048 0.15930 Eigenvalues --- 0.16029 0.16187 0.17122 0.18138 0.19374 Eigenvalues --- 0.21446 0.22465 0.23210 0.24052 0.26034 Eigenvalues --- 0.27433 0.29559 0.34076 0.34254 0.34423 Eigenvalues --- 0.36466 0.42466 0.47430 0.51353 0.59046 Eigenvalues --- 0.76357 0.76986 0.79422 0.79793 0.90761 Eigenvalues --- 0.96418 0.98917 1.022601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.782 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.53952 -0.53952 Cosine: 0.995 > 0.970 Length: 1.005 GDIIS step was calculated using 2 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.04524301 RMS(Int)= 0.00151309 Iteration 2 RMS(Cart)= 0.00155269 RMS(Int)= 0.00001112 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00001105 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001105 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28239 0.00025 0.00023 0.00009 0.00033 2.28272 R2 2.54866 -0.00031 -0.00089 -0.00094 -0.00184 2.54683 R3 2.90450 0.00017 0.00147 0.00074 0.00221 2.90671 R4 1.83836 -0.00021 0.00070 -0.00012 0.00059 1.83895 R5 2.64623 -0.00010 0.00260 0.00077 0.00337 2.64960 R6 2.89937 0.00009 -0.00216 -0.00032 -0.00248 2.89688 R7 2.08399 -0.00005 -0.00047 -0.00057 -0.00104 2.08294 R8 1.84702 0.00014 -0.00015 0.00004 -0.00010 1.84691 R9 2.71291 -0.00027 0.00101 0.00017 0.00118 2.71409 R10 2.07454 0.00000 0.00031 -0.00015 0.00016 2.07470 R11 2.06738 0.00004 -0.00026 0.00032 0.00006 2.06744 R12 3.03442 -0.00027 -0.00181 -0.00230 -0.00411 3.03031 R13 2.78490 -0.00039 0.00018 -0.00038 -0.00020 2.78470 R14 3.06139 0.00015 0.00065 0.00069 0.00134 3.06273 R15 3.05253 0.00095 -0.00021 0.00242 0.00221 3.05474 R16 1.83731 -0.00023 0.00111 0.00006 0.00117 1.83848 R17 1.83556 -0.00017 0.00079 0.00010 0.00089 1.83645 A1 2.11431 -0.00011 0.00025 0.00036 0.00061 2.11492 A2 2.11604 0.00027 -0.00264 -0.00113 -0.00377 2.11226 A3 2.05276 -0.00016 0.00243 0.00080 0.00322 2.05599 A4 1.93148 0.00006 0.00039 0.00073 0.00112 1.93261 A5 1.91111 -0.00002 -0.00148 -0.00106 -0.00254 1.90857 A6 1.92762 0.00005 0.00099 0.00038 0.00135 1.92896 A7 1.89097 0.00003 -0.00014 0.00113 0.00097 1.89195 A8 1.93595 0.00006 -0.00419 -0.00117 -0.00536 1.93059 A9 1.91595 -0.00004 0.00192 -0.00034 0.00159 1.91754 A10 1.88150 -0.00009 0.00309 0.00114 0.00423 1.88574 A11 1.84345 0.00006 -0.00165 0.00106 -0.00059 1.84285 A12 1.87288 -0.00015 0.00132 0.00012 0.00144 1.87432 A13 1.95572 0.00028 0.00008 0.00140 0.00148 1.95720 A14 1.90348 -0.00003 -0.00114 0.00012 -0.00102 1.90245 A15 1.90053 -0.00006 -0.00096 -0.00169 -0.00265 1.89788 A16 1.92519 0.00010 -0.00025 0.00087 0.00062 1.92582 A17 1.90596 -0.00013 0.00094 -0.00079 0.00016 1.90612 A18 2.12423 0.00006 0.00279 0.00181 0.00460 2.12884 A19 1.98617 0.00027 -0.00700 -0.00020 -0.00721 1.97895 A20 1.83233 -0.00041 0.00562 -0.00102 0.00462 1.83695 A21 1.79153 -0.00034 0.00223 -0.00050 0.00176 1.79329 A22 2.02152 0.00017 0.00356 0.00250 0.00609 2.02761 A23 2.03657 -0.00010 0.00467 0.00017 0.00486 2.04143 A24 1.76459 0.00032 -0.00911 -0.00144 -0.01053 1.75406 A25 1.91182 0.00035 0.00343 0.00422 0.00765 1.91947 A26 1.91653 0.00006 0.00093 0.00051 0.00144 1.91797 D1 -3.07246 0.00013 -0.01615 -0.01133 -0.02747 -3.09993 D2 0.08235 -0.00018 -0.01940 -0.01434 -0.03375 0.04860 D3 0.12876 -0.00005 -0.02166 0.00305 -0.01861 0.11015 D4 -2.00805 -0.00014 -0.01607 0.00496 -0.01110 -2.01915 D5 2.21803 -0.00008 -0.02029 0.00269 -0.01759 2.20044 D6 -3.02606 0.00026 -0.01837 0.00607 -0.01230 -3.03836 D7 1.12031 0.00016 -0.01278 0.00799 -0.00479 1.11552 D8 -0.93680 0.00022 -0.01699 0.00572 -0.01128 -0.94807 D9 -0.09079 -0.00020 0.04039 -0.00551 0.03487 -0.05592 D10 2.04105 -0.00011 0.03785 -0.00651 0.03136 2.07241 D11 -2.16466 -0.00021 0.04030 -0.00604 0.03427 -2.13039 D12 -2.90912 -0.00002 0.00572 -0.00540 0.00032 -2.90880 D13 -0.82374 -0.00002 0.00543 -0.00657 -0.00114 -0.82488 D14 1.28861 -0.00003 0.00589 -0.00657 -0.00068 1.28792 D15 1.25188 -0.00007 0.00975 -0.00354 0.00621 1.25808 D16 -2.94593 -0.00008 0.00946 -0.00471 0.00475 -2.94118 D17 -0.83359 -0.00008 0.00992 -0.00471 0.00521 -0.82838 D18 -0.84621 0.00000 0.00793 -0.00314 0.00479 -0.84142 D19 1.23917 -0.00000 0.00764 -0.00432 0.00333 1.24250 D20 -2.93167 -0.00001 0.00810 -0.00432 0.00379 -2.92788 D21 -2.94656 0.00053 0.01599 0.02904 0.04503 -2.90153 D22 1.21624 0.00031 0.01567 0.02825 0.04392 1.26016 D23 -0.87506 0.00045 0.01526 0.02974 0.04500 -0.83006 D24 3.04095 0.00087 -0.01071 0.02022 0.00950 3.05045 D25 0.81295 0.00078 -0.01488 0.01792 0.00306 0.81601 D26 -1.02541 0.00067 -0.00752 0.01995 0.01243 -1.01298 D27 1.76403 -0.00011 -0.08645 -0.02471 -0.11112 1.65291 D28 -0.44231 -0.00026 -0.08421 -0.02537 -0.10961 -0.55191 D29 -2.66091 -0.00048 -0.08546 -0.02603 -0.11151 -2.77242 D30 -2.39351 -0.00056 -0.02526 -0.02673 -0.05200 -2.44551 D31 -0.20930 -0.00053 -0.02960 -0.02727 -0.05685 -0.26615 D32 1.99939 -0.00012 -0.02915 -0.02507 -0.05422 1.94517 Item Value Threshold Converged? Maximum Force 0.000955 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.224278 0.001800 NO RMS Displacement 0.045121 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207963 0.000000 3 O 2.227340 1.347722 0.000000 4 C 2.395909 1.538166 2.473039 0.000000 5 O 2.644241 2.400260 3.637683 1.402108 0.000000 6 C 3.420696 2.523715 3.047859 1.532963 2.414412 7 O 4.653917 3.748763 4.257268 2.393500 2.919826 8 P 6.021631 5.169206 5.583945 3.922156 4.304900 9 O 7.172657 6.318290 6.775433 4.922471 5.122027 10 O 5.980858 5.378607 5.963534 4.317022 4.420763 11 O 6.392660 5.427204 5.468828 4.496661 5.258389 12 H 3.024383 1.921404 0.973128 2.451892 3.799494 13 H 3.119934 2.156676 2.717372 1.102245 2.057004 14 H 2.016082 2.234391 3.577416 1.912477 0.977344 15 H 3.737253 2.702006 2.707688 2.196325 3.365627 16 H 3.449410 2.865410 3.552351 2.153854 2.575785 17 H 6.348345 5.852650 6.591888 4.698305 4.518050 18 H 7.344876 6.353430 6.337702 5.386731 6.128131 6 7 8 9 10 6 C 0.000000 7 O 1.436233 0.000000 8 P 2.659570 1.603573 0.000000 9 O 3.910550 2.572704 1.473601 0.000000 10 O 3.017470 2.562295 1.620728 2.627770 0.000000 11 O 3.056026 2.515649 1.616499 2.635314 2.488917 12 H 2.772671 3.785780 5.071549 6.199685 5.677375 13 H 2.147492 2.523737 4.121073 4.903127 4.874113 14 H 3.017200 3.784524 5.128932 6.032164 5.055709 15 H 1.097883 2.069138 3.004385 4.318758 3.498698 16 H 1.094042 2.086167 2.850465 4.190826 2.574266 17 H 3.605482 3.016905 2.156544 2.702190 0.972884 18 H 3.990801 3.281677 2.150922 2.661625 3.077093 11 12 13 14 15 11 O 0.000000 12 H 4.843628 0.000000 13 H 4.665315 2.422411 0.000000 14 H 5.985023 3.981050 2.675028 0.000000 15 H 2.793668 2.239420 2.584733 3.855741 0.000000 16 H 3.315242 3.507046 3.043513 2.982840 1.786839 17 H 3.335446 6.357943 5.251305 5.154106 4.266937 18 H 0.971807 5.650665 5.454100 6.894995 3.708416 16 17 18 16 H 0.000000 17 H 3.122727 0.000000 18 H 4.271047 3.814033 0.000000 Framework group C1[X(C3H7O7P)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.752479 -0.397882 0.644694 2 6 0 -2.947072 0.267610 0.038383 3 8 0 -3.139281 1.586892 -0.158864 4 6 0 -1.662516 -0.362490 -0.526282 5 8 0 -1.706315 -1.751672 -0.341446 6 6 0 -0.426336 0.234101 0.156296 7 8 0 0.719820 -0.150950 -0.618835 8 15 0 2.214457 0.003258 -0.058724 9 8 0 3.237019 -0.560489 -0.957645 10 8 0 2.171205 -0.602539 1.443906 11 8 0 2.313193 1.584186 0.263746 12 1 0 -2.419499 1.963540 -0.694614 13 1 0 -1.604425 -0.129384 -1.602028 14 1 0 -2.533497 -1.925371 0.149266 15 1 0 -0.468248 1.330171 0.203421 16 1 0 -0.351309 -0.167282 1.171279 17 1 0 2.442859 -1.536671 1.433633 18 1 0 3.187514 1.920432 0.005077 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1386789 0.4343206 0.4038866 183 basis functions, 360 primitive gaussians, 183 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 791.9222069999 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -986.516191283 A.U. after 12 cycles Convg = 0.3976D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001141264 RMS 0.000455421 Step number 23 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.44D+00 RLast= 2.43D-01 DXMaxT set to 7.28D-01 Eigenvalues --- 0.00122 0.00171 0.00338 0.00697 0.01344 Eigenvalues --- 0.02592 0.03772 0.04155 0.04717 0.05407 Eigenvalues --- 0.05668 0.05937 0.06465 0.08290 0.11760 Eigenvalues --- 0.13808 0.14227 0.14515 0.15075 0.15998 Eigenvalues --- 0.16042 0.16323 0.17144 0.18122 0.19354 Eigenvalues --- 0.21381 0.22579 0.23830 0.24081 0.26164 Eigenvalues --- 0.28868 0.30963 0.34092 0.34310 0.34547 Eigenvalues --- 0.36560 0.42950 0.48150 0.51378 0.59535 Eigenvalues --- 0.76352 0.76986 0.79245 0.84141 0.91795 Eigenvalues --- 0.96398 0.98890 1.025731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.799 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.74365 -0.74365 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.06570279 RMS(Int)= 0.00145794 Iteration 2 RMS(Cart)= 0.00202389 RMS(Int)= 0.00000528 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000520 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000520 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28272 0.00027 0.00024 0.00009 0.00034 2.28305 R2 2.54683 -0.00005 -0.00136 -0.00038 -0.00175 2.54508 R3 2.90671 -0.00005 0.00165 0.00041 0.00206 2.90877 R4 1.83895 -0.00051 0.00044 -0.00008 0.00036 1.83931 R5 2.64960 -0.00089 0.00251 -0.00001 0.00250 2.65210 R6 2.89688 0.00038 -0.00185 -0.00006 -0.00191 2.89497 R7 2.08294 0.00024 -0.00078 -0.00058 -0.00136 2.08158 R8 1.84691 0.00025 -0.00008 -0.00013 -0.00021 1.84670 R9 2.71409 -0.00072 0.00087 -0.00070 0.00018 2.71426 R10 2.07470 -0.00001 0.00012 0.00003 0.00015 2.07485 R11 2.06744 -0.00004 0.00004 0.00029 0.00033 2.06777 R12 3.03031 0.00113 -0.00305 -0.00145 -0.00450 3.02581 R13 2.78470 -0.00058 -0.00015 -0.00027 -0.00042 2.78428 R14 3.06273 -0.00018 0.00100 -0.00023 0.00077 3.06350 R15 3.05474 -0.00023 0.00165 0.00139 0.00304 3.05778 R16 1.83848 -0.00065 0.00087 -0.00012 0.00075 1.83924 R17 1.83645 -0.00058 0.00066 -0.00003 0.00063 1.83708 A1 2.11492 -0.00037 0.00045 -0.00016 0.00029 2.11520 A2 2.11226 0.00114 -0.00281 0.00088 -0.00194 2.11033 A3 2.05599 -0.00077 0.00240 -0.00072 0.00167 2.05765 A4 1.93261 -0.00000 0.00084 -0.00001 0.00083 1.93343 A5 1.90857 0.00015 -0.00189 0.00129 -0.00060 1.90796 A6 1.92896 0.00016 0.00100 -0.00134 -0.00036 1.92861 A7 1.89195 -0.00013 0.00072 0.00148 0.00220 1.89414 A8 1.93059 0.00008 -0.00398 0.00123 -0.00276 1.92783 A9 1.91754 -0.00001 0.00118 -0.00222 -0.00103 1.91651 A10 1.88574 -0.00026 0.00315 -0.00048 0.00266 1.88840 A11 1.84285 0.00002 -0.00044 -0.00126 -0.00170 1.84115 A12 1.87432 -0.00038 0.00107 -0.00034 0.00073 1.87505 A13 1.95720 0.00047 0.00110 0.00077 0.00187 1.95907 A14 1.90245 -0.00003 -0.00076 -0.00043 -0.00119 1.90126 A15 1.89788 -0.00003 -0.00197 -0.00044 -0.00242 1.89547 A16 1.92582 0.00020 0.00046 0.00093 0.00140 1.92721 A17 1.90612 -0.00023 0.00012 -0.00046 -0.00034 1.90578 A18 2.12884 -0.00042 0.00342 0.00061 0.00403 2.13287 A19 1.97895 0.00098 -0.00536 0.00126 -0.00411 1.97484 A20 1.83695 -0.00065 0.00343 -0.00194 0.00149 1.83844 A21 1.79329 -0.00086 0.00131 -0.00127 0.00004 1.79333 A22 2.02761 -0.00030 0.00453 0.00124 0.00578 2.03339 A23 2.04143 -0.00036 0.00361 -0.00092 0.00270 2.04413 A24 1.75406 0.00109 -0.00783 0.00124 -0.00658 1.74747 A25 1.91947 0.00001 0.00569 0.00305 0.00873 1.92820 A26 1.91797 0.00012 0.00107 0.00113 0.00220 1.92017 D1 -3.09993 0.00049 -0.02043 -0.00495 -0.02537 -3.12530 D2 0.04860 0.00016 -0.02510 -0.00538 -0.03049 0.01811 D3 0.11015 -0.00002 -0.01384 0.00648 -0.00736 0.10279 D4 -2.01915 -0.00032 -0.00825 0.00496 -0.00329 -2.02244 D5 2.20044 -0.00002 -0.01308 0.00542 -0.00765 2.19279 D6 -3.03836 0.00031 -0.00915 0.00690 -0.00225 -3.04061 D7 1.11552 0.00001 -0.00356 0.00538 0.00182 1.11734 D8 -0.94807 0.00031 -0.00839 0.00585 -0.00254 -0.95062 D9 -0.05592 -0.00039 0.02593 -0.01646 0.00946 -0.04646 D10 2.07241 -0.00004 0.02332 -0.01648 0.00684 2.07925 D11 -2.13039 -0.00031 0.02548 -0.01772 0.00776 -2.12263 D12 -2.90880 0.00015 0.00024 -0.00637 -0.00614 -2.91494 D13 -0.82488 0.00015 -0.00085 -0.00668 -0.00753 -0.83241 D14 1.28792 0.00014 -0.00051 -0.00705 -0.00756 1.28036 D15 1.25808 -0.00020 0.00462 -0.00792 -0.00331 1.25477 D16 -2.94118 -0.00021 0.00353 -0.00823 -0.00471 -2.94589 D17 -0.82838 -0.00021 0.00387 -0.00861 -0.00474 -0.83312 D18 -0.84142 -0.00008 0.00356 -0.00563 -0.00207 -0.84349 D19 1.24250 -0.00008 0.00248 -0.00595 -0.00346 1.23904 D20 -2.92788 -0.00009 0.00282 -0.00632 -0.00349 -2.93137 D21 -2.90153 0.00061 0.03349 0.03137 0.06485 -2.83668 D22 1.26016 0.00029 0.03266 0.03090 0.06356 1.32372 D23 -0.83006 0.00047 0.03346 0.03117 0.06463 -0.76543 D24 3.05045 0.00089 0.00707 0.02618 0.03324 3.08370 D25 0.81601 0.00111 0.00228 0.02521 0.02749 0.84350 D26 -1.01298 0.00042 0.00924 0.02489 0.03413 -0.97885 D27 1.65291 0.00025 -0.08263 -0.00461 -0.08723 1.56569 D28 -0.55191 -0.00030 -0.08151 -0.00556 -0.08708 -0.63900 D29 -2.77242 -0.00048 -0.08292 -0.00608 -0.08901 -2.86142 D30 -2.44551 -0.00066 -0.03867 -0.02486 -0.06353 -2.50904 D31 -0.26615 -0.00031 -0.04228 -0.02481 -0.06709 -0.33324 D32 1.94517 -0.00007 -0.04032 -0.02283 -0.06315 1.88202 Item Value Threshold Converged? Maximum Force 0.001141 0.000450 NO RMS Force 0.000455 0.000300 NO Maximum Displacement 0.244865 0.001800 NO RMS Displacement 0.065749 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208140 0.000000 3 O 2.226852 1.346797 0.000000 4 C 2.395751 1.539255 2.474456 0.000000 5 O 2.642682 2.401709 3.639200 1.403432 0.000000 6 C 3.420894 2.523470 3.049783 1.531954 2.412331 7 O 4.653367 3.750155 4.262793 2.393387 2.915962 8 P 6.006336 5.167996 5.607669 3.912100 4.263066 9 O 7.161456 6.312915 6.781706 4.911868 5.097860 10 O 5.945219 5.367975 5.997615 4.285907 4.324431 11 O 6.377002 5.436239 5.517027 4.501547 5.222998 12 H 3.024742 1.921261 0.973318 2.453981 3.803652 13 H 3.118731 2.158737 2.722093 1.101526 2.056867 14 H 2.012567 2.233520 3.575638 1.912376 0.977234 15 H 3.743485 2.706072 2.714388 2.196821 3.365679 16 H 3.445395 2.860281 3.548016 2.152219 2.573348 17 H 6.237482 5.769524 6.557169 4.595217 4.340018 18 H 7.340477 6.378744 6.404986 5.411903 6.109495 6 7 8 9 10 6 C 0.000000 7 O 1.436326 0.000000 8 P 2.660487 1.601190 0.000000 9 O 3.908741 2.567027 1.473379 0.000000 10 O 3.034626 2.562188 1.621135 2.632639 0.000000 11 O 3.040778 2.515096 1.618108 2.638696 2.483637 12 H 2.763040 3.786006 5.097396 6.203562 5.715711 13 H 2.148071 2.526827 4.126376 4.895567 4.853399 14 H 3.017031 3.782223 5.089080 6.010523 4.963287 15 H 1.097964 2.067535 3.032819 4.323372 3.572502 16 H 1.094217 2.087368 2.832000 4.190415 2.576567 17 H 3.576028 2.981619 2.163180 2.738583 0.973282 18 H 3.985791 3.299071 2.154126 2.677282 3.045132 11 12 13 14 15 11 O 0.000000 12 H 4.903963 0.000000 13 H 4.714810 2.437988 0.000000 14 H 5.943551 3.981952 2.671406 0.000000 15 H 2.818130 2.225980 2.585849 3.858346 0.000000 16 H 3.238025 3.488473 3.043371 2.982876 1.786831 17 H 3.347373 6.332623 5.152670 4.979527 4.296058 18 H 0.972141 5.735632 5.536054 6.866139 3.737165 16 17 18 16 H 0.000000 17 H 3.097864 0.000000 18 H 4.193870 3.819177 0.000000 Framework group C1[X(C3H7O7P)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.735622 -0.426107 0.653272 2 6 0 -2.948906 0.255377 0.039872 3 8 0 -3.173289 1.567635 -0.163822 4 6 0 -1.654945 -0.351227 -0.531969 5 8 0 -1.666309 -1.740529 -0.333647 6 6 0 -0.427388 0.275106 0.137130 7 8 0 0.722403 -0.096331 -0.639432 8 15 0 2.212163 0.007997 -0.061902 9 8 0 3.232677 -0.496458 -0.997274 10 8 0 2.156681 -0.696507 1.397095 11 8 0 2.317213 1.562041 0.376488 12 1 0 -2.453489 1.964116 -0.685396 13 1 0 -1.610453 -0.128383 -1.609800 14 1 0 -2.489459 -1.927135 0.158886 15 1 0 -0.487019 1.370877 0.172539 16 1 0 -0.341512 -0.113601 1.156366 17 1 0 2.344119 -1.648675 1.322790 18 1 0 3.212763 1.897354 0.201518 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1451266 0.4351098 0.4051529 183 basis functions, 360 primitive gaussians, 183 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 792.4045647565 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -986.516355867 A.U. after 12 cycles Convg = 0.4816D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002511592 RMS 0.000666408 Step number 24 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.48D+00 RLast= 2.31D-01 DXMaxT set to 7.28D-01 Eigenvalues --- 0.00107 0.00188 0.00331 0.00460 0.01339 Eigenvalues --- 0.02636 0.03790 0.04199 0.04581 0.05406 Eigenvalues --- 0.05651 0.05905 0.06481 0.08281 0.11762 Eigenvalues --- 0.13853 0.14245 0.14562 0.15104 0.16014 Eigenvalues --- 0.16097 0.16437 0.17211 0.18118 0.19396 Eigenvalues --- 0.21423 0.22596 0.23948 0.24022 0.26244 Eigenvalues --- 0.28710 0.31166 0.34098 0.34310 0.34605 Eigenvalues --- 0.37042 0.43055 0.48424 0.51408 0.59724 Eigenvalues --- 0.76393 0.76986 0.79202 0.88212 0.95492 Eigenvalues --- 0.96392 0.99373 1.029551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.613 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.72398 0.41705 -2.76873 1.62771 Cosine: 0.746 > 0.710 Length: 2.148 GDIIS step was calculated using 4 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.09123469 RMS(Int)= 0.00216328 Iteration 2 RMS(Cart)= 0.00345419 RMS(Int)= 0.00004257 Iteration 3 RMS(Cart)= 0.00000353 RMS(Int)= 0.00004248 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004248 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28305 0.00017 -0.00008 0.00007 -0.00002 2.28304 R2 2.54508 0.00037 -0.00066 0.00128 0.00062 2.54570 R3 2.90877 -0.00049 -0.00042 -0.00102 -0.00144 2.90733 R4 1.83931 -0.00070 -0.00119 0.00029 -0.00090 1.83841 R5 2.65210 -0.00138 -0.00219 -0.00014 -0.00233 2.64977 R6 2.89497 0.00072 0.00232 0.00026 0.00257 2.89755 R7 2.08158 0.00055 -0.00075 0.00036 -0.00039 2.08119 R8 1.84670 0.00044 0.00018 0.00012 0.00030 1.84701 R9 2.71426 -0.00097 -0.00158 -0.00148 -0.00306 2.71120 R10 2.07485 -0.00010 -0.00065 0.00031 -0.00035 2.07450 R11 2.06777 -0.00010 0.00110 -0.00028 0.00082 2.06860 R12 3.02581 0.00251 -0.00249 0.00336 0.00087 3.02668 R13 2.78428 -0.00058 -0.00107 0.00021 -0.00087 2.78342 R14 3.06350 -0.00047 0.00013 -0.00110 -0.00097 3.06253 R15 3.05778 -0.00152 0.00536 -0.00385 0.00151 3.05929 R16 1.83924 -0.00096 -0.00148 0.00018 -0.00130 1.83793 R17 1.83708 -0.00086 -0.00091 0.00002 -0.00089 1.83619 A1 2.11520 -0.00038 0.00014 -0.00031 -0.00015 2.11505 A2 2.11033 0.00145 0.00225 0.00188 0.00415 2.11448 A3 2.05765 -0.00107 -0.00245 -0.00157 -0.00400 2.05365 A4 1.93343 -0.00002 0.00069 -0.00097 -0.00028 1.93315 A5 1.90796 0.00007 0.00111 0.00195 0.00310 1.91107 A6 1.92861 0.00042 -0.00172 -0.00129 -0.00293 1.92568 A7 1.89414 -0.00031 0.00313 -0.00021 0.00296 1.89710 A8 1.92783 0.00005 0.00453 0.00188 0.00642 1.93426 A9 1.91651 0.00013 -0.00471 -0.00107 -0.00584 1.91067 A10 1.88840 -0.00038 -0.00257 -0.00134 -0.00392 1.88448 A11 1.84115 0.00025 0.00307 -0.00276 0.00031 1.84146 A12 1.87505 -0.00048 -0.00181 -0.00044 -0.00225 1.87280 A13 1.95907 0.00055 0.00281 -0.00065 0.00216 1.96124 A14 1.90126 0.00002 0.00142 -0.00122 0.00019 1.90146 A15 1.89547 -0.00003 -0.00188 0.00141 -0.00046 1.89501 A16 1.92721 0.00022 0.00248 0.00004 0.00251 1.92972 A17 1.90578 -0.00027 -0.00291 0.00085 -0.00207 1.90371 A18 2.13287 -0.00095 -0.00025 -0.00320 -0.00345 2.12942 A19 1.97484 0.00136 0.00992 -0.00327 0.00669 1.98154 A20 1.83844 -0.00059 -0.01061 0.00498 -0.00569 1.83275 A21 1.79333 -0.00123 -0.00469 -0.00043 -0.00526 1.78807 A22 2.03339 -0.00076 0.00039 -0.00076 -0.00047 2.03292 A23 2.04413 -0.00040 -0.00658 0.00351 -0.00315 2.04098 A24 1.74747 0.00151 0.01070 -0.00371 0.00690 1.75437 A25 1.92820 -0.00052 0.00471 -0.00343 0.00128 1.92949 A26 1.92017 0.00013 0.00044 0.00181 0.00225 1.92242 D1 -3.12530 0.00079 -0.00099 0.01068 0.00966 -3.11564 D2 0.01811 0.00052 -0.00205 0.01432 0.01230 0.03041 D3 0.10279 0.00004 0.03879 -0.00100 0.03778 0.14058 D4 -2.02244 -0.00035 0.03343 -0.00380 0.02961 -1.99283 D5 2.19279 0.00005 0.03559 -0.00128 0.03430 2.22709 D6 -3.04061 0.00030 0.03976 -0.00463 0.03514 -3.00547 D7 1.11734 -0.00009 0.03440 -0.00743 0.02697 1.14431 D8 -0.95062 0.00031 0.03656 -0.00491 0.03166 -0.91896 D9 -0.04646 -0.00053 -0.07523 -0.00141 -0.07659 -0.12305 D10 2.07925 0.00007 -0.07347 -0.00052 -0.07402 2.00522 D11 -2.12263 -0.00028 -0.07687 -0.00168 -0.07856 -2.20119 D12 -2.91494 0.00021 -0.02133 -0.00100 -0.02233 -2.93727 D13 -0.83241 0.00019 -0.02315 0.00007 -0.02307 -0.85548 D14 1.28036 0.00021 -0.02403 -0.00011 -0.02414 1.25622 D15 1.25477 -0.00019 -0.02472 -0.00385 -0.02855 1.22622 D16 -2.94589 -0.00021 -0.02654 -0.00277 -0.02929 -2.97518 D17 -0.83312 -0.00019 -0.02742 -0.00296 -0.03036 -0.86348 D18 -0.84349 -0.00014 -0.01995 -0.00282 -0.02279 -0.86627 D19 1.23904 -0.00017 -0.02176 -0.00175 -0.02353 1.21551 D20 -2.93137 -0.00014 -0.02264 -0.00193 -0.02460 -2.95598 D21 -2.83668 0.00060 0.05008 0.02620 0.07629 -2.76039 D22 1.32372 0.00025 0.04885 0.02642 0.07527 1.39899 D23 -0.76543 0.00046 0.05210 0.02449 0.07659 -0.68885 D24 3.08370 0.00065 0.06721 -0.00199 0.06529 -3.13420 D25 0.84350 0.00114 0.06828 -0.00255 0.06564 0.90914 D26 -0.97885 0.00011 0.06158 0.00009 0.06169 -0.91716 D27 1.56569 0.00050 0.07089 -0.06682 0.00388 1.56956 D28 -0.63900 -0.00028 0.06596 -0.06604 0.00003 -0.63897 D29 -2.86142 -0.00046 0.06616 -0.06721 -0.00096 -2.86239 D30 -2.50904 -0.00061 -0.02912 -0.00364 -0.03272 -2.54176 D31 -0.33324 -0.00006 -0.02416 -0.00598 -0.03016 -0.36340 D32 1.88202 -0.00012 -0.01965 -0.00769 -0.02734 1.85467 Item Value Threshold Converged? Maximum Force 0.002512 0.000450 NO RMS Force 0.000666 0.000300 NO Maximum Displacement 0.259995 0.001800 NO RMS Displacement 0.091543 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208132 0.000000 3 O 2.227040 1.347124 0.000000 4 C 2.397813 1.538491 2.471091 0.000000 5 O 2.652204 2.402720 3.636311 1.402199 0.000000 6 C 3.409365 2.521396 3.056801 1.533316 2.417835 7 O 4.641421 3.748418 4.272860 2.391250 2.902682 8 P 5.964818 5.157551 5.637112 3.896747 4.208521 9 O 7.149721 6.315721 6.799914 4.916113 5.086986 10 O 5.861129 5.335614 6.037256 4.233182 4.191383 11 O 6.304406 5.415202 5.559865 4.482888 5.155557 12 H 3.024315 1.921012 0.972843 2.448800 3.795392 13 H 3.131483 2.160115 2.708673 1.101319 2.051511 14 H 2.027498 2.240196 3.582231 1.911632 0.977394 15 H 3.743056 2.714694 2.734381 2.199421 3.372395 16 H 3.415521 2.846272 3.544944 2.153879 2.593247 17 H 6.169369 5.741703 6.588824 4.543810 4.211689 18 H 7.272693 6.365192 6.453968 5.405379 6.053860 6 7 8 9 10 6 C 0.000000 7 O 1.434707 0.000000 8 P 2.656980 1.601652 0.000000 9 O 3.910647 2.572686 1.472921 0.000000 10 O 3.054247 2.556581 1.620624 2.631431 0.000000 11 O 2.998346 2.510789 1.618905 2.636468 2.491016 12 H 2.784555 3.809803 5.161133 6.238660 5.800507 13 H 2.146182 2.530694 4.132345 4.910719 4.813129 14 H 2.992524 3.746680 4.995331 5.970378 4.773733 15 H 1.097780 2.065667 3.062456 4.322955 3.668394 16 H 1.094653 2.088059 2.804428 4.192275 2.588164 17 H 3.612262 2.977994 2.163102 2.738220 0.972592 18 H 3.947593 3.304266 2.156056 2.680701 3.040576 11 12 13 14 15 11 O 0.000000 12 H 5.009390 0.000000 13 H 4.751210 2.409338 0.000000 14 H 5.823127 3.983579 2.691029 0.000000 15 H 2.829917 2.264567 2.576158 3.845665 0.000000 16 H 3.109888 3.505178 3.044298 2.946163 1.785722 17 H 3.353564 6.396540 5.093593 4.802422 4.389493 18 H 0.971668 5.848516 5.592523 6.754776 3.740200 16 17 18 16 H 0.000000 17 H 3.168198 0.000000 18 H 4.068044 3.815030 0.000000 Framework group C1[X(C3H7O7P)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.690766 -0.464613 0.697947 2 6 0 -2.946154 0.232327 0.050328 3 8 0 -3.223395 1.531881 -0.171123 4 6 0 -1.644783 -0.332040 -0.545388 5 8 0 -1.613220 -1.722572 -0.367663 6 6 0 -0.427368 0.329250 0.111616 7 8 0 0.723850 -0.027238 -0.666844 8 15 0 2.205777 0.018940 -0.060999 9 8 0 3.247710 -0.374639 -1.024828 10 8 0 2.126120 -0.843027 1.309069 11 8 0 2.290938 1.520190 0.538876 12 1 0 -2.537620 1.940964 -0.726809 13 1 0 -1.618823 -0.098748 -1.621401 14 1 0 -2.385818 -1.931949 0.193187 15 1 0 -0.508369 1.423785 0.135123 16 1 0 -0.329619 -0.044305 1.135905 17 1 0 2.320919 -1.779853 1.134866 18 1 0 3.192604 1.868926 0.441301 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1518421 0.4373292 0.4081618 183 basis functions, 360 primitive gaussians, 183 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 793.4057118726 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -986.516628586 A.U. after 12 cycles Convg = 0.6776D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002295912 RMS 0.000462863 Step number 25 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.42D+00 RLast= 2.51D-01 DXMaxT set to 7.53D-01 Eigenvalues --- 0.00071 0.00186 0.00345 0.00416 0.01319 Eigenvalues --- 0.02504 0.03601 0.04253 0.04663 0.05387 Eigenvalues --- 0.05484 0.05807 0.06305 0.08246 0.11740 Eigenvalues --- 0.13612 0.14209 0.14628 0.14991 0.15990 Eigenvalues --- 0.16138 0.16322 0.17131 0.18124 0.19334 Eigenvalues --- 0.21459 0.22516 0.22704 0.24040 0.25803 Eigenvalues --- 0.26607 0.29589 0.34088 0.34248 0.34435 Eigenvalues --- 0.37180 0.42365 0.47361 0.51333 0.58854 Eigenvalues --- 0.76450 0.76988 0.78849 0.86364 0.91547 Eigenvalues --- 0.96607 0.99660 1.021431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: -0.269 < 0.670 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 0.68085 3.45539 -5.32679 2.19056 Cosine: 0.887 > 0.710 Length: 0.787 GDIIS step was calculated using 4 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.14324688 RMS(Int)= 0.00597030 Iteration 2 RMS(Cart)= 0.00890308 RMS(Int)= 0.00002050 Iteration 3 RMS(Cart)= 0.00001496 RMS(Int)= 0.00001676 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001676 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28304 -0.00011 0.00034 -0.00014 0.00020 2.28324 R2 2.54570 0.00045 -0.00166 0.00194 0.00028 2.54597 R3 2.90733 -0.00075 0.00206 -0.00351 -0.00145 2.90587 R4 1.83841 -0.00030 0.00013 -0.00073 -0.00060 1.83781 R5 2.64977 -0.00081 0.00120 -0.00145 -0.00024 2.64953 R6 2.89755 0.00052 -0.00136 0.00344 0.00208 2.89963 R7 2.08119 0.00043 -0.00185 0.00159 -0.00026 2.08093 R8 1.84701 0.00028 -0.00052 0.00144 0.00092 1.84793 R9 2.71120 -0.00019 -0.00105 -0.00198 -0.00303 2.70817 R10 2.07450 -0.00015 0.00023 -0.00069 -0.00045 2.07405 R11 2.06860 -0.00012 0.00065 0.00002 0.00066 2.06926 R12 3.02668 0.00230 -0.00541 0.00736 0.00196 3.02864 R13 2.78342 0.00002 -0.00061 -0.00049 -0.00109 2.78232 R14 3.06253 -0.00046 -0.00022 0.00024 0.00002 3.06255 R15 3.05929 -0.00202 0.00420 -0.00436 -0.00015 3.05913 R16 1.83793 -0.00044 0.00021 -0.00070 -0.00049 1.83744 R17 1.83619 -0.00044 0.00031 -0.00077 -0.00045 1.83573 A1 2.11505 -0.00005 -0.00038 0.00094 0.00059 2.11564 A2 2.11448 0.00040 0.00087 0.00074 0.00164 2.11611 A3 2.05365 -0.00035 -0.00055 -0.00170 -0.00222 2.05143 A4 1.93315 -0.00009 0.00022 0.00024 0.00045 1.93360 A5 1.91107 -0.00014 0.00269 -0.00271 -0.00000 1.91107 A6 1.92568 0.00031 -0.00313 0.00289 -0.00020 1.92549 A7 1.89710 -0.00020 0.00382 -0.00157 0.00227 1.89937 A8 1.93426 -0.00002 0.00104 0.00129 0.00234 1.93660 A9 1.91067 0.00016 -0.00486 0.00169 -0.00320 1.90747 A10 1.88448 -0.00012 0.00033 -0.00161 -0.00126 1.88322 A11 1.84146 0.00019 -0.00414 0.00607 0.00193 1.84340 A12 1.87280 -0.00021 -0.00014 -0.00166 -0.00180 1.87100 A13 1.96124 0.00013 0.00194 0.00222 0.00416 1.96539 A14 1.90146 -0.00007 -0.00156 0.00062 -0.00093 1.90052 A15 1.89501 -0.00003 -0.00163 -0.00138 -0.00300 1.89201 A16 1.92972 0.00023 0.00222 0.00188 0.00410 1.93382 A17 1.90371 -0.00005 -0.00075 -0.00162 -0.00236 1.90135 A18 2.12942 -0.00040 0.00366 -0.00668 -0.00302 2.12640 A19 1.98154 0.00016 0.00077 -0.00333 -0.00254 1.97900 A20 1.83275 0.00053 -0.00363 0.00778 0.00414 1.83689 A21 1.78807 -0.00041 -0.00203 -0.00238 -0.00445 1.78363 A22 2.03292 -0.00067 0.00493 -0.00157 0.00334 2.03625 A23 2.04098 0.00026 -0.00117 0.00665 0.00544 2.04642 A24 1.75437 0.00018 0.00023 -0.00721 -0.00702 1.74735 A25 1.92949 -0.00070 0.01023 -0.00739 0.00284 1.93233 A26 1.92242 -0.00012 0.00303 0.00084 0.00388 1.92630 D1 -3.11564 0.00053 -0.02249 0.02366 0.00115 -3.11450 D2 0.03041 0.00060 -0.02561 0.02550 -0.00008 0.03033 D3 0.14058 0.00014 0.00563 0.02274 0.02836 0.16894 D4 -1.99283 0.00005 0.00453 0.02104 0.02556 -1.96727 D5 2.22709 0.00013 0.00358 0.02226 0.02584 2.25292 D6 -3.00547 0.00006 0.00868 0.02090 0.02958 -2.97589 D7 1.14431 -0.00002 0.00758 0.01920 0.02678 1.17109 D8 -0.91896 0.00006 0.00663 0.02041 0.02706 -0.89190 D9 -0.12305 -0.00021 -0.02227 -0.03131 -0.05357 -0.17662 D10 2.00522 0.00008 -0.02361 -0.02866 -0.05228 1.95294 D11 -2.20119 0.00002 -0.02564 -0.02878 -0.05442 -2.25561 D12 -2.93727 0.00014 -0.01282 -0.00828 -0.02109 -2.95836 D13 -0.85548 0.00005 -0.01376 -0.00975 -0.02351 -0.87899 D14 1.25622 0.00003 -0.01452 -0.00992 -0.02444 1.23178 D15 1.22622 0.00013 -0.01487 -0.00767 -0.02253 1.20370 D16 -2.97518 0.00003 -0.01581 -0.00914 -0.02494 -3.00012 D17 -0.86348 0.00001 -0.01657 -0.00931 -0.02587 -0.88935 D18 -0.86627 0.00001 -0.00970 -0.00950 -0.01921 -0.88549 D19 1.21551 -0.00008 -0.01065 -0.01097 -0.02163 1.19388 D20 -2.95598 -0.00010 -0.01141 -0.01114 -0.02256 -2.97853 D21 -2.76039 0.00032 0.08040 0.05921 0.13962 -2.62077 D22 1.39899 0.00031 0.07910 0.05831 0.13741 1.53639 D23 -0.68885 0.00024 0.07969 0.06003 0.13972 -0.54913 D24 -3.13420 -0.00006 0.06261 0.00364 0.06627 -3.06793 D25 0.90914 0.00029 0.05857 0.00197 0.06053 0.96967 D26 -0.91716 0.00008 0.06015 0.00822 0.06836 -0.84880 D27 1.56956 -0.00003 -0.03138 -0.14307 -0.17450 1.39506 D28 -0.63897 -0.00021 -0.03303 -0.14395 -0.17692 -0.81589 D29 -2.86239 -0.00026 -0.03457 -0.14592 -0.18050 -3.04288 D30 -2.54176 -0.00012 -0.07489 0.00316 -0.07172 -2.61348 D31 -0.36340 -0.00006 -0.07624 0.00119 -0.07505 -0.43845 D32 1.85467 -0.00062 -0.07056 -0.00233 -0.07290 1.78178 Item Value Threshold Converged? Maximum Force 0.002296 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 0.540706 0.001800 NO RMS Displacement 0.144006 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208240 0.000000 3 O 2.227630 1.347271 0.000000 4 C 2.398293 1.537721 2.468889 0.000000 5 O 2.655462 2.401973 3.632881 1.402069 0.000000 6 C 3.400162 2.521496 3.068355 1.534419 2.420602 7 O 4.629941 3.747943 4.286725 2.389306 2.889997 8 P 5.900976 5.137696 5.679607 3.863928 4.107187 9 O 7.117502 6.308015 6.824469 4.904637 5.042190 10 O 5.737308 5.277604 6.076171 4.142619 3.971225 11 O 6.204421 5.393644 5.644993 4.455118 5.033839 12 H 3.024688 1.921191 0.972527 2.446163 3.789812 13 H 3.140098 2.161027 2.698119 1.101182 2.049021 14 H 2.037161 2.246421 3.588129 1.913199 0.977883 15 H 3.748714 2.728368 2.763046 2.203153 3.377667 16 H 3.388409 2.833737 3.545115 2.154419 2.606357 17 H 5.907323 5.536947 6.474629 4.307325 3.838335 18 H 7.175095 6.356957 6.560357 5.397205 5.942756 6 7 8 9 10 6 C 0.000000 7 O 1.433103 0.000000 8 P 2.654306 1.602688 0.000000 9 O 3.905369 2.570957 1.472342 0.000000 10 O 3.086865 2.561466 1.620634 2.633662 0.000000 11 O 2.955083 2.507038 1.618824 2.640288 2.483673 12 H 2.806086 3.835427 5.244784 6.286280 5.887996 13 H 2.146100 2.535958 4.132395 4.919043 4.736415 14 H 2.974780 3.716841 4.860696 5.899599 4.510282 15 H 1.097541 2.061932 3.119524 4.330530 3.804572 16 H 1.095005 2.089811 2.763787 4.178009 2.624445 17 H 3.546205 2.901624 2.164861 2.794820 0.972331 18 H 3.912651 3.319194 2.158464 2.703121 3.001339 11 12 13 14 15 11 O 0.000000 12 H 5.175156 0.000000 13 H 4.809527 2.390300 0.000000 14 H 5.644252 3.987221 2.706079 0.000000 15 H 2.897535 2.303918 2.570853 3.840106 0.000000 16 H 2.928047 3.518698 3.045532 2.918777 1.784310 17 H 3.362893 6.327249 4.851994 4.395084 4.419089 18 H 0.971429 6.044750 5.688060 6.577474 3.806282 16 17 18 16 H 0.000000 17 H 3.156831 0.000000 18 H 3.882865 3.834149 0.000000 Framework group C1[X(C3H7O7P)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.624287 -0.528215 0.741204 2 6 0 -2.938714 0.197839 0.060999 3 8 0 -3.297571 1.474126 -0.178699 4 6 0 -1.622401 -0.299072 -0.559472 5 8 0 -1.520214 -1.687187 -0.390672 6 6 0 -0.427169 0.420916 0.078867 7 8 0 0.728774 0.100324 -0.705225 8 15 0 2.194875 0.032878 -0.061326 9 8 0 3.256860 -0.214850 -1.050572 10 8 0 2.076018 -1.026833 1.159060 11 8 0 2.266562 1.419043 0.771740 12 1 0 -2.652047 1.910708 -0.760509 13 1 0 -1.624972 -0.062609 -1.634963 14 1 0 -2.242052 -1.931748 0.222023 15 1 0 -0.547728 1.511773 0.088449 16 1 0 -0.308909 0.067366 1.108456 17 1 0 2.111268 -1.939817 0.826427 18 1 0 3.181877 1.741801 0.812961 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1668558 0.4414046 0.4136274 183 basis functions, 360 primitive gaussians, 183 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 795.3250269529 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -986.516813520 A.U. after 13 cycles Convg = 0.4308D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002275075 RMS 0.000485774 Step number 26 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.95D-01 RLast= 4.46D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00103 0.00185 0.00306 0.00351 0.01320 Eigenvalues --- 0.02509 0.03636 0.04259 0.04904 0.05452 Eigenvalues --- 0.05480 0.05804 0.06291 0.08251 0.11816 Eigenvalues --- 0.13636 0.14234 0.14631 0.15069 0.15986 Eigenvalues --- 0.16140 0.16398 0.17233 0.18122 0.19296 Eigenvalues --- 0.21650 0.22697 0.23353 0.24227 0.25922 Eigenvalues --- 0.26608 0.29645 0.34096 0.34248 0.34452 Eigenvalues --- 0.37236 0.42363 0.47601 0.51404 0.59010 Eigenvalues --- 0.76453 0.77002 0.79091 0.86363 0.91543 Eigenvalues --- 0.96629 0.99633 1.021931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.04693 -0.07719 0.26703 -0.23676 Cosine: 0.993 > 0.710 Length: 0.904 GDIIS step was calculated using 4 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.05118916 RMS(Int)= 0.00085528 Iteration 2 RMS(Cart)= 0.00116302 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000202 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28324 -0.00041 0.00009 -0.00024 -0.00015 2.28309 R2 2.54597 0.00039 -0.00042 0.00051 0.00009 2.54606 R3 2.90587 -0.00070 0.00046 -0.00139 -0.00093 2.90494 R4 1.83781 -0.00002 0.00008 -0.00020 -0.00011 1.83770 R5 2.64953 -0.00060 0.00065 -0.00100 -0.00035 2.64918 R6 2.89963 0.00020 -0.00043 0.00085 0.00041 2.90004 R7 2.08093 0.00022 -0.00032 0.00042 0.00010 2.08103 R8 1.84793 -0.00022 -0.00002 -0.00023 -0.00025 1.84768 R9 2.70817 0.00083 -0.00001 0.00047 0.00046 2.70863 R10 2.07405 -0.00021 0.00003 -0.00052 -0.00049 2.07356 R11 2.06926 -0.00026 0.00008 -0.00072 -0.00064 2.06862 R12 3.02864 0.00228 -0.00100 0.00295 0.00195 3.03059 R13 2.78232 0.00041 -0.00012 0.00012 -0.00001 2.78231 R14 3.06255 -0.00057 0.00021 -0.00100 -0.00079 3.06177 R15 3.05913 -0.00217 0.00067 -0.00289 -0.00223 3.05691 R16 1.83744 0.00021 0.00019 0.00016 0.00035 1.83779 R17 1.83573 -0.00012 0.00016 -0.00031 -0.00015 1.83558 A1 2.11564 -0.00006 0.00010 -0.00100 -0.00091 2.11473 A2 2.11611 -0.00000 -0.00051 0.00091 0.00040 2.11651 A3 2.05143 0.00007 0.00041 0.00008 0.00048 2.05191 A4 1.93360 -0.00024 0.00023 -0.00124 -0.00101 1.93259 A5 1.91107 0.00011 -0.00024 0.00103 0.00079 1.91186 A6 1.92549 0.00020 -0.00000 0.00135 0.00135 1.92683 A7 1.89937 -0.00012 0.00054 0.00062 0.00116 1.90054 A8 1.93660 -0.00039 -0.00074 -0.00211 -0.00284 1.93375 A9 1.90747 0.00010 -0.00022 -0.00053 -0.00075 1.90672 A10 1.88322 0.00011 0.00069 -0.00035 0.00033 1.88355 A11 1.84340 -0.00041 -0.00032 -0.00217 -0.00249 1.84090 A12 1.87100 -0.00018 0.00016 -0.00094 -0.00078 1.87022 A13 1.96539 -0.00022 0.00057 -0.00117 -0.00059 1.96480 A14 1.90052 -0.00022 -0.00033 -0.00242 -0.00275 1.89777 A15 1.89201 0.00013 -0.00070 0.00037 -0.00033 1.89168 A16 1.93382 0.00040 0.00045 0.00497 0.00542 1.93924 A17 1.90135 0.00009 -0.00013 -0.00062 -0.00076 1.90059 A18 2.12640 0.00040 0.00092 0.00125 0.00217 2.12857 A19 1.97900 -0.00014 -0.00129 -0.00152 -0.00282 1.97618 A20 1.83689 -0.00039 0.00072 -0.00214 -0.00142 1.83547 A21 1.78363 0.00096 -0.00004 0.00432 0.00428 1.78790 A22 2.03625 -0.00013 0.00154 -0.00011 0.00143 2.03768 A23 2.04642 -0.00031 0.00099 -0.00030 0.00069 2.04711 A24 1.74735 0.00015 -0.00210 0.00023 -0.00186 1.74549 A25 1.93233 -0.00013 0.00216 0.00104 0.00321 1.93554 A26 1.92630 0.00012 0.00063 0.00232 0.00296 1.92926 D1 -3.11450 0.00034 -0.00625 0.01178 0.00553 -3.10896 D2 0.03033 0.00076 -0.00759 0.01816 0.01057 0.04090 D3 0.16894 0.00013 -0.00155 0.00518 0.00362 0.17256 D4 -1.96727 0.00042 -0.00048 0.00625 0.00578 -1.96149 D5 2.25292 0.00024 -0.00164 0.00552 0.00388 2.25680 D6 -2.97589 -0.00029 -0.00021 -0.00121 -0.00141 -2.97730 D7 1.17109 -0.00001 0.00087 -0.00013 0.00074 1.17183 D8 -0.89190 -0.00018 -0.00029 -0.00087 -0.00116 -0.89306 D9 -0.17662 0.00009 0.00204 -0.00066 0.00138 -0.17524 D10 1.95294 0.00016 0.00141 0.00034 0.00174 1.95468 D11 -2.25561 0.00012 0.00166 -0.00172 -0.00006 -2.25567 D12 -2.95836 0.00015 -0.00177 0.00352 0.00176 -2.95660 D13 -0.87899 0.00007 -0.00219 0.00268 0.00049 -0.87850 D14 1.23178 -0.00010 -0.00221 -0.00053 -0.00274 1.22904 D15 1.20370 0.00014 -0.00098 0.00272 0.00175 1.20545 D16 -3.00012 0.00006 -0.00140 0.00188 0.00048 -2.99964 D17 -0.88935 -0.00011 -0.00142 -0.00133 -0.00275 -0.89210 D18 -0.88549 0.00019 -0.00070 0.00484 0.00413 -0.88135 D19 1.19388 0.00010 -0.00112 0.00399 0.00287 1.19675 D20 -2.97853 -0.00007 -0.00114 0.00078 -0.00036 -2.97890 D21 -2.62077 0.00030 0.01960 0.03544 0.05504 -2.56573 D22 1.53639 0.00059 0.01922 0.03718 0.05640 1.59279 D23 -0.54913 0.00015 0.01954 0.03474 0.05428 -0.49485 D24 -3.06793 -0.00065 0.00901 -0.00046 0.00854 -3.05939 D25 0.96967 -0.00009 0.00736 0.00238 0.00974 0.97941 D26 -0.84880 -0.00045 0.00942 0.00131 0.01073 -0.83807 D27 1.39506 -0.00048 -0.02896 -0.04038 -0.06934 1.32572 D28 -0.81589 0.00012 -0.02892 -0.03652 -0.06544 -0.88133 D29 -3.04288 0.00049 -0.02951 -0.03625 -0.06576 -3.10864 D30 -2.61348 -0.00028 -0.01742 -0.01240 -0.02981 -2.64330 D31 -0.43845 0.00009 -0.01849 -0.01119 -0.02968 -0.46813 D32 1.78178 -0.00016 -0.01755 -0.01133 -0.02888 1.75290 Item Value Threshold Converged? Maximum Force 0.002275 0.000450 NO RMS Force 0.000486 0.000300 NO Maximum Displacement 0.208842 0.001800 NO RMS Displacement 0.051235 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208161 0.000000 3 O 2.227037 1.347318 0.000000 4 C 2.398047 1.537229 2.468858 0.000000 5 O 2.656606 2.402086 3.633220 1.401883 0.000000 6 C 3.398906 2.522452 3.070380 1.534637 2.418272 7 O 4.629045 3.747971 4.287443 2.388989 2.887650 8 P 5.883517 5.132390 5.692382 3.850704 4.066406 9 O 7.105912 6.303188 6.829989 4.895557 5.017089 10 O 5.694329 5.251785 6.078187 4.100584 3.879391 11 O 6.188537 5.403353 5.689633 4.455849 4.992662 12 H 3.023713 1.920542 0.972468 2.445701 3.788919 13 H 3.141648 2.161496 2.699689 1.101233 2.048366 14 H 2.036599 2.244422 3.586238 1.911222 0.977752 15 H 3.746796 2.728996 2.765277 2.202729 3.375391 16 H 3.382313 2.831213 3.543824 2.152330 2.601850 17 H 5.802931 5.446290 6.409410 4.202811 3.683127 18 H 7.157568 6.370384 6.614790 5.402693 5.900064 6 7 8 9 10 6 C 0.000000 7 O 1.433346 0.000000 8 P 2.657024 1.603721 0.000000 9 O 3.905211 2.569456 1.472337 0.000000 10 O 3.093045 2.560557 1.620217 2.634454 0.000000 11 O 2.958535 2.511242 1.617645 2.639815 2.480510 12 H 2.812399 3.838621 5.270604 6.299585 5.904610 13 H 2.146576 2.533922 4.125007 4.911244 4.692603 14 H 2.971946 3.714762 4.820490 5.875130 4.422111 15 H 1.097280 2.061704 3.147346 4.342795 3.846657 16 H 1.094668 2.093563 2.758985 4.177616 2.641556 17 H 3.508243 2.869666 2.166795 2.819632 0.972516 18 H 3.918782 3.330227 2.159356 2.711182 2.986061 11 12 13 14 15 11 O 0.000000 12 H 5.247017 0.000000 13 H 4.835181 2.388527 0.000000 14 H 5.595834 3.984332 2.704103 0.000000 15 H 2.949643 2.313019 2.571832 3.836809 0.000000 16 H 2.888942 3.523467 3.044214 2.913199 1.783342 17 H 3.363180 6.275598 4.739100 4.247044 4.413436 18 H 0.971349 6.131176 5.725180 6.523983 3.862326 16 17 18 16 H 0.000000 17 H 3.145193 0.000000 18 H 3.840803 3.838252 0.000000 Framework group C1[X(C3H7O7P)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.606995 0.550741 0.745433 2 6 0 2.937742 -0.185964 0.060581 3 8 0 3.320823 -1.455402 -0.178251 4 6 0 1.613385 0.286314 -0.560793 5 8 0 1.483641 1.671846 -0.391249 6 6 0 0.429599 -0.453796 0.076387 7 8 0 -0.729635 -0.154937 -0.711863 8 15 0 -2.191055 -0.038057 -0.061853 9 8 0 -3.255299 0.165790 -1.058652 10 8 0 -2.051213 1.086608 1.096022 11 8 0 -2.274485 -1.371559 0.850061 12 1 0 2.688668 -1.900518 -0.768120 13 1 0 1.620473 0.051326 -1.636639 14 1 0 2.201136 1.928017 0.221594 15 1 0 0.569672 -1.542046 0.087107 16 1 0 0.307860 -0.101878 1.105771 17 1 0 -2.017347 1.978879 0.710674 18 1 0 -3.195610 -1.666946 0.938352 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1760253 0.4426917 0.4153409 183 basis functions, 360 primitive gaussians, 183 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 796.0176196273 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -986.516888009 A.U. after 16 cycles Convg = 0.4928D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001785429 RMS 0.000380905 Step number 27 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.52D+00 RLast= 1.61D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00017 0.00184 0.00304 0.00369 0.01320 Eigenvalues --- 0.02126 0.03696 0.04095 0.04376 0.05453 Eigenvalues --- 0.05515 0.06298 0.06499 0.08250 0.12050 Eigenvalues --- 0.13660 0.14384 0.14587 0.15457 0.15995 Eigenvalues --- 0.16140 0.16530 0.18091 0.18885 0.19488 Eigenvalues --- 0.22473 0.22701 0.23955 0.24313 0.25934 Eigenvalues --- 0.28611 0.29728 0.34233 0.34423 0.34453 Eigenvalues --- 0.37414 0.46583 0.47723 0.52281 0.60044 Eigenvalues --- 0.76388 0.77025 0.78930 0.83933 0.91109 Eigenvalues --- 0.96976 0.99143 1.020421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 2.23363 -1.09177 -0.12507 0.38719 -0.40397 Cosine: 0.940 > 0.670 Length: 1.206 GDIIS step was calculated using 5 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.17695671 RMS(Int)= 0.01465267 Iteration 2 RMS(Cart)= 0.02808506 RMS(Int)= 0.00046937 Iteration 3 RMS(Cart)= 0.00048059 RMS(Int)= 0.00001671 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00001670 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28309 -0.00015 -0.00002 -0.00029 -0.00031 2.28278 R2 2.54606 0.00043 -0.00055 0.00133 0.00079 2.54685 R3 2.90494 -0.00077 -0.00055 -0.00452 -0.00506 2.89988 R4 1.83770 0.00011 -0.00009 -0.00032 -0.00041 1.83728 R5 2.64918 0.00013 0.00050 0.00032 0.00082 2.65000 R6 2.90004 0.00023 0.00008 0.00212 0.00220 2.90225 R7 2.08103 0.00019 -0.00047 0.00095 0.00048 2.08151 R8 1.84768 0.00003 -0.00025 -0.00012 -0.00037 1.84731 R9 2.70863 0.00028 0.00016 0.00041 0.00056 2.70919 R10 2.07356 -0.00011 -0.00062 -0.00100 -0.00162 2.07194 R11 2.06862 -0.00012 -0.00054 -0.00135 -0.00189 2.06673 R12 3.03059 0.00168 0.00088 0.00738 0.00827 3.03886 R13 2.78231 0.00037 -0.00035 0.00024 -0.00011 2.78220 R14 3.06177 -0.00034 -0.00068 -0.00183 -0.00250 3.05926 R15 3.05691 -0.00179 -0.00152 -0.00711 -0.00862 3.04828 R16 1.83779 0.00010 0.00064 0.00031 0.00095 1.83874 R17 1.83558 -0.00008 -0.00001 -0.00077 -0.00078 1.83481 A1 2.11473 0.00033 -0.00092 0.00028 -0.00070 2.11404 A2 2.11651 -0.00022 0.00001 -0.00002 -0.00007 2.11644 A3 2.05191 -0.00012 0.00089 -0.00036 0.00047 2.05238 A4 1.93259 -0.00001 -0.00086 -0.00120 -0.00205 1.93054 A5 1.91186 -0.00002 0.00079 0.00048 0.00128 1.91314 A6 1.92683 0.00013 0.00144 0.00261 0.00404 1.93088 A7 1.90054 -0.00008 0.00269 0.00191 0.00459 1.90513 A8 1.93375 -0.00021 -0.00418 -0.00546 -0.00965 1.92411 A9 1.90672 0.00013 -0.00189 0.00046 -0.00145 1.90527 A10 1.88355 0.00005 0.00124 0.00010 0.00130 1.88485 A11 1.84090 0.00021 -0.00349 -0.00059 -0.00408 1.83682 A12 1.87022 -0.00018 -0.00096 -0.00322 -0.00418 1.86604 A13 1.96480 -0.00002 0.00065 -0.00001 0.00063 1.96543 A14 1.89777 0.00000 -0.00401 -0.00392 -0.00792 1.88985 A15 1.89168 0.00010 -0.00182 0.00119 -0.00064 1.89104 A16 1.93924 0.00003 0.00788 0.00589 0.01377 1.95301 A17 1.90059 0.00006 -0.00144 0.00025 -0.00122 1.89937 A18 2.12857 -0.00000 0.00381 0.00146 0.00528 2.13384 A19 1.97618 0.00007 -0.00538 -0.00425 -0.00964 1.96655 A20 1.83547 -0.00052 -0.00066 -0.00657 -0.00723 1.82823 A21 1.78790 0.00037 0.00458 0.00833 0.01291 1.80081 A22 2.03768 0.00012 0.00456 0.00367 0.00821 2.04589 A23 2.04711 -0.00039 0.00266 -0.00155 0.00113 2.04824 A24 1.74549 0.00038 -0.00584 0.00092 -0.00489 1.74059 A25 1.93554 -0.00022 0.00791 0.00231 0.01022 1.94575 A26 1.92926 -0.00007 0.00513 0.00402 0.00914 1.93840 D1 -3.10896 0.00033 -0.00310 0.03004 0.02695 -3.08202 D2 0.04090 0.00060 0.00091 0.04474 0.04565 0.08654 D3 0.17256 0.00007 0.00616 0.00935 0.01551 0.18807 D4 -1.96149 0.00026 0.00992 0.01416 0.02409 -1.93740 D5 2.25680 0.00017 0.00594 0.01135 0.01728 2.27408 D6 -2.97730 -0.00020 0.00213 -0.00535 -0.00322 -2.98053 D7 1.17183 -0.00002 0.00590 -0.00055 0.00536 1.17718 D8 -0.89306 -0.00011 0.00191 -0.00336 -0.00146 -0.89452 D9 -0.17524 0.00007 -0.00336 0.00319 -0.00017 -0.17541 D10 1.95468 0.00009 -0.00375 0.00320 -0.00056 1.95412 D11 -2.25567 0.00011 -0.00597 0.00029 -0.00567 -2.26133 D12 -2.95660 -0.00004 -0.00368 -0.00700 -0.01069 -2.96729 D13 -0.87850 -0.00004 -0.00616 -0.00763 -0.01380 -0.89230 D14 1.22904 0.00003 -0.01031 -0.01001 -0.02032 1.20872 D15 1.20545 0.00003 -0.00286 -0.00571 -0.00856 1.19689 D16 -2.99964 0.00004 -0.00534 -0.00634 -0.01167 -3.01131 D17 -0.89210 0.00011 -0.00948 -0.00872 -0.01820 -0.91030 D18 -0.88135 -0.00003 0.00116 -0.00312 -0.00197 -0.88332 D19 1.19675 -0.00003 -0.00132 -0.00375 -0.00508 1.19167 D20 -2.97890 0.00004 -0.00547 -0.00614 -0.01160 -2.99050 D21 -2.56573 0.00050 0.11518 0.10869 0.22389 -2.34185 D22 1.59279 0.00056 0.11600 0.10990 0.22591 1.81870 D23 -0.49485 0.00040 0.11418 0.10530 0.21945 -0.27540 D24 -3.05939 -0.00054 0.03446 -0.00753 0.02698 -3.03241 D25 0.97941 -0.00035 0.03281 -0.00430 0.02846 1.00788 D26 -0.83807 -0.00073 0.03776 -0.00614 0.03163 -0.80644 D27 1.32572 -0.00015 -0.14546 -0.10849 -0.25398 1.07174 D28 -0.88133 0.00010 -0.14101 -0.10002 -0.24102 -1.12235 D29 -3.10864 0.00023 -0.14270 -0.10100 -0.24369 2.93086 D30 -2.64330 -0.00016 -0.07317 -0.02837 -0.10156 -2.74485 D31 -0.46813 -0.00003 -0.07487 -0.02831 -0.10316 -0.57129 D32 1.75290 0.00018 -0.07194 -0.02384 -0.09577 1.65712 Item Value Threshold Converged? Maximum Force 0.001785 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.788778 0.001800 NO RMS Displacement 0.199204 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207996 0.000000 3 O 2.226828 1.347734 0.000000 4 C 2.395447 1.534551 2.467211 0.000000 5 O 2.657036 2.401279 3.633305 1.402318 0.000000 6 C 3.391188 2.524748 3.076587 1.535803 2.411548 7 O 4.618714 3.747276 4.295182 2.386496 2.870321 8 P 5.787768 5.091224 5.727815 3.780812 3.879033 9 O 7.041004 6.275436 6.853287 4.851859 4.896276 10 O 5.479225 5.105290 6.034640 3.904864 3.489436 11 O 6.085762 5.407905 5.837498 4.424373 4.784382 12 H 3.022047 1.919432 0.972249 2.444489 3.786132 13 H 3.147000 2.162734 2.702818 1.101486 2.047900 14 H 2.034777 2.241086 3.583539 1.908638 0.977555 15 H 3.747816 2.739085 2.780620 2.203557 3.370819 16 H 3.353446 2.817547 3.532754 2.146742 2.592638 17 H 5.362616 5.053979 6.101050 3.775774 3.073547 18 H 7.034112 6.377394 6.791470 5.376440 5.667426 6 7 8 9 10 6 C 0.000000 7 O 1.433643 0.000000 8 P 2.665038 1.608095 0.000000 9 O 3.903627 2.564949 1.472276 0.000000 10 O 3.107082 2.555859 1.618892 2.639869 0.000000 11 O 2.968938 2.524048 1.613082 2.636704 2.470914 12 H 2.840278 3.864324 5.364861 6.364371 5.920746 13 H 2.148749 2.532585 4.080948 4.882365 4.487306 14 H 2.963389 3.697244 4.631454 5.751229 4.039582 15 H 1.096426 2.060855 3.252879 4.392360 3.984235 16 H 1.093667 2.102626 2.740905 4.168845 2.717511 17 H 3.352251 2.752640 2.172871 2.919170 0.973020 18 H 3.935138 3.363345 2.161130 2.738512 2.934975 11 12 13 14 15 11 O 0.000000 12 H 5.506959 0.000000 13 H 4.894411 2.378590 0.000000 14 H 5.356287 3.979111 2.703008 0.000000 15 H 3.156266 2.357007 2.572175 3.832948 0.000000 16 H 2.742289 3.541426 3.041617 2.896477 1.781056 17 H 3.348966 6.018306 4.277599 3.661744 4.354419 18 H 0.970939 6.439108 5.811822 6.245420 4.085080 16 17 18 16 H 0.000000 17 H 3.108924 0.000000 18 H 3.681942 3.840403 0.000000 Framework group C1[X(C3H7O7P)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.518187 0.656028 0.753990 2 6 0 2.921238 -0.133866 0.061911 3 8 0 3.405359 -1.372225 -0.158273 4 6 0 1.568247 0.222799 -0.568210 5 8 0 1.324791 1.595302 -0.415035 6 6 0 0.438574 -0.592642 0.077998 7 8 0 -0.736239 -0.379681 -0.715596 8 15 0 -2.167918 -0.054388 -0.059508 9 8 0 -3.253162 -0.019577 -1.053808 10 8 0 -1.924559 1.283955 0.818230 11 8 0 -2.284213 -1.141076 1.126923 12 1 0 2.833436 -1.858448 -0.776140 13 1 0 1.593670 -0.022324 -1.641773 14 1 0 2.017315 1.912334 0.197757 15 1 0 0.652276 -1.667879 0.096619 16 1 0 0.306167 -0.241292 1.105193 17 1 0 -1.642018 2.029465 0.260419 18 1 0 -3.211733 -1.295583 1.368906 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2166057 0.4511752 0.4252129 183 basis functions, 360 primitive gaussians, 183 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 800.0651319270 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -986.517402456 A.U. after 14 cycles Convg = 0.5951D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002149251 RMS 0.000760215 Step number 28 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.92D+00 RLast= 6.09D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.00190 0.00165 0.00290 0.00348 0.01313 Eigenvalues --- 0.01523 0.03407 0.03654 0.04251 0.05452 Eigenvalues --- 0.05511 0.06244 0.06350 0.08252 0.11837 Eigenvalues --- 0.13664 0.14325 0.14529 0.15239 0.15952 Eigenvalues --- 0.16083 0.16483 0.18091 0.18869 0.19378 Eigenvalues --- 0.21576 0.22114 0.22784 0.23959 0.25861 Eigenvalues --- 0.28059 0.29684 0.34229 0.34249 0.34443 Eigenvalues --- 0.37349 0.45420 0.47295 0.51840 0.59421 Eigenvalues --- 0.76093 0.76954 0.78207 0.80483 0.90447 Eigenvalues --- 0.96504 0.98949 1.019811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Eigenvalue 1 out of range, new value = 0.001904 Eigenvector: 1 R1 0.00038 R2 -0.00122 R3 0.00612 R4 0.00146 R5 -0.00176 R6 -0.00229 R7 0.00041 R8 0.00027 R9 0.00269 R10 0.00229 R11 0.00123 R12 -0.01556 R13 0.00103 R14 0.00091 R15 0.00758 R16 -0.00094 R17 0.00138 A1 0.00209 A2 -0.00382 A3 0.00221 A4 0.00336 A5 -0.00416 A6 -0.00581 A7 -0.01090 A8 0.01401 A9 0.00964 A10 -0.00276 A11 0.00686 A12 0.00988 A13 -0.00482 A14 0.00532 A15 -0.00156 A16 -0.01035 A17 0.00124 A18 0.00944 A19 0.01082 A20 0.02061 A21 -0.01854 A22 -0.01313 A23 -0.00073 A24 0.00120 A25 -0.00356 A26 -0.01138 D1 -0.04246 D2 -0.06232 D3 -0.04366 D4 -0.05464 D5 -0.04101 D6 -0.02368 D7 -0.03466 D8 -0.02102 D9 0.05204 D10 0.05116 D11 0.06199 D12 0.07680 D13 0.07846 D14 0.08059 D15 0.07654 D16 0.07820 D17 0.08033 D18 0.05843 D19 0.06009 D20 0.06222 D21 -0.34065 D22 -0.33972 D23 -0.33386 D24 0.01336 D25 0.00753 D26 0.00602 D27 0.44929 D28 0.42715 D29 0.43522 D30 0.06071 D31 0.05963 D32 0.04327 Cosine: -0.537 < 0.840 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.33364 -0.33364 Cosine: 0.990 > 0.970 Length: 1.354 GDIIS step was calculated using 2 of the last 7 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.794 Iteration 1 RMS(Cart)= 0.19189757 RMS(Int)= 0.05560339 Iteration 2 RMS(Cart)= 0.13232661 RMS(Int)= 0.00782460 Iteration 3 RMS(Cart)= 0.00842700 RMS(Int)= 0.00014501 Iteration 4 RMS(Cart)= 0.00011796 RMS(Int)= 0.00007446 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007446 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28278 0.00052 -0.00008 -0.00042 -0.00050 2.28228 R2 2.54685 0.00015 0.00021 0.00169 0.00190 2.54875 R3 2.89988 -0.00042 -0.00134 -0.00651 -0.00785 2.89203 R4 1.83728 0.00049 -0.00011 -0.00151 -0.00162 1.83566 R5 2.65000 0.00193 0.00022 0.00182 0.00203 2.65203 R6 2.90225 0.00020 0.00058 0.00244 0.00302 2.90527 R7 2.08151 -0.00009 0.00013 -0.00013 -0.00000 2.08151 R8 1.84731 0.00061 -0.00010 -0.00017 -0.00027 1.84704 R9 2.70919 -0.00133 0.00015 -0.00278 -0.00264 2.70656 R10 2.07194 0.00009 -0.00043 -0.00244 -0.00286 2.06908 R11 2.06673 0.00026 -0.00050 -0.00120 -0.00170 2.06503 R12 3.03886 -0.00054 0.00219 0.01741 0.01960 3.05846 R13 2.78220 0.00029 -0.00003 -0.00064 -0.00067 2.78153 R14 3.05926 0.00002 -0.00066 -0.00027 -0.00094 3.05832 R15 3.04828 0.00084 -0.00228 -0.00619 -0.00847 3.03982 R16 1.83874 0.00001 0.00025 0.00077 0.00102 1.83977 R17 1.83481 0.00018 -0.00021 -0.00149 -0.00169 1.83311 A1 2.11404 0.00090 -0.00018 -0.00224 -0.00252 2.11152 A2 2.11644 -0.00034 -0.00002 0.00493 0.00482 2.12126 A3 2.05238 -0.00055 0.00012 -0.00315 -0.00312 2.04926 A4 1.93054 0.00045 -0.00054 -0.00360 -0.00414 1.92640 A5 1.91314 -0.00016 0.00034 0.00459 0.00499 1.91813 A6 1.93088 0.00007 0.00107 0.00728 0.00832 1.93920 A7 1.90513 0.00004 0.00122 0.01058 0.01174 1.91687 A8 1.92411 -0.00000 -0.00255 -0.01525 -0.01783 1.90628 A9 1.90527 0.00006 -0.00038 -0.01035 -0.01080 1.89447 A10 1.88485 -0.00000 0.00034 0.00311 0.00326 1.88811 A11 1.83682 0.00126 -0.00108 -0.00649 -0.00757 1.82925 A12 1.86604 -0.00028 -0.00111 -0.01187 -0.01298 1.85306 A13 1.96543 0.00064 0.00017 0.00616 0.00634 1.97178 A14 1.88985 0.00050 -0.00210 -0.00319 -0.00528 1.88457 A15 1.89104 0.00002 -0.00017 0.00373 0.00357 1.89461 A16 1.95301 -0.00087 0.00364 0.00443 0.00802 1.96103 A17 1.89937 -0.00003 -0.00032 0.00080 0.00046 1.89983 A18 2.13384 -0.00158 0.00140 -0.01578 -0.01438 2.11946 A19 1.96655 0.00101 -0.00255 -0.00609 -0.00869 1.95786 A20 1.82823 -0.00202 -0.00192 -0.03043 -0.03239 1.79584 A21 1.80081 -0.00093 0.00342 0.01917 0.02270 1.82351 A22 2.04589 0.00079 0.00217 0.01122 0.01318 2.05907 A23 2.04824 -0.00102 0.00030 -0.00428 -0.00404 2.04420 A24 1.74059 0.00190 -0.00130 0.01016 0.00900 1.74960 A25 1.94575 -0.00053 0.00271 -0.00413 -0.00143 1.94433 A26 1.93840 -0.00035 0.00242 0.00839 0.01081 1.94921 D1 -3.08202 0.00021 0.00713 0.05449 0.06166 -3.02035 D2 0.08654 0.00001 0.01209 0.07326 0.08531 0.17185 D3 0.18807 -0.00016 0.00411 0.03825 0.04237 0.23043 D4 -1.93740 -0.00010 0.00638 0.04955 0.05597 -1.88143 D5 2.27408 -0.00016 0.00457 0.03480 0.03936 2.31344 D6 -2.98053 0.00005 -0.00085 0.01933 0.01846 -2.96207 D7 1.17718 0.00012 0.00142 0.03063 0.03206 1.20925 D8 -0.89452 0.00005 -0.00039 0.01587 0.01545 -0.87907 D9 -0.17541 -0.00007 -0.00005 -0.04677 -0.04684 -0.22225 D10 1.95412 -0.00009 -0.00015 -0.04459 -0.04482 1.90930 D11 -2.26133 -0.00006 -0.00150 -0.05616 -0.05756 -2.31890 D12 -2.96729 -0.00063 -0.00283 -0.08408 -0.08691 -3.05420 D13 -0.89230 -0.00042 -0.00365 -0.08358 -0.08727 -0.97957 D14 1.20872 0.00028 -0.00538 -0.08088 -0.08631 1.12241 D15 1.19689 -0.00047 -0.00227 -0.08450 -0.08672 1.11016 D16 -3.01131 -0.00026 -0.00309 -0.08401 -0.08708 -3.09840 D17 -0.91030 0.00044 -0.00482 -0.08130 -0.08612 -0.99642 D18 -0.88332 -0.00054 -0.00052 -0.06502 -0.06551 -0.94883 D19 1.19167 -0.00032 -0.00135 -0.06452 -0.06586 1.12580 D20 -2.99050 0.00037 -0.00307 -0.06182 -0.06490 -3.05540 D21 -2.34185 0.00152 0.05927 0.30257 0.36187 -1.97997 D22 1.81870 0.00090 0.05981 0.29997 0.35980 2.17850 D23 -0.27540 0.00146 0.05810 0.29381 0.35187 0.07647 D24 -3.03241 -0.00084 0.00714 -0.06096 -0.05361 -3.08602 D25 1.00788 -0.00103 0.00754 -0.04855 -0.04135 0.96652 D26 -0.80644 -0.00215 0.00837 -0.05649 -0.04799 -0.85443 D27 1.07174 0.00019 -0.06724 -0.36407 -0.43130 0.64044 D28 -1.12235 -0.00003 -0.06381 -0.33878 -0.40247 -1.52482 D29 2.93086 -0.00070 -0.06452 -0.34815 -0.41280 2.51805 D30 -2.74485 -0.00013 -0.02689 -0.00568 -0.03255 -2.77741 D31 -0.57129 -0.00021 -0.02731 -0.00117 -0.02845 -0.59974 D32 1.65712 0.00167 -0.02536 0.01857 -0.00684 1.65028 Item Value Threshold Converged? Maximum Force 0.002149 0.000450 NO RMS Force 0.000760 0.000300 NO Maximum Displacement 1.212545 0.001800 NO RMS Displacement 0.312905 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207729 0.000000 3 O 2.225913 1.348738 0.000000 4 C 2.394653 1.530398 2.462096 0.000000 5 O 2.669240 2.402871 3.632620 1.403395 0.000000 6 C 3.375594 2.529890 3.097246 1.537401 2.398700 7 O 4.580492 3.745783 4.338601 2.375199 2.789227 8 P 5.527530 4.943780 5.726337 3.608924 3.476324 9 O 6.827318 6.170455 6.890622 4.724020 4.545763 10 O 4.921301 4.668794 5.744708 3.472995 2.763640 11 O 5.838357 5.340966 5.996548 4.319702 4.385661 12 H 3.017116 1.917023 0.971391 2.440621 3.775895 13 H 3.163196 2.167715 2.701876 1.101486 2.041100 14 H 2.050324 2.244527 3.587614 1.904216 0.977414 15 H 3.784854 2.789251 2.851141 2.208279 3.366118 16 H 3.285948 2.777892 3.497424 2.143553 2.607669 17 H 4.425670 4.187844 5.337504 2.950458 2.000891 18 H 6.736353 6.289848 6.963385 5.252473 5.206595 6 7 8 9 10 6 C 0.000000 7 O 1.432248 0.000000 8 P 2.662465 1.618468 0.000000 9 O 3.899994 2.566017 1.471921 0.000000 10 O 3.037396 2.531331 1.618396 2.649663 0.000000 11 O 3.013212 2.551260 1.608601 2.629281 2.476453 12 H 2.910704 3.966466 5.484534 6.515427 5.743333 13 H 2.152582 2.551144 3.970953 4.816168 4.071524 14 H 2.928179 3.596765 4.181756 5.355305 3.249097 15 H 1.094910 2.061091 3.392717 4.498251 4.046966 16 H 1.092766 2.106231 2.718894 4.145274 2.772646 17 H 2.954666 2.543357 2.171848 3.082326 0.973562 18 H 3.978504 3.395995 2.163689 2.745623 2.942964 11 12 13 14 15 11 O 0.000000 12 H 5.848017 0.000000 13 H 4.904344 2.350446 0.000000 14 H 4.863905 3.973735 2.709278 0.000000 15 H 3.475120 2.479018 2.555788 3.829390 0.000000 16 H 2.623751 3.570097 3.043693 2.858399 1.779383 17 H 3.280771 5.350722 3.467716 2.569993 4.031266 18 H 0.970042 6.813475 5.815773 5.671529 4.419459 16 17 18 16 H 0.000000 17 H 2.896401 0.000000 18 H 3.562213 3.852074 0.000000 Framework group C1[X(C3H7O7P)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.295906 0.852572 0.756810 2 6 0 2.844690 -0.034543 0.072674 3 8 0 3.513913 -1.194078 -0.090766 4 6 0 1.467690 0.082985 -0.584729 5 8 0 1.018550 1.410923 -0.518625 6 6 0 0.444181 -0.832509 0.106576 7 8 0 -0.762409 -0.731141 -0.658408 8 15 0 -2.097696 -0.054563 -0.043031 9 8 0 -3.235685 -0.124695 -0.973952 10 8 0 -1.582000 1.408961 0.416708 11 8 0 -2.279931 -0.757592 1.392288 12 1 0 3.069639 -1.750766 -0.751311 13 1 0 1.532860 -0.212488 -1.643841 14 1 0 1.622961 1.847915 0.113090 15 1 0 0.755689 -1.881943 0.128440 16 1 0 0.316273 -0.480679 1.133218 17 1 0 -0.925700 1.766536 -0.207179 18 1 0 -3.192399 -0.685329 1.713474 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2988253 0.4781000 0.4535871 183 basis functions, 360 primitive gaussians, 183 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 812.4179526875 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -986.520045155 A.U. after 15 cycles Convg = 0.5636D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008401927 RMS 0.003097538 Step number 29 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.46D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00028 0.00176 0.00348 0.01011 0.01328 Eigenvalues --- 0.01977 0.03566 0.03799 0.04280 0.05451 Eigenvalues --- 0.05607 0.06386 0.07106 0.08385 0.11811 Eigenvalues --- 0.13738 0.14484 0.15200 0.15409 0.15971 Eigenvalues --- 0.16165 0.16736 0.18692 0.19164 0.20410 Eigenvalues --- 0.21794 0.22727 0.23732 0.25727 0.26420 Eigenvalues --- 0.29053 0.34133 0.34240 0.34431 0.36438 Eigenvalues --- 0.37658 0.46560 0.48556 0.52709 0.59695 Eigenvalues --- 0.76127 0.77194 0.78346 0.80887 0.90538 Eigenvalues --- 0.96602 1.00782 1.020161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.966 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.11339850 RMS(Int)= 0.01135196 Iteration 2 RMS(Cart)= 0.01242976 RMS(Int)= 0.00033857 Iteration 3 RMS(Cart)= 0.00034654 RMS(Int)= 0.00000794 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000794 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28228 0.00098 0.00000 0.00006 0.00006 2.28234 R2 2.54875 -0.00077 0.00000 0.00044 0.00044 2.54918 R3 2.89203 -0.00114 0.00000 -0.00201 -0.00201 2.89003 R4 1.83566 0.00161 0.00000 0.00003 0.00003 1.83569 R5 2.65203 0.00689 0.00000 0.00518 0.00518 2.65721 R6 2.90527 0.00575 0.00000 0.00442 0.00442 2.90969 R7 2.08151 -0.00082 0.00000 -0.00087 -0.00087 2.08064 R8 1.84704 0.00224 0.00000 0.00084 0.00084 1.84788 R9 2.70656 -0.00070 0.00000 -0.00220 -0.00220 2.70436 R10 2.06908 0.00020 0.00000 -0.00021 -0.00021 2.06887 R11 2.06503 0.00099 0.00000 0.00034 0.00034 2.06537 R12 3.05846 0.00134 0.00000 0.01112 0.01112 3.06958 R13 2.78153 0.00056 0.00000 -0.00002 -0.00002 2.78151 R14 3.05832 -0.00488 0.00000 -0.00119 -0.00119 3.05714 R15 3.03982 0.00473 0.00000 -0.00457 -0.00457 3.03524 R16 1.83977 0.00428 0.00000 0.00223 0.00223 1.84200 R17 1.83311 0.00061 0.00000 -0.00031 -0.00031 1.83280 A1 2.11152 0.00336 0.00000 0.00096 0.00096 2.11248 A2 2.12126 -0.00257 0.00000 0.00273 0.00273 2.12399 A3 2.04926 -0.00078 0.00000 -0.00373 -0.00373 2.04553 A4 1.92640 0.00160 0.00000 -0.00037 -0.00037 1.92603 A5 1.91813 -0.00505 0.00000 -0.00217 -0.00217 1.91596 A6 1.93920 -0.00239 0.00000 -0.00031 -0.00031 1.93888 A7 1.91687 0.00177 0.00000 0.00178 0.00177 1.91864 A8 1.90628 0.00840 0.00000 0.00513 0.00513 1.91141 A9 1.89447 -0.00108 0.00000 -0.00518 -0.00519 1.88929 A10 1.88811 -0.00153 0.00000 0.00070 0.00070 1.88881 A11 1.82925 0.00455 0.00000 0.00212 0.00212 1.83137 A12 1.85306 0.00737 0.00000 0.00387 0.00385 1.85692 A13 1.97178 -0.00466 0.00000 -0.00699 -0.00698 1.96479 A14 1.88457 0.00319 0.00000 0.01019 0.01020 1.89477 A15 1.89461 -0.00277 0.00000 -0.00178 -0.00178 1.89283 A16 1.96103 -0.00355 0.00000 -0.00443 -0.00447 1.95655 A17 1.89983 0.00036 0.00000 -0.00100 -0.00099 1.89884 A18 2.11946 0.00565 0.00000 -0.00562 -0.00562 2.11384 A19 1.95786 -0.00021 0.00000 -0.00782 -0.00782 1.95004 A20 1.79584 0.00450 0.00000 -0.00241 -0.00241 1.79343 A21 1.82351 -0.00507 0.00000 0.00511 0.00511 1.82861 A22 2.05907 0.00114 0.00000 0.00754 0.00753 2.06661 A23 2.04420 -0.00246 0.00000 -0.00377 -0.00377 2.04042 A24 1.74960 0.00234 0.00000 0.00226 0.00225 1.75185 A25 1.94433 -0.00104 0.00000 -0.01031 -0.01031 1.93402 A26 1.94921 -0.00133 0.00000 -0.00072 -0.00072 1.94848 D1 -3.02035 -0.00064 0.00000 0.02352 0.02352 -2.99684 D2 0.17185 -0.00084 0.00000 0.02422 0.02422 0.19607 D3 0.23043 0.00263 0.00000 0.00924 0.00924 0.23967 D4 -1.88143 -0.00299 0.00000 0.00445 0.00445 -1.87698 D5 2.31344 -0.00072 0.00000 0.00263 0.00262 2.31606 D6 -2.96207 0.00301 0.00000 0.00847 0.00847 -2.95360 D7 1.20925 -0.00261 0.00000 0.00368 0.00369 1.21293 D8 -0.87907 -0.00034 0.00000 0.00186 0.00186 -0.87721 D9 -0.22225 -0.00037 0.00000 -0.01298 -0.01297 -0.23522 D10 1.90930 -0.00113 0.00000 -0.01144 -0.01143 1.89787 D11 -2.31890 0.00115 0.00000 -0.01067 -0.01068 -2.32958 D12 -3.05420 0.00011 0.00000 -0.03776 -0.03774 -3.09194 D13 -0.97957 -0.00116 0.00000 -0.04139 -0.04139 -1.02096 D14 1.12241 -0.00145 0.00000 -0.04006 -0.04008 1.08233 D15 1.11016 0.00238 0.00000 -0.03825 -0.03824 1.07192 D16 -3.09840 0.00110 0.00000 -0.04189 -0.04189 -3.14028 D17 -0.99642 0.00082 0.00000 -0.04056 -0.04058 -1.03699 D18 -0.94883 -0.00014 0.00000 -0.03530 -0.03529 -0.98412 D19 1.12580 -0.00142 0.00000 -0.03894 -0.03894 1.08686 D20 -3.05540 -0.00171 0.00000 -0.03761 -0.03763 -3.09303 D21 -1.97997 -0.00580 0.00000 0.02715 0.02716 -1.95282 D22 2.17850 -0.00298 0.00000 0.03422 0.03423 2.21273 D23 0.07647 0.00069 0.00000 0.03947 0.03945 0.11592 D24 -3.08602 -0.00020 0.00000 -0.11782 -0.11781 3.07936 D25 0.96652 -0.00461 0.00000 -0.12074 -0.12075 0.84577 D26 -0.85443 -0.00706 0.00000 -0.12393 -0.12393 -0.97835 D27 0.64044 0.00057 0.00000 -0.24517 -0.24518 0.39526 D28 -1.52482 -0.00347 0.00000 -0.23789 -0.23787 -1.76269 D29 2.51805 -0.00292 0.00000 -0.23973 -0.23974 2.27832 D30 -2.77741 0.00438 0.00000 0.10049 0.10050 -2.67691 D31 -0.59974 -0.00161 0.00000 0.09184 0.09184 -0.50789 D32 1.65028 0.00016 0.00000 0.10099 0.10098 1.75126 Item Value Threshold Converged? Maximum Force 0.008402 0.000450 NO RMS Force 0.003098 0.000300 NO Maximum Displacement 0.746685 0.001800 NO RMS Displacement 0.119594 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207761 0.000000 3 O 2.226748 1.348970 0.000000 4 C 2.395516 1.529337 2.458582 0.000000 5 O 2.670760 2.402352 3.630837 1.406138 0.000000 6 C 3.375957 2.530676 3.096104 1.539741 2.407192 7 O 4.573406 3.748842 4.351687 2.379622 2.779336 8 P 5.484474 4.921885 5.721094 3.600653 3.446348 9 O 6.739168 6.117352 6.879745 4.670730 4.424815 10 O 4.785217 4.566750 5.648471 3.432678 2.745355 11 O 5.921287 5.418675 6.065371 4.393843 4.471776 12 H 3.016564 1.917002 0.971407 2.437624 3.771788 13 H 3.165079 2.167735 2.698110 1.101025 2.039377 14 H 2.055029 2.247681 3.590684 1.908381 0.977856 15 H 3.802772 2.802171 2.861085 2.205359 3.370737 16 H 3.279959 2.768694 3.475428 2.153314 2.643862 17 H 4.037496 3.847635 5.013966 2.714612 1.813364 18 H 6.836714 6.374113 7.034862 5.323003 5.296134 6 7 8 9 10 6 C 0.000000 7 O 1.431084 0.000000 8 P 2.662509 1.624354 0.000000 9 O 3.895607 2.564244 1.471910 0.000000 10 O 2.971678 2.533008 1.617767 2.655067 0.000000 11 O 3.078934 2.559060 1.606182 2.624145 2.476444 12 H 2.922004 3.998222 5.507542 6.540755 5.688239 13 H 2.154812 2.573596 3.989466 4.789747 4.092798 14 H 2.932492 3.578745 4.127988 5.215991 3.160478 15 H 1.094798 2.058719 3.404473 4.530642 3.982068 16 H 1.092949 2.102274 2.711696 4.139159 2.661575 17 H 2.679275 2.463897 2.165136 3.170962 0.974744 18 H 4.039066 3.386199 2.160886 2.717421 2.990942 11 12 13 14 15 11 O 0.000000 12 H 5.923641 0.000000 13 H 4.967124 2.340121 0.000000 14 H 4.947993 3.974427 2.712380 0.000000 15 H 3.530353 2.495630 2.538032 3.840668 0.000000 16 H 2.720098 3.563412 3.051771 2.883226 1.778812 17 H 3.205466 5.094555 3.378164 2.262231 3.766878 18 H 0.969876 6.883190 5.864631 5.769197 4.467046 16 17 18 16 H 0.000000 17 H 2.528885 0.000000 18 H 3.670358 3.853991 0.000000 Framework group C1[X(C3H7O7P)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.260516 0.865768 0.771908 2 6 0 2.831639 -0.027531 0.081424 3 8 0 3.515694 -1.180507 -0.068359 4 6 0 1.466579 0.069178 -0.601311 5 8 0 1.005140 1.396686 -0.556384 6 6 0 0.440219 -0.855434 0.078747 7 8 0 -0.770757 -0.738001 -0.674743 8 15 0 -2.088731 -0.031345 -0.040623 9 8 0 -3.185441 0.053435 -1.018660 10 8 0 -1.496634 1.343496 0.572896 11 8 0 -2.381483 -0.848630 1.310732 12 1 0 3.100865 -1.733239 -0.751028 13 1 0 1.553054 -0.230212 -1.657315 14 1 0 1.586488 1.843722 0.090451 15 1 0 0.751480 -1.905037 0.073016 16 1 0 0.312955 -0.531525 1.114808 17 1 0 -0.660650 1.586592 0.134535 18 1 0 -3.320128 -0.815389 1.552601 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2993609 0.4807544 0.4570656 183 basis functions, 360 primitive gaussians, 183 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 813.7634565456 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -986.521090123 A.U. after 13 cycles Convg = 0.7050D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011155562 RMS 0.003855496 Step number 30 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.16D-01 RLast= 5.16D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00106 0.00176 0.00340 0.01152 0.01487 Eigenvalues --- 0.02052 0.03328 0.04001 0.04470 0.05407 Eigenvalues --- 0.05496 0.06519 0.06934 0.08257 0.11825 Eigenvalues --- 0.12670 0.13934 0.14624 0.15363 0.16038 Eigenvalues --- 0.16236 0.16336 0.17144 0.18998 0.19239 Eigenvalues --- 0.22128 0.23276 0.23492 0.23938 0.26107 Eigenvalues --- 0.27408 0.29694 0.34228 0.34241 0.34445 Eigenvalues --- 0.37498 0.44537 0.47546 0.51610 0.59282 Eigenvalues --- 0.76092 0.77227 0.78407 0.80539 0.90496 Eigenvalues --- 0.96384 0.98827 1.019761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.60821 0.39179 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.217 Iteration 1 RMS(Cart)= 0.26246842 RMS(Int)= 0.04882504 Iteration 2 RMS(Cart)= 0.15702457 RMS(Int)= 0.00688324 Iteration 3 RMS(Cart)= 0.00999704 RMS(Int)= 0.00021294 Iteration 4 RMS(Cart)= 0.00004161 RMS(Int)= 0.00021125 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00021125 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28234 0.00062 -0.00001 0.00117 0.00116 2.28350 R2 2.54918 -0.00122 -0.00004 -0.00308 -0.00312 2.54607 R3 2.89003 -0.00100 0.00017 0.00579 0.00596 2.89599 R4 1.83569 0.00164 -0.00000 0.00362 0.00362 1.83931 R5 2.65721 0.00769 -0.00044 0.01113 0.01069 2.66791 R6 2.90969 0.00368 -0.00038 0.00886 0.00849 2.91818 R7 2.08064 -0.00110 0.00007 -0.00119 -0.00112 2.07952 R8 1.84788 0.00331 -0.00007 0.00393 0.00386 1.85174 R9 2.70436 0.00131 0.00019 0.00187 0.00206 2.70641 R10 2.06887 0.00010 0.00002 0.00274 0.00276 2.07163 R11 2.06537 0.00129 -0.00003 0.00270 0.00267 2.06805 R12 3.06958 0.00088 -0.00095 -0.01114 -0.01209 3.05750 R13 2.78151 0.00005 0.00000 0.00199 0.00199 2.78350 R14 3.05714 -0.00655 0.00010 -0.00340 -0.00330 3.05384 R15 3.03524 0.00789 0.00039 0.00748 0.00787 3.04311 R16 1.84200 0.00958 -0.00019 0.00525 0.00506 1.84706 R17 1.83280 0.00070 0.00003 0.00233 0.00236 1.83516 A1 2.11248 0.00369 -0.00008 0.00907 0.00882 2.12130 A2 2.12399 -0.00376 -0.00023 -0.00480 -0.00521 2.11879 A3 2.04553 0.00008 0.00032 -0.00271 -0.00257 2.04296 A4 1.92603 0.00200 0.00003 0.00828 0.00831 1.93435 A5 1.91596 -0.00650 0.00018 -0.02012 -0.01985 1.89610 A6 1.93888 -0.00141 0.00003 -0.00936 -0.00926 1.92963 A7 1.91864 0.00182 -0.00015 -0.01803 -0.01829 1.90035 A8 1.91141 0.00775 -0.00044 0.04049 0.03995 1.95136 A9 1.88929 0.00026 0.00044 0.01160 0.01162 1.90090 A10 1.88881 -0.00176 -0.00006 -0.00353 -0.00407 1.88474 A11 1.83137 0.00235 -0.00018 0.02086 0.02068 1.85205 A12 1.85692 0.01116 -0.00033 0.03428 0.03378 1.89070 A13 1.96479 -0.00428 0.00059 -0.02472 -0.02384 1.94095 A14 1.89477 0.00013 -0.00087 0.02835 0.02741 1.92218 A15 1.89283 -0.00528 0.00015 -0.01887 -0.01857 1.87426 A16 1.95655 -0.00247 0.00038 -0.01794 -0.01839 1.93816 A17 1.89884 0.00075 0.00008 -0.00155 -0.00147 1.89738 A18 2.11384 0.00831 0.00048 0.01961 0.02009 2.13393 A19 1.95004 0.00325 0.00066 0.00723 0.00741 1.95745 A20 1.79343 0.00357 0.00021 0.03259 0.03285 1.82628 A21 1.82861 -0.00880 -0.00043 -0.03447 -0.03515 1.79347 A22 2.06661 -0.00277 -0.00064 -0.00553 -0.00634 2.06027 A23 2.04042 -0.00405 0.00032 -0.01539 -0.01523 2.02519 A24 1.75185 0.00901 -0.00019 0.01746 0.01756 1.76941 A25 1.93402 -0.00176 0.00088 -0.01782 -0.01694 1.91708 A26 1.94848 -0.00124 0.00006 -0.01807 -0.01801 1.93047 D1 -2.99684 -0.00102 -0.00200 -0.04915 -0.05104 -3.04788 D2 0.19607 -0.00097 -0.00206 -0.08283 -0.08500 0.11107 D3 0.23967 0.00210 -0.00079 -0.06989 -0.07071 0.16896 D4 -1.87698 -0.00236 -0.00038 -0.10115 -0.10145 -1.97843 D5 2.31606 -0.00045 -0.00022 -0.07903 -0.07918 2.23688 D6 -2.95360 0.00229 -0.00072 -0.03553 -0.03637 -2.98996 D7 1.21293 -0.00217 -0.00031 -0.06679 -0.06710 1.14583 D8 -0.87721 -0.00027 -0.00016 -0.04467 -0.04483 -0.92204 D9 -0.23522 0.00101 0.00110 0.09434 0.09546 -0.13976 D10 1.89787 0.00009 0.00097 0.09597 0.09663 1.99450 D11 -2.32958 0.00246 0.00091 0.12105 0.12225 -2.20733 D12 -3.09194 0.00144 0.00321 0.10963 0.11310 -2.97884 D13 -1.02096 -0.00034 0.00352 0.09444 0.09793 -0.92303 D14 1.08233 -0.00203 0.00341 0.09609 0.09918 1.18151 D15 1.07192 0.00532 0.00325 0.11388 0.11747 1.18939 D16 -3.14028 0.00355 0.00356 0.09869 0.10230 -3.03798 D17 -1.03699 0.00186 0.00345 0.10034 0.10355 -0.93344 D18 -0.98412 0.00169 0.00300 0.07936 0.08263 -0.90148 D19 1.08686 -0.00009 0.00331 0.06418 0.06746 1.15432 D20 -3.09303 -0.00177 0.00320 0.06583 0.06872 -3.02432 D21 -1.95282 -0.00257 -0.00231 -0.41248 -0.41466 -2.36748 D22 2.21273 -0.00095 -0.00291 -0.39230 -0.39498 1.81775 D23 0.11592 0.00315 -0.00335 -0.36670 -0.37042 -0.25450 D24 3.07936 0.00520 0.01002 -0.11661 -0.10644 2.97292 D25 0.84577 0.00423 0.01027 -0.13636 -0.12651 0.71927 D26 -0.97835 -0.00399 0.01054 -0.15554 -0.14473 -1.12309 D27 0.39526 0.00570 0.02085 0.29956 0.32027 0.71553 D28 -1.76269 0.00036 0.02023 0.26758 0.28780 -1.47489 D29 2.27832 -0.00000 0.02039 0.27690 0.29743 2.57574 D30 -2.67691 0.00445 -0.00855 0.15113 0.14217 -2.53474 D31 -0.50789 -0.00099 -0.00781 0.12296 0.11547 -0.39243 D32 1.75126 0.00005 -0.00859 0.11981 0.11133 1.86258 Item Value Threshold Converged? Maximum Force 0.011156 0.000450 NO RMS Force 0.003855 0.000300 NO Maximum Displacement 1.390362 0.001800 NO RMS Displacement 0.405099 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208376 0.000000 3 O 2.231320 1.347321 0.000000 4 C 2.395455 1.532492 2.458045 0.000000 5 O 2.638578 2.392622 3.625547 1.411795 0.000000 6 C 3.413245 2.528901 3.053336 1.544232 2.448959 7 O 4.645907 3.764591 4.289549 2.413867 2.930057 8 P 5.829146 5.114506 5.714921 3.824326 3.976895 9 O 6.975764 6.238990 6.854458 4.806431 4.798011 10 O 5.434640 5.034532 5.879087 3.938103 3.699022 11 O 6.388155 5.611574 5.926267 4.602765 5.083983 12 H 3.026855 1.922309 0.973322 2.436516 3.783741 13 H 3.133091 2.156617 2.696515 1.100434 2.052142 14 H 2.017714 2.238713 3.580701 1.929071 0.979896 15 H 3.769163 2.734792 2.739732 2.193461 3.391882 16 H 3.406536 2.835958 3.504104 2.178447 2.674042 17 H 4.843568 4.556919 5.563304 3.441091 2.917747 18 H 7.352304 6.574774 6.870193 5.523542 5.945781 6 7 8 9 10 6 C 0.000000 7 O 1.432172 0.000000 8 P 2.672622 1.617957 0.000000 9 O 3.900841 2.566083 1.472964 0.000000 10 O 2.975136 2.559454 1.616021 2.649420 0.000000 11 O 3.127917 2.522251 1.610345 2.616304 2.496335 12 H 2.814752 3.857609 5.350586 6.399346 5.778794 13 H 2.155260 2.574421 4.140886 4.877528 4.595897 14 H 3.024467 3.769021 4.744635 5.662456 4.223522 15 H 1.096257 2.047249 3.247874 4.460869 3.786315 16 H 1.094363 2.091548 2.727766 4.124852 2.466771 17 H 2.852608 2.584001 2.153850 3.045906 0.977423 18 H 4.075874 3.317605 2.153405 2.666042 3.053214 11 12 13 14 15 11 O 0.000000 12 H 5.515795 0.000000 13 H 4.974123 2.373170 0.000000 14 H 5.737872 3.981625 2.701578 0.000000 15 H 3.225581 2.301487 2.544770 3.880684 0.000000 16 H 3.032334 3.507858 3.065650 3.016134 1.780212 17 H 3.304616 5.551200 4.138391 3.410282 3.840994 18 H 0.971126 6.419522 5.832332 6.628187 4.148418 16 17 18 16 H 0.000000 17 H 2.397137 0.000000 18 H 3.986162 3.940053 0.000000 Framework group C1[X(C3H7O7P)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.560195 -0.609119 0.740703 2 6 0 -2.925786 0.166814 0.065702 3 8 0 -3.346173 1.430475 -0.138525 4 6 0 -1.594480 -0.237291 -0.576837 5 8 0 -1.424181 -1.630416 -0.423983 6 6 0 -0.426981 0.555495 0.050131 7 8 0 0.752357 0.308135 -0.723877 8 15 0 2.184764 -0.004543 -0.039605 9 8 0 3.186440 -0.446415 -1.025008 10 8 0 1.842044 -0.993874 1.191367 11 8 0 2.514671 1.366867 0.737316 12 1 0 -2.765376 1.890730 -0.769553 13 1 0 -1.630001 0.002060 -1.650338 14 1 0 -2.146893 -1.929625 0.166236 15 1 0 -0.618616 1.634437 0.019481 16 1 0 -0.283588 0.253856 1.092285 17 1 0 1.167944 -1.645624 0.915383 18 1 0 3.468834 1.546990 0.722668 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1966597 0.4465114 0.4194343 183 basis functions, 360 primitive gaussians, 183 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 797.5915259836 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -986.515515881 A.U. after 16 cycles Convg = 0.4960D-08 -V/T = 2.0071 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008131339 RMS 0.002772541 Step number 31 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-9.74D-01 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00174 0.00305 0.00468 0.01196 0.01490 Eigenvalues --- 0.02102 0.03516 0.04040 0.04766 0.05484 Eigenvalues --- 0.05669 0.06693 0.06802 0.08447 0.12081 Eigenvalues --- 0.13617 0.14609 0.15186 0.15479 0.16059 Eigenvalues --- 0.16225 0.16693 0.18801 0.19310 0.19517 Eigenvalues --- 0.22243 0.23120 0.23794 0.25750 0.26462 Eigenvalues --- 0.28170 0.32407 0.34225 0.34299 0.34502 Eigenvalues --- 0.37458 0.45230 0.47733 0.51949 0.59285 Eigenvalues --- 0.76166 0.77385 0.78845 0.80566 0.90569 Eigenvalues --- 0.96450 0.99272 1.019911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.950 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.17634934 RMS(Int)= 0.00724497 Iteration 2 RMS(Cart)= 0.01355030 RMS(Int)= 0.00005231 Iteration 3 RMS(Cart)= 0.00005376 RMS(Int)= 0.00004369 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004369 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28350 -0.00076 0.00000 -0.00087 -0.00087 2.28263 R2 2.54607 0.00015 0.00000 -0.00028 -0.00028 2.54578 R3 2.89599 0.00213 0.00000 -0.00085 -0.00085 2.89514 R4 1.83931 -0.00078 0.00000 -0.00209 -0.00209 1.83722 R5 2.66791 -0.00481 0.00000 -0.00812 -0.00812 2.65978 R6 2.91818 -0.00813 0.00000 -0.01051 -0.01051 2.90767 R7 2.07952 0.00031 0.00000 0.00108 0.00108 2.08059 R8 1.85174 -0.00174 0.00000 -0.00190 -0.00190 1.84984 R9 2.70641 -0.00035 0.00000 0.00009 0.00009 2.70650 R10 2.07163 0.00053 0.00000 -0.00034 -0.00034 2.07129 R11 2.06805 -0.00025 0.00000 -0.00087 -0.00087 2.06718 R12 3.05750 -0.00325 0.00000 0.00040 0.00040 3.05789 R13 2.78350 -0.00129 0.00000 -0.00129 -0.00129 2.78221 R14 3.05384 0.00247 0.00000 0.00053 0.00053 3.05437 R15 3.04311 0.00327 0.00000 0.00240 0.00240 3.04551 R16 1.84706 -0.00160 0.00000 -0.00206 -0.00206 1.84500 R17 1.83516 0.00014 0.00000 -0.00115 -0.00115 1.83401 A1 2.12130 -0.00190 0.00000 -0.00371 -0.00376 2.11755 A2 2.11879 -0.00026 0.00000 -0.00270 -0.00275 2.11603 A3 2.04296 0.00217 0.00000 0.00613 0.00608 2.04905 A4 1.93435 -0.00014 0.00000 0.00000 0.00000 1.93435 A5 1.89610 0.00404 0.00000 0.00757 0.00755 1.90365 A6 1.92963 0.00163 0.00000 0.00291 0.00292 1.93255 A7 1.90035 -0.00101 0.00000 0.00896 0.00893 1.90928 A8 1.95136 -0.00736 0.00000 -0.01954 -0.01955 1.93180 A9 1.90090 0.00161 0.00000 0.00178 0.00167 1.90257 A10 1.88474 0.00117 0.00000 -0.00107 -0.00112 1.88362 A11 1.85205 -0.00354 0.00000 -0.00945 -0.00945 1.84260 A12 1.89070 -0.00602 0.00000 -0.01446 -0.01448 1.87622 A13 1.94095 0.00414 0.00000 0.01171 0.01178 1.95274 A14 1.92218 -0.00330 0.00000 -0.01768 -0.01766 1.90452 A15 1.87426 0.00232 0.00000 0.00916 0.00918 1.88344 A16 1.93816 0.00366 0.00000 0.01454 0.01434 1.95250 A17 1.89738 -0.00056 0.00000 -0.00222 -0.00224 1.89513 A18 2.13393 0.00030 0.00000 0.00500 0.00500 2.13893 A19 1.95745 0.00340 0.00000 0.01020 0.01017 1.96763 A20 1.82628 -0.00541 0.00000 -0.01386 -0.01385 1.81242 A21 1.79347 0.00248 0.00000 0.00953 0.00952 1.80299 A22 2.06027 -0.00089 0.00000 -0.00284 -0.00284 2.05743 A23 2.02519 -0.00130 0.00000 -0.00489 -0.00494 2.02026 A24 1.76941 0.00158 0.00000 0.00185 0.00188 1.77129 A25 1.91708 0.00268 0.00000 0.01241 0.01241 1.92949 A26 1.93047 -0.00007 0.00000 0.00138 0.00138 1.93186 D1 -3.04788 -0.00032 0.00000 0.00197 0.00198 -3.04590 D2 0.11107 -0.00021 0.00000 0.02020 0.02020 0.13127 D3 0.16896 -0.00292 0.00000 0.02931 0.02928 0.19824 D4 -1.97843 0.00253 0.00000 0.04677 0.04679 -1.93164 D5 2.23688 0.00075 0.00000 0.04087 0.04088 2.27777 D6 -2.98996 -0.00304 0.00000 0.01109 0.01107 -2.97890 D7 1.14583 0.00240 0.00000 0.02856 0.02858 1.17441 D8 -0.92204 0.00063 0.00000 0.02266 0.02267 -0.89937 D9 -0.13976 0.00070 0.00000 -0.03611 -0.03609 -0.17585 D10 1.99450 0.00072 0.00000 -0.03999 -0.04001 1.95448 D11 -2.20733 -0.00132 0.00000 -0.05221 -0.05221 -2.25954 D12 -2.97884 -0.00041 0.00000 -0.01234 -0.01226 -2.99110 D13 -0.92303 0.00112 0.00000 -0.00325 -0.00324 -0.92628 D14 1.18151 0.00093 0.00000 -0.01017 -0.01023 1.17128 D15 1.18939 -0.00168 0.00000 -0.01070 -0.01062 1.17877 D16 -3.03798 -0.00015 0.00000 -0.00162 -0.00160 -3.03958 D17 -0.93344 -0.00034 0.00000 -0.00853 -0.00859 -0.94203 D18 -0.90148 0.00001 0.00000 -0.00042 -0.00037 -0.90186 D19 1.15432 0.00154 0.00000 0.00866 0.00865 1.16297 D20 -3.02432 0.00135 0.00000 0.00175 0.00166 -3.02266 D21 -2.36748 0.00760 0.00000 0.17774 0.17780 -2.18968 D22 1.81775 0.00471 0.00000 0.16664 0.16671 1.98447 D23 -0.25450 0.00188 0.00000 0.15548 0.15535 -0.09915 D24 2.97292 0.00218 0.00000 0.08152 0.08145 3.05437 D25 0.71927 0.00502 0.00000 0.08854 0.08853 0.80780 D26 -1.12309 0.00416 0.00000 0.08762 0.08769 -1.03540 D27 0.71553 0.00124 0.00000 -0.02900 -0.02898 0.68656 D28 -1.47489 0.00188 0.00000 -0.02895 -0.02897 -1.50386 D29 2.57574 0.00287 0.00000 -0.02215 -0.02215 2.55359 D30 -2.53474 -0.00276 0.00000 -0.05542 -0.05541 -2.59015 D31 -0.39243 0.00256 0.00000 -0.03853 -0.03855 -0.43098 D32 1.86258 0.00181 0.00000 -0.04395 -0.04395 1.81863 Item Value Threshold Converged? Maximum Force 0.008131 0.000450 NO RMS Force 0.002773 0.000300 NO Maximum Displacement 0.572646 0.001800 NO RMS Displacement 0.181529 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207915 0.000000 3 O 2.228453 1.347171 0.000000 4 C 2.392843 1.532040 2.462063 0.000000 5 O 2.645409 2.395270 3.627969 1.407496 0.000000 6 C 3.390210 2.526504 3.073114 1.538672 2.424554 7 O 4.617542 3.754594 4.304715 2.396673 2.882506 8 P 5.718449 5.059212 5.739641 3.739582 3.776236 9 O 6.925698 6.217703 6.874056 4.771765 4.702565 10 O 5.225867 4.900146 5.860238 3.742958 3.294163 11 O 6.217652 5.554068 6.014171 4.524605 4.837993 12 H 3.023825 1.921342 0.972217 2.444457 3.785434 13 H 3.147937 2.163231 2.702237 1.101003 2.050062 14 H 2.023491 2.238263 3.580409 1.918085 0.978892 15 H 3.757203 2.744738 2.778181 2.196837 3.377558 16 H 3.350399 2.814071 3.511537 2.160284 2.633092 17 H 4.650098 4.402361 5.491061 3.217670 2.490713 18 H 7.174445 6.520961 6.970238 5.454384 5.697614 6 7 8 9 10 6 C 0.000000 7 O 1.432217 0.000000 8 P 2.676508 1.618167 0.000000 9 O 3.913558 2.574422 1.472280 0.000000 10 O 3.000877 2.546089 1.616303 2.646837 0.000000 11 O 3.098520 2.532976 1.611617 2.612803 2.499457 12 H 2.859000 3.896236 5.425548 6.446934 5.808690 13 H 2.149978 2.552645 4.062199 4.829121 4.375628 14 H 2.979659 3.708663 4.525134 5.553009 3.804813 15 H 1.096079 2.053851 3.325876 4.495189 3.918671 16 H 1.093906 2.101211 2.735212 4.158133 2.584934 17 H 2.889980 2.566581 2.161855 3.062637 0.976333 18 H 4.051712 3.339754 2.155063 2.669190 3.036537 11 12 13 14 15 11 O 0.000000 12 H 5.709523 0.000000 13 H 4.977538 2.370972 0.000000 14 H 5.431753 3.980283 2.708684 0.000000 15 H 3.350392 2.374060 2.551991 3.849358 0.000000 16 H 2.881176 3.545948 3.051996 2.937200 1.778263 17 H 3.306228 5.500698 3.844878 3.008721 3.939852 18 H 0.970517 6.633653 5.854733 6.310818 4.271926 16 17 18 16 H 0.000000 17 H 2.601384 0.000000 18 H 3.837430 3.929019 0.000000 Framework group C1[X(C3H7O7P)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.462503 0.707862 0.751066 2 6 0 2.904172 -0.114335 0.064542 3 8 0 3.432505 -1.337873 -0.132148 4 6 0 1.544060 0.177855 -0.577228 5 8 0 1.259127 1.549994 -0.446488 6 6 0 0.439833 -0.671216 0.076432 7 8 0 -0.751522 -0.499874 -0.699816 8 15 0 -2.152854 -0.018638 -0.049319 9 8 0 -3.203412 0.198575 -1.057661 10 8 0 -1.735408 1.229931 0.888364 11 8 0 -2.461607 -1.156258 1.049680 12 1 0 2.905104 -1.843101 -0.773865 13 1 0 1.581508 -0.080307 -1.646881 14 1 0 1.938669 1.902550 0.163557 15 1 0 0.691271 -1.738065 0.077060 16 1 0 0.302270 -0.344870 1.111423 17 1 0 -1.053605 1.774543 0.450450 18 1 0 -3.418286 -1.283870 1.151583 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2458310 0.4567417 0.4304531 183 basis functions, 360 primitive gaussians, 183 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 802.6022453709 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -986.519430479 A.U. after 16 cycles Convg = 0.5428D-08 -V/T = 2.0071 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007834399 RMS 0.002210752 Step number 32 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.65D+00 RLast= 3.60D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00063 0.00204 0.00370 0.01245 0.01576 Eigenvalues --- 0.01996 0.03243 0.03752 0.04413 0.05470 Eigenvalues --- 0.05547 0.06291 0.07135 0.08417 0.11989 Eigenvalues --- 0.13799 0.14107 0.14753 0.15509 0.16050 Eigenvalues --- 0.16387 0.16671 0.18496 0.19035 0.19643 Eigenvalues --- 0.21673 0.22481 0.24399 0.25278 0.26895 Eigenvalues --- 0.29230 0.31808 0.34222 0.34318 0.34618 Eigenvalues --- 0.38519 0.46657 0.50738 0.58369 0.62894 Eigenvalues --- 0.76050 0.77412 0.78336 0.81895 0.90520 Eigenvalues --- 0.96792 0.98959 1.025051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 4.10215 -3.10215 Cosine: 0.996 > 0.970 Length: 1.046 GDIIS step was calculated using 2 of the last 6 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.079 Iteration 1 RMS(Cart)= 0.22152518 RMS(Int)= 0.03195135 Iteration 2 RMS(Cart)= 0.11672647 RMS(Int)= 0.00289398 Iteration 3 RMS(Cart)= 0.00482649 RMS(Int)= 0.00008915 Iteration 4 RMS(Cart)= 0.00000516 RMS(Int)= 0.00008908 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008908 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28263 0.00070 -0.00021 -0.00070 -0.00091 2.28172 R2 2.54578 -0.00022 -0.00007 -0.00142 -0.00149 2.54429 R3 2.89514 0.00085 -0.00021 -0.00265 -0.00286 2.89228 R4 1.83722 0.00045 -0.00051 -0.00236 -0.00287 1.83435 R5 2.65978 0.00156 -0.00199 -0.00479 -0.00677 2.65301 R6 2.90767 -0.00362 -0.00257 -0.00940 -0.01197 2.89570 R7 2.08059 -0.00032 0.00026 0.00130 0.00156 2.08216 R8 1.84984 0.00007 -0.00046 -0.00066 -0.00113 1.84871 R9 2.70650 -0.00285 0.00002 0.00006 0.00008 2.70657 R10 2.07129 0.00021 -0.00008 -0.00130 -0.00138 2.06991 R11 2.06718 0.00028 -0.00021 -0.00128 -0.00149 2.06569 R12 3.05789 -0.00489 0.00010 0.00330 0.00340 3.06129 R13 2.78221 -0.00014 -0.00032 -0.00155 -0.00187 2.78034 R14 3.05437 0.00028 0.00013 -0.00066 -0.00053 3.05384 R15 3.04551 0.00250 0.00059 0.00300 0.00359 3.04910 R16 1.84500 0.00100 -0.00050 0.00085 0.00035 1.84535 R17 1.83401 0.00056 -0.00028 -0.00148 -0.00176 1.83225 A1 2.11755 0.00015 -0.00092 -0.00292 -0.00394 2.11361 A2 2.11603 -0.00050 -0.00067 -0.00388 -0.00465 2.11139 A3 2.04905 0.00036 0.00149 0.00620 0.00759 2.05663 A4 1.93435 0.00001 0.00000 0.00092 0.00092 1.93527 A5 1.90365 0.00189 0.00184 0.00343 0.00529 1.90894 A6 1.93255 0.00140 0.00071 0.00875 0.00945 1.94200 A7 1.90928 -0.00058 0.00218 0.00923 0.01134 1.92062 A8 1.93180 -0.00440 -0.00478 -0.02374 -0.02855 1.90326 A9 1.90257 0.00085 0.00041 0.00370 0.00391 1.90647 A10 1.88362 0.00085 -0.00027 -0.00113 -0.00155 1.88206 A11 1.84260 -0.00063 -0.00231 -0.00956 -0.01187 1.83072 A12 1.87622 -0.00460 -0.00354 -0.01392 -0.01748 1.85874 A13 1.95274 0.00425 0.00288 0.01576 0.01877 1.97150 A14 1.90452 -0.00198 -0.00431 -0.02221 -0.02644 1.87808 A15 1.88344 0.00141 0.00224 0.00440 0.00667 1.89011 A16 1.95250 0.00134 0.00350 0.02017 0.02331 1.97581 A17 1.89513 -0.00030 -0.00055 -0.00319 -0.00374 1.89139 A18 2.13893 -0.00660 0.00122 0.00288 0.00410 2.14303 A19 1.96763 0.00178 0.00249 0.01196 0.01441 1.98203 A20 1.81242 -0.00620 -0.00338 -0.02413 -0.02751 1.78491 A21 1.80299 0.00156 0.00233 0.00983 0.01222 1.81521 A22 2.05743 0.00142 -0.00069 0.00026 -0.00040 2.05703 A23 2.02026 -0.00051 -0.00121 -0.01070 -0.01198 2.00828 A24 1.77129 0.00144 0.00046 0.01247 0.01303 1.78432 A25 1.92949 0.00008 0.00303 0.01095 0.01398 1.94347 A26 1.93186 -0.00047 0.00034 0.00261 0.00295 1.93480 D1 -3.04590 -0.00019 0.00048 0.00659 0.00708 -3.03883 D2 0.13127 -0.00047 0.00494 0.02589 0.03083 0.16210 D3 0.19824 -0.00191 0.00716 0.01922 0.02634 0.22458 D4 -1.93164 0.00143 0.01143 0.04094 0.05242 -1.87922 D5 2.27777 -0.00010 0.00999 0.03122 0.04120 2.31896 D6 -2.97890 -0.00162 0.00270 -0.00004 0.00263 -2.97626 D7 1.17441 0.00172 0.00698 0.02168 0.02871 1.20312 D8 -0.89937 0.00019 0.00554 0.01196 0.01749 -0.88189 D9 -0.17585 0.00033 -0.00882 -0.00601 -0.01482 -0.19067 D10 1.95448 0.00049 -0.00978 -0.00811 -0.01788 1.93661 D11 -2.25954 -0.00057 -0.01276 -0.02140 -0.03416 -2.29371 D12 -2.99110 -0.00130 -0.00300 0.00465 0.00178 -2.98932 D13 -0.92628 -0.00002 -0.00079 0.01036 0.00957 -0.91670 D14 1.17128 0.00098 -0.00250 0.00157 -0.00108 1.17020 D15 1.17877 -0.00167 -0.00260 0.01036 0.00795 1.18672 D16 -3.03958 -0.00039 -0.00039 0.01607 0.01574 -3.02385 D17 -0.94203 0.00061 -0.00210 0.00728 0.00508 -0.93694 D18 -0.90186 -0.00067 -0.00009 0.02035 0.02035 -0.88150 D19 1.16297 0.00062 0.00211 0.02607 0.02814 1.19111 D20 -3.02266 0.00162 0.00040 0.01728 0.01749 -3.00517 D21 -2.18968 0.00783 0.04345 0.31499 0.35859 -1.83109 D22 1.98447 0.00458 0.04074 0.30162 0.34247 2.32694 D23 -0.09915 0.00324 0.03796 0.29068 0.32837 0.22922 D24 3.05437 0.00047 0.01990 0.08133 0.10111 -3.12771 D25 0.80780 0.00207 0.02163 0.09093 0.11254 0.92034 D26 -1.03540 0.00196 0.02143 0.08193 0.10351 -0.93189 D27 0.68656 -0.00030 -0.00708 -0.15339 -0.16034 0.52622 D28 -1.50386 0.00150 -0.00708 -0.14943 -0.15656 -1.66042 D29 2.55359 0.00004 -0.00541 -0.14583 -0.15132 2.40227 D30 -2.59015 -0.00223 -0.01354 -0.08833 -0.10180 -2.69195 D31 -0.43098 0.00086 -0.00942 -0.07244 -0.08189 -0.51286 D32 1.81863 0.00348 -0.01074 -0.06929 -0.08007 1.73856 Item Value Threshold Converged? Maximum Force 0.007834 0.000450 NO RMS Force 0.002211 0.000300 NO Maximum Displacement 1.106139 0.001800 NO RMS Displacement 0.331995 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207432 0.000000 3 O 2.224883 1.346383 0.000000 4 C 2.387997 1.530527 2.465708 0.000000 5 O 2.646612 2.395640 3.629399 1.403912 0.000000 6 C 3.367540 2.528244 3.099340 1.532340 2.392332 7 O 4.588792 3.743471 4.317136 2.376115 2.833392 8 P 5.516104 4.924858 5.718500 3.546331 3.393977 9 O 6.825351 6.155870 6.872833 4.684560 4.517077 10 O 4.866216 4.588875 5.676128 3.321763 2.553955 11 O 5.867086 5.388414 6.095847 4.301446 4.279616 12 H 3.020120 1.920087 0.970697 2.454698 3.789354 13 H 3.162252 2.170829 2.712509 1.101830 2.050391 14 H 2.018552 2.230869 3.572752 1.906305 0.978295 15 H 3.744936 2.761362 2.829309 2.203921 3.358914 16 H 3.290688 2.794335 3.526883 2.134543 2.568402 17 H 4.269054 3.983817 5.122018 2.691367 1.739891 18 H 6.784135 6.343642 7.065325 5.228625 5.101549 6 7 8 9 10 6 C 0.000000 7 O 1.432257 0.000000 8 P 2.681134 1.619965 0.000000 9 O 3.926632 2.587377 1.471293 0.000000 10 O 3.023634 2.519589 1.616022 2.645442 0.000000 11 O 3.068283 2.548084 1.613515 2.603772 2.513965 12 H 2.915209 3.933880 5.464066 6.482520 5.653290 13 H 2.143893 2.517231 3.847463 4.708710 3.832092 14 H 2.935549 3.655999 4.158057 5.370941 3.148624 15 H 1.095348 2.058178 3.452541 4.558927 4.062194 16 H 1.093117 2.116618 2.776313 4.200196 2.850451 17 H 2.837302 2.491189 2.171239 3.130785 0.976516 18 H 4.028130 3.373814 2.158119 2.675756 3.014693 11 12 13 14 15 11 O 0.000000 12 H 5.944273 0.000000 13 H 4.857923 2.375120 0.000000 14 H 4.811373 3.974428 2.711281 0.000000 15 H 3.611071 2.470548 2.570930 3.816485 0.000000 16 H 2.689698 3.597490 3.031999 2.849044 1.774637 17 H 3.284109 5.115100 3.121534 2.439476 3.917652 18 H 0.969587 6.901114 5.746120 5.631981 4.545268 16 17 18 16 H 0.000000 17 H 2.873255 0.000000 18 H 3.643409 3.900781 0.000000 Framework group C1[X(C3H7O7P)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.300029 0.881873 0.695271 2 6 0 2.839757 -0.026566 0.046595 3 8 0 3.523146 -1.173646 -0.126413 4 6 0 1.428007 0.059428 -0.538279 5 8 0 0.966904 1.382480 -0.449487 6 6 0 0.458436 -0.859534 0.212393 7 8 0 -0.763097 -0.859801 -0.535417 8 15 0 -2.083917 -0.052285 -0.058302 9 8 0 -3.229075 -0.207466 -0.968925 10 8 0 -1.507027 1.437946 0.182394 11 8 0 -2.334445 -0.569585 1.449367 12 1 0 3.060137 -1.762514 -0.743754 13 1 0 1.437580 -0.251433 -1.595304 14 1 0 1.615691 1.836855 0.124688 15 1 0 0.817556 -1.891808 0.284701 16 1 0 0.343724 -0.463013 1.224577 17 1 0 -0.755108 1.628260 -0.410886 18 1 0 -3.269509 -0.486449 1.691941 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3515682 0.4819638 0.4553321 183 basis functions, 360 primitive gaussians, 183 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 815.2515381242 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -986.518302839 A.U. after 15 cycles Convg = 0.7308D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.026279604 RMS 0.008750171 Step number 33 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.83D-01 RLast= 7.07D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00031 0.00206 0.00577 0.01090 0.01338 Eigenvalues --- 0.02277 0.02541 0.04085 0.04937 0.05459 Eigenvalues --- 0.05704 0.06776 0.07198 0.08425 0.11797 Eigenvalues --- 0.13146 0.14520 0.14692 0.15696 0.15834 Eigenvalues --- 0.16465 0.16931 0.18227 0.18942 0.19605 Eigenvalues --- 0.21902 0.22333 0.24393 0.25813 0.28243 Eigenvalues --- 0.29728 0.34101 0.34229 0.34499 0.37714 Eigenvalues --- 0.43198 0.46327 0.51739 0.54849 0.59090 Eigenvalues --- 0.76055 0.77150 0.78150 0.79716 0.90702 Eigenvalues --- 0.96298 0.99080 1.021611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.22999 0.77001 Cosine: 0.995 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 7 vectors. Maximum step size ( 0.354) exceeded in Quadratic search. -- Step size scaled by 0.260 Iteration 1 RMS(Cart)= 0.09461750 RMS(Int)= 0.00364510 Iteration 2 RMS(Cart)= 0.00522086 RMS(Int)= 0.00008141 Iteration 3 RMS(Cart)= 0.00001484 RMS(Int)= 0.00008025 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008025 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28172 0.00253 0.00018 -0.00020 -0.00002 2.28170 R2 2.54429 -0.00061 0.00030 -0.00427 -0.00397 2.54033 R3 2.89228 -0.00062 0.00057 0.00127 0.00185 2.89412 R4 1.83435 0.00226 0.00058 -0.00069 -0.00011 1.83424 R5 2.65301 0.00342 0.00136 0.00381 0.00516 2.65817 R6 2.89570 0.01586 0.00240 -0.00633 -0.00393 2.89177 R7 2.08216 -0.00119 -0.00031 -0.00070 -0.00101 2.08114 R8 1.84871 0.00225 0.00023 0.00221 0.00244 1.85115 R9 2.70657 0.00381 -0.00002 -0.00145 -0.00146 2.70511 R10 2.06991 -0.00022 0.00028 0.00134 0.00162 2.07152 R11 2.06569 0.00112 0.00030 0.00188 0.00218 2.06787 R12 3.06129 0.01176 -0.00068 0.00164 0.00096 3.06225 R13 2.78034 0.00225 0.00037 -0.00083 -0.00046 2.77988 R14 3.05384 -0.00995 0.00011 -0.00589 -0.00578 3.04806 R15 3.04910 0.00248 -0.00072 0.01023 0.00951 3.05861 R16 1.84535 0.00266 -0.00007 0.00604 0.00597 1.85132 R17 1.83225 0.00101 0.00035 -0.00046 -0.00011 1.83214 A1 2.11361 0.00288 0.00079 0.00388 0.00468 2.11829 A2 2.11139 -0.00107 0.00093 -0.00987 -0.00892 2.10247 A3 2.05663 -0.00177 -0.00152 0.00577 0.00427 2.06090 A4 1.93527 0.00043 -0.00019 0.00865 0.00846 1.94374 A5 1.90894 -0.00925 -0.00106 -0.01258 -0.01361 1.89532 A6 1.94200 -0.00672 -0.00189 -0.00279 -0.00466 1.93734 A7 1.92062 0.00347 -0.00227 0.00414 0.00188 1.92250 A8 1.90326 0.01955 0.00572 0.00816 0.01385 1.91711 A9 1.90647 -0.00404 -0.00078 0.00867 0.00790 1.91437 A10 1.88206 -0.00271 0.00031 -0.00511 -0.00482 1.87724 A11 1.83072 0.00691 0.00238 0.00565 0.00803 1.83876 A12 1.85874 0.02628 0.00350 0.01430 0.01773 1.87647 A13 1.97150 -0.01752 -0.00376 -0.00800 -0.01173 1.95977 A14 1.87808 0.00824 0.00530 0.00223 0.00739 1.88547 A15 1.89011 -0.00887 -0.00134 -0.00790 -0.00918 1.88093 A16 1.97581 -0.01080 -0.00467 0.00792 0.00310 1.97891 A17 1.89139 0.00217 0.00075 -0.00816 -0.00740 1.88400 A18 2.14303 0.02603 -0.00082 0.02466 0.02384 2.16687 A19 1.98203 -0.00968 -0.00289 0.02130 0.01816 2.00020 A20 1.78491 0.02614 0.00552 -0.00215 0.00341 1.78832 A21 1.81521 -0.00829 -0.00245 -0.01333 -0.01590 1.79931 A22 2.05703 -0.00124 0.00008 -0.00140 -0.00129 2.05574 A23 2.00828 0.00259 0.00240 -0.03505 -0.03262 1.97565 A24 1.78432 -0.00804 -0.00261 0.03278 0.03024 1.81456 A25 1.94347 0.00435 -0.00280 -0.00262 -0.00543 1.93804 A26 1.93480 -0.00135 -0.00059 -0.01699 -0.01758 1.91722 D1 -3.03883 -0.00014 -0.00142 -0.02380 -0.02521 -3.06404 D2 0.16210 -0.00093 -0.00618 -0.01928 -0.02546 0.13664 D3 0.22458 0.00683 -0.00528 0.00269 -0.00256 0.22202 D4 -1.87922 -0.00718 -0.01051 0.00259 -0.00795 -1.88717 D5 2.31896 -0.00176 -0.00826 0.00805 -0.00019 2.31877 D6 -2.97626 0.00777 -0.00053 -0.00133 -0.00184 -2.97811 D7 1.20312 -0.00625 -0.00576 -0.00144 -0.00723 1.19589 D8 -0.88189 -0.00083 -0.00351 0.00402 0.00053 -0.88136 D9 -0.19067 -0.00124 0.00297 0.01003 0.01301 -0.17766 D10 1.93661 -0.00300 0.00358 0.00385 0.00736 1.94397 D11 -2.29371 0.00265 0.00685 0.00735 0.01426 -2.27945 D12 -2.98932 0.00273 -0.00036 0.05154 0.05121 -2.93811 D13 -0.91670 -0.00117 -0.00192 0.04652 0.04457 -0.87214 D14 1.17020 -0.00359 0.00022 0.03303 0.03320 1.20340 D15 1.18672 0.00564 -0.00159 0.06362 0.06207 1.24879 D16 -3.02385 0.00174 -0.00315 0.05860 0.05542 -2.96842 D17 -0.93694 -0.00067 -0.00102 0.04510 0.04406 -0.89289 D18 -0.88150 0.00118 -0.00408 0.05166 0.04764 -0.83387 D19 1.19111 -0.00272 -0.00564 0.04663 0.04099 1.23211 D20 -3.00517 -0.00513 -0.00351 0.03314 0.02963 -2.97554 D21 -1.83109 -0.02550 -0.07188 0.06262 -0.00933 -1.84043 D22 2.32694 -0.01479 -0.06865 0.06833 -0.00033 2.32661 D23 0.22922 -0.00459 -0.06583 0.07903 0.01328 0.24250 D24 -3.12771 0.00119 -0.02027 -0.05698 -0.07704 3.07843 D25 0.92034 -0.01021 -0.02256 -0.06682 -0.08947 0.83086 D26 -0.93189 -0.00753 -0.02075 -0.09732 -0.11817 -1.05006 D27 0.52622 0.00130 0.03214 -0.06075 -0.02870 0.49752 D28 -1.66042 -0.00627 0.03139 -0.08581 -0.05435 -1.71478 D29 2.40227 -0.00218 0.03033 -0.06587 -0.03551 2.36676 D30 -2.69195 0.01427 0.02041 0.13308 0.15316 -2.53880 D31 -0.51286 -0.00257 0.01642 0.12816 0.14493 -0.36793 D32 1.73856 -0.00871 0.01605 0.12878 0.14481 1.88337 Item Value Threshold Converged? Maximum Force 0.026280 0.000450 NO RMS Force 0.008750 0.000300 NO Maximum Displacement 0.440048 0.001800 NO RMS Displacement 0.095072 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207422 0.000000 3 O 2.225936 1.344282 0.000000 4 C 2.382925 1.531503 2.467955 0.000000 5 O 2.621630 2.387046 3.623706 1.406644 0.000000 6 C 3.361020 2.523298 3.092811 1.530258 2.404498 7 O 4.601404 3.745740 4.296739 2.389402 2.901253 8 P 5.584838 4.969048 5.732328 3.580521 3.497670 9 O 6.863696 6.171725 6.861469 4.692958 4.588850 10 O 4.955709 4.657342 5.718890 3.373353 2.682478 11 O 6.045277 5.516394 6.172950 4.401847 4.460294 12 H 3.024974 1.923553 0.970636 2.464480 3.798835 13 H 3.159341 2.172654 2.717692 1.101294 2.057953 14 H 1.990252 2.222911 3.563377 1.915174 0.979587 15 H 3.706365 2.726135 2.791675 2.194464 3.361039 16 H 3.305358 2.811416 3.545005 2.139082 2.571399 17 H 4.277898 3.989681 5.116323 2.691420 1.808646 18 H 6.997276 6.477726 7.127634 5.322035 5.308593 6 7 8 9 10 6 C 0.000000 7 O 1.431483 0.000000 8 P 2.698071 1.620471 0.000000 9 O 3.946559 2.602841 1.471049 0.000000 10 O 3.008821 2.521058 1.612962 2.641549 0.000000 11 O 3.133468 2.536514 1.618547 2.580570 2.545888 12 H 2.902450 3.897907 5.449673 6.446292 5.677696 13 H 2.138065 2.509704 3.841252 4.670775 3.868792 14 H 2.954946 3.727016 4.288281 5.467180 3.308645 15 H 1.096203 2.051486 3.459487 4.584088 4.039505 16 H 1.094271 2.118948 2.809903 4.238290 2.812876 17 H 2.765799 2.480625 2.167055 3.145817 0.979676 18 H 4.076558 3.324534 2.150653 2.597190 3.101831 11 12 13 14 15 11 O 0.000000 12 H 5.964370 0.000000 13 H 4.896141 2.394626 0.000000 14 H 5.045188 3.979592 2.718787 0.000000 15 H 3.632881 2.429826 2.571736 3.812566 0.000000 16 H 2.817737 3.603363 3.030742 2.872214 1.771515 17 H 3.302005 5.111081 3.144017 2.516297 3.852505 18 H 0.969529 6.884732 5.752968 5.913280 4.535770 16 17 18 16 H 0.000000 17 H 2.754167 0.000000 18 H 3.784437 3.966048 0.000000 Framework group C1[X(C3H7O7P)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.363088 0.828159 0.687375 2 6 0 2.865443 -0.057417 0.034710 3 8 0 3.504696 -1.222826 -0.165970 4 6 0 1.446892 0.092041 -0.522854 5 8 0 1.053712 1.436471 -0.394145 6 6 0 0.464842 -0.810436 0.227346 7 8 0 -0.759400 -0.825263 -0.514379 8 15 0 -2.102472 -0.035447 -0.069100 9 8 0 -3.213556 -0.127229 -1.028815 10 8 0 -1.539671 1.432514 0.291447 11 8 0 -2.449421 -0.685603 1.371947 12 1 0 3.006035 -1.801107 -0.765189 13 1 0 1.423503 -0.201349 -1.584090 14 1 0 1.739543 1.854734 0.166464 15 1 0 0.823425 -1.843653 0.301796 16 1 0 0.352654 -0.418494 1.242839 17 1 0 -0.736016 1.638834 -0.229451 18 1 0 -3.410702 -0.732182 1.489232 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3481168 0.4732160 0.4453257 183 basis functions, 360 primitive gaussians, 183 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 811.4249159049 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -986.521358854 A.U. after 12 cycles Convg = 0.5534D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013217624 RMS 0.004146312 Step number 34 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.31D-01 RLast= 3.54D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00056 0.00205 0.00571 0.01141 0.01337 Eigenvalues --- 0.02175 0.02554 0.04146 0.04784 0.05485 Eigenvalues --- 0.05687 0.06521 0.07314 0.08429 0.11894 Eigenvalues --- 0.13347 0.14585 0.15174 0.15334 0.15939 Eigenvalues --- 0.16067 0.17223 0.18448 0.18908 0.19720 Eigenvalues --- 0.20633 0.22538 0.24382 0.25797 0.28208 Eigenvalues --- 0.30351 0.34081 0.34252 0.34514 0.37679 Eigenvalues --- 0.44806 0.46464 0.52613 0.58377 0.72689 Eigenvalues --- 0.76540 0.77296 0.79549 0.85064 0.92081 Eigenvalues --- 0.96263 1.01675 1.079911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.53917 -0.53917 Cosine: 0.998 > 0.970 Length: 0.991 GDIIS step was calculated using 2 of the last 8 vectors. Maximum step size ( 0.354) exceeded in Quadratic search. -- Step size scaled by 0.093 Iteration 1 RMS(Cart)= 0.07506809 RMS(Int)= 0.00246884 Iteration 2 RMS(Cart)= 0.00393902 RMS(Int)= 0.00005069 Iteration 3 RMS(Cart)= 0.00001273 RMS(Int)= 0.00005000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28170 0.00314 -0.00000 0.00065 0.00065 2.28235 R2 2.54033 -0.00024 -0.00020 0.00432 0.00412 2.54444 R3 2.89412 0.00077 0.00009 -0.00029 -0.00020 2.89392 R4 1.83424 0.00213 -0.00001 0.00078 0.00078 1.83502 R5 2.65817 0.00380 0.00026 -0.00038 -0.00012 2.65805 R6 2.89177 0.00972 -0.00020 0.00897 0.00877 2.90054 R7 2.08114 -0.00098 -0.00005 -0.00130 -0.00135 2.07979 R8 1.85115 0.00098 0.00012 -0.00164 -0.00152 1.84963 R9 2.70511 -0.00274 -0.00007 -0.00190 -0.00198 2.70314 R10 2.07152 -0.00049 0.00008 -0.00106 -0.00098 2.07055 R11 2.06787 0.00056 0.00011 -0.00030 -0.00019 2.06768 R12 3.06225 0.00420 0.00005 -0.00066 -0.00062 3.06163 R13 2.77988 0.00302 -0.00002 0.00090 0.00088 2.78076 R14 3.04806 -0.00566 -0.00029 0.00313 0.00284 3.05090 R15 3.05861 -0.00031 0.00048 -0.00819 -0.00772 3.05089 R16 1.85132 0.00291 0.00030 -0.00440 -0.00410 1.84722 R17 1.83214 0.00121 -0.00001 0.00051 0.00050 1.83265 A1 2.11829 0.00077 0.00023 -0.00266 -0.00243 2.11586 A2 2.10247 0.00135 -0.00045 0.00937 0.00892 2.11139 A3 2.06090 -0.00206 0.00021 -0.00642 -0.00621 2.05469 A4 1.94374 -0.00103 0.00042 -0.00961 -0.00918 1.93455 A5 1.89532 -0.00195 -0.00068 0.00977 0.00909 1.90442 A6 1.93734 -0.00272 -0.00023 -0.00239 -0.00264 1.93470 A7 1.92250 0.00101 0.00009 0.00045 0.00056 1.92306 A8 1.91711 0.00716 0.00069 0.00108 0.00177 1.91888 A9 1.91437 -0.00318 0.00040 -0.01583 -0.01542 1.89895 A10 1.87724 -0.00027 -0.00024 0.00650 0.00625 1.88349 A11 1.83876 0.00401 0.00040 -0.00293 -0.00253 1.83622 A12 1.87647 0.00793 0.00089 -0.00626 -0.00539 1.87108 A13 1.95977 -0.00635 -0.00059 0.00066 0.00007 1.95984 A14 1.88547 0.00543 0.00037 0.00565 0.00597 1.89144 A15 1.88093 -0.00192 -0.00046 0.00514 0.00469 1.88562 A16 1.97891 -0.00638 0.00016 -0.01333 -0.01318 1.96573 A17 1.88400 0.00089 -0.00037 0.00783 0.00744 1.89144 A18 2.16687 0.00243 0.00120 -0.02462 -0.02343 2.14344 A19 2.00020 -0.00890 0.00091 -0.02428 -0.02348 1.97672 A20 1.78832 0.01322 0.00017 0.00940 0.00963 1.79795 A21 1.79931 -0.00156 -0.00080 0.00953 0.00876 1.80807 A22 2.05574 0.00216 -0.00006 0.00340 0.00345 2.05919 A23 1.97565 0.00536 -0.00164 0.03452 0.03296 2.00861 A24 1.81456 -0.01041 0.00152 -0.03465 -0.03305 1.78151 A25 1.93804 0.00596 -0.00027 0.00707 0.00680 1.94484 A26 1.91722 -0.00114 -0.00088 0.01368 0.01280 1.93002 D1 -3.06404 0.00044 -0.00126 0.02202 0.02074 -3.04330 D2 0.13664 -0.00077 -0.00128 0.01611 0.01485 0.15149 D3 0.22202 0.00267 -0.00013 0.01829 0.01816 0.24018 D4 -1.88717 -0.00324 -0.00040 0.01210 0.01170 -1.87548 D5 2.31877 -0.00183 -0.00001 0.00524 0.00523 2.32400 D6 -2.97811 0.00384 -0.00009 0.02372 0.02364 -2.95447 D7 1.19589 -0.00207 -0.00036 0.01754 0.01718 1.21307 D8 -0.88136 -0.00065 0.00003 0.01068 0.01071 -0.87064 D9 -0.17766 -0.00123 0.00065 -0.04920 -0.04858 -0.22624 D10 1.94397 -0.00139 0.00037 -0.04532 -0.04495 1.89902 D11 -2.27945 0.00064 0.00072 -0.04624 -0.04550 -2.32495 D12 -2.93811 -0.00024 0.00257 -0.07929 -0.07673 -3.01484 D13 -0.87214 -0.00123 0.00224 -0.07659 -0.07436 -0.94650 D14 1.20340 -0.00041 0.00167 -0.06286 -0.06119 1.14221 D15 1.24879 -0.00074 0.00311 -0.09066 -0.08754 1.16124 D16 -2.96842 -0.00173 0.00278 -0.08795 -0.08518 -3.05360 D17 -0.89289 -0.00091 0.00221 -0.07423 -0.07201 -0.96490 D18 -0.83387 -0.00080 0.00239 -0.07605 -0.07366 -0.90752 D19 1.23211 -0.00178 0.00206 -0.07335 -0.07129 1.16081 D20 -2.97554 -0.00096 0.00149 -0.05962 -0.05812 -3.03366 D21 -1.84043 -0.01024 -0.00047 -0.08392 -0.08443 -1.92486 D22 2.32661 -0.00608 -0.00002 -0.08407 -0.08409 2.24252 D23 0.24250 -0.00200 0.00067 -0.08917 -0.08845 0.15405 D24 3.07843 -0.00207 -0.00386 0.04970 0.04594 3.12438 D25 0.83086 -0.00914 -0.00449 0.05398 0.04948 0.88035 D26 -1.05006 -0.00167 -0.00593 0.08522 0.07919 -0.97087 D27 0.49752 -0.00167 -0.00144 0.06710 0.06569 0.56321 D28 -1.71478 -0.00229 -0.00273 0.08899 0.08632 -1.62846 D29 2.36676 -0.00222 -0.00178 0.06977 0.06791 2.43467 D30 -2.53880 0.00716 0.00768 -0.07200 -0.06449 -2.60329 D31 -0.36793 -0.00177 0.00727 -0.07556 -0.06804 -0.43597 D32 1.88337 -0.00328 0.00726 -0.07429 -0.06710 1.81627 Item Value Threshold Converged? Maximum Force 0.013218 0.000450 NO RMS Force 0.004146 0.000300 NO Maximum Displacement 0.183078 0.001800 NO RMS Displacement 0.074921 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207767 0.000000 3 O 2.226646 1.346461 0.000000 4 C 2.389062 1.531399 2.465099 0.000000 5 O 2.644975 2.394657 3.627083 1.406578 0.000000 6 C 3.362601 2.524743 3.097266 1.534898 2.409811 7 O 4.587168 3.749700 4.329152 2.387663 2.849444 8 P 5.548327 4.959797 5.738456 3.608171 3.504993 9 O 6.834357 6.172988 6.889145 4.714163 4.565829 10 O 4.928019 4.668315 5.739822 3.449586 2.765034 11 O 5.945435 5.436257 6.087613 4.381613 4.467360 12 H 3.021484 1.919965 0.971048 2.451546 3.785049 13 H 3.165007 2.172432 2.709261 1.100577 2.046363 14 H 2.023534 2.237976 3.579631 1.912794 0.978785 15 H 3.746100 2.758178 2.825045 2.198234 3.369406 16 H 3.283990 2.787641 3.514240 2.147502 2.613446 17 H 4.325346 4.083327 5.229275 2.838429 1.924513 18 H 6.887266 6.400900 7.052138 5.312908 5.314310 6 7 8 9 10 6 C 0.000000 7 O 1.430438 0.000000 8 P 2.680028 1.620145 0.000000 9 O 3.921946 2.583218 1.471515 0.000000 10 O 3.020260 2.531700 1.614467 2.645991 0.000000 11 O 3.078428 2.541854 1.614464 2.605049 2.510647 12 H 2.911347 3.949708 5.484165 6.503505 5.728970 13 H 2.146275 2.544792 3.934678 4.766070 4.020929 14 H 2.938533 3.654467 4.229699 5.392576 3.282036 15 H 1.095687 2.053610 3.422740 4.540952 4.036711 16 H 1.094170 2.108962 2.757785 4.185753 2.772038 17 H 2.850864 2.519916 2.171473 3.120827 0.977507 18 H 4.031641 3.349188 2.155883 2.656960 3.044928 11 12 13 14 15 11 O 0.000000 12 H 5.911304 0.000000 13 H 4.924135 2.369253 0.000000 14 H 4.975496 3.979853 2.719843 0.000000 15 H 3.545026 2.456589 2.553014 3.822276 0.000000 16 H 2.729378 3.583214 3.042706 2.868232 1.775796 17 H 3.292102 5.247091 3.356780 2.518784 3.934412 18 H 0.969795 6.852100 5.807640 5.831993 4.460709 16 17 18 16 H 0.000000 17 H 2.793480 0.000000 18 H 3.690806 3.930603 0.000000 Framework group C1[X(C3H7O7P)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.318465 0.832657 0.746897 2 6 0 2.856072 -0.047967 0.061773 3 8 0 3.515297 -1.207272 -0.123676 4 6 0 1.466633 0.090026 -0.567194 5 8 0 1.051395 1.430898 -0.477192 6 6 0 0.453678 -0.820374 0.140624 7 8 0 -0.763501 -0.761871 -0.608514 8 15 0 -2.102390 -0.038315 -0.052897 9 8 0 -3.224055 -0.082177 -1.004371 10 8 0 -1.564634 1.409303 0.417979 11 8 0 -2.373113 -0.773517 1.358726 12 1 0 3.052397 -1.768930 -0.766483 13 1 0 1.499529 -0.200668 -1.628177 14 1 0 1.676189 1.851777 0.147719 15 1 0 0.783650 -1.864759 0.170766 16 1 0 0.332386 -0.467214 1.169105 17 1 0 -0.822234 1.713493 -0.140437 18 1 0 -3.323201 -0.803253 1.550948 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3123641 0.4746170 0.4486505 183 basis functions, 360 primitive gaussians, 183 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 811.1247101705 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -986.522370843 A.U. after 12 cycles Convg = 0.8036D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005229932 RMS 0.002068037 Step number 35 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.94D-01 RLast= 3.54D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00122 0.00365 0.00534 0.01069 0.01289 Eigenvalues --- 0.02273 0.02477 0.03715 0.04464 0.05459 Eigenvalues --- 0.05623 0.06463 0.07149 0.08436 0.11887 Eigenvalues --- 0.13908 0.14475 0.15085 0.15607 0.16027 Eigenvalues --- 0.16622 0.17312 0.18850 0.19423 0.19686 Eigenvalues --- 0.22027 0.24181 0.25719 0.26607 0.28232 Eigenvalues --- 0.29770 0.34015 0.34228 0.34509 0.37379 Eigenvalues --- 0.44650 0.46405 0.52519 0.58445 0.71139 Eigenvalues --- 0.76398 0.77218 0.79321 0.84506 0.92387 Eigenvalues --- 0.96524 1.01765 1.041601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.91934 0.45573 -0.37506 Cosine: 0.988 > 0.840 Length: 1.004 GDIIS step was calculated using 3 of the last 9 vectors. Maximum step size ( 0.354) exceeded in Quadratic search. -- Step size scaled by 0.287 Iteration 1 RMS(Cart)= 0.04102413 RMS(Int)= 0.00180390 Iteration 2 RMS(Cart)= 0.00182331 RMS(Int)= 0.00004965 Iteration 3 RMS(Cart)= 0.00000489 RMS(Int)= 0.00004946 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004946 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28235 0.00154 -0.00002 0.00085 0.00083 2.28318 R2 2.54444 -0.00049 -0.00052 -0.00128 -0.00180 2.54265 R3 2.89392 -0.00024 0.00020 0.00213 0.00233 2.89626 R4 1.83502 0.00180 -0.00003 -0.00024 -0.00027 1.83474 R5 2.65805 0.00523 0.00056 0.00843 0.00899 2.66703 R6 2.90054 0.00518 -0.00063 0.00306 0.00244 2.90297 R7 2.07979 -0.00062 -0.00008 -0.00380 -0.00388 2.07591 R8 1.84963 0.00128 0.00030 0.00176 0.00206 1.85169 R9 2.70314 -0.00229 -0.00011 -0.00771 -0.00782 2.69531 R10 2.07055 -0.00011 0.00020 0.00040 0.00060 2.07114 R11 2.06768 0.00045 0.00024 0.00305 0.00329 2.07097 R12 3.06163 0.00022 0.00012 0.00410 0.00422 3.06585 R13 2.78076 0.00155 -0.00007 -0.00017 -0.00024 2.78052 R14 3.05090 -0.00499 -0.00069 -0.00797 -0.00866 3.04224 R15 3.05089 0.00172 0.00120 0.00745 0.00865 3.05955 R16 1.84722 0.00362 0.00074 0.00690 0.00763 1.85485 R17 1.83265 0.00098 -0.00002 -0.00018 -0.00020 1.83244 A1 2.11586 0.00179 0.00056 0.00252 0.00308 2.11894 A2 2.11139 -0.00050 -0.00117 -0.00365 -0.00481 2.10658 A3 2.05469 -0.00127 0.00060 0.00118 0.00178 2.05647 A4 1.93455 0.00031 0.00112 0.00008 0.00120 1.93576 A5 1.90442 -0.00229 -0.00167 -0.00776 -0.00940 1.89502 A6 1.93470 -0.00143 -0.00044 -0.00687 -0.00727 1.92743 A7 1.92306 0.00079 0.00019 0.01057 0.01074 1.93380 A8 1.91888 0.00481 0.00145 0.01564 0.01708 1.93596 A9 1.89895 -0.00131 0.00121 -0.01258 -0.01138 1.88757 A10 1.88349 -0.00050 -0.00066 0.00109 0.00045 1.88394 A11 1.83622 0.00273 0.00092 0.00303 0.00395 1.84017 A12 1.87108 0.00325 0.00203 0.01450 0.01647 1.88755 A13 1.95984 -0.00251 -0.00126 -0.01332 -0.01451 1.94533 A14 1.89144 0.00280 0.00066 0.01238 0.01299 1.90443 A15 1.88562 -0.00098 -0.00110 -0.00627 -0.00730 1.87832 A16 1.96573 -0.00298 0.00064 -0.00470 -0.00431 1.96142 A17 1.89144 0.00028 -0.00097 -0.00301 -0.00394 1.88750 A18 2.14344 -0.00135 0.00311 0.00115 0.00425 2.14770 A19 1.97672 -0.00298 0.00250 -0.00093 0.00145 1.97817 A20 1.79795 0.00310 0.00014 0.00784 0.00797 1.80592 A21 1.80807 -0.00110 -0.00191 -0.00819 -0.01017 1.79790 A22 2.05919 0.00259 -0.00022 0.00576 0.00551 2.06471 A23 2.00861 0.00093 -0.00427 -0.00975 -0.01407 1.99454 A24 1.78151 -0.00268 0.00402 0.00560 0.00964 1.79115 A25 1.94484 -0.00014 -0.00074 0.01027 0.00953 1.95437 A26 1.93002 -0.00099 -0.00219 -0.01061 -0.01280 1.91722 D1 -3.04330 -0.00017 -0.00319 -0.00630 -0.00948 -3.05278 D2 0.15149 -0.00069 -0.00308 -0.00746 -0.01054 0.14094 D3 0.24018 0.00156 -0.00070 0.03752 0.03686 0.27704 D4 -1.87548 -0.00201 -0.00113 0.02751 0.02637 -1.84911 D5 2.32400 -0.00099 -0.00014 0.02372 0.02356 2.34756 D6 -2.95447 0.00215 -0.00074 0.03888 0.03817 -2.91630 D7 1.21307 -0.00142 -0.00117 0.02886 0.02767 1.24074 D8 -0.87064 -0.00040 -0.00019 0.02507 0.02486 -0.84578 D9 -0.22624 -0.00050 0.00252 -0.06067 -0.05808 -0.28432 D10 1.89902 -0.00071 0.00183 -0.06426 -0.06241 1.83661 D11 -2.32495 0.00070 0.00259 -0.06134 -0.05884 -2.38378 D12 -3.01484 -0.00040 0.00728 -0.03797 -0.03061 -3.04545 D13 -0.94650 -0.00097 0.00651 -0.04410 -0.03759 -0.98409 D14 1.14221 -0.00032 0.00499 -0.04785 -0.04296 1.09925 D15 1.16124 0.00024 0.00870 -0.03411 -0.02530 1.13594 D16 -3.05360 -0.00034 0.00793 -0.04024 -0.03229 -3.08589 D17 -0.96490 0.00032 0.00640 -0.04400 -0.03765 -1.00255 D18 -0.90752 -0.00061 0.00683 -0.02843 -0.02153 -0.92906 D19 1.16081 -0.00118 0.00606 -0.03456 -0.02852 1.13230 D20 -3.03366 -0.00053 0.00453 -0.03831 -0.03388 -3.06755 D21 -1.92486 -0.00347 0.00095 0.04716 0.04813 -1.87673 D22 2.24252 -0.00178 0.00191 0.05829 0.06023 2.30275 D23 0.15405 0.00035 0.00347 0.06907 0.07249 0.22654 D24 3.12438 -0.00143 -0.00935 -0.01942 -0.02877 3.09561 D25 0.88035 -0.00507 -0.01077 -0.03185 -0.04265 0.83770 D26 -0.97087 -0.00283 -0.01454 -0.03782 -0.05232 -1.02319 D27 0.56321 -0.00133 -0.00461 -0.04856 -0.05317 0.51004 D28 -1.62846 -0.00168 -0.00784 -0.05759 -0.06545 -1.69391 D29 2.43467 -0.00242 -0.00539 -0.05327 -0.05864 2.37603 D30 -2.60329 0.00292 0.01796 0.14121 0.15910 -2.44419 D31 -0.43597 -0.00107 0.01716 0.12812 0.14534 -0.29063 D32 1.81627 0.00078 0.01712 0.13347 0.15060 1.96687 Item Value Threshold Converged? Maximum Force 0.005230 0.000450 NO RMS Force 0.002068 0.000300 NO Maximum Displacement 0.143322 0.001800 NO RMS Displacement 0.040653 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208207 0.000000 3 O 2.228103 1.345510 0.000000 4 C 2.387340 1.532633 2.466705 0.000000 5 O 2.636359 2.391446 3.622535 1.411334 0.000000 6 C 3.344633 2.520474 3.106745 1.536187 2.429029 7 O 4.573395 3.755342 4.351301 2.399822 2.870863 8 P 5.497430 4.940635 5.745504 3.599726 3.495427 9 O 6.789680 6.159515 6.904147 4.705796 4.546991 10 O 4.847549 4.621827 5.712388 3.426485 2.746652 11 O 5.910336 5.435532 6.113963 4.394222 4.489361 12 H 3.023093 1.919783 0.970904 2.453865 3.782490 13 H 3.174700 2.179765 2.712258 1.098526 2.040715 14 H 2.021772 2.244029 3.584476 1.920441 0.979873 15 H 3.737741 2.755528 2.837047 2.189289 3.379740 16 H 3.252185 2.772971 3.504699 2.159517 2.663899 17 H 4.195883 3.985727 5.148239 2.772370 1.861573 18 H 6.871328 6.399106 7.060374 5.315638 5.351902 6 7 8 9 10 6 C 0.000000 7 O 1.426297 0.000000 8 P 2.681542 1.622378 0.000000 9 O 3.921848 2.586243 1.471386 0.000000 10 O 3.012973 2.537867 1.609884 2.646248 0.000000 11 O 3.098113 2.536974 1.619043 2.597174 2.520410 12 H 2.929218 3.986279 5.512512 6.540710 5.722263 13 H 2.146234 2.571089 3.941821 4.775469 4.013750 14 H 2.931653 3.645333 4.174016 5.336486 3.203668 15 H 1.096003 2.044971 3.438605 4.552659 4.038465 16 H 1.095910 2.103730 2.763150 4.189462 2.782178 17 H 2.801489 2.521505 2.176669 3.154499 0.981546 18 H 4.027778 3.300517 2.151211 2.608841 3.113867 11 12 13 14 15 11 O 0.000000 12 H 5.957797 0.000000 13 H 4.944964 2.369735 0.000000 14 H 4.943647 3.986749 2.733409 0.000000 15 H 3.586899 2.470174 2.530922 3.819652 0.000000 16 H 2.744607 3.583055 3.051442 2.874100 1.774931 17 H 3.291240 5.190430 3.323806 2.395606 3.888718 18 H 0.969687 6.864717 5.800492 5.830361 4.457778 16 17 18 16 H 0.000000 17 H 2.756091 0.000000 18 H 3.712977 3.982878 0.000000 Framework group C1[X(C3H7O7P)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.271346 0.834050 0.783767 2 6 0 2.844797 -0.044213 0.072097 3 8 0 3.532584 -1.183899 -0.124021 4 6 0 1.464222 0.079802 -0.581813 5 8 0 1.051621 1.427507 -0.508911 6 6 0 0.454284 -0.841757 0.118632 7 8 0 -0.773771 -0.786230 -0.604639 8 15 0 -2.094316 -0.024938 -0.049028 9 8 0 -3.221715 -0.048366 -0.994227 10 8 0 -1.529498 1.404510 0.429915 11 8 0 -2.386147 -0.778289 1.354038 12 1 0 3.091129 -1.746404 -0.780802 13 1 0 1.507046 -0.208136 -1.641066 14 1 0 1.632814 1.842225 0.162189 15 1 0 0.793773 -1.883853 0.116427 16 1 0 0.339651 -0.522348 1.160676 17 1 0 -0.744142 1.681897 -0.089416 18 1 0 -3.340704 -0.906573 1.466540 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3044549 0.4766989 0.4509073 183 basis functions, 360 primitive gaussians, 183 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 811.4961547139 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -986.523540597 A.U. after 12 cycles Convg = 0.7250D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005515378 RMS 0.001561933 Step number 36 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.74D-01 RLast= 3.54D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00198 0.00362 0.00613 0.01055 0.01317 Eigenvalues --- 0.02275 0.02745 0.03907 0.04568 0.05531 Eigenvalues --- 0.05632 0.06481 0.07197 0.08416 0.12014 Eigenvalues --- 0.13502 0.14553 0.15390 0.15625 0.16126 Eigenvalues --- 0.16313 0.18060 0.19030 0.19479 0.19920 Eigenvalues --- 0.22122 0.24374 0.25588 0.25833 0.28424 Eigenvalues --- 0.29855 0.34133 0.34245 0.34518 0.37345 Eigenvalues --- 0.43735 0.46609 0.52644 0.59181 0.72574 Eigenvalues --- 0.76112 0.77322 0.79157 0.84972 0.93039 Eigenvalues --- 0.96948 0.99048 1.033331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.74734 -0.74152 0.34673 -0.35255 Cosine: 0.895 > 0.710 Length: 0.885 GDIIS step was calculated using 4 of the last 10 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.883 Iteration 1 RMS(Cart)= 0.09360173 RMS(Int)= 0.00542644 Iteration 2 RMS(Cart)= 0.00641030 RMS(Int)= 0.00012423 Iteration 3 RMS(Cart)= 0.00002751 RMS(Int)= 0.00012114 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012114 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28318 0.00072 0.00055 0.00098 0.00153 2.28471 R2 2.54265 -0.00031 -0.00240 -0.00048 -0.00288 2.53976 R3 2.89626 -0.00020 0.00211 0.00237 0.00449 2.90074 R4 1.83474 0.00189 -0.00021 0.00206 0.00185 1.83659 R5 2.66703 0.00312 0.00754 0.00645 0.01399 2.68102 R6 2.90297 0.00392 0.00043 0.00599 0.00642 2.90939 R7 2.07591 0.00009 -0.00288 0.00120 -0.00168 2.07423 R8 1.85169 0.00058 0.00211 0.00095 0.00306 1.85475 R9 2.69531 -0.00064 -0.00563 -0.00123 -0.00686 2.68845 R10 2.07114 -0.00015 0.00089 -0.00002 0.00087 2.07201 R11 2.07097 -0.00031 0.00285 -0.00205 0.00080 2.07177 R12 3.06585 0.00033 0.00308 0.00461 0.00770 3.07355 R13 2.78052 0.00192 -0.00030 0.00177 0.00147 2.78199 R14 3.04224 -0.00552 -0.00750 -0.00537 -0.01287 3.02937 R15 3.05955 -0.00025 0.00863 -0.00183 0.00681 3.06635 R16 1.85485 0.00247 0.00688 0.00587 0.01275 1.86760 R17 1.83244 0.00115 -0.00017 0.00127 0.00111 1.83355 A1 2.11894 0.00089 0.00348 -0.00047 0.00295 2.12189 A2 2.10658 0.00046 -0.00591 0.00328 -0.00269 2.10388 A3 2.05647 -0.00134 0.00248 -0.00189 0.00052 2.05699 A4 1.93576 0.00017 0.00338 0.00026 0.00364 1.93940 A5 1.89502 -0.00130 -0.01039 0.00104 -0.00936 1.88566 A6 1.92743 -0.00071 -0.00626 0.00868 0.00248 1.92991 A7 1.93380 0.00002 0.00768 -0.01129 -0.00367 1.93013 A8 1.93596 0.00267 0.01560 -0.00056 0.01504 1.95100 A9 1.88757 -0.00049 -0.00513 0.00194 -0.00326 1.88430 A10 1.88394 -0.00014 -0.00117 -0.00010 -0.00125 1.88269 A11 1.84017 0.00048 0.00510 -0.00428 0.00082 1.84099 A12 1.88755 0.00201 0.01636 0.00334 0.01953 1.90707 A13 1.94533 -0.00157 -0.01323 -0.00164 -0.01466 1.93067 A14 1.90443 0.00148 0.01090 0.00455 0.01529 1.91972 A15 1.87832 -0.00079 -0.00766 -0.00474 -0.01225 1.86607 A16 1.96142 -0.00153 -0.00195 -0.00409 -0.00668 1.95474 A17 1.88750 0.00030 -0.00487 0.00233 -0.00248 1.88502 A18 2.14770 -0.00184 0.01011 -0.00625 0.00386 2.15156 A19 1.97817 -0.00322 0.00649 -0.01409 -0.00787 1.97030 A20 1.80592 0.00069 0.00637 0.00045 0.00679 1.81271 A21 1.79790 0.00195 -0.01162 0.00944 -0.00233 1.79557 A22 2.06471 0.00266 0.00326 0.00964 0.01286 2.07757 A23 1.99454 0.00164 -0.01928 0.00911 -0.01029 1.98425 A24 1.79115 -0.00384 0.01561 -0.01488 0.00077 1.79193 A25 1.95437 -0.00252 0.00464 -0.00219 0.00244 1.95681 A26 1.91722 -0.00074 -0.01386 -0.00525 -0.01911 1.89811 D1 -3.05278 -0.00015 -0.01401 0.00757 -0.00640 -3.05918 D2 0.14094 -0.00043 -0.01481 -0.01283 -0.02767 0.11327 D3 0.27704 0.00081 0.02363 -0.05854 -0.03489 0.24215 D4 -1.84911 -0.00121 0.01499 -0.06396 -0.04898 -1.89809 D5 2.34756 -0.00059 0.01552 -0.06220 -0.04666 2.30090 D6 -2.91630 0.00110 0.02474 -0.03841 -0.01367 -2.92997 D7 1.24074 -0.00092 0.01610 -0.04383 -0.02776 1.21298 D8 -0.84578 -0.00029 0.01663 -0.04207 -0.02544 -0.87122 D9 -0.28432 -0.00006 -0.03454 0.09210 0.05768 -0.22664 D10 1.83661 -0.00012 -0.03914 0.10320 0.06404 1.90065 D11 -2.38378 0.00095 -0.03463 0.10395 0.06923 -2.31455 D12 -3.04545 0.00036 -0.00465 0.05431 0.04988 -2.99557 D13 -0.98409 -0.00027 -0.01132 0.04964 0.03832 -0.94577 D14 1.09925 0.00008 -0.01833 0.05446 0.03591 1.13516 D15 1.13594 0.00071 0.00217 0.04763 0.05004 1.18598 D16 -3.08589 0.00008 -0.00449 0.04296 0.03848 -3.04741 D17 -1.00255 0.00043 -0.01151 0.04778 0.03607 -0.96648 D18 -0.92906 -0.00014 0.00024 0.04565 0.04609 -0.88296 D19 1.13230 -0.00077 -0.00642 0.04098 0.03453 1.16683 D20 -3.06755 -0.00042 -0.01344 0.04580 0.03212 -3.03543 D21 -1.87673 -0.00201 0.02843 0.01754 0.04601 -1.83072 D22 2.30275 -0.00082 0.03922 0.02030 0.05965 2.36239 D23 0.22654 0.00023 0.05153 0.02291 0.07428 0.30083 D24 3.09561 -0.00172 -0.04275 -0.06745 -0.11024 2.98537 D25 0.83770 -0.00350 -0.05576 -0.07073 -0.12654 0.71116 D26 -1.02319 -0.00022 -0.07093 -0.05789 -0.12874 -1.15194 D27 0.51004 -0.00225 -0.04370 -0.08841 -0.13210 0.37794 D28 -1.69391 -0.00039 -0.05968 -0.07672 -0.13646 -1.83036 D29 2.37603 -0.00116 -0.04942 -0.08288 -0.13226 2.24377 D30 -2.44419 0.00129 0.15238 0.04020 0.19242 -2.25176 D31 -0.29063 -0.00040 0.14072 0.03452 0.17539 -0.11524 D32 1.96687 0.00114 0.14416 0.04146 0.18563 2.15250 Item Value Threshold Converged? Maximum Force 0.005515 0.000450 NO RMS Force 0.001562 0.000300 NO Maximum Displacement 0.431926 0.001800 NO RMS Displacement 0.093400 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209014 0.000000 3 O 2.229275 1.343985 0.000000 4 C 2.388353 1.535008 2.467898 0.000000 5 O 2.622688 2.391218 3.624688 1.418736 0.000000 6 C 3.371284 2.527390 3.098692 1.539583 2.450374 7 O 4.610715 3.765974 4.330616 2.416566 2.939358 8 P 5.549366 4.957846 5.739038 3.598158 3.532117 9 O 6.792707 6.133684 6.860469 4.661606 4.531573 10 O 4.879920 4.621781 5.689924 3.412082 2.781316 11 O 6.084204 5.552557 6.197916 4.471505 4.598820 12 H 3.026578 1.921490 0.971881 2.456363 3.793994 13 H 3.161561 2.178538 2.718966 1.097634 2.044045 14 H 1.994916 2.232306 3.571116 1.928600 0.981492 15 H 3.734688 2.733070 2.796291 2.182086 3.390291 16 H 3.321672 2.810447 3.525186 2.174029 2.685642 17 H 4.070122 3.849565 5.000400 2.655638 1.819389 18 H 7.045986 6.487978 7.095514 5.352400 5.453982 6 7 8 9 10 6 C 0.000000 7 O 1.422666 0.000000 8 P 2.684849 1.626450 0.000000 9 O 3.913978 2.583655 1.472163 0.000000 10 O 2.970193 2.542518 1.603074 2.651034 0.000000 11 O 3.170492 2.540625 1.622644 2.592250 2.518708 12 H 2.898183 3.936508 5.473340 6.468801 5.678205 13 H 2.147611 2.572264 3.911649 4.691028 3.992435 14 H 2.981006 3.738649 4.269315 5.374289 3.302598 15 H 1.096463 2.033241 3.452203 4.568617 3.997421 16 H 1.096336 2.096281 2.769732 4.193450 2.716763 17 H 2.636240 2.497318 2.177053 3.214710 0.988292 18 H 4.054222 3.235562 2.141668 2.565499 3.177438 11 12 13 14 15 11 O 0.000000 12 H 5.984545 0.000000 13 H 4.980082 2.391596 0.000000 14 H 5.137796 3.982923 2.720208 0.000000 15 H 3.659571 2.403090 2.533916 3.842259 0.000000 16 H 2.844848 3.571712 3.059624 2.951577 1.774053 17 H 3.253521 5.049879 3.260925 2.372711 3.729568 18 H 0.970273 6.820271 5.767537 6.037555 4.467610 16 17 18 16 H 0.000000 17 H 2.526962 0.000000 18 H 3.805454 4.009397 0.000000 Framework group C1[X(C3H7O7P)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.329904 0.827010 0.729172 2 6 0 2.856019 -0.063512 0.062749 3 8 0 3.507950 -1.223236 -0.127834 4 6 0 1.461363 0.086179 -0.560771 5 8 0 1.088640 1.452734 -0.480661 6 6 0 0.447957 -0.825361 0.155061 7 8 0 -0.781455 -0.813575 -0.560750 8 15 0 -2.100064 -0.006015 -0.056311 9 8 0 -3.172576 0.025640 -1.064269 10 8 0 -1.513294 1.378522 0.499213 11 8 0 -2.506829 -0.791515 1.304022 12 1 0 3.025273 -1.799091 -0.744248 13 1 0 1.479948 -0.198044 -1.620805 14 1 0 1.732973 1.864382 0.134731 15 1 0 0.801632 -1.863172 0.164682 16 1 0 0.321027 -0.500977 1.194587 17 1 0 -0.622999 1.583318 0.122179 18 1 0 -3.447650 -1.024672 1.260159 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3044935 0.4730683 0.4459957 183 basis functions, 360 primitive gaussians, 183 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 809.9251276466 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -986.524097136 A.U. after 13 cycles Convg = 0.4784D-08 -V/T = 2.0071 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004854676 RMS 0.001492323 Step number 37 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.58D-01 RLast= 5.00D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00194 0.00498 0.00554 0.01039 0.01335 Eigenvalues --- 0.02274 0.02819 0.04033 0.05101 0.05541 Eigenvalues --- 0.05832 0.06803 0.07146 0.08508 0.12139 Eigenvalues --- 0.13407 0.14721 0.15504 0.15664 0.16173 Eigenvalues --- 0.16765 0.18077 0.19339 0.19744 0.21328 Eigenvalues --- 0.22174 0.25035 0.25451 0.25964 0.28412 Eigenvalues --- 0.29806 0.34134 0.34252 0.34517 0.37311 Eigenvalues --- 0.44794 0.46490 0.52510 0.59149 0.73398 Eigenvalues --- 0.76146 0.77274 0.78992 0.85496 0.92802 Eigenvalues --- 0.97140 1.00086 1.037191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.54550 0.62976 -0.29427 -0.07507 0.08527 DIIS coeff's: 0.10881 Cosine: 0.856 > 0.620 Length: 0.951 GDIIS step was calculated using 6 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.04212725 RMS(Int)= 0.00110977 Iteration 2 RMS(Cart)= 0.00129644 RMS(Int)= 0.00001396 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00001395 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28471 -0.00033 -0.00052 0.00033 -0.00019 2.28451 R2 2.53976 -0.00030 0.00144 -0.00053 0.00090 2.54067 R3 2.90074 -0.00053 -0.00165 0.00013 -0.00153 2.89922 R4 1.83659 0.00088 -0.00064 0.00133 0.00069 1.83728 R5 2.68102 -0.00102 -0.00503 0.00372 -0.00131 2.67971 R6 2.90939 -0.00205 -0.00147 0.00312 0.00165 2.91104 R7 2.07423 0.00052 0.00027 -0.00037 -0.00010 2.07413 R8 1.85475 -0.00010 -0.00120 0.00070 -0.00050 1.85425 R9 2.68845 0.00072 0.00226 -0.00205 0.00021 2.68866 R10 2.07201 -0.00027 -0.00034 0.00025 -0.00008 2.07193 R11 2.07177 -0.00033 -0.00003 -0.00029 -0.00032 2.07146 R12 3.07355 0.00023 -0.00324 0.00279 -0.00045 3.07310 R13 2.78199 0.00082 -0.00052 0.00122 0.00069 2.78268 R14 3.02937 -0.00181 0.00517 -0.00863 -0.00346 3.02591 R15 3.06635 -0.00103 -0.00289 0.00038 -0.00251 3.06384 R16 1.86760 0.00054 -0.00516 0.00309 -0.00207 1.86553 R17 1.83355 0.00092 -0.00039 0.00095 0.00057 1.83412 A1 2.12189 -0.00010 -0.00099 0.00148 0.00050 2.12239 A2 2.10388 0.00103 0.00156 0.00051 0.00208 2.10596 A3 2.05699 -0.00093 -0.00084 -0.00202 -0.00285 2.05414 A4 1.93940 -0.00026 -0.00209 0.00013 -0.00196 1.93744 A5 1.88566 0.00161 0.00359 -0.00316 0.00044 1.88611 A6 1.92991 0.00186 -0.00221 -0.00203 -0.00424 1.92567 A7 1.93013 -0.00129 0.00188 -0.00070 0.00119 1.93132 A8 1.95100 -0.00447 -0.00363 0.00327 -0.00037 1.95063 A9 1.88430 0.00134 -0.00063 0.00085 0.00023 1.88453 A10 1.88269 0.00088 0.00101 0.00184 0.00286 1.88555 A11 1.84099 -0.00044 0.00035 0.00150 0.00186 1.84285 A12 1.90707 -0.00194 -0.00689 0.01162 0.00476 1.91184 A13 1.93067 0.00192 0.00435 -0.00769 -0.00336 1.92731 A14 1.91972 -0.00170 -0.00394 0.00245 -0.00146 1.91826 A15 1.86607 0.00073 0.00478 -0.00401 0.00076 1.86683 A16 1.95474 0.00115 0.00071 -0.00219 -0.00142 1.95331 A17 1.88502 -0.00001 0.00139 -0.00076 0.00063 1.88565 A18 2.15156 -0.00485 -0.00330 0.00066 -0.00264 2.14892 A19 1.97030 -0.00143 0.00153 -0.01236 -0.01083 1.95947 A20 1.81271 -0.00077 -0.00050 0.00649 0.00601 1.81872 A21 1.79557 0.00232 -0.00001 0.00792 0.00794 1.80351 A22 2.07757 -0.00010 -0.00500 0.00644 0.00146 2.07903 A23 1.98425 0.00134 0.00592 0.00304 0.00898 1.99324 A24 1.79193 -0.00109 -0.00202 -0.01068 -0.01269 1.77924 A25 1.95681 0.00073 -0.00072 0.00233 0.00161 1.95842 A26 1.89811 0.00066 0.00801 -0.00423 0.00378 1.90189 D1 -3.05918 -0.00024 0.00290 -0.00313 -0.00024 -3.05942 D2 0.11327 -0.00007 0.01055 -0.00180 0.00876 0.12203 D3 0.24215 -0.00179 0.01779 0.00275 0.02055 0.26269 D4 -1.89809 0.00153 0.02133 0.00204 0.02336 -1.87473 D5 2.30090 0.00006 0.02027 0.00150 0.02176 2.32266 D6 -2.92997 -0.00199 0.01016 0.00145 0.01162 -2.91836 D7 1.21298 0.00133 0.01370 0.00073 0.01443 1.22741 D8 -0.87122 -0.00013 0.01264 0.00019 0.01283 -0.85839 D9 -0.22664 -0.00000 -0.03153 -0.01705 -0.04857 -0.27521 D10 1.90065 0.00058 -0.03418 -0.01964 -0.05380 1.84685 D11 -2.31455 -0.00012 -0.03541 -0.01493 -0.05036 -2.36491 D12 -2.99557 -0.00047 -0.02904 0.01081 -0.01825 -3.01381 D13 -0.94577 0.00037 -0.02485 0.00842 -0.01643 -0.96220 D14 1.13516 0.00049 -0.02289 0.00421 -0.01867 1.11649 D15 1.18598 -0.00079 -0.02967 0.01401 -0.01567 1.17031 D16 -3.04741 0.00005 -0.02548 0.01162 -0.01386 -3.06127 D17 -0.96648 0.00017 -0.02353 0.00741 -0.01610 -0.98258 D18 -0.88296 -0.00038 -0.02742 0.00989 -0.01754 -0.90051 D19 1.16683 0.00047 -0.02323 0.00750 -0.01573 1.15110 D20 -3.03543 0.00059 -0.02127 0.00329 -0.01797 -3.05339 D21 -1.83072 0.00420 -0.03964 0.02396 -0.01566 -1.84638 D22 2.36239 0.00255 -0.04375 0.02905 -0.01471 2.34769 D23 0.30083 0.00146 -0.04884 0.03370 -0.01514 0.28569 D24 2.98537 0.00107 0.04354 -0.00013 0.04343 3.02879 D25 0.71116 0.00277 0.04927 -0.00491 0.04437 0.75554 D26 -1.15194 0.00343 0.05159 0.00197 0.05354 -1.09840 D27 0.37794 0.00010 0.06592 0.00526 0.07120 0.44914 D28 -1.83036 0.00278 0.06786 0.01167 0.07953 -1.75083 D29 2.24377 0.00200 0.06511 0.01231 0.07740 2.32117 D30 -2.25176 0.00017 -0.07054 0.08086 0.01029 -2.24148 D31 -0.11524 0.00070 -0.06536 0.07268 0.00734 -0.10790 D32 2.15250 0.00062 -0.06938 0.07479 0.00543 2.15793 Item Value Threshold Converged? Maximum Force 0.004855 0.000450 NO RMS Force 0.001492 0.000300 NO Maximum Displacement 0.228013 0.001800 NO RMS Displacement 0.042056 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208912 0.000000 3 O 2.229920 1.344464 0.000000 4 C 2.388927 1.534200 2.465480 0.000000 5 O 2.627116 2.390384 3.621935 1.418041 0.000000 6 C 3.358792 2.523728 3.099201 1.540457 2.450243 7 O 4.601782 3.767412 4.338655 2.421450 2.935577 8 P 5.533967 4.956248 5.741834 3.609492 3.542734 9 O 6.797854 6.145902 6.870776 4.684569 4.562926 10 O 4.885425 4.638754 5.711504 3.436404 2.801316 11 O 6.010483 5.507334 6.164663 4.451656 4.574394 12 H 3.026434 1.920942 0.972245 2.451622 3.786492 13 H 3.167961 2.178644 2.712347 1.097581 2.043571 14 H 2.008925 2.240999 3.580559 1.929098 0.981225 15 H 3.726722 2.732790 2.800117 2.180387 3.388913 16 H 3.293097 2.795960 3.514972 2.173611 2.690991 17 H 4.150015 3.932675 5.085738 2.727650 1.868695 18 H 6.975992 6.445275 7.059954 5.338318 5.441696 6 7 8 9 10 6 C 0.000000 7 O 1.422777 0.000000 8 P 2.682829 1.626212 0.000000 9 O 3.908382 2.574468 1.472531 0.000000 10 O 2.992960 2.546865 1.601243 2.650880 0.000000 11 O 3.148496 2.547415 1.621315 2.598970 2.503418 12 H 2.906805 3.953533 5.487017 6.484859 5.704763 13 H 2.150479 2.588387 3.939868 4.733820 4.021288 14 H 2.958471 3.711695 4.238858 5.372764 3.279674 15 H 1.096419 2.033860 3.446882 4.550601 4.019580 16 H 1.096169 2.095265 2.762761 4.184261 2.749076 17 H 2.720497 2.521514 2.175671 3.186311 0.987194 18 H 4.028911 3.239825 2.143307 2.578667 3.167716 11 12 13 14 15 11 O 0.000000 12 H 5.976794 0.000000 13 H 4.984915 2.376595 0.000000 14 H 5.055084 3.987810 2.733668 0.000000 15 H 3.643990 2.416713 2.528197 3.827206 0.000000 16 H 2.800310 3.573277 3.061495 2.917467 1.774287 17 H 3.265614 5.127610 3.307625 2.401775 3.811883 18 H 0.970574 6.809911 5.780644 5.966455 4.440416 16 17 18 16 H 0.000000 17 H 2.642810 0.000000 18 H 3.757680 4.015821 0.000000 Framework group C1[X(C3H7O7P)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.309088 0.824680 0.757504 2 6 0 2.853624 -0.059332 0.070085 3 8 0 3.513225 -1.215480 -0.119207 4 6 0 1.469093 0.085504 -0.574792 5 8 0 1.092849 1.451015 -0.506510 6 6 0 0.449487 -0.824128 0.136533 7 8 0 -0.781930 -0.806859 -0.575932 8 15 0 -2.100915 -0.013186 -0.051596 9 8 0 -3.190793 -0.026911 -1.041711 10 8 0 -1.534303 1.392873 0.464086 11 8 0 -2.458743 -0.761910 1.341255 12 1 0 3.044782 -1.784174 -0.753563 13 1 0 1.502617 -0.204104 -1.632944 14 1 0 1.696991 1.858425 0.150629 15 1 0 0.801424 -1.862514 0.141819 16 1 0 0.324705 -0.502695 1.177059 17 1 0 -0.691243 1.642681 0.015311 18 1 0 -3.393912 -1.021366 1.328801 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2913456 0.4732831 0.4471823 183 basis functions, 360 primitive gaussians, 183 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 809.7483285912 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -986.524383932 A.U. after 11 cycles Convg = 0.9787D-08 -V/T = 2.0071 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007295009 RMS 0.001731255 Step number 38 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.87D-01 RLast= 1.95D-01 DXMaxT set to 5.84D-01 Eigenvalues --- 0.00190 0.00472 0.00564 0.00926 0.01373 Eigenvalues --- 0.02230 0.02845 0.03962 0.04933 0.05540 Eigenvalues --- 0.05836 0.06804 0.07000 0.08499 0.12104 Eigenvalues --- 0.13316 0.14710 0.15466 0.15668 0.16169 Eigenvalues --- 0.16884 0.17994 0.19214 0.19899 0.20978 Eigenvalues --- 0.22178 0.25059 0.25545 0.25991 0.28406 Eigenvalues --- 0.29850 0.34092 0.34255 0.34499 0.37254 Eigenvalues --- 0.45787 0.46509 0.52535 0.59004 0.74123 Eigenvalues --- 0.76150 0.77160 0.78804 0.87341 0.92877 Eigenvalues --- 0.97239 1.01749 1.109761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: -0.511 < 0.560 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.39625 -0.14363 -0.26109 -0.12060 -0.10315 DIIS coeff's: 0.23222 Cosine: 0.872 > 0.620 Length: 1.251 GDIIS step was calculated using 6 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.01716088 RMS(Int)= 0.00077012 Iteration 2 RMS(Cart)= 0.00082025 RMS(Int)= 0.00003361 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00003359 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003359 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28451 -0.00058 0.00022 -0.00061 -0.00039 2.28412 R2 2.54067 -0.00006 0.00004 -0.00086 -0.00082 2.53985 R3 2.89922 -0.00014 0.00011 -0.00067 -0.00056 2.89866 R4 1.83728 0.00051 0.00067 -0.00018 0.00048 1.83776 R5 2.67971 -0.00054 0.00175 -0.00277 -0.00102 2.67869 R6 2.91104 -0.00199 0.00204 -0.00245 -0.00041 2.91063 R7 2.07413 0.00046 -0.00002 0.00161 0.00159 2.07571 R8 1.85425 -0.00043 0.00018 -0.00014 0.00004 1.85429 R9 2.68866 -0.00018 -0.00099 0.00220 0.00121 2.68986 R10 2.07193 -0.00012 -0.00007 -0.00001 -0.00008 2.07185 R11 2.07146 -0.00031 -0.00043 0.00008 -0.00035 2.07111 R12 3.07310 -0.00142 0.00159 0.00376 0.00535 3.07844 R13 2.78268 0.00047 0.00064 0.00007 0.00071 2.78339 R14 3.02591 -0.00040 -0.00357 -0.00209 -0.00566 3.02025 R15 3.06384 -0.00086 -0.00056 0.00221 0.00165 3.06549 R16 1.86553 -0.00002 0.00148 0.00080 0.00227 1.86780 R17 1.83412 0.00061 0.00047 0.00028 0.00074 1.83486 A1 2.12239 -0.00033 0.00014 -0.00007 0.00007 2.12245 A2 2.10596 0.00073 0.00110 -0.00000 0.00110 2.10705 A3 2.05414 -0.00040 -0.00120 0.00018 -0.00103 2.05312 A4 1.93744 -0.00006 -0.00065 0.00138 0.00074 1.93817 A5 1.88611 0.00170 -0.00012 -0.00103 -0.00117 1.88493 A6 1.92567 0.00129 0.00043 0.00365 0.00406 1.92973 A7 1.93132 -0.00094 -0.00105 -0.00396 -0.00500 1.92632 A8 1.95063 -0.00346 0.00006 -0.00218 -0.00211 1.94852 A9 1.88453 0.00068 -0.00048 0.00371 0.00324 1.88777 A10 1.88555 0.00066 0.00113 -0.00028 0.00085 1.88640 A11 1.84285 -0.00101 -0.00063 0.00089 0.00027 1.84312 A12 1.91184 -0.00544 0.00326 -0.00120 0.00209 1.91393 A13 1.92731 0.00299 -0.00220 -0.00269 -0.00493 1.92238 A14 1.91826 -0.00091 0.00069 0.00077 0.00147 1.91973 A15 1.86683 0.00185 -0.00121 0.00069 -0.00055 1.86628 A16 1.95331 0.00214 -0.00123 0.00317 0.00207 1.95539 A17 1.88565 -0.00039 0.00041 -0.00081 -0.00042 1.88523 A18 2.14892 -0.00730 -0.00262 -0.00598 -0.00859 2.14033 A19 1.95947 -0.00015 -0.00748 -0.00470 -0.01210 1.94737 A20 1.81872 -0.00467 0.00199 0.00152 0.00357 1.82229 A21 1.80351 0.00322 0.00520 0.00541 0.01069 1.81420 A22 2.07903 0.00179 0.00364 0.00274 0.00641 2.08544 A23 1.99324 0.00037 0.00440 -0.00222 0.00226 1.99549 A24 1.77924 -0.00065 -0.00767 -0.00179 -0.00947 1.76977 A25 1.95842 -0.00119 0.00156 -0.00060 0.00096 1.95938 A26 1.90189 0.00035 -0.00079 -0.00148 -0.00227 1.89962 D1 -3.05942 -0.00017 0.00155 -0.00388 -0.00234 -3.06176 D2 0.12203 -0.00016 0.00056 -0.00699 -0.00642 0.11561 D3 0.26269 -0.00132 -0.00273 -0.01566 -0.01842 0.24428 D4 -1.87473 0.00105 -0.00300 -0.01458 -0.01758 -1.89230 D5 2.32266 -0.00001 -0.00400 -0.01405 -0.01804 2.30462 D6 -2.91836 -0.00136 -0.00180 -0.01259 -0.01440 -2.93275 D7 1.22741 0.00101 -0.00207 -0.01150 -0.01356 1.21385 D8 -0.85839 -0.00005 -0.00306 -0.01097 -0.01402 -0.87241 D9 -0.27521 0.00025 -0.00094 0.03291 0.03194 -0.24327 D10 1.84685 0.00082 -0.00052 0.03541 0.03489 1.88174 D11 -2.36491 0.00003 0.00059 0.03612 0.03675 -2.32817 D12 -3.01381 -0.00061 0.00364 -0.00463 -0.00104 -3.01485 D13 -0.96220 0.00015 0.00274 -0.00612 -0.00338 -0.96558 D14 1.11649 0.00095 0.00222 -0.00831 -0.00603 1.11046 D15 1.17031 -0.00134 0.00353 -0.00437 -0.00091 1.16940 D16 -3.06127 -0.00058 0.00263 -0.00586 -0.00325 -3.06451 D17 -0.98258 0.00022 0.00212 -0.00805 -0.00590 -0.98848 D18 -0.90051 -0.00056 0.00332 -0.00746 -0.00418 -0.90469 D19 1.15110 0.00019 0.00242 -0.00894 -0.00652 1.14459 D20 -3.05339 0.00100 0.00190 -0.01113 -0.00917 -3.06256 D21 -1.84638 0.00440 0.01808 -0.00319 0.01486 -1.83152 D22 2.34769 0.00275 0.01966 0.00030 0.01993 2.36762 D23 0.28569 0.00088 0.02048 -0.00092 0.01961 0.30530 D24 3.02879 -0.00071 0.00157 -0.01040 -0.00880 3.01999 D25 0.75554 0.00061 0.00037 -0.01185 -0.01143 0.74411 D26 -1.09840 0.00174 0.00636 -0.01220 -0.00593 -1.10433 D27 0.44914 -0.00149 -0.00652 0.01870 0.01220 0.46134 D28 -1.75083 0.00150 -0.00092 0.02176 0.02085 -1.72998 D29 2.32117 0.00035 -0.00276 0.02439 0.02160 2.34277 D30 -2.24148 -0.00158 0.02410 0.07753 0.10162 -2.13986 D31 -0.10790 0.00064 0.02111 0.07417 0.09526 -0.01264 D32 2.15793 0.00266 0.02280 0.07485 0.09768 2.25561 Item Value Threshold Converged? Maximum Force 0.007295 0.000450 NO RMS Force 0.001731 0.000300 NO Maximum Displacement 0.084996 0.001800 NO RMS Displacement 0.017132 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208706 0.000000 3 O 2.229400 1.344030 0.000000 4 C 2.389219 1.533903 2.464096 0.000000 5 O 2.623738 2.388695 3.620992 1.417502 0.000000 6 C 3.369837 2.526867 3.094932 1.540241 2.447876 7 O 4.610818 3.771169 4.337596 2.423565 2.934975 8 P 5.529544 4.948657 5.733421 3.600627 3.523862 9 O 6.786917 6.132957 6.858233 4.669718 4.539626 10 O 4.868693 4.619410 5.690773 3.419689 2.775738 11 O 6.020666 5.513733 6.171168 4.454886 4.560953 12 H 3.026561 1.921221 0.972500 2.450144 3.787609 13 H 3.161193 2.175388 2.711310 1.098420 2.046083 14 H 2.000046 2.234019 3.573234 1.928829 0.981249 15 H 3.737448 2.734050 2.792173 2.176576 3.384723 16 H 3.309238 2.798239 3.505265 2.174358 2.691981 17 H 4.134590 3.915760 5.068444 2.713083 1.843734 18 H 6.979428 6.432368 7.034493 5.321231 5.428669 6 7 8 9 10 6 C 0.000000 7 O 1.423415 0.000000 8 P 2.679675 1.629041 0.000000 9 O 3.899471 2.566698 1.472907 0.000000 10 O 2.985151 2.550292 1.598246 2.653542 0.000000 11 O 3.160477 2.561068 1.622189 2.601919 2.492152 12 H 2.893220 3.945856 5.475467 6.470036 5.683252 13 H 2.151541 2.593691 3.938165 4.723927 4.011893 14 H 2.971695 3.725426 4.238948 5.365138 3.274046 15 H 1.096375 2.033972 3.451170 4.547687 4.015799 16 H 1.095983 2.097111 2.759754 4.178698 2.745094 17 H 2.718678 2.529209 2.174478 3.182774 0.988397 18 H 4.009063 3.214199 2.142791 2.577648 3.192229 11 12 13 14 15 11 O 0.000000 12 H 5.978201 0.000000 13 H 4.996308 2.380577 0.000000 14 H 5.064141 3.982758 2.726458 0.000000 15 H 3.671141 2.393092 2.522510 3.835842 0.000000 16 H 2.805433 3.552854 3.063375 2.941935 1.773834 17 H 3.264075 5.110654 3.297344 2.396100 3.810679 18 H 0.970968 6.770210 5.762828 5.982001 4.420144 16 17 18 16 H 0.000000 17 H 2.649537 0.000000 18 H 3.746565 4.035527 0.000000 Framework group C1[X(C3H7O7P)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.310048 0.837810 0.740521 2 6 0 2.850336 -0.056767 0.070173 3 8 0 3.508288 -1.215624 -0.104662 4 6 0 1.464651 0.078777 -0.573537 5 8 0 1.081776 1.441920 -0.506018 6 6 0 0.446590 -0.833062 0.136705 7 8 0 -0.785572 -0.821311 -0.575860 8 15 0 -2.096634 -0.009807 -0.050169 9 8 0 -3.179699 -0.025736 -1.048254 10 8 0 -1.519225 1.389767 0.461867 11 8 0 -2.469205 -0.735283 1.352105 12 1 0 3.035159 -1.795689 -0.725492 13 1 0 1.504307 -0.213702 -1.631559 14 1 0 1.703652 1.859647 0.127719 15 1 0 0.804610 -1.869333 0.138291 16 1 0 0.322229 -0.515807 1.178369 17 1 0 -0.678997 1.638125 0.004412 18 1 0 -3.382184 -1.062161 1.303148 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2924032 0.4745453 0.4483866 183 basis functions, 360 primitive gaussians, 183 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 810.2766225910 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -986.524751977 A.U. after 11 cycles Convg = 0.5847D-08 -V/T = 2.0071 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004991389 RMS 0.001384556 Step number 39 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.52D+00 RLast= 1.93D-01 DXMaxT set to 5.84D-01 Eigenvalues --- 0.00161 0.00263 0.00499 0.00884 0.01374 Eigenvalues --- 0.02191 0.02832 0.03902 0.04744 0.05498 Eigenvalues --- 0.05843 0.06817 0.07109 0.08504 0.11982 Eigenvalues --- 0.13252 0.14739 0.15471 0.15640 0.16120 Eigenvalues --- 0.16963 0.17630 0.19240 0.19790 0.20854 Eigenvalues --- 0.21954 0.25369 0.25539 0.27379 0.28993 Eigenvalues --- 0.29687 0.34045 0.34260 0.34528 0.37449 Eigenvalues --- 0.45347 0.46341 0.52637 0.58205 0.65215 Eigenvalues --- 0.76259 0.77215 0.78630 0.81503 0.91300 Eigenvalues --- 0.96425 1.01860 1.031681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 2.73403 -1.64714 0.08260 -0.19127 0.02503 DIIS coeff's: -0.15101 0.14775 Cosine: 0.959 > 0.560 Length: 0.909 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.03457900 RMS(Int)= 0.01759361 Iteration 2 RMS(Cart)= 0.01640262 RMS(Int)= 0.00075455 Iteration 3 RMS(Cart)= 0.00071452 RMS(Int)= 0.00007378 Iteration 4 RMS(Cart)= 0.00000079 RMS(Int)= 0.00007378 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28412 -0.00013 -0.00045 0.00008 -0.00037 2.28375 R2 2.53985 0.00022 -0.00119 0.00045 -0.00075 2.53910 R3 2.89866 0.00009 -0.00067 -0.00053 -0.00120 2.89746 R4 1.83776 0.00024 0.00124 -0.00031 0.00092 1.83868 R5 2.67869 -0.00007 -0.00047 0.00044 -0.00003 2.67866 R6 2.91063 -0.00137 0.00108 0.00030 0.00138 2.91201 R7 2.07571 0.00011 0.00269 -0.00126 0.00142 2.07713 R8 1.85429 -0.00031 0.00014 0.00022 0.00037 1.85466 R9 2.68986 -0.00036 0.00133 -0.00002 0.00131 2.69117 R10 2.07185 -0.00000 -0.00026 0.00049 0.00023 2.07208 R11 2.07111 -0.00024 -0.00089 0.00021 -0.00069 2.07042 R12 3.07844 -0.00124 0.01030 0.00404 0.01434 3.09278 R13 2.78339 0.00024 0.00162 -0.00001 0.00161 2.78500 R14 3.02025 0.00032 -0.01125 -0.00407 -0.01532 3.00492 R15 3.06549 -0.00166 0.00218 -0.00267 -0.00049 3.06500 R16 1.86780 -0.00061 0.00486 -0.00039 0.00447 1.87227 R17 1.83486 0.00031 0.00155 -0.00015 0.00140 1.83627 A1 2.12245 -0.00038 -0.00011 -0.00054 -0.00066 2.12180 A2 2.10705 0.00050 0.00308 -0.00007 0.00299 2.11005 A3 2.05312 -0.00012 -0.00263 0.00038 -0.00226 2.05086 A4 1.93817 -0.00009 0.00042 0.00007 0.00049 1.93866 A5 1.88493 0.00150 -0.00134 0.00149 0.00012 1.88506 A6 1.92973 0.00065 0.00793 -0.00347 0.00444 1.93418 A7 1.92632 -0.00059 -0.00970 0.00150 -0.00820 1.91812 A8 1.94852 -0.00238 -0.00355 0.00420 0.00065 1.94918 A9 1.88777 0.00031 0.00412 -0.00192 0.00220 1.88997 A10 1.88640 0.00048 0.00224 -0.00173 0.00053 1.88693 A11 1.84312 -0.00069 -0.00052 0.00027 -0.00025 1.84287 A12 1.91393 -0.00484 0.00436 -0.00468 -0.00029 1.91364 A13 1.92238 0.00273 -0.00928 0.00493 -0.00439 1.91798 A14 1.91973 -0.00060 0.00367 -0.00386 -0.00016 1.91958 A15 1.86628 0.00157 -0.00143 0.00283 0.00136 1.86764 A16 1.95539 0.00175 0.00193 0.00095 0.00299 1.95837 A17 1.88523 -0.00039 0.00012 0.00027 0.00037 1.88560 A18 2.14033 -0.00499 -0.01817 -0.00103 -0.01920 2.12113 A19 1.94737 0.00039 -0.02606 0.00016 -0.02584 1.92153 A20 1.82229 -0.00431 0.00722 -0.00634 0.00113 1.82343 A21 1.81420 0.00245 0.02144 0.00700 0.02860 1.84280 A22 2.08544 0.00192 0.01350 0.00790 0.02147 2.10690 A23 1.99549 0.00009 0.00819 -0.00233 0.00611 2.00160 A24 1.76977 -0.00075 -0.02218 -0.00688 -0.02897 1.74080 A25 1.95938 -0.00094 0.00283 -0.00482 -0.00198 1.95740 A26 1.89962 0.00021 -0.00393 -0.00191 -0.00584 1.89378 D1 -3.06176 -0.00012 -0.00116 -0.00131 -0.00248 -3.06423 D2 0.11561 -0.00014 -0.01102 0.00581 -0.00520 0.11041 D3 0.24428 -0.00096 -0.03643 0.00594 -0.03051 0.21377 D4 -1.89230 0.00061 -0.03611 0.00193 -0.03418 -1.92649 D5 2.30462 -0.00002 -0.03776 0.00535 -0.03240 2.27222 D6 -2.93275 -0.00097 -0.02676 -0.00112 -0.02789 -2.96065 D7 1.21385 0.00060 -0.02644 -0.00513 -0.03156 1.18228 D8 -0.87241 -0.00003 -0.02809 -0.00171 -0.02978 -0.90219 D9 -0.24327 0.00016 0.06013 -0.02580 0.03431 -0.20897 D10 1.88174 0.00047 0.06681 -0.02649 0.04034 1.92208 D11 -2.32817 -0.00015 0.07010 -0.02734 0.04277 -2.28539 D12 -3.01485 -0.00054 -0.00208 0.00159 -0.00052 -3.01537 D13 -0.96558 0.00009 -0.00679 0.00516 -0.00163 -0.96721 D14 1.11046 0.00092 -0.01016 0.00614 -0.00398 1.10648 D15 1.16940 -0.00129 -0.00336 -0.00074 -0.00415 1.16526 D16 -3.06451 -0.00066 -0.00807 0.00283 -0.00525 -3.06976 D17 -0.98848 0.00017 -0.01144 0.00381 -0.00760 -0.99608 D18 -0.90469 -0.00057 -0.00777 0.00023 -0.00757 -0.91226 D19 1.14459 0.00006 -0.01248 0.00379 -0.00868 1.13591 D20 -3.06256 0.00090 -0.01585 0.00478 -0.01103 -3.07360 D21 -1.83152 0.00333 0.03227 -0.00628 0.02598 -1.80553 D22 2.36762 0.00182 0.04186 -0.01124 0.03060 2.39822 D23 0.30530 0.00033 0.04146 -0.01386 0.02761 0.33291 D24 3.01999 -0.00063 -0.01801 -0.00178 -0.01963 3.00036 D25 0.74411 -0.00015 -0.02310 -0.00723 -0.03028 0.71382 D26 -1.10433 0.00127 -0.00860 -0.00003 -0.00884 -1.11317 D27 0.46134 -0.00109 0.01057 0.02606 0.03665 0.49799 D28 -1.72998 0.00079 0.02967 0.02573 0.05536 -1.67462 D29 2.34277 0.00002 0.02850 0.02940 0.05793 2.40069 D30 -2.13986 -0.00162 0.18342 0.10363 0.28677 -1.85308 D31 -0.01264 0.00059 0.17075 0.10730 0.27810 0.26546 D32 2.25561 0.00252 0.17642 0.11063 0.28728 2.54289 Item Value Threshold Converged? Maximum Force 0.004991 0.000450 NO RMS Force 0.001385 0.000300 NO Maximum Displacement 0.235113 0.001800 NO RMS Displacement 0.045538 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208510 0.000000 3 O 2.228475 1.343635 0.000000 4 C 2.390479 1.533269 2.461538 0.000000 5 O 2.622751 2.388268 3.621678 1.417487 0.000000 6 C 3.389494 2.530832 3.081011 1.540972 2.449020 7 O 4.625189 3.774149 4.328618 2.424481 2.934043 8 P 5.518199 4.930244 5.710819 3.580922 3.487995 9 O 6.759452 6.100799 6.825574 4.634142 4.487766 10 O 4.823108 4.567423 5.633075 3.376503 2.724335 11 O 6.042266 5.528615 6.183651 4.464404 4.540153 12 H 3.026536 1.921552 0.972988 2.446911 3.790093 13 H 3.149205 2.169423 2.711440 1.099172 2.048230 14 H 1.994580 2.228848 3.568275 1.928779 0.981442 15 H 3.756087 2.736137 2.772078 2.174107 3.383766 16 H 3.337815 2.801062 3.482901 2.174615 2.696228 17 H 4.093418 3.869298 5.019542 2.672624 1.791301 18 H 6.948910 6.361465 6.923873 5.248639 5.387650 6 7 8 9 10 6 C 0.000000 7 O 1.424106 0.000000 8 P 2.672913 1.636630 0.000000 9 O 3.880039 2.551080 1.473760 0.000000 10 O 2.956472 2.551091 1.590136 2.663562 0.000000 11 O 3.189799 2.595293 1.621930 2.607500 2.455992 12 H 2.862581 3.924505 5.447673 6.433697 5.625504 13 H 2.153124 2.598405 3.931007 4.695867 3.986074 14 H 2.990071 3.740296 4.222358 5.330128 3.238234 15 H 1.096498 2.035657 3.458752 4.541889 3.993694 16 H 1.095621 2.099491 2.749265 4.163036 2.712420 17 H 2.701937 2.535397 2.167527 3.172949 0.990763 18 H 3.921025 3.124216 2.139003 2.596522 3.244752 11 12 13 14 15 11 O 0.000000 12 H 5.983048 0.000000 13 H 5.019615 2.389184 0.000000 14 H 5.065890 3.979769 2.716832 0.000000 15 H 3.728764 2.346315 2.517028 3.849223 0.000000 16 H 2.820792 3.511950 3.064734 2.972838 1.773877 17 H 3.251351 5.062828 3.268271 2.361698 3.795285 18 H 0.971710 6.628902 5.684381 5.976589 4.315364 16 17 18 16 H 0.000000 17 H 2.639979 0.000000 18 H 3.680951 4.067900 0.000000 Framework group C1[X(C3H7O7P)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.309987 0.860859 0.707716 2 6 0 2.840883 -0.051655 0.069158 3 8 0 3.492059 -1.218273 -0.073411 4 6 0 1.453698 0.068085 -0.572944 5 8 0 1.059124 1.428234 -0.513152 6 6 0 0.440348 -0.850355 0.137114 7 8 0 -0.791043 -0.848002 -0.578253 8 15 0 -2.087738 -0.002280 -0.047316 9 8 0 -3.153437 -0.017330 -1.065171 10 8 0 -1.480145 1.372285 0.472236 11 8 0 -2.496009 -0.675275 1.370799 12 1 0 3.010862 -1.816867 -0.670773 13 1 0 1.503509 -0.230458 -1.629623 14 1 0 1.698249 1.861879 0.092405 15 1 0 0.809125 -1.882978 0.137420 16 1 0 0.314723 -0.534687 1.178727 17 1 0 -0.648725 1.618156 -0.007243 18 1 0 -3.305535 -1.197281 1.242752 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2923719 0.4778021 0.4517703 183 basis functions, 360 primitive gaussians, 183 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 811.7018522325 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -986.525124616 A.U. after 12 cycles Convg = 0.6031D-08 -V/T = 2.0071 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003491032 RMS 0.000713213 Step number 40 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.22D-01 RLast= 5.18D-01 DXMaxT set to 8.26D-01 Eigenvalues --- 0.00216 0.00262 0.00499 0.00880 0.01379 Eigenvalues --- 0.02174 0.02798 0.03925 0.04792 0.05507 Eigenvalues --- 0.05888 0.06816 0.07123 0.08530 0.11986 Eigenvalues --- 0.13232 0.14705 0.15418 0.15628 0.16108 Eigenvalues --- 0.16986 0.17565 0.19226 0.19875 0.20950 Eigenvalues --- 0.22247 0.25337 0.25507 0.27517 0.28972 Eigenvalues --- 0.29878 0.34030 0.34260 0.34529 0.37626 Eigenvalues --- 0.44646 0.46261 0.52599 0.57930 0.65283 Eigenvalues --- 0.76266 0.77239 0.79607 0.81149 0.91573 Eigenvalues --- 0.96321 1.01109 1.020821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.82185 0.13407 -0.47333 0.36552 0.05576 DIIS coeff's: 0.17021 -0.09074 0.01668 Cosine: 0.817 > 0.490 Length: 1.429 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.01890130 RMS(Int)= 0.00090891 Iteration 2 RMS(Cart)= 0.00093974 RMS(Int)= 0.00003584 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00003580 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003580 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28375 0.00027 -0.00008 0.00040 0.00032 2.28407 R2 2.53910 0.00066 0.00068 -0.00022 0.00046 2.53956 R3 2.89746 0.00031 0.00008 -0.00001 0.00007 2.89753 R4 1.83868 -0.00028 -0.00074 0.00005 -0.00069 1.83799 R5 2.67866 -0.00015 -0.00236 0.00099 -0.00137 2.67729 R6 2.91201 -0.00029 -0.00158 0.00031 -0.00126 2.91075 R7 2.07713 -0.00017 0.00027 -0.00007 0.00021 2.07734 R8 1.85466 -0.00019 -0.00062 0.00038 -0.00024 1.85442 R9 2.69117 0.00012 0.00128 0.00043 0.00171 2.69288 R10 2.07208 -0.00003 -0.00028 -0.00019 -0.00047 2.07161 R11 2.07042 -0.00003 -0.00019 -0.00015 -0.00034 2.07008 R12 3.09278 -0.00089 -0.00419 -0.00019 -0.00439 3.08840 R13 2.78500 -0.00058 -0.00080 -0.00032 -0.00113 2.78387 R14 3.00492 0.00349 0.00786 0.00057 0.00843 3.01335 R15 3.06500 -0.00169 -0.00128 -0.00102 -0.00231 3.06270 R16 1.87227 -0.00151 -0.00290 -0.00040 -0.00329 1.86898 R17 1.83627 0.00003 -0.00069 0.00024 -0.00045 1.83582 A1 2.12180 -0.00022 -0.00115 0.00054 -0.00061 2.12119 A2 2.11005 -0.00028 0.00003 -0.00092 -0.00089 2.10916 A3 2.05086 0.00050 0.00114 0.00048 0.00162 2.05248 A4 1.93866 0.00002 -0.00059 0.00079 0.00019 1.93886 A5 1.88506 0.00046 0.00303 -0.00105 0.00198 1.88704 A6 1.93418 0.00009 0.00143 0.00185 0.00327 1.93744 A7 1.91812 0.00004 0.00060 -0.00154 -0.00093 1.91719 A8 1.94918 -0.00053 -0.00386 -0.00305 -0.00692 1.94226 A9 1.88997 -0.00009 -0.00034 0.00276 0.00246 1.89243 A10 1.88693 0.00002 -0.00092 0.00104 0.00014 1.88706 A11 1.84287 -0.00022 -0.00175 0.00045 -0.00130 1.84157 A12 1.91364 -0.00215 -0.00775 -0.00086 -0.00856 1.90508 A13 1.91798 0.00113 0.00656 0.00323 0.00975 1.92773 A14 1.91958 0.00018 -0.00253 -0.00032 -0.00279 1.91678 A15 1.86764 0.00059 0.00245 -0.00063 0.00176 1.86941 A16 1.95837 0.00057 0.00051 -0.00177 -0.00110 1.95727 A17 1.88560 -0.00025 0.00106 0.00051 0.00155 1.88715 A18 2.12113 0.00127 0.00203 0.00584 0.00788 2.12901 A19 1.92153 0.00097 0.00975 0.00034 0.01013 1.93167 A20 1.82343 -0.00153 -0.00461 0.00017 -0.00450 1.81892 A21 1.84280 -0.00035 -0.00743 -0.00247 -0.00992 1.83288 A22 2.10690 0.00080 -0.00707 0.00291 -0.00418 2.10273 A23 2.00160 -0.00011 0.00006 0.00097 0.00099 2.00259 A24 1.74080 -0.00010 0.00815 -0.00277 0.00537 1.74617 A25 1.95740 0.00021 -0.00121 0.00132 0.00011 1.95751 A26 1.89378 0.00087 0.00456 0.00406 0.00862 1.90239 D1 -3.06423 -0.00000 0.00451 -0.00559 -0.00109 -3.06533 D2 0.11041 -0.00013 0.00342 -0.00919 -0.00576 0.10465 D3 0.21377 -0.00027 -0.00124 -0.02175 -0.02299 0.19078 D4 -1.92649 0.00002 0.00068 -0.01843 -0.01776 -1.94425 D5 2.27222 -0.00009 0.00052 -0.01991 -0.01940 2.25282 D6 -2.96065 -0.00014 -0.00022 -0.01814 -0.01835 -2.97899 D7 1.18228 0.00015 0.00170 -0.01483 -0.01312 1.16916 D8 -0.90219 0.00004 0.00154 -0.01630 -0.01476 -0.91695 D9 -0.20897 0.00009 0.01062 0.01939 0.02999 -0.17897 D10 1.92208 0.00018 0.01193 0.01906 0.03102 1.95310 D11 -2.28539 -0.00017 0.00835 0.02028 0.02862 -2.25678 D12 -3.01537 -0.00029 -0.00159 -0.00463 -0.00628 -3.02166 D13 -0.96721 -0.00017 0.00048 -0.00401 -0.00352 -0.97073 D14 1.10648 0.00033 0.00423 -0.00160 0.00267 1.10915 D15 1.16526 -0.00058 -0.00380 -0.00250 -0.00636 1.15890 D16 -3.06976 -0.00047 -0.00173 -0.00188 -0.00360 -3.07336 D17 -0.99608 0.00004 0.00202 0.00053 0.00260 -0.99348 D18 -0.91226 -0.00017 -0.00057 -0.00474 -0.00536 -0.91762 D19 1.13591 -0.00005 0.00150 -0.00412 -0.00260 1.13330 D20 -3.07360 0.00045 0.00525 -0.00171 0.00359 -3.07000 D21 -1.80553 0.00040 -0.01490 0.00221 -0.01268 -1.81821 D22 2.39822 -0.00012 -0.01979 -0.00082 -0.02063 2.37759 D23 0.33291 -0.00051 -0.02298 -0.00003 -0.02300 0.30991 D24 3.00036 -0.00027 0.00561 -0.00097 0.00465 3.00501 D25 0.71382 -0.00083 0.01142 -0.00496 0.00640 0.72022 D26 -1.11317 -0.00005 0.00656 -0.00116 0.00546 -1.10771 D27 0.49799 0.00009 -0.01339 0.00427 -0.00917 0.48882 D28 -1.67462 -0.00044 -0.01761 0.00157 -0.01598 -1.69060 D29 2.40069 -0.00073 -0.01997 0.00077 -0.01921 2.38148 D30 -1.85308 -0.00090 -0.11275 0.00800 -0.10465 -1.95773 D31 0.26546 -0.00000 -0.10561 0.00727 -0.09836 0.16710 D32 2.54289 0.00087 -0.10836 0.00946 -0.09897 2.44391 Item Value Threshold Converged? Maximum Force 0.003491 0.000450 NO RMS Force 0.000713 0.000300 NO Maximum Displacement 0.074730 0.001800 NO RMS Displacement 0.018713 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208677 0.000000 3 O 2.228459 1.343880 0.000000 4 C 2.390058 1.533305 2.462978 0.000000 5 O 2.621645 2.389439 3.624675 1.416762 0.000000 6 C 3.398736 2.533156 3.079080 1.540303 2.442124 7 O 4.625514 3.771976 4.329027 2.417328 2.914253 8 P 5.529329 4.935732 5.713878 3.583908 3.480997 9 O 6.766580 6.107237 6.834329 4.638902 4.479290 10 O 4.833898 4.574864 5.637671 3.385558 2.724922 11 O 6.057634 5.527779 6.171548 4.458891 4.533209 12 H 3.026447 1.921614 0.972623 2.448932 3.794906 13 H 3.143346 2.168858 2.717693 1.099283 2.049462 14 H 1.989738 2.225893 3.565867 1.927154 0.981315 15 H 3.776116 2.749398 2.781135 2.180429 3.383093 16 H 3.350875 2.802785 3.478271 2.171852 2.684303 17 H 4.092148 3.870161 5.020379 2.679510 1.790845 18 H 6.989003 6.398005 6.963570 5.278177 5.392383 6 7 8 9 10 6 C 0.000000 7 O 1.425012 0.000000 8 P 2.677448 1.634309 0.000000 9 O 3.889110 2.557612 1.473163 0.000000 10 O 2.962086 2.548284 1.594597 2.663807 0.000000 11 O 3.179851 2.582673 1.620710 2.606781 2.463996 12 H 2.853014 3.922169 5.445708 6.441448 5.628097 13 H 2.152721 2.591428 3.932335 4.700634 3.996848 14 H 2.996123 3.733746 4.232814 5.333431 3.254934 15 H 1.096250 2.037541 3.456224 4.546646 3.995069 16 H 1.095440 2.099384 2.753414 4.169276 2.709909 17 H 2.702125 2.529527 2.170364 3.177891 0.989020 18 H 3.959601 3.162472 2.143739 2.594317 3.229035 11 12 13 14 15 11 O 0.000000 12 H 5.957688 0.000000 13 H 5.009365 2.401925 0.000000 14 H 5.084466 3.978855 2.709008 0.000000 15 H 3.703804 2.342342 2.523600 3.859903 0.000000 16 H 2.819043 3.498193 3.062749 2.981120 1.774528 17 H 3.250976 5.066008 3.281771 2.368473 3.795034 18 H 0.971473 6.663099 5.715427 6.001386 4.354619 16 17 18 16 H 0.000000 17 H 2.625858 0.000000 18 H 3.715453 4.059279 0.000000 Framework group C1[X(C3H7O7P)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.320231 0.864088 0.694862 2 6 0 2.844180 -0.051727 0.065927 3 8 0 3.492390 -1.220673 -0.073357 4 6 0 1.454910 0.070456 -0.571275 5 8 0 1.052792 1.426794 -0.494718 6 6 0 0.442124 -0.853455 0.130996 7 8 0 -0.788232 -0.830389 -0.587581 8 15 0 -2.089969 -0.002038 -0.048804 9 8 0 -3.157303 0.007325 -1.064146 10 8 0 -1.483482 1.366912 0.499732 11 8 0 -2.491262 -0.714370 1.350570 12 1 0 3.005574 -1.822819 -0.661937 13 1 0 1.503589 -0.218290 -1.630840 14 1 0 1.707689 1.861984 0.092392 15 1 0 0.800140 -1.889574 0.124302 16 1 0 0.317013 -0.542849 1.174001 17 1 0 -0.647410 1.617394 0.034539 18 1 0 -3.345432 -1.164417 1.242824 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2991901 0.4774069 0.4509041 183 basis functions, 360 primitive gaussians, 183 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 811.6514271151 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -986.525185676 A.U. after 12 cycles Convg = 0.3679D-08 -V/T = 2.0071 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001005279 RMS 0.000279350 Step number 41 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.98D-01 RLast= 1.95D-01 DXMaxT set to 8.26D-01 Eigenvalues --- 0.00240 0.00330 0.00492 0.00901 0.01383 Eigenvalues --- 0.02143 0.02750 0.03919 0.04832 0.05439 Eigenvalues --- 0.05853 0.06848 0.07049 0.08515 0.11932 Eigenvalues --- 0.13258 0.14305 0.15374 0.15570 0.16103 Eigenvalues --- 0.17043 0.17634 0.18949 0.19613 0.20577 Eigenvalues --- 0.21351 0.24462 0.25982 0.26862 0.28095 Eigenvalues --- 0.29734 0.34109 0.34255 0.34491 0.36979 Eigenvalues --- 0.44775 0.46168 0.52351 0.57750 0.65622 Eigenvalues --- 0.76246 0.76919 0.78121 0.82049 0.91035 Eigenvalues --- 0.91965 0.96569 1.020041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.16981 0.32382 -1.02430 0.28477 0.14510 DIIS coeff's: 0.16021 -0.02192 0.05160 -0.08908 Cosine: 0.793 > 0.410 Length: 1.600 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.01870550 RMS(Int)= 0.00048787 Iteration 2 RMS(Cart)= 0.00049154 RMS(Int)= 0.00003678 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00003678 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28407 0.00015 0.00004 0.00023 0.00027 2.28434 R2 2.53956 0.00031 -0.00009 0.00020 0.00011 2.53967 R3 2.89753 0.00014 -0.00006 0.00006 -0.00000 2.89752 R4 1.83799 0.00009 -0.00027 0.00008 -0.00020 1.83780 R5 2.67729 0.00015 0.00020 0.00045 0.00065 2.67794 R6 2.91075 0.00018 -0.00025 0.00059 0.00034 2.91109 R7 2.07734 -0.00013 -0.00028 -0.00002 -0.00030 2.07704 R8 1.85442 0.00001 0.00021 0.00009 0.00030 1.85472 R9 2.69288 -0.00020 0.00027 -0.00058 -0.00031 2.69257 R10 2.07161 -0.00001 0.00015 -0.00038 -0.00022 2.07139 R11 2.07008 0.00005 0.00017 0.00004 0.00021 2.07029 R12 3.08840 -0.00053 0.00314 -0.00067 0.00247 3.09087 R13 2.78387 -0.00005 -0.00012 -0.00010 -0.00021 2.78366 R14 3.01335 0.00088 -0.00190 0.00124 -0.00066 3.01269 R15 3.06270 -0.00101 -0.00051 -0.00100 -0.00150 3.06120 R16 1.86898 -0.00040 0.00050 -0.00021 0.00029 1.86927 R17 1.83582 -0.00004 -0.00003 -0.00002 -0.00006 1.83576 A1 2.12119 -0.00007 -0.00037 0.00000 -0.00036 2.12083 A2 2.10916 0.00001 -0.00024 0.00005 -0.00019 2.10897 A3 2.05248 0.00006 0.00061 -0.00001 0.00060 2.05308 A4 1.93886 -0.00001 0.00048 -0.00036 0.00012 1.93897 A5 1.88704 -0.00008 0.00043 -0.00105 -0.00061 1.88643 A6 1.93744 -0.00005 0.00044 0.00189 0.00234 1.93978 A7 1.91719 0.00009 -0.00065 0.00111 0.00046 1.91765 A8 1.94226 0.00027 0.00116 -0.00183 -0.00068 1.94158 A9 1.89243 -0.00015 -0.00049 -0.00066 -0.00117 1.89127 A10 1.88706 -0.00009 -0.00092 0.00052 -0.00040 1.88666 A11 1.84157 0.00016 -0.00017 0.00043 0.00026 1.84183 A12 1.90508 -0.00020 -0.00349 0.00107 -0.00245 1.90263 A13 1.92773 0.00013 0.00251 -0.00015 0.00240 1.93013 A14 1.91678 0.00009 -0.00086 0.00071 -0.00019 1.91660 A15 1.86941 -0.00001 0.00124 -0.00147 -0.00020 1.86921 A16 1.95727 0.00001 0.00074 -0.00097 -0.00035 1.95692 A17 1.88715 -0.00001 0.00015 0.00074 0.00090 1.88805 A18 2.12901 0.00055 -0.00182 0.00331 0.00149 2.13050 A19 1.93167 0.00020 -0.00033 -0.00072 -0.00107 1.93060 A20 1.81892 -0.00089 -0.00312 -0.00152 -0.00473 1.81419 A21 1.83288 0.00046 0.00335 0.00152 0.00478 1.83766 A22 2.10273 0.00058 0.00517 0.00066 0.00581 2.10853 A23 2.00259 -0.00045 -0.00169 0.00020 -0.00159 2.00100 A24 1.74617 0.00005 -0.00329 -0.00005 -0.00335 1.74283 A25 1.95751 -0.00043 -0.00177 -0.00124 -0.00302 1.95449 A26 1.90239 -0.00000 -0.00106 0.00179 0.00072 1.90312 D1 -3.06533 -0.00005 -0.00150 0.00016 -0.00133 -3.06666 D2 0.10465 -0.00009 -0.00184 -0.00132 -0.00317 0.10149 D3 0.19078 0.00010 -0.00809 -0.00036 -0.00843 0.18235 D4 -1.94425 -0.00015 -0.01007 0.00142 -0.00865 -1.95290 D5 2.25282 -0.00007 -0.00878 -0.00114 -0.00993 2.24289 D6 -2.97899 0.00014 -0.00773 0.00111 -0.00662 -2.98561 D7 1.16916 -0.00011 -0.00972 0.00289 -0.00684 1.16232 D8 -0.91695 -0.00003 -0.00843 0.00033 -0.00811 -0.92507 D9 -0.17897 -0.00004 0.00709 0.00311 0.01022 -0.16875 D10 1.95310 0.00002 0.00870 0.00360 0.01230 1.96540 D11 -2.25678 -0.00003 0.00795 0.00274 0.01067 -2.24611 D12 -3.02166 -0.00003 -0.00145 -0.00361 -0.00501 -3.02667 D13 -0.97073 -0.00009 -0.00048 -0.00484 -0.00533 -0.97606 D14 1.10915 0.00003 0.00077 -0.00357 -0.00284 1.10631 D15 1.15890 -0.00008 -0.00309 -0.00232 -0.00536 1.15354 D16 -3.07336 -0.00014 -0.00213 -0.00356 -0.00568 -3.07904 D17 -0.99348 -0.00002 -0.00087 -0.00229 -0.00319 -0.99667 D18 -0.91762 -0.00000 -0.00256 -0.00076 -0.00328 -0.92090 D19 1.13330 -0.00006 -0.00160 -0.00199 -0.00360 1.12971 D20 -3.07000 0.00006 -0.00034 -0.00072 -0.00111 -3.07111 D21 -1.81821 -0.00018 0.00086 -0.00006 0.00081 -1.81740 D22 2.37759 -0.00022 -0.00097 0.00037 -0.00058 2.37701 D23 0.30991 -0.00020 -0.00227 0.00094 -0.00136 0.30855 D24 3.00501 -0.00012 -0.01065 -0.00175 -0.01248 2.99254 D25 0.72022 -0.00034 -0.01460 -0.00102 -0.01567 0.70456 D26 -1.10771 -0.00025 -0.01114 -0.00095 -0.01197 -1.11969 D27 0.48882 -0.00027 0.00261 0.00151 0.00408 0.49291 D28 -1.69060 -0.00016 0.00226 0.00337 0.00562 -1.68498 D29 2.38148 0.00000 0.00407 0.00271 0.00682 2.38830 D30 -1.95773 -0.00012 0.06861 0.00694 0.07565 -1.88209 D31 0.16710 0.00019 0.06953 0.00724 0.07673 0.24383 D32 2.44391 0.00069 0.07245 0.00817 0.08056 2.52447 Item Value Threshold Converged? Maximum Force 0.001005 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.092238 0.001800 NO RMS Displacement 0.018578 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208822 0.000000 3 O 2.228408 1.343938 0.000000 4 C 2.390051 1.533304 2.463469 0.000000 5 O 2.620028 2.389182 3.625345 1.417104 0.000000 6 C 3.404397 2.535336 3.078833 1.540484 2.441984 7 O 4.626497 3.772167 4.330668 2.415242 2.908289 8 P 5.530150 4.935945 5.715054 3.583365 3.475252 9 O 6.757564 6.100453 6.832502 4.630300 4.460805 10 O 4.820947 4.562501 5.624037 3.379546 2.720625 11 O 6.081494 5.545832 6.186934 4.471965 4.543110 12 H 3.026483 1.921661 0.972519 2.449635 3.796779 13 H 3.140899 2.169074 2.721593 1.099123 2.048795 14 H 1.986874 2.224600 3.564802 1.927748 0.981474 15 H 3.787423 2.756610 2.785926 2.182237 3.384303 16 H 3.358369 2.803986 3.474541 2.171956 2.685188 17 H 4.068430 3.848892 4.999468 2.666635 1.780918 18 H 6.994413 6.388821 6.942705 5.264531 5.391207 6 7 8 9 10 6 C 0.000000 7 O 1.424846 0.000000 8 P 2.679573 1.635616 0.000000 9 O 3.888936 2.557679 1.473051 0.000000 10 O 2.951803 2.544352 1.594247 2.667804 0.000000 11 O 3.194197 2.587812 1.619916 2.604685 2.459660 12 H 2.848436 3.922633 5.446052 6.441268 5.616208 13 H 2.152462 2.589811 3.932320 4.691616 3.997155 14 H 3.001437 3.732701 4.232698 5.319275 3.251542 15 H 1.096131 2.037165 3.457690 4.548454 3.983551 16 H 1.095549 2.099083 2.755386 4.170453 2.691993 17 H 2.684507 2.521778 2.168128 3.177977 0.989176 18 H 3.940461 3.134987 2.143503 2.599640 3.247466 11 12 13 14 15 11 O 0.000000 12 H 5.966672 0.000000 13 H 5.018709 2.409230 0.000000 14 H 5.105101 3.978892 2.705717 0.000000 15 H 3.715789 2.338936 2.523887 3.866948 0.000000 16 H 2.838899 3.489206 3.062556 2.990017 1.775100 17 H 3.248102 5.049057 3.279183 2.355564 3.777584 18 H 0.971442 6.629735 5.692283 6.014251 4.321640 16 17 18 16 H 0.000000 17 H 2.599299 0.000000 18 H 3.711858 4.067682 0.000000 Framework group C1[X(C3H7O7P)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.322030 0.868413 0.687023 2 6 0 2.844238 -0.051439 0.065060 3 8 0 3.492462 -1.221132 -0.068330 4 6 0 1.454290 0.067922 -0.571192 5 8 0 1.049694 1.423791 -0.493057 6 6 0 0.441473 -0.858034 0.128734 7 8 0 -0.788681 -0.827699 -0.589590 8 15 0 -2.090114 0.002097 -0.048340 9 8 0 -3.148679 0.032042 -1.072265 10 8 0 -1.471678 1.354365 0.526582 11 8 0 -2.511704 -0.721548 1.338284 12 1 0 3.003864 -1.827652 -0.650739 13 1 0 1.502780 -0.218393 -1.631259 14 1 0 1.709680 1.861979 0.086341 15 1 0 0.795727 -1.895281 0.117491 16 1 0 0.317214 -0.550619 1.172900 17 1 0 -0.631413 1.601985 0.067118 18 1 0 -3.333693 -1.220031 1.198464 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3026709 0.4773729 0.4509143 183 basis functions, 360 primitive gaussians, 183 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 811.7822500998 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -986.525225046 A.U. after 11 cycles Convg = 0.6191D-08 -V/T = 2.0071 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000856464 RMS 0.000227554 Step number 42 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.37D+00 RLast= 1.41D-01 DXMaxT set to 8.26D-01 Eigenvalues --- 0.00244 0.00309 0.00498 0.00908 0.01380 Eigenvalues --- 0.02089 0.02762 0.03915 0.04828 0.05446 Eigenvalues --- 0.05837 0.06832 0.06904 0.08527 0.11912 Eigenvalues --- 0.13283 0.14060 0.15388 0.15522 0.16086 Eigenvalues --- 0.17178 0.17507 0.19167 0.19494 0.20466 Eigenvalues --- 0.21287 0.23146 0.25839 0.26278 0.28069 Eigenvalues --- 0.30040 0.34083 0.34273 0.34472 0.36812 Eigenvalues --- 0.46012 0.46398 0.52330 0.58104 0.69157 Eigenvalues --- 0.75778 0.76666 0.77614 0.85521 0.87728 Eigenvalues --- 0.92867 0.96699 1.020051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.99986 0.05928 -0.01795 -0.11379 0.16209 DIIS coeff's: -0.06740 -0.07007 0.05150 0.01196 -0.01549 Cosine: 0.930 > 0.000 Length: 1.054 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.00341567 RMS(Int)= 0.00000729 Iteration 2 RMS(Cart)= 0.00000734 RMS(Int)= 0.00000463 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000463 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28434 -0.00004 0.00001 -0.00004 -0.00003 2.28432 R2 2.53967 0.00018 0.00011 0.00012 0.00023 2.53991 R3 2.89752 0.00009 -0.00013 0.00040 0.00027 2.89779 R4 1.83780 0.00019 0.00008 0.00017 0.00025 1.83804 R5 2.67794 0.00003 -0.00017 0.00009 -0.00008 2.67786 R6 2.91109 0.00007 0.00015 -0.00041 -0.00026 2.91083 R7 2.07704 -0.00003 0.00008 -0.00011 -0.00003 2.07701 R8 1.85472 -0.00003 -0.00005 -0.00009 -0.00014 1.85458 R9 2.69257 -0.00003 0.00028 -0.00048 -0.00020 2.69236 R10 2.07139 0.00006 -0.00001 0.00016 0.00015 2.07154 R11 2.07029 -0.00001 -0.00016 0.00013 -0.00003 2.07026 R12 3.09087 -0.00046 -0.00012 -0.00096 -0.00108 3.08979 R13 2.78366 0.00002 0.00005 -0.00005 0.00000 2.78366 R14 3.01269 0.00078 0.00002 0.00117 0.00119 3.01388 R15 3.06120 -0.00061 -0.00065 -0.00033 -0.00097 3.06022 R16 1.86927 -0.00011 -0.00037 -0.00015 -0.00052 1.86875 R17 1.83576 0.00002 0.00006 0.00000 0.00006 1.83582 A1 2.12083 -0.00000 -0.00004 -0.00006 -0.00010 2.12073 A2 2.10897 0.00008 0.00024 0.00021 0.00045 2.10942 A3 2.05308 -0.00008 -0.00021 -0.00012 -0.00033 2.05275 A4 1.93897 -0.00002 -0.00008 -0.00005 -0.00013 1.93884 A5 1.88643 -0.00005 0.00031 0.00052 0.00083 1.88726 A6 1.93978 -0.00012 0.00002 0.00000 0.00002 1.93981 A7 1.91765 0.00001 -0.00049 -0.00007 -0.00056 1.91709 A8 1.94158 0.00018 -0.00053 0.00012 -0.00041 1.94117 A9 1.89127 -0.00000 0.00056 -0.00030 0.00026 1.89153 A10 1.88666 -0.00002 0.00012 -0.00029 -0.00017 1.88649 A11 1.84183 0.00002 0.00000 0.00013 0.00014 1.84197 A12 1.90263 0.00067 -0.00035 0.00026 -0.00009 1.90254 A13 1.93013 -0.00033 0.00064 -0.00013 0.00051 1.93064 A14 1.91660 -0.00002 -0.00056 0.00015 -0.00041 1.91619 A15 1.86921 -0.00023 0.00022 -0.00018 0.00004 1.86925 A16 1.95692 -0.00018 -0.00016 -0.00021 -0.00036 1.95656 A17 1.88805 0.00008 0.00024 0.00009 0.00033 1.88838 A18 2.13050 0.00086 0.00023 0.00080 0.00103 2.13153 A19 1.93060 -0.00030 -0.00060 -0.00038 -0.00098 1.92961 A20 1.81419 0.00063 -0.00009 0.00081 0.00073 1.81493 A21 1.83766 0.00003 0.00075 0.00026 0.00101 1.83867 A22 2.10853 -0.00011 0.00031 0.00026 0.00057 2.10911 A23 2.00100 0.00008 0.00101 -0.00028 0.00073 2.00173 A24 1.74283 -0.00027 -0.00142 -0.00057 -0.00198 1.74085 A25 1.95449 -0.00020 -0.00046 -0.00132 -0.00179 1.95270 A26 1.90312 -0.00009 0.00074 -0.00056 0.00018 1.90330 D1 -3.06666 -0.00005 -0.00002 -0.00210 -0.00212 -3.06878 D2 0.10149 -0.00006 0.00025 -0.00325 -0.00300 0.09848 D3 0.18235 0.00004 -0.00195 -0.00023 -0.00218 0.18017 D4 -1.95290 -0.00008 -0.00152 -0.00072 -0.00224 -1.95515 D5 2.24289 0.00001 -0.00137 -0.00032 -0.00169 2.24120 D6 -2.98561 0.00004 -0.00223 0.00092 -0.00131 -2.98692 D7 1.16232 -0.00007 -0.00179 0.00042 -0.00138 1.16095 D8 -0.92507 0.00002 -0.00164 0.00082 -0.00082 -0.92589 D9 -0.16875 0.00003 0.00061 0.00110 0.00171 -0.16704 D10 1.96540 -0.00004 0.00051 0.00153 0.00204 1.96744 D11 -2.24611 0.00004 0.00069 0.00106 0.00176 -2.24435 D12 -3.02667 0.00014 0.00114 -0.00005 0.00109 -3.02558 D13 -0.97606 0.00007 0.00158 -0.00019 0.00139 -0.97467 D14 1.10631 -0.00005 0.00191 -0.00006 0.00186 1.10817 D15 1.15354 0.00017 0.00109 -0.00079 0.00029 1.15383 D16 -3.07904 0.00009 0.00152 -0.00093 0.00059 -3.07845 D17 -0.99667 -0.00003 0.00186 -0.00080 0.00106 -0.99561 D18 -0.92090 0.00007 0.00063 -0.00032 0.00031 -0.92059 D19 1.12971 0.00000 0.00107 -0.00046 0.00061 1.13032 D20 -3.07111 -0.00012 0.00140 -0.00033 0.00108 -3.07003 D21 -1.81740 -0.00032 -0.00389 0.00074 -0.00315 -1.82055 D22 2.37701 -0.00017 -0.00460 0.00086 -0.00374 2.37327 D23 0.30855 -0.00001 -0.00494 0.00098 -0.00396 0.30459 D24 2.99254 0.00020 0.00191 0.00120 0.00311 2.99565 D25 0.70456 0.00008 0.00197 0.00054 0.00251 0.70707 D26 -1.11969 0.00014 0.00330 0.00079 0.00408 -1.11561 D27 0.49291 0.00008 0.00587 -0.00053 0.00534 0.49824 D28 -1.68498 -0.00000 0.00653 -0.00092 0.00561 -1.67937 D29 2.38830 0.00019 0.00619 -0.00021 0.00598 2.39428 D30 -1.88209 0.00031 -0.00208 0.00263 0.00053 -1.88156 D31 0.24383 0.00000 -0.00172 0.00217 0.00046 0.24429 D32 2.52447 -0.00028 -0.00175 0.00189 0.00015 2.52462 Item Value Threshold Converged? Maximum Force 0.000856 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.014434 0.001800 NO RMS Displacement 0.003416 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208808 0.000000 3 O 2.228443 1.344061 0.000000 4 C 2.390468 1.533446 2.463452 0.000000 5 O 2.621495 2.389986 3.626027 1.417062 0.000000 6 C 3.405566 2.535362 3.077967 1.540347 2.441496 7 O 4.627552 3.772007 4.329424 2.414966 2.907752 8 P 5.534408 4.937914 5.715048 3.585029 3.478000 9 O 6.761707 6.102007 6.831480 4.631739 4.464441 10 O 4.829590 4.568805 5.628905 3.384630 2.726352 11 O 6.083741 5.545769 6.185003 4.471863 4.543506 12 H 3.026627 1.921788 0.972650 2.449200 3.797039 13 H 3.140412 2.168780 2.721258 1.099104 2.048936 14 H 1.988829 2.225669 3.565962 1.927754 0.981402 15 H 3.788095 2.756476 2.784654 2.182546 3.384223 16 H 3.360416 2.804502 3.474559 2.171526 2.683794 17 H 4.081472 3.859883 5.009349 2.675238 1.789277 18 H 6.996043 6.387962 6.939336 5.264155 5.392088 6 7 8 9 10 6 C 0.000000 7 O 1.424738 0.000000 8 P 2.679729 1.635046 0.000000 9 O 3.888338 2.556332 1.473052 0.000000 10 O 2.954683 2.545120 1.594875 2.668791 0.000000 11 O 3.193403 2.587946 1.619401 2.604854 2.457695 12 H 2.845303 3.919313 5.443207 6.437362 5.618455 13 H 2.152203 2.589235 3.933351 4.692236 4.001480 14 H 3.001870 3.732943 4.236605 5.323880 3.258837 15 H 1.096211 2.037163 3.456604 4.546137 3.985711 16 H 1.095534 2.098730 2.755185 4.169880 2.693672 17 H 2.690859 2.522824 2.167290 3.175557 0.988902 18 H 3.938960 3.134991 2.143185 2.600248 3.246041 11 12 13 14 15 11 O 0.000000 12 H 5.961588 0.000000 13 H 5.018421 2.409564 0.000000 14 H 5.106842 3.979645 2.705341 0.000000 15 H 3.713717 2.334955 2.524315 3.867527 0.000000 16 H 2.837697 3.486610 3.062103 2.990149 1.775364 17 H 3.247221 5.056342 3.285421 2.365901 3.783784 18 H 0.971476 6.623040 5.691761 6.016286 4.318157 16 17 18 16 H 0.000000 17 H 2.605228 0.000000 18 H 3.710047 4.066626 0.000000 Framework group C1[X(C3H7O7P)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.325791 0.867616 0.685148 2 6 0 2.845380 -0.052110 0.065045 3 8 0 3.491329 -1.223282 -0.067648 4 6 0 1.455210 0.068885 -0.570757 5 8 0 1.051138 1.424879 -0.492838 6 6 0 0.441702 -0.856015 0.129262 7 8 0 -0.788058 -0.825240 -0.589503 8 15 0 -2.090938 0.001345 -0.048546 9 8 0 -3.149022 0.027305 -1.073077 10 8 0 -1.476435 1.355971 0.526780 11 8 0 -2.510533 -0.720330 1.339108 12 1 0 2.999739 -1.830371 -0.647156 13 1 0 1.503506 -0.217929 -1.630680 14 1 0 1.712196 1.863379 0.084976 15 1 0 0.795043 -1.893670 0.119217 16 1 0 0.316997 -0.547171 1.172938 17 1 0 -0.639686 1.607110 0.063413 18 1 0 -3.331162 -1.221427 1.200419 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3018025 0.4770658 0.4506174 183 basis functions, 360 primitive gaussians, 183 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 811.6506289939 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) SCF Done: E(RB+HF-LYP) = -986.525230765 A.U. after 9 cycles Convg = 0.3973D-08 -V/T = 2.0071 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000668425 RMS 0.000114049 Step number 43 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 1.54D-02 DXMaxT set to 8.26D-01 Eigenvalues --- 0.00280 0.00302 0.00496 0.01058 0.01365 Eigenvalues --- 0.01964 0.02742 0.03975 0.04798 0.05451 Eigenvalues --- 0.05800 0.06744 0.06842 0.08499 0.11896 Eigenvalues --- 0.13271 0.14063 0.15410 0.15508 0.15918 Eigenvalues --- 0.16234 0.17644 0.19388 0.19624 0.20443 Eigenvalues --- 0.20702 0.23353 0.25704 0.25991 0.28092 Eigenvalues --- 0.29457 0.34053 0.34283 0.34469 0.36446 Eigenvalues --- 0.44666 0.45910 0.51696 0.54820 0.58908 Eigenvalues --- 0.70192 0.76393 0.77373 0.80920 0.88161 Eigenvalues --- 0.94564 0.98053 1.019331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.53352 -0.38754 -0.27023 -0.00127 0.19493 DIIS coeff's: -0.06299 -0.00437 0.00168 -0.01532 -0.01429 DIIS coeff's: 0.02589 Cosine: 0.803 > 0.000 Length: 1.436 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.00369559 RMS(Int)= 0.00000861 Iteration 2 RMS(Cart)= 0.00000721 RMS(Int)= 0.00000590 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000590 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28432 -0.00009 0.00000 -0.00014 -0.00014 2.28418 R2 2.53991 0.00014 0.00017 0.00014 0.00031 2.54022 R3 2.89779 -0.00002 0.00021 -0.00017 0.00004 2.89784 R4 1.83804 0.00006 0.00011 0.00004 0.00015 1.83819 R5 2.67786 -0.00003 0.00008 -0.00019 -0.00011 2.67774 R6 2.91083 0.00001 -0.00010 0.00004 -0.00006 2.91078 R7 2.07701 0.00001 -0.00013 0.00008 -0.00006 2.07695 R8 1.85458 -0.00004 -0.00008 -0.00010 -0.00017 1.85441 R9 2.69236 -0.00008 -0.00043 -0.00000 -0.00043 2.69194 R10 2.07154 0.00001 0.00004 0.00006 0.00010 2.07164 R11 2.07026 0.00000 0.00008 -0.00005 0.00003 2.07029 R12 3.08979 -0.00051 -0.00109 -0.00063 -0.00171 3.08807 R13 2.78366 0.00002 -0.00003 0.00003 -0.00001 2.78366 R14 3.01388 0.00067 0.00106 0.00078 0.00184 3.01571 R15 3.06022 -0.00030 -0.00040 -0.00040 -0.00080 3.05942 R16 1.86875 -0.00010 -0.00029 -0.00029 -0.00059 1.86817 R17 1.83582 -0.00000 -0.00004 0.00002 -0.00002 1.83580 A1 2.12073 0.00003 -0.00002 0.00015 0.00013 2.12086 A2 2.10942 -0.00003 0.00014 -0.00016 -0.00002 2.10940 A3 2.05275 -0.00000 -0.00013 0.00000 -0.00012 2.05263 A4 1.93884 0.00000 -0.00020 0.00009 -0.00010 1.93874 A5 1.88726 -0.00005 0.00021 -0.00032 -0.00011 1.88715 A6 1.93981 0.00001 -0.00023 -0.00028 -0.00051 1.93929 A7 1.91709 -0.00001 0.00055 -0.00042 0.00013 1.91722 A8 1.94117 0.00002 0.00003 -0.00004 -0.00001 1.94116 A9 1.89153 0.00002 -0.00046 0.00073 0.00028 1.89181 A10 1.88649 0.00001 -0.00010 0.00035 0.00025 1.88674 A11 1.84197 0.00004 0.00017 0.00032 0.00050 1.84246 A12 1.90254 0.00017 0.00058 0.00024 0.00082 1.90336 A13 1.93064 -0.00010 -0.00018 -0.00024 -0.00043 1.93021 A14 1.91619 0.00000 0.00003 0.00009 0.00013 1.91632 A15 1.86925 -0.00004 -0.00030 0.00014 -0.00016 1.86908 A16 1.95656 -0.00005 -0.00030 0.00012 -0.00015 1.95641 A17 1.88838 0.00001 0.00013 -0.00036 -0.00023 1.88815 A18 2.13153 0.00012 0.00126 0.00002 0.00128 2.13280 A19 1.92961 -0.00008 0.00018 -0.00040 -0.00021 1.92940 A20 1.81493 0.00006 0.00025 0.00019 0.00044 1.81537 A21 1.83867 0.00010 -0.00006 0.00042 0.00037 1.83904 A22 2.10911 -0.00006 -0.00053 -0.00022 -0.00075 2.10836 A23 2.00173 -0.00003 -0.00013 0.00018 0.00006 2.00179 A24 1.74085 0.00004 0.00032 -0.00004 0.00028 1.74112 A25 1.95270 -0.00002 -0.00098 0.00013 -0.00085 1.95185 A26 1.90330 -0.00004 -0.00005 -0.00010 -0.00015 1.90315 D1 -3.06878 -0.00002 -0.00068 -0.00111 -0.00179 -3.07057 D2 0.09848 -0.00002 -0.00069 -0.00080 -0.00149 0.09699 D3 0.18017 0.00000 0.00307 -0.00005 0.00302 0.18319 D4 -1.95515 0.00001 0.00304 0.00040 0.00343 -1.95171 D5 2.24120 -0.00000 0.00295 0.00041 0.00336 2.24456 D6 -2.98692 -0.00000 0.00308 -0.00035 0.00272 -2.98420 D7 1.16095 0.00001 0.00305 0.00009 0.00314 1.16409 D8 -0.92589 -0.00000 0.00296 0.00010 0.00307 -0.92282 D9 -0.16704 -0.00002 -0.00360 -0.00156 -0.00516 -0.17220 D10 1.96744 -0.00003 -0.00373 -0.00215 -0.00588 1.96156 D11 -2.24435 0.00001 -0.00412 -0.00129 -0.00541 -2.24976 D12 -3.02558 0.00001 0.00006 -0.00026 -0.00021 -3.02579 D13 -0.97467 0.00000 -0.00009 -0.00009 -0.00017 -0.97484 D14 1.10817 -0.00005 -0.00003 -0.00062 -0.00064 1.10752 D15 1.15383 0.00005 -0.00006 0.00036 0.00029 1.15412 D16 -3.07845 0.00005 -0.00021 0.00054 0.00033 -3.07812 D17 -0.99561 -0.00000 -0.00015 0.00000 -0.00014 -0.99575 D18 -0.92059 0.00001 0.00054 -0.00073 -0.00020 -0.92079 D19 1.13032 0.00000 0.00039 -0.00055 -0.00016 1.13016 D20 -3.07003 -0.00005 0.00045 -0.00109 -0.00063 -3.07066 D21 -1.82055 -0.00005 -0.00082 0.00010 -0.00072 -1.82128 D22 2.37327 -0.00000 -0.00074 0.00018 -0.00057 2.37271 D23 0.30459 0.00004 -0.00055 0.00045 -0.00009 0.30450 D24 2.99565 0.00001 0.00252 0.00094 0.00347 2.99912 D25 0.70707 0.00009 0.00288 0.00135 0.00423 0.71130 D26 -1.11561 -0.00001 0.00248 0.00119 0.00365 -1.11195 D27 0.49824 -0.00008 0.00080 -0.00267 -0.00186 0.49638 D28 -1.67937 0.00001 0.00069 -0.00213 -0.00144 -1.68081 D29 2.39428 0.00005 0.00094 -0.00219 -0.00126 2.39302 D30 -1.88156 0.00007 -0.00678 0.00140 -0.00538 -1.88693 D31 0.24429 0.00002 -0.00665 0.00130 -0.00534 0.23895 D32 2.52462 -0.00004 -0.00714 0.00110 -0.00604 2.51857 Item Value Threshold Converged? Maximum Force 0.000668 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.013102 0.001800 NO RMS Displacement 0.003695 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208736 0.000000 3 O 2.228611 1.344227 0.000000 4 C 2.390416 1.533469 2.463519 0.000000 5 O 2.621588 2.389859 3.625834 1.417001 0.000000 6 C 3.403665 2.534910 3.078995 1.540316 2.441409 7 O 4.626518 3.771993 4.330152 2.415464 2.908564 8 P 5.534169 4.938532 5.716171 3.586036 3.480249 9 O 6.763546 6.103657 6.832357 4.633887 4.469358 10 O 4.832399 4.572420 5.633609 3.387177 2.728278 11 O 6.078660 5.543247 6.184482 4.470512 4.542232 12 H 3.026798 1.921928 0.972729 2.449070 3.796587 13 H 3.141315 2.168873 2.720261 1.099074 2.049062 14 H 1.989846 2.226492 3.566918 1.927982 0.981311 15 H 3.785789 2.755605 2.785413 2.182248 3.383975 16 H 3.357331 2.803758 3.475882 2.171605 2.683897 17 H 4.086609 3.864814 5.014579 2.678368 1.792287 18 H 6.992249 6.387172 6.940798 5.264769 5.392208 6 7 8 9 10 6 C 0.000000 7 O 1.424511 0.000000 8 P 2.679664 1.634138 0.000000 9 O 3.888019 2.555380 1.473049 0.000000 10 O 2.957922 2.545599 1.595847 2.669080 0.000000 11 O 3.191963 2.587252 1.618975 2.604533 2.458392 12 H 2.846830 3.920265 5.444126 6.437400 5.622532 13 H 2.152341 2.590283 3.934351 4.694427 4.002654 14 H 2.999555 3.731532 4.235764 5.326553 3.258144 15 H 1.096265 2.036888 3.456021 4.544293 3.989083 16 H 1.095550 2.098437 2.755770 4.170213 2.699282 17 H 2.694129 2.522503 2.167370 3.175585 0.988592 18 H 3.939464 3.136587 2.142689 2.599151 3.245155 11 12 13 14 15 11 O 0.000000 12 H 5.962053 0.000000 13 H 5.017988 2.407938 0.000000 14 H 5.100859 3.980360 2.707171 0.000000 15 H 3.712779 2.336716 2.524095 3.865556 0.000000 16 H 2.835455 3.488529 3.062283 2.986421 1.775273 17 H 3.246809 5.060346 3.286238 2.367782 3.786961 18 H 0.971463 6.625888 5.693844 6.011549 4.319470 16 17 18 16 H 0.000000 17 H 2.611256 0.000000 18 H 3.708893 4.065518 0.000000 Framework group C1[X(C3H7O7P)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.324830 0.867018 0.687162 2 6 0 2.845655 -0.052181 0.065465 3 8 0 3.492465 -1.222953 -0.068238 4 6 0 1.455809 0.068574 -0.571145 5 8 0 1.052440 1.424821 -0.495132 6 6 0 0.442031 -0.854758 0.130485 7 8 0 -0.788043 -0.825481 -0.587355 8 15 0 -2.091284 0.000146 -0.048551 9 8 0 -3.150678 0.019004 -1.071879 10 8 0 -1.479401 1.360237 0.519321 11 8 0 -2.507489 -0.715504 1.342743 12 1 0 3.000830 -1.830106 -0.647773 13 1 0 1.504256 -0.219963 -1.630562 14 1 0 1.710440 1.863054 0.086210 15 1 0 0.795411 -1.892471 0.121955 16 1 0 0.317757 -0.544491 1.173807 17 1 0 -0.643540 1.609799 0.054165 18 1 0 -3.329864 -1.214961 1.208648 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3011365 0.4769386 0.4505289 183 basis functions, 360 primitive gaussians, 183 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 811.5949477393 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) SCF Done: E(RB+HF-LYP) = -986.525232066 A.U. after 8 cycles Convg = 0.8649D-08 -V/T = 2.0071 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000202781 RMS 0.000047764 Step number 44 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 1.77D-02 DXMaxT set to 8.26D-01 Eigenvalues --- 0.00278 0.00303 0.00504 0.01075 0.01382 Eigenvalues --- 0.01896 0.02764 0.03974 0.04832 0.05448 Eigenvalues --- 0.05792 0.06685 0.06876 0.08556 0.11907 Eigenvalues --- 0.13276 0.14312 0.14944 0.15614 0.15876 Eigenvalues --- 0.16168 0.18253 0.19392 0.19585 0.20251 Eigenvalues --- 0.20786 0.23139 0.25151 0.25951 0.28023 Eigenvalues --- 0.29576 0.34054 0.34254 0.34469 0.36173 Eigenvalues --- 0.41147 0.45880 0.49163 0.53334 0.58361 Eigenvalues --- 0.70734 0.76423 0.77369 0.80636 0.88329 Eigenvalues --- 0.94960 0.99215 1.019681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.22882 -0.27252 0.07235 -0.04380 0.04186 DIIS coeff's: -0.03235 -0.03957 0.03211 0.02034 -0.00056 DIIS coeff's: -0.00122 -0.00547 Cosine: 0.904 > 0.500 Length: 1.367 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.00152464 RMS(Int)= 0.00000681 Iteration 2 RMS(Cart)= 0.00000656 RMS(Int)= 0.00000251 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000251 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28418 -0.00003 -0.00004 0.00001 -0.00003 2.28415 R2 2.54022 0.00004 0.00003 0.00002 0.00005 2.54027 R3 2.89784 0.00000 0.00000 0.00000 0.00001 2.89784 R4 1.83819 -0.00002 -0.00000 -0.00003 -0.00003 1.83816 R5 2.67774 -0.00004 -0.00001 -0.00000 -0.00001 2.67773 R6 2.91078 0.00000 -0.00004 0.00008 0.00005 2.91082 R7 2.07695 0.00001 -0.00001 0.00001 -0.00000 2.07695 R8 1.85441 -0.00001 -0.00001 0.00003 0.00001 1.85442 R9 2.69194 -0.00000 -0.00009 -0.00001 -0.00010 2.69184 R10 2.07164 -0.00001 0.00002 -0.00002 0.00000 2.07164 R11 2.07029 0.00000 0.00004 -0.00000 0.00004 2.07033 R12 3.08807 -0.00020 0.00010 -0.00019 -0.00009 3.08798 R13 2.78366 0.00004 -0.00000 0.00004 0.00004 2.78370 R14 3.01571 0.00013 0.00009 0.00005 0.00014 3.01585 R15 3.05942 -0.00004 -0.00008 -0.00012 -0.00021 3.05921 R16 1.86817 0.00005 0.00004 0.00009 0.00013 1.86830 R17 1.83580 0.00001 -0.00001 0.00002 0.00001 1.83581 A1 2.12086 -0.00002 -0.00001 -0.00005 -0.00006 2.12080 A2 2.10940 0.00001 -0.00002 0.00004 0.00002 2.10942 A3 2.05263 0.00001 0.00004 0.00000 0.00004 2.05267 A4 1.93874 0.00000 0.00003 0.00001 0.00004 1.93878 A5 1.88715 0.00001 -0.00008 0.00004 -0.00004 1.88711 A6 1.93929 -0.00003 0.00006 -0.00017 -0.00011 1.93918 A7 1.91722 0.00001 -0.00002 0.00008 0.00006 1.91728 A8 1.94116 0.00003 0.00016 0.00019 0.00035 1.94151 A9 1.89181 -0.00004 -0.00009 -0.00022 -0.00031 1.89150 A10 1.88674 0.00001 -0.00003 0.00007 0.00004 1.88678 A11 1.84246 -0.00006 0.00009 -0.00037 -0.00028 1.84218 A12 1.90336 -0.00010 -0.00006 0.00007 0.00001 1.90337 A13 1.93021 0.00000 -0.00011 -0.00021 -0.00033 1.92988 A14 1.91632 0.00002 0.00011 -0.00000 0.00011 1.91643 A15 1.86908 0.00006 0.00002 0.00011 0.00013 1.86922 A16 1.95641 0.00004 0.00010 0.00007 0.00016 1.95657 A17 1.88815 -0.00001 -0.00007 -0.00003 -0.00010 1.88805 A18 2.13280 -0.00014 -0.00022 0.00013 -0.00009 2.13271 A19 1.92940 0.00004 -0.00027 0.00008 -0.00019 1.92921 A20 1.81537 -0.00014 -0.00021 0.00002 -0.00019 1.81518 A21 1.83904 0.00008 0.00060 -0.00000 0.00059 1.83963 A22 2.10836 0.00003 0.00039 -0.00010 0.00029 2.10865 A23 2.00179 -0.00005 -0.00026 0.00003 -0.00023 2.00156 A24 1.74112 0.00005 -0.00017 -0.00003 -0.00020 1.74092 A25 1.95185 0.00005 -0.00028 0.00053 0.00025 1.95210 A26 1.90315 -0.00001 -0.00032 0.00014 -0.00018 1.90298 D1 -3.07057 0.00001 -0.00037 0.00030 -0.00006 -3.07064 D2 0.09699 0.00001 -0.00047 0.00035 -0.00012 0.09688 D3 0.18319 0.00002 0.00008 0.00015 0.00023 0.18342 D4 -1.95171 -0.00001 -0.00010 -0.00001 -0.00011 -1.95182 D5 2.24456 -0.00001 -0.00008 -0.00005 -0.00013 2.24443 D6 -2.98420 0.00002 0.00018 0.00010 0.00028 -2.98391 D7 1.16409 -0.00001 0.00000 -0.00006 -0.00006 1.16403 D8 -0.92282 -0.00001 0.00002 -0.00010 -0.00008 -0.92290 D9 -0.17220 0.00001 0.00009 0.00004 0.00013 -0.17207 D10 1.96156 -0.00000 0.00021 -0.00002 0.00019 1.96174 D11 -2.24976 0.00001 0.00021 0.00004 0.00025 -2.24951 D12 -3.02579 -0.00001 -0.00044 0.00023 -0.00020 -3.02599 D13 -0.97484 -0.00000 -0.00051 0.00028 -0.00023 -0.97506 D14 1.10752 -0.00000 -0.00059 0.00011 -0.00048 1.10704 D15 1.15412 -0.00002 -0.00049 0.00017 -0.00032 1.15380 D16 -3.07812 -0.00002 -0.00056 0.00022 -0.00034 -3.07846 D17 -0.99575 -0.00002 -0.00064 0.00004 -0.00060 -0.99635 D18 -0.92079 -0.00001 -0.00045 0.00028 -0.00017 -0.92096 D19 1.13016 0.00000 -0.00052 0.00033 -0.00019 1.12997 D20 -3.07066 0.00000 -0.00060 0.00015 -0.00045 -3.07111 D21 -1.82128 0.00001 0.00064 0.00026 0.00089 -1.82038 D22 2.37271 0.00003 0.00079 0.00041 0.00120 2.37391 D23 0.30450 -0.00001 0.00081 0.00034 0.00115 0.30564 D24 2.99912 -0.00004 -0.00109 0.00021 -0.00089 2.99823 D25 0.71130 -0.00000 -0.00125 0.00027 -0.00099 0.71031 D26 -1.11195 -0.00003 -0.00120 0.00029 -0.00090 -1.11285 D27 0.49638 -0.00008 -0.00109 -0.00054 -0.00163 0.49475 D28 -1.68081 -0.00003 -0.00081 -0.00060 -0.00141 -1.68222 D29 2.39302 -0.00002 -0.00057 -0.00055 -0.00111 2.39190 D30 -1.88693 -0.00003 0.00817 0.00061 0.00878 -1.87815 D31 0.23895 0.00004 0.00811 0.00072 0.00882 0.24777 D32 2.51857 0.00008 0.00831 0.00059 0.00889 2.52747 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.007520 0.001800 NO RMS Displacement 0.001524 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208720 0.000000 3 O 2.228583 1.344253 0.000000 4 C 2.390418 1.533472 2.463575 0.000000 5 O 2.621575 2.389824 3.625829 1.416996 0.000000 6 C 3.403634 2.534836 3.078915 1.540341 2.441720 7 O 4.626429 3.771918 4.330146 2.415451 2.908742 8 P 5.533413 4.937913 5.715811 3.585435 3.479609 9 O 6.762482 6.102775 6.831829 4.632946 4.468133 10 O 4.830528 4.570740 5.632140 3.385798 2.727022 11 O 6.079080 5.543887 6.185520 4.471005 4.542458 12 H 3.026783 1.921961 0.972711 2.449177 3.796634 13 H 3.141316 2.168919 2.720405 1.099074 2.048833 14 H 1.989563 2.226153 3.566595 1.927788 0.981319 15 H 3.785604 2.755312 2.785051 2.182034 3.384054 16 H 3.357220 2.803535 3.475479 2.171720 2.684645 17 H 4.083163 3.861574 5.011537 2.675780 1.790114 18 H 6.990423 6.384561 6.937466 5.262181 5.391224 6 7 8 9 10 6 C 0.000000 7 O 1.424458 0.000000 8 P 2.679508 1.634091 0.000000 9 O 3.887730 2.555189 1.473070 0.000000 10 O 2.957113 2.545432 1.595921 2.669381 0.000000 11 O 3.192957 2.587713 1.618865 2.604263 2.458157 12 H 2.846746 3.920329 5.443950 6.437099 5.621344 13 H 2.152394 2.590398 3.933887 4.693520 4.001581 14 H 2.999755 3.731651 4.235192 5.325443 3.256844 15 H 1.096267 2.036942 3.456322 4.544493 3.988551 16 H 1.095569 2.098519 2.755925 4.170316 2.698806 17 H 2.692052 2.522084 2.167654 3.176602 0.988659 18 H 3.936388 3.133073 2.142473 2.599615 3.247195 11 12 13 14 15 11 O 0.000000 12 H 5.963226 0.000000 13 H 5.018538 2.408194 0.000000 14 H 5.101212 3.980094 2.706769 0.000000 15 H 3.714607 2.336227 2.523807 3.865517 0.000000 16 H 2.836624 3.488111 3.062407 2.987086 1.775226 17 H 3.246404 5.057760 3.284521 2.365280 3.784970 18 H 0.971469 6.622033 5.690762 6.011049 4.315891 16 17 18 16 H 0.000000 17 H 2.609207 0.000000 18 H 3.706998 4.066347 0.000000 Framework group C1[X(C3H7O7P)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.324324 0.867206 0.687102 2 6 0 2.845284 -0.052111 0.065506 3 8 0 3.492341 -1.222793 -0.068051 4 6 0 1.455442 0.068376 -0.571171 5 8 0 1.052068 1.424641 -0.495596 6 6 0 0.441907 -0.855192 0.130554 7 8 0 -0.788244 -0.826062 -0.587053 8 15 0 -2.091035 0.000329 -0.048474 9 8 0 -3.150076 0.019742 -1.072188 10 8 0 -1.478092 1.359918 0.519665 11 8 0 -2.508661 -0.714465 1.342706 12 1 0 3.000837 -1.830151 -0.647455 13 1 0 1.503929 -0.220147 -1.630590 14 1 0 1.710266 1.862854 0.085550 15 1 0 0.795738 -1.892750 0.121685 16 1 0 0.317885 -0.545291 1.174034 17 1 0 -0.641085 1.608277 0.055784 18 1 0 -3.327117 -1.219657 1.206088 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3011940 0.4770238 0.4506145 183 basis functions, 360 primitive gaussians, 183 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 811.6348624492 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) SCF Done: E(RB+HF-LYP) = -986.525232740 A.U. after 8 cycles Convg = 0.4092D-08 -V/T = 2.0071 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000050346 RMS 0.000017500 Step number 45 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.39D+00 RLast= 1.58D-02 DXMaxT set to 8.26D-01 Eigenvalues --- 0.00277 0.00331 0.00508 0.01018 0.01374 Eigenvalues --- 0.01840 0.02649 0.03956 0.04811 0.05430 Eigenvalues --- 0.05791 0.06573 0.06842 0.08468 0.11811 Eigenvalues --- 0.13298 0.13996 0.14591 0.15565 0.16036 Eigenvalues --- 0.16397 0.17670 0.19301 0.19685 0.20523 Eigenvalues --- 0.20750 0.23664 0.25092 0.25988 0.28080 Eigenvalues --- 0.29491 0.34044 0.34269 0.34468 0.36234 Eigenvalues --- 0.40716 0.45198 0.48854 0.53244 0.58099 Eigenvalues --- 0.73059 0.76376 0.77468 0.80313 0.88131 Eigenvalues --- 0.93039 0.96635 1.018561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.14946 -0.11420 -0.09285 0.03827 0.03343 DIIS coeff's: -0.00634 -0.00669 0.00052 -0.00216 -0.00473 DIIS coeff's: 0.00857 0.00190 -0.00519 Cosine: 0.857 > 0.500 Length: 0.912 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00033743 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28415 -0.00000 -0.00002 0.00002 -0.00000 2.28415 R2 2.54027 0.00001 0.00001 0.00001 0.00002 2.54029 R3 2.89784 0.00000 -0.00003 0.00004 0.00001 2.89785 R4 1.83816 -0.00001 -0.00001 -0.00001 -0.00001 1.83814 R5 2.67773 -0.00002 -0.00006 0.00002 -0.00004 2.67769 R6 2.91082 0.00002 0.00000 -0.00000 -0.00000 2.91082 R7 2.07695 0.00000 0.00003 -0.00001 0.00003 2.07697 R8 1.85442 0.00001 -0.00001 0.00003 0.00002 1.85445 R9 2.69184 0.00005 0.00005 0.00002 0.00007 2.69191 R10 2.07164 -0.00001 -0.00000 -0.00001 -0.00002 2.07163 R11 2.07033 -0.00000 -0.00001 0.00000 -0.00001 2.07031 R12 3.08798 -0.00004 -0.00003 -0.00009 -0.00012 3.08787 R13 2.78370 0.00001 0.00001 0.00000 0.00001 2.78371 R14 3.01585 -0.00001 0.00005 0.00002 0.00007 3.01592 R15 3.05921 0.00004 -0.00004 0.00006 0.00002 3.05923 R16 1.86830 0.00004 -0.00002 0.00005 0.00003 1.86833 R17 1.83581 0.00002 0.00001 0.00002 0.00002 1.83583 A1 2.12080 -0.00000 -0.00001 -0.00001 -0.00002 2.12078 A2 2.10942 -0.00001 0.00000 -0.00002 -0.00002 2.10940 A3 2.05267 0.00001 0.00000 0.00003 0.00003 2.05270 A4 1.93878 -0.00000 0.00002 -0.00003 -0.00002 1.93876 A5 1.88711 -0.00002 -0.00000 -0.00000 -0.00001 1.88710 A6 1.93918 -0.00001 0.00000 -0.00001 -0.00001 1.93918 A7 1.91728 0.00000 -0.00009 0.00002 -0.00006 1.91722 A8 1.94151 0.00003 -0.00003 0.00003 -0.00000 1.94151 A9 1.89150 -0.00000 0.00008 -0.00001 0.00007 1.89156 A10 1.88678 -0.00000 0.00004 -0.00003 0.00001 1.88680 A11 1.84218 0.00000 -0.00004 0.00008 0.00004 1.84222 A12 1.90337 0.00005 -0.00005 0.00003 -0.00003 1.90334 A13 1.92988 -0.00004 -0.00002 -0.00003 -0.00005 1.92983 A14 1.91643 0.00001 -0.00001 0.00003 0.00002 1.91645 A15 1.86922 -0.00001 0.00006 -0.00005 0.00002 1.86924 A16 1.95657 -0.00001 0.00005 -0.00002 0.00004 1.95661 A17 1.88805 0.00001 -0.00003 0.00003 0.00000 1.88806 A18 2.13271 0.00003 -0.00009 -0.00007 -0.00016 2.13256 A19 1.92921 0.00000 -0.00003 0.00010 0.00007 1.92928 A20 1.81518 0.00003 -0.00000 -0.00003 -0.00003 1.81515 A21 1.83963 -0.00001 0.00006 -0.00003 0.00003 1.83966 A22 2.10865 -0.00003 -0.00004 -0.00004 -0.00008 2.10857 A23 2.00156 0.00001 0.00005 0.00004 0.00009 2.00165 A24 1.74092 -0.00001 -0.00002 -0.00006 -0.00009 1.74084 A25 1.95210 0.00001 0.00010 -0.00005 0.00005 1.95215 A26 1.90298 0.00002 0.00005 0.00007 0.00012 1.90310 D1 -3.07064 0.00001 0.00003 0.00013 0.00016 -3.07048 D2 0.09688 0.00001 0.00004 0.00013 0.00017 0.09704 D3 0.18342 0.00001 -0.00025 0.00001 -0.00024 0.18318 D4 -1.95182 -0.00001 -0.00021 -0.00002 -0.00023 -1.95205 D5 2.24443 0.00000 -0.00020 0.00001 -0.00020 2.24423 D6 -2.98391 0.00000 -0.00026 0.00001 -0.00025 -2.98416 D7 1.16403 -0.00001 -0.00022 -0.00002 -0.00024 1.16379 D8 -0.92290 -0.00000 -0.00021 0.00000 -0.00021 -0.92311 D9 -0.17207 0.00001 0.00037 0.00011 0.00048 -0.17159 D10 1.96174 -0.00000 0.00035 0.00011 0.00047 1.96221 D11 -2.24951 0.00001 0.00043 0.00009 0.00052 -2.24898 D12 -3.02599 0.00001 0.00002 -0.00008 -0.00006 -3.02605 D13 -0.97506 0.00000 0.00005 -0.00014 -0.00009 -0.97515 D14 1.10704 -0.00001 0.00000 -0.00010 -0.00010 1.10694 D15 1.15380 0.00002 0.00004 -0.00009 -0.00005 1.15375 D16 -3.07846 0.00001 0.00008 -0.00015 -0.00007 -3.07853 D17 -0.99635 -0.00000 0.00002 -0.00011 -0.00009 -0.99644 D18 -0.92096 0.00001 -0.00006 -0.00008 -0.00014 -0.92110 D19 1.12997 -0.00000 -0.00003 -0.00013 -0.00016 1.12980 D20 -3.07111 -0.00001 -0.00008 -0.00009 -0.00018 -3.07129 D21 -1.82038 -0.00005 -0.00032 -0.00012 -0.00043 -1.82082 D22 2.37391 -0.00002 -0.00030 -0.00007 -0.00037 2.37354 D23 0.30564 -0.00001 -0.00034 -0.00007 -0.00040 0.30524 D24 2.99823 0.00001 -0.00001 0.00030 0.00029 2.99852 D25 0.71031 0.00002 0.00007 0.00030 0.00036 0.71067 D26 -1.11285 0.00001 0.00007 0.00038 0.00046 -1.11240 D27 0.49475 0.00000 0.00001 -0.00020 -0.00019 0.49455 D28 -1.68222 -0.00001 0.00008 -0.00029 -0.00020 -1.68242 D29 2.39190 -0.00000 0.00006 -0.00026 -0.00020 2.39170 D30 -1.87815 0.00001 0.00015 0.00004 0.00019 -1.87797 D31 0.24777 0.00001 0.00018 0.00017 0.00035 0.24812 D32 2.52747 -0.00002 0.00014 0.00010 0.00024 2.52771 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001194 0.001800 YES RMS Displacement 0.000337 0.001200 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2087 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3443 -DE/DX = 0.0 ! ! R3 R(2,4) 1.5335 -DE/DX = 0.0 ! ! R4 R(3,12) 0.9727 -DE/DX = 0.0 ! ! R5 R(4,5) 1.417 -DE/DX = 0.0 ! ! R6 R(4,6) 1.5403 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0991 -DE/DX = 0.0 ! ! R8 R(5,14) 0.9813 -DE/DX = 0.0 ! ! R9 R(6,7) 1.4245 -DE/DX = 0.0001 ! ! R10 R(6,15) 1.0963 -DE/DX = 0.0 ! ! R11 R(6,16) 1.0956 -DE/DX = 0.0 ! ! R12 R(7,8) 1.6341 -DE/DX = 0.0 ! ! R13 R(8,9) 1.4731 -DE/DX = 0.0 ! ! R14 R(8,10) 1.5959 -DE/DX = 0.0 ! ! R15 R(8,11) 1.6189 -DE/DX = 0.0 ! ! R16 R(10,17) 0.9887 -DE/DX = 0.0 ! ! R17 R(11,18) 0.9715 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.5129 -DE/DX = 0.0 ! ! A2 A(1,2,4) 120.8608 -DE/DX = 0.0 ! ! A3 A(3,2,4) 117.6094 -DE/DX = 0.0 ! ! A4 A(2,3,12) 111.0838 -DE/DX = 0.0 ! ! A5 A(2,4,5) 108.1235 -DE/DX = 0.0 ! ! A6 A(2,4,6) 111.1069 -DE/DX = 0.0 ! ! A7 A(2,4,13) 109.8523 -DE/DX = 0.0 ! ! A8 A(5,4,6) 111.2404 -DE/DX = 0.0 ! ! A9 A(5,4,13) 108.3748 -DE/DX = 0.0 ! ! A10 A(6,4,13) 108.1048 -DE/DX = 0.0 ! ! A11 A(4,5,14) 105.5492 -DE/DX = 0.0 ! ! A12 A(4,6,7) 109.055 -DE/DX = 0.0 ! ! A13 A(4,6,15) 110.574 -DE/DX = 0.0 ! ! A14 A(4,6,16) 109.8031 -DE/DX = 0.0 ! ! A15 A(7,6,15) 107.0983 -DE/DX = 0.0 ! ! A16 A(7,6,16) 112.1033 -DE/DX = 0.0 ! ! A17 A(15,6,16) 108.1775 -DE/DX = 0.0 ! ! A18 A(6,7,8) 122.1954 -DE/DX = 0.0 ! ! A19 A(7,8,9) 110.5358 -DE/DX = 0.0 ! ! A20 A(7,8,10) 104.0023 -DE/DX = 0.0 ! ! A21 A(7,8,11) 105.4033 -DE/DX = 0.0 ! ! A22 A(9,8,10) 120.8166 -DE/DX = 0.0 ! ! A23 A(9,8,11) 114.6808 -DE/DX = 0.0 ! ! A24 A(10,8,11) 99.7476 -DE/DX = 0.0 ! ! A25 A(8,10,17) 111.8471 -DE/DX = 0.0 ! ! A26 A(8,11,18) 109.0325 -DE/DX = 0.0 ! ! D1 D(1,2,3,12) -175.9344 -DE/DX = 0.0 ! ! D2 D(4,2,3,12) 5.5506 -DE/DX = 0.0 ! ! D3 D(1,2,4,5) 10.5091 -DE/DX = 0.0 ! ! D4 D(1,2,4,6) -111.8313 -DE/DX = 0.0 ! ! D5 D(1,2,4,13) 128.5966 -DE/DX = 0.0 ! ! D6 D(3,2,4,5) -170.9657 -DE/DX = 0.0 ! ! D7 D(3,2,4,6) 66.6939 -DE/DX = 0.0 ! ! D8 D(3,2,4,13) -52.8782 -DE/DX = 0.0 ! ! D9 D(2,4,5,14) -9.8589 -DE/DX = 0.0 ! ! D10 D(6,4,5,14) 112.3996 -DE/DX = 0.0 ! ! D11 D(13,4,5,14) -128.8872 -DE/DX = 0.0 ! ! D12 D(2,4,6,7) -173.3766 -DE/DX = 0.0 ! ! D13 D(2,4,6,15) -55.8671 -DE/DX = 0.0 ! ! D14 D(2,4,6,16) 63.4288 -DE/DX = 0.0 ! ! D15 D(5,4,6,7) 66.1078 -DE/DX = 0.0 ! ! D16 D(5,4,6,15) -176.3826 -DE/DX = 0.0 ! ! D17 D(5,4,6,16) -57.0868 -DE/DX = 0.0 ! ! D18 D(13,4,6,7) -52.7673 -DE/DX = 0.0 ! ! D19 D(13,4,6,15) 64.7423 -DE/DX = 0.0 ! ! D20 D(13,4,6,16) -175.9619 -DE/DX = 0.0 ! ! D21 D(4,6,7,8) -104.3001 -DE/DX = 0.0 ! ! D22 D(15,6,7,8) 136.015 -DE/DX = 0.0 ! ! D23 D(16,6,7,8) 17.512 -DE/DX = 0.0 ! ! D24 D(6,7,8,9) 171.7862 -DE/DX = 0.0 ! ! D25 D(6,7,8,10) 40.6979 -DE/DX = 0.0 ! ! D26 D(6,7,8,11) -63.7618 -DE/DX = 0.0 ! ! D27 D(7,8,10,17) 28.347 -DE/DX = 0.0 ! ! D28 D(9,8,10,17) -96.3839 -DE/DX = 0.0 ! ! D29 D(11,8,10,17) 137.0459 -DE/DX = 0.0 ! ! D30 D(7,8,11,18) -107.6102 -DE/DX = 0.0 ! ! D31 D(9,8,11,18) 14.1962 -DE/DX = 0.0 ! ! D32 D(10,8,11,18) 144.8132 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208720 0.000000 3 O 2.228583 1.344253 0.000000 4 C 2.390418 1.533472 2.463575 0.000000 5 O 2.621575 2.389824 3.625829 1.416996 0.000000 6 C 3.403634 2.534836 3.078915 1.540341 2.441720 7 O 4.626429 3.771918 4.330146 2.415451 2.908742 8 P 5.533413 4.937913 5.715811 3.585435 3.479609 9 O 6.762482 6.102775 6.831829 4.632946 4.468133 10 O 4.830528 4.570740 5.632140 3.385798 2.727022 11 O 6.079080 5.543887 6.185520 4.471005 4.542458 12 H 3.026783 1.921961 0.972711 2.449177 3.796634 13 H 3.141316 2.168919 2.720405 1.099074 2.048833 14 H 1.989563 2.226153 3.566595 1.927788 0.981319 15 H 3.785604 2.755312 2.785051 2.182034 3.384054 16 H 3.357220 2.803535 3.475479 2.171720 2.684645 17 H 4.083163 3.861574 5.011537 2.675780 1.790114 18 H 6.990423 6.384561 6.937466 5.262181 5.391224 6 7 8 9 10 6 C 0.000000 7 O 1.424458 0.000000 8 P 2.679508 1.634091 0.000000 9 O 3.887730 2.555189 1.473070 0.000000 10 O 2.957113 2.545432 1.595921 2.669381 0.000000 11 O 3.192957 2.587713 1.618865 2.604263 2.458157 12 H 2.846746 3.920329 5.443950 6.437099 5.621344 13 H 2.152394 2.590398 3.933887 4.693520 4.001581 14 H 2.999755 3.731651 4.235192 5.325443 3.256844 15 H 1.096267 2.036942 3.456322 4.544493 3.988551 16 H 1.095569 2.098519 2.755925 4.170316 2.698806 17 H 2.692052 2.522084 2.167654 3.176602 0.988659 18 H 3.936388 3.133073 2.142473 2.599615 3.247195 11 12 13 14 15 11 O 0.000000 12 H 5.963226 0.000000 13 H 5.018538 2.408194 0.000000 14 H 5.101212 3.980094 2.706769 0.000000 15 H 3.714607 2.336227 2.523807 3.865517 0.000000 16 H 2.836624 3.488111 3.062407 2.987086 1.775226 17 H 3.246404 5.057760 3.284521 2.365280 3.784970 18 H 0.971469 6.622033 5.690762 6.011049 4.315891 16 17 18 16 H 0.000000 17 H 2.609207 0.000000 18 H 3.706998 4.066347 0.000000 Framework group C1[X(C3H7O7P)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.324324 0.867206 0.687102 2 6 0 2.845284 -0.052111 0.065506 3 8 0 3.492341 -1.222793 -0.068051 4 6 0 1.455442 0.068376 -0.571171 5 8 0 1.052068 1.424641 -0.495596 6 6 0 0.441907 -0.855192 0.130554 7 8 0 -0.788244 -0.826062 -0.587053 8 15 0 -2.091035 0.000329 -0.048474 9 8 0 -3.150076 0.019742 -1.072188 10 8 0 -1.478092 1.359918 0.519665 11 8 0 -2.508661 -0.714465 1.342706 12 1 0 3.000837 -1.830151 -0.647455 13 1 0 1.503929 -0.220147 -1.630590 14 1 0 1.710266 1.862854 0.085550 15 1 0 0.795738 -1.892750 0.121685 16 1 0 0.317885 -0.545291 1.174034 17 1 0 -0.641085 1.608277 0.055784 18 1 0 -3.327117 -1.219657 1.206088 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3011940 0.4770238 0.4506145 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.24632 -19.24590 -19.20289 -19.19569 -19.19085 Alpha occ. eigenvalues -- -19.18734 -19.17891 -19.11057 -10.36695 -10.29920 Alpha occ. eigenvalues -- -10.28917 -6.69139 -4.85600 -4.85501 -4.85290 Alpha occ. eigenvalues -- -1.15264 -1.10626 -1.08525 -1.06032 -1.04661 Alpha occ. eigenvalues -- -1.03211 -0.96244 -0.80741 -0.70474 -0.66221 Alpha occ. eigenvalues -- -0.63703 -0.60916 -0.57385 -0.53649 -0.52945 Alpha occ. eigenvalues -- -0.50748 -0.49497 -0.48027 -0.47243 -0.45546 Alpha occ. eigenvalues -- -0.44768 -0.42574 -0.39717 -0.39339 -0.37801 Alpha occ. eigenvalues -- -0.36442 -0.35790 -0.35157 -0.34804 -0.32866 Alpha occ. eigenvalues -- -0.31125 -0.29609 -0.29026 Alpha virt. eigenvalues -- -0.03944 0.01005 0.03865 0.06545 0.09332 Alpha virt. eigenvalues -- 0.10023 0.10728 0.11818 0.12484 0.14532 Alpha virt. eigenvalues -- 0.16965 0.18028 0.19165 0.19611 0.21227 Alpha virt. eigenvalues -- 0.22860 0.30680 0.32481 0.34297 0.35346 Alpha virt. eigenvalues -- 0.37048 0.41085 0.47820 0.49722 0.51867 Alpha virt. eigenvalues -- 0.53777 0.57097 0.60307 0.60645 0.62946 Alpha virt. eigenvalues -- 0.64368 0.64844 0.70634 0.71161 0.73808 Alpha virt. eigenvalues -- 0.76160 0.78126 0.79431 0.81698 0.82302 Alpha virt. eigenvalues -- 0.83965 0.87122 0.88568 0.89856 0.90549 Alpha virt. eigenvalues -- 0.93785 0.95084 0.96370 0.98443 0.99440 Alpha virt. eigenvalues -- 0.99854 1.00251 1.02661 1.03341 1.05372 Alpha virt. eigenvalues -- 1.07629 1.08431 1.12040 1.14958 1.17304 Alpha virt. eigenvalues -- 1.17902 1.19911 1.22584 1.24859 1.26336 Alpha virt. eigenvalues -- 1.28377 1.31812 1.35533 1.38515 1.40752 Alpha virt. eigenvalues -- 1.43143 1.45256 1.51362 1.55265 1.58584 Alpha virt. eigenvalues -- 1.61919 1.62757 1.65160 1.67213 1.71312 Alpha virt. eigenvalues -- 1.71664 1.72206 1.74420 1.75522 1.77096 Alpha virt. eigenvalues -- 1.77895 1.79067 1.81584 1.82436 1.83395 Alpha virt. eigenvalues -- 1.85250 1.89850 1.90952 1.93333 1.97098 Alpha virt. eigenvalues -- 1.98604 2.00347 2.04084 2.08042 2.10435 Alpha virt. eigenvalues -- 2.15226 2.20741 2.21947 2.24194 2.26150 Alpha virt. eigenvalues -- 2.33801 2.35661 2.37740 2.42667 2.43810 Alpha virt. eigenvalues -- 2.48989 2.50146 2.52176 2.57333 2.61622 Alpha virt. eigenvalues -- 2.67648 2.69113 2.70760 2.78631 2.82479 Alpha virt. eigenvalues -- 2.87364 2.90735 2.95825 3.05942 3.49619 Alpha virt. eigenvalues -- 3.67318 3.77228 3.79606 3.92189 3.92323 Alpha virt. eigenvalues -- 4.02344 4.08072 4.28330 4.31790 4.56053 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.440855 2 C 0.590740 3 O -0.546499 4 C 0.036115 5 O -0.649492 6 C -0.071163 7 O -0.524662 8 P 1.166347 9 O -0.524011 10 O -0.676910 11 O -0.649164 12 H 0.426537 13 H 0.181521 14 H 0.433807 15 H 0.150447 16 H 0.190991 17 H 0.464312 18 H 0.441939 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.440855 2 C 0.590740 3 O -0.119962 4 C 0.217636 5 O -0.215685 6 C 0.270275 7 O -0.524662 8 P 1.166347 9 O -0.524011 10 O -0.212598 11 O -0.207224 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2382.6937 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1533 Y= -3.2780 Z= 0.2050 Tot= 4.5531 1\1\GINC-CHIANINA\FOpt\RB3LYP\6-31G(d)\C3H7O7P1\MILO\16-May-2006\0\\#T B3LYP/6-31G* OPT=GDIIS\\D_3_phosphoglyceric_acid_3497\\0,1\O,2.715424 806,-1.7574569874,1.3465138299\C,2.4223271889,-1.4805812805,0.20702392 84\O,2.8301681353,-2.2366634432,-0.8269110685\C,1.5384761133,-0.266949 926,-0.1051336602\O,1.4025585052,0.4961160883,1.0810930671\C,0.1649201 982,-0.7057315298,-0.6468569914\O,-0.55972256,0.4469698698,-1.06548947 98\P,-1.7869979914,1.0710072235,-0.1853616848\O,-2.2225871483,2.360869 6731,-0.7479028281\O,-1.2724439529,0.9683999581,1.3218440003\O,-2.9281 059209,-0.0770991631,-0.1641740106\H,2.5637490958,-1.8423683347,-1.675 2740578\H,2.0216318241,0.3604977115,-0.8672579842\H,1.7814481047,-0.05 92099939,1.7959650794\H,0.2852297603,-1.3480658647,-1.5270465173\H,-0. 3722584831,-1.274247125,0.1202809519\H,-0.2862525235,1.0104281636,1.37 75893765\H,-3.6652538235,0.1983455437,-0.7338193198\\Version=IA64L-G03 RevC.02\State=1-A\HF=-986.5252327\RMSD=4.092e-09\RMSF=2.228e-05\Dipole =0.7998442,-1.2625698,-0.9874386\PG=C01 [X(C3H7O7P1)]\\@ THEORY: SUPPOSITION WHICH HAS SCIENTIFIC BASIS, BUT NOT EXPERIMENTALLY PROVEN. FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH MONEY TO PAY FOR THE EXPERIMENTS. -- THE WIZARD OF ID Job cpu time: 0 days 1 hours 11 minutes 28.4 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 28 Scr= 1 Normal termination of Gaussian 03 at Tue May 16 22:53:23 2006. Initial command: /usr2/g03/l1.exe /chianina/data/milo/scratch/Gau-13901.inp -scrdir=/chianina/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 17996. 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 16-May-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ----------------------------- D_3_phosphoglyceric_acid_3497 ----------------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 O,0,2.715424806,-1.7574569874,1.3465138299 C,0,2.4223271889,-1.4805812805,0.2070239284 O,0,2.8301681353,-2.2366634432,-0.8269110685 C,0,1.5384761133,-0.266949926,-0.1051336602 O,0,1.4025585052,0.4961160883,1.0810930671 C,0,0.1649201982,-0.7057315298,-0.6468569914 O,0,-0.55972256,0.4469698698,-1.0654894798 P,0,-1.7869979914,1.0710072235,-0.1853616848 O,0,-2.2225871483,2.3608696731,-0.7479028281 O,0,-1.2724439529,0.9683999581,1.3218440003 O,0,-2.9281059209,-0.0770991631,-0.1641740106 H,0,2.5637490958,-1.8423683347,-1.6752740578 H,0,2.0216318241,0.3604977115,-0.8672579842 H,0,1.7814481047,-0.0592099939,1.7959650794 H,0,0.2852297603,-1.3480658647,-1.5270465173 H,0,-0.3722584831,-1.274247125,0.1202809519 H,0,-0.2862525235,1.0104281636,1.3775893765 H,0,-3.6652538235,0.1983455437,-0.7338193198 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208720 0.000000 3 O 2.228583 1.344253 0.000000 4 C 2.390418 1.533472 2.463575 0.000000 5 O 2.621575 2.389824 3.625829 1.416996 0.000000 6 C 3.403634 2.534836 3.078915 1.540341 2.441720 7 O 4.626429 3.771918 4.330146 2.415451 2.908742 8 P 5.533413 4.937913 5.715811 3.585435 3.479609 9 O 6.762482 6.102775 6.831829 4.632946 4.468133 10 O 4.830528 4.570740 5.632140 3.385798 2.727022 11 O 6.079080 5.543887 6.185520 4.471005 4.542458 12 H 3.026783 1.921961 0.972711 2.449177 3.796634 13 H 3.141316 2.168919 2.720405 1.099074 2.048833 14 H 1.989563 2.226153 3.566595 1.927788 0.981319 15 H 3.785604 2.755312 2.785051 2.182034 3.384054 16 H 3.357220 2.803535 3.475479 2.171720 2.684645 17 H 4.083163 3.861574 5.011537 2.675780 1.790114 18 H 6.990423 6.384561 6.937466 5.262181 5.391224 6 7 8 9 10 6 C 0.000000 7 O 1.424458 0.000000 8 P 2.679508 1.634091 0.000000 9 O 3.887730 2.555189 1.473070 0.000000 10 O 2.957113 2.545432 1.595921 2.669381 0.000000 11 O 3.192957 2.587713 1.618865 2.604263 2.458157 12 H 2.846746 3.920329 5.443950 6.437099 5.621344 13 H 2.152394 2.590398 3.933887 4.693520 4.001581 14 H 2.999755 3.731651 4.235192 5.325443 3.256844 15 H 1.096267 2.036942 3.456322 4.544493 3.988551 16 H 1.095569 2.098519 2.755925 4.170316 2.698806 17 H 2.692052 2.522084 2.167654 3.176602 0.988659 18 H 3.936388 3.133073 2.142473 2.599615 3.247195 11 12 13 14 15 11 O 0.000000 12 H 5.963226 0.000000 13 H 5.018538 2.408194 0.000000 14 H 5.101212 3.980094 2.706769 0.000000 15 H 3.714607 2.336227 2.523807 3.865517 0.000000 16 H 2.836624 3.488111 3.062407 2.987086 1.775226 17 H 3.246404 5.057760 3.284521 2.365280 3.784970 18 H 0.971469 6.622033 5.690762 6.011049 4.315891 16 17 18 16 H 0.000000 17 H 2.609207 0.000000 18 H 3.706998 4.066347 0.000000 Framework group C1[X(C3H7O7P)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.324324 0.867206 0.687102 2 6 0 2.845284 -0.052111 0.065506 3 8 0 3.492341 -1.222793 -0.068051 4 6 0 1.455442 0.068376 -0.571171 5 8 0 1.052068 1.424641 -0.495596 6 6 0 0.441907 -0.855192 0.130554 7 8 0 -0.788244 -0.826062 -0.587053 8 15 0 -2.091035 0.000329 -0.048474 9 8 0 -3.150076 0.019742 -1.072188 10 8 0 -1.478092 1.359918 0.519665 11 8 0 -2.508661 -0.714465 1.342706 12 1 0 3.000837 -1.830151 -0.647455 13 1 0 1.503929 -0.220147 -1.630590 14 1 0 1.710266 1.862854 0.085550 15 1 0 0.795738 -1.892750 0.121685 16 1 0 0.317885 -0.545291 1.174034 17 1 0 -0.641085 1.608277 0.055784 18 1 0 -3.327117 -1.219657 1.206088 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3011940 0.4770238 0.4506145 144 basis functions, 225 primitive gaussians, 144 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 811.6348624492 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) SCF Done: E(RPBE+HF-PBE) = -980.625772546 A.U. after 12 cycles Convg = 0.8605D-08 -V/T = 2.0089 S**2 = 0.0000 NROrb= 144 NOA= 48 NOB= 48 NVA= 96 NVB= 96 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 O Isotropic = -53.2233 Anisotropy = 625.7052 XX= -68.6526 YX= 77.2616 ZX= -189.7074 XY= 89.3870 YY= -291.1835 ZY= -219.2621 XZ= -162.9710 YZ= -197.3786 ZZ= 200.1662 Eigenvalues: -368.8812 -154.7023 363.9135 2 C Isotropic = 52.4594 Anisotropy = 83.9377 XX= 19.8130 YX= 60.7353 ZX= -21.0570 XY= 61.8005 YY= 42.1474 ZY= 3.0253 XZ= -21.9693 YZ= -0.5431 ZZ= 95.4178 Eigenvalues: -33.6436 82.6039 108.4179 3 O Isotropic = 161.4833 Anisotropy = 133.4694 XX= 172.5597 YX= -59.4796 ZX= -69.1125 XY= -115.1889 YY= 133.8988 ZY= -106.6797 XZ= -79.5075 YZ= -70.8219 ZZ= 177.9914 Eigenvalues: -8.1703 242.1573 250.4629 4 C Isotropic = 140.9360 Anisotropy = 25.8071 XX= 143.3192 YX= -18.2163 ZX= -7.0564 XY= -3.4596 YY= 149.5439 ZY= -3.9244 XZ= -3.2218 YZ= -12.0160 ZZ= 129.9448 Eigenvalues: 123.0770 141.5902 158.1407 5 O Isotropic = 320.1988 Anisotropy = 68.8509 XX= 332.9119 YX= 17.6216 ZX= 31.8528 XY= 14.1182 YY= 328.2765 ZY= 16.7992 XZ= 25.4090 YZ= 27.0809 ZZ= 299.4079 Eigenvalues: 279.8598 314.6372 366.0994 6 C Isotropic = 145.7990 Anisotropy = 42.6866 XX= 169.7839 YX= 8.2847 ZX= 15.6158 XY= -0.8063 YY= 135.7634 ZY= -11.5696 XZ= 11.8493 YZ= -5.4972 ZZ= 131.8498 Eigenvalues: 121.4072 141.7331 174.2568 7 O Isotropic = 267.8122 Anisotropy = 82.3640 XX= 273.0849 YX= -11.3072 ZX= -38.7593 XY= -14.8896 YY= 269.0630 ZY= 8.4639 XZ= -56.5409 YZ= 22.5185 ZZ= 261.2887 Eigenvalues: 218.9857 261.7294 322.7216 8 P Isotropic = 435.8768 Anisotropy = 234.1703 XX= 459.9428 YX= -11.1852 ZX= 118.2825 XY= -9.6143 YY= 373.8622 ZY= -4.8962 XZ= 129.5524 YZ= -15.9767 ZZ= 473.8255 Eigenvalues: 342.7675 372.8726 591.9904 9 O Isotropic = 200.3049 Anisotropy = 68.7124 XX= 216.0782 YX= -7.6437 ZX= 41.7023 XY= 10.7599 YY= 171.5382 ZY= 3.2328 XZ= 21.0837 YZ= -5.6380 ZZ= 213.2982 Eigenvalues: 171.2225 183.5789 246.1131 10 O Isotropic = 264.5488 Anisotropy = 75.4009 XX= 258.4261 YX= 21.0439 ZX= -4.5017 XY= 22.8417 YY= 300.5544 ZY= 13.6989 XZ= 6.2175 YZ= 28.4649 ZZ= 234.6658 Eigenvalues: 227.3731 251.4573 314.8160 11 O Isotropic = 261.6821 Anisotropy = 101.4151 XX= 231.0362 YX= 4.7775 ZX= -1.3566 XY= 16.2070 YY= 253.4383 ZY= -39.4994 XZ= -18.2338 YZ= -49.4776 ZZ= 300.5720 Eigenvalues: 223.7910 231.9632 329.2922 12 H Isotropic = 26.2406 Anisotropy = 6.8346 XX= 26.1648 YX= 0.2580 ZX= 0.4168 XY= -3.1202 YY= 28.7382 ZY= 2.0773 XZ= 0.2763 YZ= 4.8419 ZZ= 23.8188 Eigenvalues: 21.8128 26.1120 30.7970 13 H Isotropic = 27.8599 Anisotropy = 8.0620 XX= 25.7216 YX= -1.2807 ZX= -3.6347 XY= -1.8441 YY= 26.6368 ZY= 2.1864 XZ= -1.2633 YZ= 2.3163 ZZ= 31.2213 Eigenvalues: 24.4475 25.8976 33.2345 14 H Isotropic = 29.0081 Anisotropy = 20.3004 XX= 32.5005 YX= 5.1565 ZX= 7.6805 XY= 5.9313 YY= 29.6238 ZY= 5.8279 XZ= 8.6806 YZ= 5.9429 ZZ= 24.9000 Eigenvalues: 19.1347 25.3479 42.5417 15 H Isotropic = 28.2728 Anisotropy = 8.3717 XX= 30.7795 YX= -2.5667 ZX= 1.3941 XY= -1.7301 YY= 31.7350 ZY= -1.1716 XZ= 0.8962 YZ= -2.4699 ZZ= 22.3038 Eigenvalues: 21.9003 29.0641 33.8539 16 H Isotropic = 27.9817 Anisotropy = 4.8655 XX= 30.4328 YX= 0.1320 ZX= 2.2298 XY= 0.0433 YY= 23.4275 ZY= -2.0305 XZ= -0.5267 YZ= -0.8088 ZZ= 30.0848 Eigenvalues: 23.1283 29.5915 31.2254 17 H Isotropic = 25.2658 Anisotropy = 26.5878 XX= 38.8197 YX= 5.0775 ZX= -7.9462 XY= 5.3543 YY= 21.2251 ZY= -1.3358 XZ= -9.3975 YZ= -0.6754 ZZ= 15.7525 Eigenvalues: 12.7909 20.0154 42.9910 18 H Isotropic = 29.2872 Anisotropy = 18.6600 XX= 34.9602 YX= 8.5501 ZX= -2.7486 XY= 8.9008 YY= 28.5184 ZY= -2.2716 XZ= -2.4499 YZ= -2.3402 ZZ= 24.3830 Eigenvalues: 22.3227 23.8117 41.7272 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.91953 -19.21252 -19.17162 -19.16358 -19.16173 Alpha occ. eigenvalues -- -19.14623 -19.13439 -19.06203 -10.35880 -10.29003 Alpha occ. eigenvalues -- -10.28145 -6.71274 -4.84575 -4.84486 -4.84391 Alpha occ. eigenvalues -- -1.19477 -1.13345 -1.12158 -1.09819 -1.07026 Alpha occ. eigenvalues -- -1.04912 -0.98147 -0.83539 -0.72507 -0.67834 Alpha occ. eigenvalues -- -0.64395 -0.62772 -0.58669 -0.54601 -0.53886 Alpha occ. eigenvalues -- -0.52383 -0.50582 -0.48704 -0.46972 -0.46359 Alpha occ. eigenvalues -- -0.43953 -0.42031 -0.39534 -0.39115 -0.37297 Alpha occ. eigenvalues -- -0.36450 -0.35292 -0.34954 -0.34464 -0.33330 Alpha occ. eigenvalues -- -0.31045 -0.29000 -0.28414 Alpha virt. eigenvalues -- -0.02803 0.04507 0.07128 0.09644 0.12318 Alpha virt. eigenvalues -- 0.13196 0.14149 0.15165 0.15982 0.17741 Alpha virt. eigenvalues -- 0.19795 0.21369 0.22575 0.23393 0.24828 Alpha virt. eigenvalues -- 0.28079 0.35080 0.42037 0.46283 0.49216 Alpha virt. eigenvalues -- 0.50776 0.56407 0.62520 0.65889 0.69719 Alpha virt. eigenvalues -- 0.70740 0.71192 0.73877 0.75263 0.79061 Alpha virt. eigenvalues -- 0.83445 0.87862 0.88812 0.92647 0.93821 Alpha virt. eigenvalues -- 0.96511 0.98189 1.01428 1.04287 1.05600 Alpha virt. eigenvalues -- 1.07555 1.12310 1.14303 1.27452 1.41267 Alpha virt. eigenvalues -- 1.45653 1.48593 1.49458 1.52081 1.53048 Alpha virt. eigenvalues -- 1.54860 1.56098 1.56579 1.58869 1.59077 Alpha virt. eigenvalues -- 1.60897 1.63154 1.64975 1.66511 1.69696 Alpha virt. eigenvalues -- 1.71035 1.73577 1.76544 1.82761 1.86026 Alpha virt. eigenvalues -- 1.95149 1.99775 2.01908 2.04037 2.07260 Alpha virt. eigenvalues -- 2.09458 2.13372 2.15949 2.18817 2.20065 Alpha virt. eigenvalues -- 2.23013 2.30255 2.30945 2.37269 2.41137 Alpha virt. eigenvalues -- 2.46835 2.56841 2.61199 2.74293 2.77117 Alpha virt. eigenvalues -- 2.77725 2.80172 2.84673 2.94096 3.04697 Alpha virt. eigenvalues -- 3.11954 3.16599 3.19775 3.30108 3.42523 Alpha virt. eigenvalues -- 3.49707 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.469201 2 C 0.680285 3 O -0.451091 4 C -0.066381 5 O -0.485752 6 C -0.022893 7 O -0.576509 8 P 1.198743 9 O -0.495044 10 O -0.537056 11 O -0.512438 12 H 0.293156 13 H 0.219753 14 H 0.291061 15 H 0.158815 16 H 0.189257 17 H 0.288862 18 H 0.296434 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.469201 2 C 0.680285 3 O -0.157934 4 C 0.153372 5 O -0.194691 6 C 0.325179 7 O -0.576509 8 P 1.198743 9 O -0.495044 10 O -0.248194 11 O -0.216004 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2381.8655 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0772 Y= -3.3436 Z= 0.1517 Tot= 4.5467 1\1\GINC-CHIANINA\SP\RPBE1PBE\3-21G**\C3H7O7P1\MILO\16-May-2006\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\D_3_phosphoglyceric_ac id_3497\\0,1\O,0,2.715424806,-1.7574569874,1.3465138299\C,0,2.42232718 89,-1.4805812805,0.2070239284\O,0,2.8301681353,-2.2366634432,-0.826911 0685\C,0,1.5384761133,-0.266949926,-0.1051336602\O,0,1.4025585052,0.49 61160883,1.0810930671\C,0,0.1649201982,-0.7057315298,-0.6468569914\O,0 ,-0.55972256,0.4469698698,-1.0654894798\P,0,-1.7869979914,1.0710072235 ,-0.1853616848\O,0,-2.2225871483,2.3608696731,-0.7479028281\O,0,-1.272 4439529,0.9683999581,1.3218440003\O,0,-2.9281059209,-0.0770991631,-0.1 641740106\H,0,2.5637490958,-1.8423683347,-1.6752740578\H,0,2.021631824 1,0.3604977115,-0.8672579842\H,0,1.7814481047,-0.0592099939,1.79596507 94\H,0,0.2852297603,-1.3480658647,-1.5270465173\H,0,-0.3722584831,-1.2 74247125,0.1202809519\H,0,-0.2862525235,1.0104281636,1.3775893765\H,0, -3.6652538235,0.1983455437,-0.7338193198\\Version=IA64L-G03RevC.02\Sta te=1-A\HF=-980.6257725\RMSD=8.605e-09\Dipole=0.7789984,-1.2440216,-1.0 22427\PG=C01 [X(C3H7O7P1)]\\@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 51.6 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 28 Scr= 1 Normal termination of Gaussian 03 at Tue May 16 22:54:27 2006.