Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-14263.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 14264. 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 17-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ---------------------------- phosphoenolpyruvic_acid_3374 ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.003 -1.6658 -0.0444 O 0.2511 -2.6323 -0.0142 O 2.1921 -1.9677 -0.1285 C 0.5506 -0.3736 0.0062 C 1.4018 0.6725 0.0374 O -0.7004 -0.2585 0.0176 P -1.6877 0.8179 0.0311 O -3.0103 0.2475 0.0337 O -1.5225 1.6351 1.2072 O -1.5319 1.6382 -1.144 H 2.4533 -2.8082 -0.1664 H 1.0759 1.6085 0.0731 H 2.3879 0.5639 0.0278 H -1.4295 1.2593 1.9974 H -1.4335 1.2631 -1.9341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2249 estimate D2E/DX2 ! ! R2 R(1,3) 1.2297 estimate D2E/DX2 ! ! R3 R(1,4) 1.37 estimate D2E/DX2 ! ! R4 R(3,11) 0.881 estimate D2E/DX2 ! ! R5 R(4,5) 1.349 estimate D2E/DX2 ! ! R6 R(4,6) 1.2563 estimate D2E/DX2 ! ! R7 R(5,12) 0.9918 estimate D2E/DX2 ! ! R8 R(5,13) 0.9921 estimate D2E/DX2 ! ! R9 R(6,7) 1.4607 estimate D2E/DX2 ! ! R10 R(7,8) 1.4404 estimate D2E/DX2 ! ! R11 R(7,9) 1.4416 estimate D2E/DX2 ! ! R12 R(7,10) 1.4415 estimate D2E/DX2 ! ! R13 R(9,14) 0.8799 estimate D2E/DX2 ! ! R14 R(10,15) 0.8801 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.6749 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.7248 estimate D2E/DX2 ! ! A3 A(3,1,4) 123.5998 estimate D2E/DX2 ! ! A4 A(1,3,11) 121.5924 estimate D2E/DX2 ! ! A5 A(1,4,5) 121.594 estimate D2E/DX2 ! ! A6 A(1,4,6) 114.5541 estimate D2E/DX2 ! ! A7 A(5,4,6) 123.8517 estimate D2E/DX2 ! ! A8 A(4,5,12) 121.6915 estimate D2E/DX2 ! ! A9 A(4,5,13) 122.8233 estimate D2E/DX2 ! ! A10 A(12,5,13) 115.4851 estimate D2E/DX2 ! ! A11 A(4,6,7) 137.7864 estimate D2E/DX2 ! ! A12 A(6,7,8) 109.1988 estimate D2E/DX2 ! ! A13 A(6,7,9) 110.3535 estimate D2E/DX2 ! ! A14 A(6,7,10) 109.8009 estimate D2E/DX2 ! ! A15 A(8,7,9) 109.1615 estimate D2E/DX2 ! ! A16 A(8,7,10) 109.03 estimate D2E/DX2 ! ! A17 A(9,7,10) 109.2732 estimate D2E/DX2 ! ! A18 A(7,9,14) 120.1743 estimate D2E/DX2 ! ! A19 A(7,10,15) 120.0891 estimate D2E/DX2 ! ! D1 D(2,1,3,11) 0.309 estimate D2E/DX2 ! ! D2 D(4,1,3,11) -179.4521 estimate D2E/DX2 ! ! D3 D(2,1,4,5) 176.7032 estimate D2E/DX2 ! ! D4 D(2,1,4,6) -3.4379 estimate D2E/DX2 ! ! D5 D(3,1,4,5) -3.557 estimate D2E/DX2 ! ! D6 D(3,1,4,6) 176.3019 estimate D2E/DX2 ! ! D7 D(1,4,5,12) 179.9364 estimate D2E/DX2 ! ! D8 D(1,4,5,13) -0.1549 estimate D2E/DX2 ! ! D9 D(6,4,5,12) 0.0909 estimate D2E/DX2 ! ! D10 D(6,4,5,13) 179.9996 estimate D2E/DX2 ! ! D11 D(1,4,6,7) -178.1255 estimate D2E/DX2 ! ! D12 D(5,4,6,7) 1.7298 estimate D2E/DX2 ! ! D13 D(4,6,7,8) 179.7351 estimate D2E/DX2 ! ! D14 D(4,6,7,9) -60.2725 estimate D2E/DX2 ! ! D15 D(4,6,7,10) 60.241 estimate D2E/DX2 ! ! D16 D(6,7,9,14) -47.0095 estimate D2E/DX2 ! ! D17 D(8,7,9,14) 73.0053 estimate D2E/DX2 ! ! D18 D(10,7,9,14) -167.8388 estimate D2E/DX2 ! ! D19 D(6,7,10,15) 45.7798 estimate D2E/DX2 ! ! D20 D(8,7,10,15) -73.8174 estimate D2E/DX2 ! ! D21 D(9,7,10,15) 166.9452 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.224903 0.000000 3 O 1.229705 2.054809 0.000000 4 C 1.370039 2.278561 2.292122 0.000000 5 C 2.373474 3.499782 2.760933 1.349014 0.000000 6 O 2.210409 2.557595 3.362925 1.256336 2.299217 7 P 3.662558 3.957888 4.778900 2.535800 3.092926 8 O 4.446728 4.351123 5.656712 3.614766 4.432524 9 O 4.340575 4.779977 5.344391 3.126503 3.293412 10 O 4.307117 4.763686 5.282228 3.115623 3.306793 11 H 1.850225 2.214450 0.880967 3.094727 3.641766 12 H 3.277219 4.321146 3.751766 2.051618 0.991757 13 H 2.625780 3.844915 2.543967 2.062776 0.992109 14 H 4.317663 4.692068 5.296127 3.248390 3.493164 15 H 4.252758 4.658115 5.181046 3.221832 3.503505 6 7 8 9 10 6 O 0.000000 7 P 1.460678 0.000000 8 O 2.364727 1.440359 0.000000 9 O 2.382586 1.441637 2.348635 0.000000 10 O 2.374485 1.441536 2.346634 2.351221 0.000000 11 H 4.059637 5.507766 6.263247 6.118552 6.050454 12 H 2.577598 2.874769 4.307076 2.835238 2.877992 13 H 3.195942 4.083509 5.407468 4.222521 4.229902 14 H 2.599021 2.031708 2.716392 0.879938 3.165825 15 H 2.581053 2.030968 2.718451 3.164502 0.880137 11 12 13 14 15 11 H 0.000000 12 H 4.632691 0.000000 13 H 3.378320 1.677673 0.000000 14 H 6.025174 3.178349 4.351488 0.000000 15 H 5.899785 3.231910 4.352129 3.931504 0.000000 Framework group C1[X(C3H5O6P)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.153854 -0.286303 -0.007586 2 8 0 -2.204310 -1.509271 -0.054402 3 8 0 -3.257908 0.251335 0.057116 4 6 0 -0.972448 0.407307 -0.021428 5 6 0 -0.944827 1.755970 -0.034993 6 8 0 0.056362 -0.313743 -0.017501 7 15 0 1.505389 -0.131085 0.005684 8 8 0 2.145559 -1.421357 0.002020 9 8 0 1.935451 0.613811 -1.151249 10 8 0 1.888846 0.580485 1.199273 11 1 0 -4.001246 -0.221259 0.071435 12 1 0 -0.090471 2.259532 -0.044085 13 1 0 -1.767352 2.310698 -0.037920 14 1 0 1.640384 0.397291 -1.951465 15 1 0 1.552622 0.348088 1.978751 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7160908 0.7627917 0.6789412 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 722.0016599537 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -909.893194967 A.U. after 16 cycles Convg = 0.2815D-08 -V/T = 2.0032 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.21612 -19.22130 -19.20567 -19.19857 -19.19768 Alpha occ. eigenvalues -- -19.12186 -19.04682 -10.32058 -10.29036 -10.20529 Alpha occ. eigenvalues -- -6.67720 -4.84207 -4.83988 -4.83595 -1.21038 Alpha occ. eigenvalues -- -1.17709 -1.14114 -1.12007 -1.01003 -0.93627 Alpha occ. eigenvalues -- -0.84767 -0.74906 -0.73175 -0.71005 -0.62578 Alpha occ. eigenvalues -- -0.61794 -0.55510 -0.53477 -0.49068 -0.48453 Alpha occ. eigenvalues -- -0.47484 -0.46787 -0.45275 -0.44009 -0.40901 Alpha occ. eigenvalues -- -0.40449 -0.37609 -0.32925 -0.31910 -0.28438 Alpha occ. eigenvalues -- -0.26711 -0.25337 -0.24697 Alpha virt. eigenvalues -- -0.06899 0.04529 0.08233 0.08783 0.10161 Alpha virt. eigenvalues -- 0.13541 0.14258 0.19027 0.19568 0.22735 Alpha virt. eigenvalues -- 0.24217 0.27231 0.28656 0.31637 0.34599 Alpha virt. eigenvalues -- 0.36527 0.39006 0.39835 0.42387 0.46570 Alpha virt. eigenvalues -- 0.49686 0.55282 0.56644 0.59289 0.61147 Alpha virt. eigenvalues -- 0.62402 0.63866 0.65841 0.70598 0.72688 Alpha virt. eigenvalues -- 0.77118 0.77404 0.80375 0.82655 0.84685 Alpha virt. eigenvalues -- 0.87072 0.87891 0.90779 0.91753 0.95191 Alpha virt. eigenvalues -- 0.95440 0.95683 0.99143 0.99474 1.01859 Alpha virt. eigenvalues -- 1.03542 1.07046 1.08077 1.08221 1.09621 Alpha virt. eigenvalues -- 1.12271 1.17129 1.19575 1.22501 1.23455 Alpha virt. eigenvalues -- 1.24678 1.25818 1.27253 1.29581 1.31573 Alpha virt. eigenvalues -- 1.36594 1.38652 1.40915 1.45026 1.45476 Alpha virt. eigenvalues -- 1.55846 1.57768 1.60794 1.65692 1.67709 Alpha virt. eigenvalues -- 1.69031 1.70503 1.71523 1.73748 1.76540 Alpha virt. eigenvalues -- 1.80961 1.82326 1.87204 1.89132 1.90509 Alpha virt. eigenvalues -- 1.91885 1.92023 1.99393 2.01761 2.04452 Alpha virt. eigenvalues -- 2.06862 2.07787 2.13976 2.18730 2.21992 Alpha virt. eigenvalues -- 2.23923 2.26988 2.35839 2.39698 2.43892 Alpha virt. eigenvalues -- 2.44968 2.49740 2.50881 2.59996 2.64970 Alpha virt. eigenvalues -- 2.67026 2.73349 2.78121 2.81388 2.82622 Alpha virt. eigenvalues -- 2.90514 2.94302 2.98626 3.17367 3.31496 Alpha virt. eigenvalues -- 3.42468 3.45598 3.64035 3.82042 3.91733 Alpha virt. eigenvalues -- 4.00263 4.10580 4.22084 4.25070 4.49363 Alpha virt. eigenvalues -- 4.80044 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.472435 2 O -0.484772 3 O -0.497869 4 C 0.310006 5 C -0.390425 6 O -0.356144 7 P 0.811686 8 O -0.528975 9 O -0.515812 10 O -0.515010 11 H 0.423030 12 H 0.185234 13 H 0.185936 14 H 0.450600 15 H 0.450079 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.472435 2 O -0.484772 3 O -0.074839 4 C 0.310006 5 C -0.019255 6 O -0.356144 7 P 0.811686 8 O -0.528975 9 O -0.065211 10 O -0.064931 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1630.7032 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9105 Y= 5.5096 Z= 0.0688 Tot= 6.7566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.183491203 RMS 0.063211850 Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.02485 0.02763 0.02763 0.02821 0.02918 Eigenvalues --- 0.03592 0.03944 0.05256 0.05508 0.05509 Eigenvalues --- 0.13093 0.15233 0.15483 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22566 0.22625 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.49103 0.49167 0.50969 0.55232 0.76642 Eigenvalues --- 0.76917 0.76984 0.80939 0.91209 0.91325 Eigenvalues --- 0.93243 0.99773 0.99820 1.003761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quadratic step=8.748D-01 exceeds max=3.000D-01 adjusted using Lamda=-7.948D-01. Angle between NR and scaled steps= 28.39 degrees. Angle between quadratic step and forces= 10.42 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07084499 RMS(Int)= 0.00075062 Iteration 2 RMS(Cart)= 0.00134832 RMS(Int)= 0.00013367 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00013367 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31473 0.03015 0.00000 0.01745 0.01745 2.33218 R2 2.32381 0.14347 0.00000 0.08405 0.08405 2.40786 R3 2.58900 0.09935 0.00000 0.07616 0.07616 2.66516 R4 1.66479 0.11226 0.00000 0.07191 0.07191 1.73669 R5 2.54927 0.00231 0.00000 0.00171 0.00171 2.55098 R6 2.37413 0.12849 0.00000 0.08010 0.08010 2.45423 R7 1.87415 0.08600 0.00000 0.06685 0.06685 1.94100 R8 1.87481 0.08341 0.00000 0.06487 0.06487 1.93968 R9 2.76028 0.17081 0.00000 0.10001 0.10001 2.86029 R10 2.72188 0.06580 0.00000 0.03659 0.03659 2.75847 R11 2.72430 0.18287 0.00000 0.10202 0.10202 2.82632 R12 2.72411 0.18349 0.00000 0.10234 0.10234 2.82645 R13 1.66284 0.11522 0.00000 0.07364 0.07364 1.73648 R14 1.66322 0.11476 0.00000 0.07338 0.07338 1.73659 A1 1.98400 0.06675 0.00000 0.06389 0.06389 2.04789 A2 2.14195 -0.01545 0.00000 -0.01479 -0.01479 2.12716 A3 2.15722 -0.05130 0.00000 -0.04910 -0.04910 2.10813 A4 2.12219 -0.03689 0.00000 -0.03864 -0.03864 2.08355 A5 2.12222 -0.00443 0.00000 -0.00424 -0.00424 2.11797 A6 1.99935 -0.00007 0.00000 -0.00007 -0.00007 1.99928 A7 2.16162 0.00451 0.00000 0.00431 0.00431 2.16593 A8 2.12392 0.00104 0.00000 0.00109 0.00109 2.12501 A9 2.14367 -0.00742 0.00000 -0.00777 -0.00777 2.13590 A10 2.01560 0.00638 0.00000 0.00668 0.00668 2.02228 A11 2.40483 -0.00006 0.00000 -0.00006 -0.00006 2.40476 A12 1.90588 0.00061 0.00000 0.00195 0.00197 1.90784 A13 1.92603 -0.00913 0.00000 -0.01068 -0.01114 1.91489 A14 1.91639 -0.00710 0.00000 -0.00865 -0.00914 1.90725 A15 1.90523 0.02399 0.00000 0.02526 0.02543 1.93066 A16 1.90293 0.02472 0.00000 0.02609 0.02624 1.92918 A17 1.90718 -0.03240 0.00000 -0.03321 -0.03349 1.87369 A18 2.09744 0.00376 0.00000 0.00394 0.00394 2.10137 A19 2.09595 0.00398 0.00000 0.00417 0.00417 2.10012 D1 0.00539 -0.00013 0.00000 -0.00014 -0.00013 0.00526 D2 -3.13203 -0.00056 0.00000 -0.00069 -0.00069 -3.13272 D3 3.08405 -0.00013 0.00000 -0.00014 -0.00014 3.08391 D4 -0.06000 0.00023 0.00000 0.00028 0.00028 -0.05972 D5 -0.06208 0.00052 0.00000 0.00063 0.00062 -0.06146 D6 3.07705 0.00087 0.00000 0.00105 0.00105 3.07810 D7 3.14048 0.00044 0.00000 0.00054 0.00054 3.14102 D8 -0.00270 0.00038 0.00000 0.00046 0.00046 -0.00225 D9 0.00159 0.00006 0.00000 0.00008 0.00008 0.00167 D10 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D11 -3.10888 -0.00039 0.00000 -0.00048 -0.00048 -3.10935 D12 0.03019 -0.00005 0.00000 -0.00005 -0.00005 0.03014 D13 3.13697 0.00061 0.00000 0.00063 0.00063 3.13760 D14 -1.05195 0.02492 0.00000 0.02639 0.02630 -1.02565 D15 1.05140 -0.02570 0.00000 -0.02722 -0.02713 1.02427 D16 -0.82047 -0.01717 0.00000 -0.01916 -0.01889 -0.83936 D17 1.27418 -0.00695 0.00000 -0.00745 -0.00738 1.26681 D18 -2.92934 0.01811 0.00000 0.01954 0.01919 -2.91015 D19 0.79901 0.01786 0.00000 0.01984 0.01961 0.81862 D20 -1.28836 0.00629 0.00000 0.00675 0.00666 -1.28170 D21 2.91374 -0.01834 0.00000 -0.01975 -0.01943 2.89432 Item Value Threshold Converged? Maximum Force 0.183491 0.002500 NO RMS Force 0.063212 0.001667 NO Maximum Displacement 0.198056 0.010000 NO RMS Displacement 0.070295 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.234139 0.000000 3 O 1.274184 2.142625 0.000000 4 C 1.410342 2.313128 2.334997 0.000000 5 C 2.406744 3.532950 2.766334 1.349921 0.000000 6 O 2.279866 2.605960 3.456263 1.298721 2.339807 7 P 3.784477 4.059839 4.917745 2.624753 3.178255 8 O 4.578888 4.466253 5.820835 3.716770 4.530336 9 O 4.472279 4.905112 5.476000 3.217123 3.367185 10 O 4.440588 4.891248 5.414818 3.207878 3.381591 11 H 1.901859 2.310725 0.919019 3.168144 3.685237 12 H 3.347234 4.387175 3.793156 2.082473 1.027133 13 H 2.654900 3.882184 2.511004 2.088024 1.026434 14 H 4.454999 4.824767 5.434093 3.349174 3.573873 15 H 4.392108 4.794344 5.319123 3.324595 3.585420 6 7 8 9 10 6 O 0.000000 7 P 1.513599 0.000000 8 O 2.425507 1.459719 0.000000 9 O 2.460732 1.495623 2.430078 0.000000 10 O 2.454156 1.495691 2.428885 2.410078 0.000000 11 H 4.179459 5.677433 6.456107 6.286211 6.219039 12 H 2.626348 2.945635 4.396040 2.879571 2.923948 13 H 3.267591 4.203167 5.538894 4.326636 4.334846 14 H 2.693833 2.114756 2.823188 0.918906 3.265163 15 H 2.677810 2.114165 2.826487 3.263568 0.918966 11 12 13 14 15 11 H 0.000000 12 H 4.712108 0.000000 13 H 3.382458 1.740270 0.000000 14 H 6.196965 3.235984 4.457484 0.000000 15 H 6.071495 3.291847 4.458951 4.071107 0.000000 Framework group C1[X(C3H5O6P)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.222689 -0.316000 -0.007439 2 8 0 -2.251368 -1.548957 -0.053188 3 8 0 -3.339848 0.293194 0.058765 4 6 0 -1.008799 0.401849 -0.022562 5 6 0 -0.991167 1.751560 -0.038550 6 8 0 0.057027 -0.340218 -0.017277 7 15 0 1.557950 -0.146151 0.006191 8 8 0 2.213432 -1.450420 0.003975 9 8 0 1.981331 0.658098 -1.181589 10 8 0 1.936559 0.629203 1.227900 11 1 0 -4.118870 -0.194119 0.074489 12 1 0 -0.110803 2.280569 -0.049116 13 1 0 -1.850767 2.312488 -0.042377 14 1 0 1.678047 0.441861 -2.021618 15 1 0 1.592008 0.399806 2.048363 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5929144 0.7220367 0.6438169 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 702.5273583422 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -909.998088445 A.U. after 14 cycles Convg = 0.4716D-08 -V/T = 2.0050 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.100579642 RMS 0.034471502 Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D+00 RLast= 3.01D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.02485 0.02763 0.02763 0.02823 0.02943 Eigenvalues --- 0.03592 0.03944 0.05256 0.05508 0.05509 Eigenvalues --- 0.13570 0.15066 0.15336 0.15821 0.16000 Eigenvalues --- 0.16000 0.16000 0.16076 0.22356 0.22493 Eigenvalues --- 0.24699 0.25000 0.25000 0.25000 0.25922 Eigenvalues --- 0.49134 0.49885 0.51855 0.55237 0.76144 Eigenvalues --- 0.76948 0.77322 0.79251 0.84379 0.91410 Eigenvalues --- 0.95452 0.96855 0.99797 1.012141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.20167 -1.20167 Cosine: 0.996 > 0.970 Length: 1.004 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.662 Iteration 1 RMS(Cart)= 0.07831590 RMS(Int)= 0.00506019 Iteration 2 RMS(Cart)= 0.00859962 RMS(Int)= 0.00193553 Iteration 3 RMS(Cart)= 0.00004758 RMS(Int)= 0.00193527 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00193527 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.33218 -0.00483 0.01388 -0.03235 -0.01847 2.31372 R2 2.40786 0.07076 0.06683 -0.00768 0.05914 2.46700 R3 2.66516 0.05710 0.06055 0.01216 0.07271 2.73787 R4 1.73669 0.05546 0.05717 -0.00731 0.04986 1.78655 R5 2.55098 -0.00375 0.00136 -0.01313 -0.01176 2.53922 R6 2.45423 0.06672 0.06368 -0.00198 0.06170 2.51593 R7 1.94100 0.04829 0.05315 0.00745 0.06061 2.00161 R8 1.93968 0.04650 0.05157 0.00626 0.05783 1.99751 R9 2.86029 0.09565 0.07951 0.00904 0.08856 2.94884 R10 2.75847 0.02790 0.02909 -0.00973 0.01935 2.77782 R11 2.82632 0.10043 0.08111 0.00620 0.08731 2.91363 R12 2.82645 0.10058 0.08137 0.00594 0.08731 2.91375 R13 1.73648 0.05449 0.05855 -0.01207 0.04648 1.78296 R14 1.73659 0.05433 0.05834 -0.01193 0.04641 1.78301 A1 2.04789 0.03824 0.05080 0.01388 0.06466 2.11255 A2 2.12716 -0.00158 -0.01176 0.03915 0.02738 2.15455 A3 2.10813 -0.03666 -0.03904 -0.05301 -0.09206 2.01607 A4 2.08355 -0.03489 -0.03072 -0.13633 -0.16706 1.91649 A5 2.11797 0.00210 -0.00337 0.02613 0.02275 2.14073 A6 1.99928 -0.00596 -0.00006 -0.03452 -0.03458 1.96469 A7 2.16593 0.00386 0.00343 0.00840 0.01182 2.17775 A8 2.12501 0.00098 0.00087 0.00381 0.00467 2.12968 A9 2.13590 -0.00627 -0.00618 -0.02057 -0.02675 2.10915 A10 2.02228 0.00529 0.00531 0.01676 0.02208 2.04436 A11 2.40476 -0.01014 -0.00005 -0.05886 -0.05891 2.34585 A12 1.90784 0.00142 0.00156 0.02765 0.02942 1.93726 A13 1.91489 -0.00779 -0.00886 -0.03671 -0.05193 1.86296 A14 1.90725 -0.00641 -0.00726 -0.03469 -0.04853 1.85872 A15 1.93066 0.01996 0.02022 0.06511 0.08715 2.01781 A16 1.92918 0.02043 0.02087 0.06612 0.08869 2.01786 A17 1.87369 -0.02837 -0.02663 -0.09088 -0.12171 1.75197 A18 2.10137 -0.00453 0.00313 -0.05968 -0.05655 2.04483 A19 2.10012 -0.00433 0.00332 -0.05900 -0.05568 2.04445 D1 0.00526 -0.00012 -0.00010 -0.00104 -0.00108 0.00418 D2 -3.13272 -0.00055 -0.00055 -0.01002 -0.01063 3.13983 D3 3.08391 -0.00010 -0.00011 -0.00082 -0.00087 3.08304 D4 -0.05972 0.00023 0.00023 0.00628 0.00650 -0.05322 D5 -0.06146 0.00043 0.00050 0.00851 0.00901 -0.05245 D6 3.07810 0.00076 0.00083 0.01560 0.01637 3.09447 D7 3.14102 0.00039 0.00043 0.00812 0.00861 -3.13356 D8 -0.00225 0.00035 0.00036 0.00765 0.00807 0.00583 D9 0.00167 0.00004 0.00006 0.00037 0.00038 0.00204 D10 3.14158 -0.00000 -0.00000 -0.00010 -0.00016 3.14143 D11 -3.10935 -0.00036 -0.00038 -0.00675 -0.00707 -3.11643 D12 0.03014 -0.00003 -0.00004 0.00059 0.00049 0.03063 D13 3.13760 0.00040 0.00050 0.00012 0.00065 3.13825 D14 -1.02565 0.02104 0.02091 0.07495 0.09370 -0.93195 D15 1.02427 -0.02158 -0.02157 -0.07666 -0.09610 0.92818 D16 -0.83936 -0.01423 -0.01502 -0.06909 -0.07987 -0.91923 D17 1.26681 -0.00476 -0.00586 -0.01686 -0.02191 1.24489 D18 -2.91015 0.01418 0.01526 0.04532 0.05553 -2.85462 D19 0.81862 0.01470 0.01559 0.06882 0.08040 0.89902 D20 -1.28170 0.00428 0.00530 0.01548 0.01984 -1.26185 D21 2.89432 -0.01437 -0.01545 -0.04611 -0.05662 2.83770 Item Value Threshold Converged? Maximum Force 0.100580 0.002500 NO RMS Force 0.034472 0.001667 NO Maximum Displacement 0.203559 0.010000 NO RMS Displacement 0.080256 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.224365 0.000000 3 O 1.305481 2.202666 0.000000 4 C 1.448819 2.356593 2.330800 0.000000 5 C 2.450602 3.570151 2.737189 1.343696 0.000000 6 O 2.313486 2.643458 3.486277 1.331371 2.370403 7 P 3.858888 4.159270 4.968398 2.667424 3.189919 8 O 4.714354 4.648082 5.954451 3.809419 4.574788 9 O 4.475423 4.969934 5.408647 3.167191 3.234891 10 O 4.451696 4.963393 5.361795 3.160617 3.251360 11 H 1.853237 2.262801 0.945403 3.144630 3.677571 12 H 3.421348 4.455431 3.796287 2.106360 1.059205 13 H 2.685633 3.904710 2.437694 2.092683 1.057037 14 H 4.436536 4.862037 5.353968 3.289841 3.452051 15 H 4.384955 4.842643 5.260422 3.268000 3.465617 6 7 8 9 10 6 O 0.000000 7 P 1.560461 0.000000 8 O 2.497929 1.469961 0.000000 9 O 2.489622 1.541826 2.549009 0.000000 10 O 2.485748 1.541891 2.549109 2.368836 0.000000 11 H 4.164239 5.699802 6.553003 6.213677 6.166049 12 H 2.671866 2.935119 4.402162 2.697806 2.746437 13 H 3.316716 4.245219 5.615642 4.216617 4.226005 14 H 2.698551 2.143714 2.924132 0.943503 3.242100 15 H 2.685888 2.143564 2.930122 3.240073 0.943527 11 12 13 14 15 11 H 0.000000 12 H 4.736507 0.000000 13 H 3.356309 1.805675 0.000000 14 H 6.104378 3.090188 4.352706 0.000000 15 H 6.009494 3.150992 4.354686 4.058736 0.000000 Framework group C1[X(C3H5O6P)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.257935 -0.351725 -0.002312 2 8 0 -2.326697 -1.573489 -0.042741 3 8 0 -3.336552 0.381838 0.050134 4 6 0 -1.006703 0.378548 -0.016366 5 6 0 -0.950892 1.720916 -0.037599 6 8 0 0.054348 -0.425631 -0.012442 7 15 0 1.597834 -0.196816 0.005753 8 8 0 2.320125 -1.477082 0.006463 9 8 0 1.920317 0.749713 -1.167839 10 8 0 1.888533 0.733216 1.200727 11 1 0 -4.101715 -0.173408 0.053943 12 1 0 -0.030339 2.244554 -0.054940 13 1 0 -1.835093 2.300149 -0.039612 14 1 0 1.599387 0.503671 -2.020285 15 1 0 1.532835 0.482321 2.037849 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5108431 0.7132432 0.6291331 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 692.7221579859 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -910.056527214 A.U. after 14 cycles Convg = 0.7772D-08 -V/T = 2.0060 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.053672704 RMS 0.017101475 Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.02485 0.02763 0.02763 0.02820 0.02955 Eigenvalues --- 0.03592 0.03944 0.05256 0.05476 0.05508 Eigenvalues --- 0.14321 0.14690 0.15363 0.15827 0.16000 Eigenvalues --- 0.16000 0.16007 0.16850 0.21580 0.22103 Eigenvalues --- 0.24100 0.25000 0.25000 0.25081 0.26511 Eigenvalues --- 0.49125 0.49599 0.50232 0.55202 0.64391 Eigenvalues --- 0.76808 0.76952 0.79314 0.83982 0.91419 Eigenvalues --- 0.95426 0.96274 0.99797 1.022441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.631 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.77874 -0.77874 Cosine: 0.631 > 0.500 Length: 1.577 GDIIS step was calculated using 2 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.05187816 RMS(Int)= 0.00334157 Iteration 2 RMS(Cart)= 0.00329664 RMS(Int)= 0.00163024 Iteration 3 RMS(Cart)= 0.00001019 RMS(Int)= 0.00163020 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00163020 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.31372 -0.00832 -0.01438 -0.01440 -0.02878 2.28493 R2 2.46700 0.04128 0.04606 0.02775 0.07381 2.54081 R3 2.73787 0.02981 0.05662 0.02433 0.08095 2.81882 R4 1.78655 0.02840 0.03883 0.01555 0.05438 1.84093 R5 2.53922 -0.00162 -0.00916 -0.00157 -0.01073 2.52849 R6 2.51593 0.03568 0.04805 0.02191 0.06996 2.58588 R7 2.00161 0.01866 0.04720 -0.00294 0.04426 2.04587 R8 1.99751 0.01898 0.04503 0.00072 0.04576 2.04327 R9 2.94884 0.04949 0.06896 0.02641 0.09537 3.04421 R10 2.77782 0.00293 0.01507 -0.01386 0.00121 2.77903 R11 2.91363 0.05367 0.06799 0.02900 0.09699 3.01062 R12 2.91375 0.05352 0.06799 0.02860 0.09659 3.01034 R13 1.78296 0.02583 0.03620 0.01011 0.04630 1.82927 R14 1.78301 0.02572 0.03614 0.00999 0.04614 1.82915 A1 2.11255 0.01255 0.05036 -0.02698 0.02332 2.13588 A2 2.15455 -0.00086 0.02133 0.00390 0.02517 2.17972 A3 2.01607 -0.01168 -0.07169 0.02321 -0.04853 1.96753 A4 1.91649 -0.01020 -0.13009 0.04010 -0.09000 1.82649 A5 2.14073 0.00012 0.01772 -0.00221 0.01550 2.15623 A6 1.96469 -0.00390 -0.02693 -0.01383 -0.04077 1.92393 A7 2.17775 0.00378 0.00920 0.01605 0.02524 2.20300 A8 2.12968 0.00064 0.00364 0.00283 0.00647 2.13614 A9 2.10915 -0.00317 -0.02083 -0.00717 -0.02800 2.08115 A10 2.04436 0.00253 0.01719 0.00434 0.02153 2.06589 A11 2.34585 -0.00779 -0.04588 -0.03185 -0.07773 2.26813 A12 1.93726 -0.00243 0.02291 -0.03598 -0.01283 1.92443 A13 1.86296 -0.00159 -0.04044 0.02960 -0.01596 1.84700 A14 1.85872 -0.00103 -0.03779 0.03004 -0.01307 1.84565 A15 2.01781 0.00612 0.06787 -0.02549 0.04386 2.06167 A16 2.01786 0.00634 0.06907 -0.02498 0.04548 2.06335 A17 1.75197 -0.00856 -0.09478 0.04038 -0.05783 1.69415 A18 2.04483 -0.00378 -0.04403 -0.02832 -0.07235 1.97248 A19 2.04445 -0.00363 -0.04336 -0.02753 -0.07088 1.97356 D1 0.00418 -0.00030 -0.00084 -0.01584 -0.01662 -0.01244 D2 3.13983 -0.00014 -0.00828 0.00850 0.00016 3.13999 D3 3.08304 0.00028 -0.00068 0.01925 0.01866 3.10170 D4 -0.05322 0.00036 0.00506 0.01673 0.02177 -0.03145 D5 -0.05245 0.00006 0.00701 -0.00563 0.00141 -0.05104 D6 3.09447 0.00014 0.01275 -0.00815 0.00452 3.09899 D7 -3.13356 0.00007 0.00670 -0.00624 0.00054 -3.13302 D8 0.00583 0.00013 0.00629 -0.00107 0.00529 0.01112 D9 0.00204 -0.00004 0.00029 -0.00351 -0.00329 -0.00124 D10 3.14143 0.00002 -0.00012 0.00166 0.00147 -3.14029 D11 -3.11643 -0.00027 -0.00551 -0.00595 -0.01140 -3.12782 D12 0.03063 -0.00018 0.00038 -0.00846 -0.00814 0.02249 D13 3.13825 0.00011 0.00051 -0.00270 -0.00220 3.13606 D14 -0.93195 0.00509 0.07297 -0.03780 0.03322 -0.89873 D15 0.92818 -0.00553 -0.07483 0.03121 -0.04167 0.88651 D16 -0.91923 -0.00353 -0.06220 -0.00791 -0.06631 -0.98555 D17 1.24489 -0.00374 -0.01706 -0.04920 -0.06567 1.17922 D18 -2.85462 0.00145 0.04324 -0.06569 -0.02682 -2.88144 D19 0.89902 0.00380 0.06261 0.00767 0.06673 0.96575 D20 -1.26185 0.00346 0.01545 0.04806 0.06279 -1.19907 D21 2.83770 -0.00158 -0.04409 0.06489 0.02508 2.86277 Item Value Threshold Converged? Maximum Force 0.053673 0.002500 NO RMS Force 0.017101 0.001667 NO Maximum Displacement 0.116399 0.010000 NO RMS Displacement 0.051469 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.209134 0.000000 3 O 1.344537 2.238500 0.000000 4 C 1.491656 2.397982 2.362791 0.000000 5 C 2.494191 3.602680 2.754021 1.338017 0.000000 6 O 2.347199 2.672751 3.541243 1.368390 2.413847 7 P 3.931833 4.256077 5.040962 2.701624 3.197438 8 O 4.805557 4.780366 6.058347 3.858961 4.590834 9 O 4.515035 5.049804 5.418637 3.161994 3.179270 10 O 4.501153 5.049005 5.380249 3.155316 3.184992 11 H 1.849153 2.239813 0.974180 3.173608 3.715467 12 H 3.489149 4.515081 3.836313 2.124710 1.082625 13 H 2.707096 3.912713 2.407336 2.091125 1.081250 14 H 4.469139 4.918486 5.376473 3.296298 3.445904 15 H 4.432983 4.907827 5.295726 3.272775 3.440247 6 7 8 9 10 6 O 0.000000 7 P 1.610929 0.000000 8 O 2.529548 1.470601 0.000000 9 O 2.555973 1.593150 2.628621 0.000000 10 O 2.554551 1.593005 2.629814 2.387532 0.000000 11 H 4.194177 5.765292 6.644949 6.230449 6.195667 12 H 2.733197 2.925986 4.395400 2.616215 2.641571 13 H 3.368437 4.276478 5.655273 4.178470 4.177410 14 H 2.735477 2.163571 2.948774 0.968006 3.273197 15 H 2.726266 2.164105 2.958216 3.271360 0.967943 11 12 13 14 15 11 H 0.000000 12 H 4.797833 0.000000 13 H 3.365195 1.858361 0.000000 14 H 6.122810 3.085616 4.364434 0.000000 15 H 6.048504 3.109182 4.346969 4.092474 0.000000 Framework group C1[X(C3H5O6P)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.295193 -0.371086 -0.006848 2 8 0 -2.401498 -1.575325 -0.029509 3 8 0 -3.362556 0.445139 0.041049 4 6 0 -1.001532 0.371505 -0.013033 5 6 0 -0.915522 1.706622 -0.031878 6 8 0 0.048102 -0.506408 -0.007666 7 15 0 1.633824 -0.222885 0.006150 8 8 0 2.377919 -1.491311 0.015300 9 8 0 1.903200 0.797234 -1.187551 10 8 0 1.879215 0.803040 1.199854 11 1 0 -4.130961 -0.153672 0.038486 12 1 0 0.034029 2.226512 -0.043897 13 1 0 -1.823059 2.294393 -0.032943 14 1 0 1.593260 0.468398 -2.043611 15 1 0 1.537787 0.486448 2.048447 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4355070 0.6966314 0.6127369 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 682.0701107347 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -910.076601025 A.U. after 13 cycles Convg = 0.7044D-08 -V/T = 2.0068 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012650462 RMS 0.003762204 Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.15D+00 RLast= 3.45D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.02484 0.02763 0.02763 0.02820 0.02958 Eigenvalues --- 0.03592 0.03944 0.05232 0.05258 0.05508 Eigenvalues --- 0.14117 0.14330 0.15041 0.16000 0.16000 Eigenvalues --- 0.16007 0.16114 0.17546 0.21217 0.21965 Eigenvalues --- 0.23398 0.25000 0.25000 0.25171 0.26490 Eigenvalues --- 0.47693 0.49145 0.50440 0.55113 0.59029 Eigenvalues --- 0.76784 0.76952 0.79638 0.83892 0.91432 Eigenvalues --- 0.95400 0.95903 0.99797 1.023051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.779 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.22617 -0.22617 Cosine: 0.978 > 0.970 Length: 1.023 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.02508244 RMS(Int)= 0.00068479 Iteration 2 RMS(Cart)= 0.00068576 RMS(Int)= 0.00007492 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00007492 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28493 0.00238 -0.00651 0.00443 -0.00208 2.28285 R2 2.54081 0.01012 0.01669 0.00558 0.02227 2.56308 R3 2.81882 0.00302 0.01831 -0.00326 0.01505 2.83387 R4 1.84093 0.00121 0.01230 -0.00463 0.00767 1.84860 R5 2.52849 -0.00048 -0.00243 -0.00078 -0.00321 2.52527 R6 2.58588 0.00829 0.01582 0.00483 0.02066 2.60654 R7 2.04587 0.00001 0.01001 -0.00653 0.00348 2.04935 R8 2.04327 0.00056 0.01035 -0.00535 0.00499 2.04826 R9 3.04421 0.01262 0.02157 0.00783 0.02940 3.07361 R10 2.77903 -0.00166 0.00027 -0.00219 -0.00192 2.77711 R11 3.01062 0.01265 0.02194 0.00649 0.02843 3.03905 R12 3.01034 0.01255 0.02185 0.00640 0.02825 3.03859 R13 1.82927 0.00243 0.01047 -0.00207 0.00841 1.83767 R14 1.82915 0.00243 0.01044 -0.00205 0.00839 1.83753 A1 2.13588 0.00457 0.00528 0.01332 0.01841 2.15429 A2 2.17972 -0.00203 0.00569 -0.00825 -0.00274 2.17698 A3 1.96753 -0.00253 -0.01098 -0.00469 -0.01584 1.95169 A4 1.82649 0.00310 -0.02035 0.03289 0.01254 1.83903 A5 2.15623 -0.00133 0.00351 -0.00594 -0.00243 2.15380 A6 1.92393 -0.00092 -0.00922 -0.00223 -0.01145 1.91248 A7 2.20300 0.00225 0.00571 0.00817 0.01388 2.21688 A8 2.13614 0.00050 0.00146 0.00313 0.00459 2.14073 A9 2.08115 -0.00059 -0.00633 -0.00105 -0.00738 2.07377 A10 2.06589 0.00009 0.00487 -0.00208 0.00279 2.06868 A11 2.26813 -0.00301 -0.01758 -0.00992 -0.02750 2.24063 A12 1.92443 -0.00077 -0.00290 -0.00355 -0.00643 1.91800 A13 1.84700 0.00033 -0.00361 0.00422 0.00047 1.84747 A14 1.84565 0.00040 -0.00296 0.00411 0.00099 1.84664 A15 2.06167 -0.00001 0.00992 -0.00551 0.00447 2.06614 A16 2.06335 -0.00002 0.01029 -0.00588 0.00446 2.06781 A17 1.69415 0.00027 -0.01308 0.00931 -0.00385 1.69029 A18 1.97248 -0.00124 -0.01636 -0.00623 -0.02260 1.94988 A19 1.97356 -0.00123 -0.01603 -0.00629 -0.02232 1.95124 D1 -0.01244 0.00040 -0.00376 0.01896 0.01536 0.00292 D2 3.13999 -0.00041 0.00004 -0.01728 -0.01740 3.12259 D3 3.10170 -0.00029 0.00422 -0.01290 -0.00860 3.09310 D4 -0.03145 -0.00031 0.00492 -0.01412 -0.00912 -0.04057 D5 -0.05104 0.00059 0.00032 0.02457 0.02482 -0.02623 D6 3.09899 0.00056 0.00102 0.02335 0.02429 3.12328 D7 -3.13302 -0.00002 0.00012 -0.00140 -0.00127 -3.13429 D8 0.01112 -0.00009 0.00120 -0.00477 -0.00357 0.00755 D9 -0.00124 -0.00001 -0.00074 -0.00005 -0.00080 -0.00204 D10 -3.14029 -0.00008 0.00033 -0.00342 -0.00309 3.13980 D11 -3.12782 -0.00009 -0.00258 -0.00122 -0.00379 -3.13162 D12 0.02249 -0.00009 -0.00184 -0.00239 -0.00423 0.01825 D13 3.13606 -0.00002 -0.00050 -0.00045 -0.00095 3.13510 D14 -0.89873 -0.00031 0.00751 -0.00674 0.00073 -0.89800 D15 0.88651 0.00024 -0.00942 0.00639 -0.00299 0.88352 D16 -0.98555 -0.00142 -0.01500 -0.03000 -0.04487 -1.03041 D17 1.17922 -0.00217 -0.01485 -0.03508 -0.04992 1.12930 D18 -2.88144 -0.00201 -0.00607 -0.03850 -0.04471 -2.92615 D19 0.96575 0.00142 0.01509 0.02937 0.04435 1.01010 D20 -1.19907 0.00213 0.01420 0.03481 0.04899 -1.15008 D21 2.86277 0.00196 0.00567 0.03795 0.04376 2.90654 Item Value Threshold Converged? Maximum Force 0.012650 0.002500 NO RMS Force 0.003762 0.001667 NO Maximum Displacement 0.078037 0.010000 NO RMS Displacement 0.025132 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.208034 0.000000 3 O 1.356324 2.259287 0.000000 4 C 1.499621 2.402597 2.366587 0.000000 5 C 2.498220 3.604147 2.743452 1.336318 0.000000 6 O 2.353202 2.668153 3.553536 1.379321 2.430582 7 P 3.947968 4.271800 5.054545 2.708075 3.200517 8 O 4.827161 4.804901 6.082015 3.868444 4.594736 9 O 4.525742 5.059735 5.412232 3.164879 3.176463 10 O 4.514669 5.068258 5.388900 3.157704 3.177090 11 H 1.870790 2.282068 0.978239 3.189965 3.711570 12 H 3.497617 4.521728 3.827311 2.127375 1.084468 13 H 2.701351 3.905549 2.378820 2.087329 1.083893 14 H 4.501031 4.936795 5.397578 3.325692 3.484212 15 H 4.468883 4.941512 5.342167 3.300644 3.469748 6 7 8 9 10 6 O 0.000000 7 P 1.626485 0.000000 8 O 2.536100 1.469585 0.000000 9 O 2.580840 1.608193 2.644380 0.000000 10 O 2.579836 1.607952 2.645480 2.405896 0.000000 11 H 4.220941 5.797885 6.692571 6.238234 6.223018 12 H 2.758345 2.930920 4.399577 2.615898 2.630264 13 H 3.382075 4.281926 5.661233 4.176046 4.172497 14 H 2.762116 2.165515 2.932656 0.972454 3.293533 15 H 2.753076 2.166156 2.942557 3.292027 0.972381 11 12 13 14 15 11 H 0.000000 12 H 4.796028 0.000000 13 H 3.337107 1.863762 0.000000 14 H 6.153268 3.129286 4.405150 0.000000 15 H 6.112191 3.136102 4.382825 4.113601 0.000000 Framework group C1[X(C3H5O6P)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.303796 -0.379451 -0.006215 2 8 0 2.408605 -1.582551 0.023971 3 8 0 3.366607 0.462960 -0.025940 4 6 0 1.002226 0.365313 0.004092 5 6 0 0.917791 1.698812 0.023999 6 8 0 -0.044376 -0.533093 0.000257 7 15 0 -1.641084 -0.223333 -0.004708 8 8 0 -2.395127 -1.484664 -0.016762 9 8 0 -1.892616 0.806115 1.204942 10 8 0 -1.880225 0.824312 -1.200853 11 1 0 4.155782 -0.114962 -0.013278 12 1 0 -0.030389 2.224959 0.037931 13 1 0 1.832515 2.280275 0.026122 14 1 0 -1.612178 0.433912 2.058456 15 1 0 -1.575296 0.473129 -2.054793 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4137067 0.6926499 0.6093951 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 679.2066698882 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -910.078140516 A.U. after 16 cycles Convg = 0.4222D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003153171 RMS 0.001047901 Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.23D+00 RLast= 1.47D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.02470 0.02763 0.02764 0.02823 0.03065 Eigenvalues --- 0.03558 0.03668 0.03945 0.05256 0.05508 Eigenvalues --- 0.14137 0.14334 0.15349 0.16000 0.16002 Eigenvalues --- 0.16009 0.16108 0.17528 0.21191 0.22105 Eigenvalues --- 0.23620 0.24999 0.25038 0.25199 0.26999 Eigenvalues --- 0.48839 0.49139 0.51720 0.55095 0.58722 Eigenvalues --- 0.76807 0.76952 0.79809 0.83539 0.91735 Eigenvalues --- 0.95347 0.96428 0.99797 1.024731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.538 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.08285 -0.01526 -0.06759 Cosine: 0.991 > 0.840 Length: 0.839 GDIIS step was calculated using 3 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.01599798 RMS(Int)= 0.00040046 Iteration 2 RMS(Cart)= 0.00039394 RMS(Int)= 0.00006259 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00006259 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28285 0.00020 -0.00212 0.00108 -0.00104 2.28182 R2 2.56308 0.00017 0.00683 0.00086 0.00770 2.57078 R3 2.83387 -0.00047 0.00672 -0.00153 0.00519 2.83906 R4 1.84860 -0.00281 0.00431 -0.00444 -0.00013 1.84847 R5 2.52527 0.00028 -0.00099 0.00045 -0.00054 2.52474 R6 2.60654 0.00118 0.00644 0.00214 0.00858 2.61512 R7 2.04935 -0.00142 0.00328 -0.00368 -0.00040 2.04895 R8 2.04826 -0.00142 0.00351 -0.00358 -0.00008 2.04818 R9 3.07361 0.00315 0.00888 0.00465 0.01354 3.08715 R10 2.77711 -0.00052 -0.00008 -0.00053 -0.00060 2.77651 R11 3.03905 0.00208 0.00891 0.00302 0.01193 3.05098 R12 3.03859 0.00210 0.00887 0.00303 0.01190 3.05049 R13 1.83767 -0.00111 0.00383 -0.00169 0.00214 1.83981 R14 1.83753 -0.00109 0.00381 -0.00166 0.00215 1.83969 A1 2.15429 -0.00092 0.00310 -0.00132 0.00153 2.15581 A2 2.17698 -0.00009 0.00147 -0.00136 -0.00015 2.17684 A3 1.95169 0.00103 -0.00459 0.00354 -0.00131 1.95038 A4 1.83903 0.00073 -0.00504 0.00876 0.00371 1.84275 A5 2.15380 0.00030 0.00085 0.00046 0.00130 2.15510 A6 1.91248 0.00004 -0.00370 0.00006 -0.00365 1.90883 A7 2.21688 -0.00034 0.00286 -0.00051 0.00235 2.21923 A8 2.14073 0.00021 0.00082 0.00179 0.00261 2.14334 A9 2.07377 0.00001 -0.00250 0.00004 -0.00246 2.07131 A10 2.06868 -0.00023 0.00169 -0.00183 -0.00015 2.06854 A11 2.24063 -0.00110 -0.00753 -0.00554 -0.01307 2.22756 A12 1.91800 0.00003 -0.00140 0.00016 -0.00123 1.91677 A13 1.84747 0.00015 -0.00104 0.00124 0.00015 1.84762 A14 1.84664 0.00019 -0.00080 0.00143 0.00058 1.84722 A15 2.06614 -0.00020 0.00333 -0.00174 0.00162 2.06776 A16 2.06781 -0.00023 0.00344 -0.00191 0.00155 2.06935 A17 1.69029 0.00013 -0.00423 0.00142 -0.00284 1.68746 A18 1.94988 -0.00026 -0.00676 -0.00217 -0.00893 1.94095 A19 1.95124 -0.00026 -0.00664 -0.00219 -0.00883 1.94242 D1 0.00292 -0.00061 0.00015 -0.01908 -0.01893 -0.01601 D2 3.12259 0.00073 -0.00143 0.02250 0.02108 -3.13952 D3 3.09310 0.00076 0.00055 0.02535 0.02589 3.11900 D4 -0.04057 0.00072 0.00072 0.02383 0.02454 -0.01603 D5 -0.02623 -0.00059 0.00215 -0.01687 -0.01472 -0.04094 D6 3.12328 -0.00062 0.00232 -0.01839 -0.01607 3.10721 D7 -3.13429 0.00006 -0.00007 0.00219 0.00212 -3.13216 D8 0.00755 0.00003 0.00006 0.00052 0.00058 0.00813 D9 -0.00204 0.00010 -0.00029 0.00399 0.00370 0.00166 D10 3.13980 0.00007 -0.00016 0.00232 0.00216 -3.14123 D11 -3.13162 -0.00004 -0.00108 -0.00124 -0.00233 -3.13394 D12 0.01825 -0.00009 -0.00090 -0.00284 -0.00374 0.01452 D13 3.13510 -0.00001 -0.00023 -0.00012 -0.00035 3.13475 D14 -0.89800 -0.00014 0.00231 -0.00132 0.00097 -0.89703 D15 0.88352 0.00013 -0.00306 0.00117 -0.00188 0.88164 D16 -1.03041 -0.00161 -0.00820 -0.03563 -0.04378 -1.07420 D17 1.12930 -0.00159 -0.00857 -0.03559 -0.04416 1.08514 D18 -2.92615 -0.00189 -0.00552 -0.03791 -0.04347 -2.96962 D19 1.01010 0.00161 0.00819 0.03530 0.04345 1.05355 D20 -1.15008 0.00157 0.00830 0.03522 0.04351 -1.10657 D21 2.90654 0.00186 0.00532 0.03742 0.04278 2.94932 Item Value Threshold Converged? Maximum Force 0.003153 0.002500 NO RMS Force 0.001048 0.001667 YES Maximum Displacement 0.062571 0.010000 NO RMS Displacement 0.016011 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.207486 0.000000 3 O 1.360397 2.263383 0.000000 4 C 1.502367 2.404537 2.371159 0.000000 5 C 2.501304 3.606435 2.747905 1.336033 0.000000 6 O 2.356093 2.667612 3.560404 1.383863 2.435835 7 P 3.954990 4.280806 5.061946 2.710074 3.196432 8 O 4.839466 4.821217 6.095161 3.873347 4.592382 9 O 4.528753 5.071350 5.417610 3.164568 3.168904 10 O 4.519717 5.071482 5.386772 3.157466 3.166126 11 H 1.876799 2.290895 0.978168 3.196281 3.716505 12 H 3.501333 4.524920 3.831423 2.128431 1.084256 13 H 2.701848 3.905835 2.379807 2.085544 1.083852 14 H 4.532046 4.973048 5.440725 3.355107 3.514926 15 H 4.502741 4.962240 5.371961 3.329710 3.494816 6 7 8 9 10 6 O 0.000000 7 P 1.633648 0.000000 8 O 2.540764 1.469266 0.000000 9 O 2.591746 1.614507 2.650895 0.000000 10 O 2.591144 1.614250 2.651925 2.412290 0.000000 11 H 4.229485 5.809059 6.711333 6.249475 6.221684 12 H 2.765868 2.925276 4.393844 2.606850 2.616488 13 H 3.385978 4.277914 5.659413 4.167095 4.159962 14 H 2.785260 2.166048 2.917428 0.973586 3.302139 15 H 2.776407 2.166759 2.927511 3.300980 0.973519 11 12 13 14 15 11 H 0.000000 12 H 4.800749 0.000000 13 H 3.337924 1.863466 0.000000 14 H 6.202677 3.156441 4.437494 0.000000 15 H 6.139159 3.156231 4.408999 4.125784 0.000000 Framework group C1[X(C3H5O6P)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.308742 -0.379241 -0.008543 2 8 0 -2.416684 -1.581844 -0.019424 3 8 0 -3.370794 0.470018 0.029995 4 6 0 -1.002403 0.362770 -0.010188 5 6 0 -0.911948 1.695674 -0.023112 6 8 0 0.041457 -0.545750 -0.005061 7 15 0 1.643201 -0.224634 0.005344 8 8 0 2.403354 -1.481916 0.017650 9 8 0 1.892886 0.813983 -1.205262 10 8 0 1.873605 0.828438 1.206908 11 1 0 -4.164506 -0.101677 0.029852 12 1 0 0.037066 2.219976 -0.032752 13 1 0 -1.825450 2.278979 -0.025245 14 1 0 1.651256 0.420503 -2.062384 15 1 0 1.601597 0.453066 2.062973 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4070959 0.6905215 0.6077632 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 678.0300407907 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -910.078558641 A.U. after 16 cycles Convg = 0.4239D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003009373 RMS 0.001102431 Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 1.22D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01409 0.02509 0.02764 0.02766 0.02824 Eigenvalues --- 0.03594 0.03944 0.04533 0.05257 0.05508 Eigenvalues --- 0.14126 0.14320 0.15663 0.15991 0.16000 Eigenvalues --- 0.16009 0.16255 0.17460 0.21174 0.22199 Eigenvalues --- 0.24661 0.24999 0.25240 0.25428 0.27066 Eigenvalues --- 0.49135 0.50162 0.51931 0.55227 0.70945 Eigenvalues --- 0.76361 0.76950 0.78469 0.83478 0.91724 Eigenvalues --- 0.95395 0.98250 0.99797 1.023681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.27361 0.22139 -0.50780 0.00408 -0.02232 DIIS coeff's: 0.03103 Cosine: 0.896 > 0.620 Length: 0.981 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.02679287 RMS(Int)= 0.00115392 Iteration 2 RMS(Cart)= 0.00113794 RMS(Int)= 0.00007588 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00007587 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007587 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28182 0.00016 -0.00132 0.00069 -0.00064 2.28118 R2 2.57078 -0.00301 0.00906 -0.00177 0.00729 2.57807 R3 2.83906 -0.00224 0.00484 -0.00177 0.00306 2.84213 R4 1.84847 -0.00290 0.00040 -0.00313 -0.00274 1.84573 R5 2.52474 0.00012 -0.00155 0.00100 -0.00055 2.52419 R6 2.61512 -0.00139 0.00865 0.00099 0.00965 2.62477 R7 2.04895 -0.00141 -0.00156 -0.00080 -0.00235 2.04660 R8 2.04818 -0.00132 -0.00065 -0.00094 -0.00159 2.04659 R9 3.08715 -0.00105 0.01316 0.00284 0.01600 3.10315 R10 2.77651 -0.00010 -0.00243 0.00154 -0.00089 2.77562 R11 3.05098 -0.00215 0.01217 0.00101 0.01318 3.06415 R12 3.05049 -0.00214 0.01206 0.00106 0.01313 3.06362 R13 1.83981 -0.00188 0.00146 -0.00041 0.00106 1.84087 R14 1.83969 -0.00185 0.00147 -0.00037 0.00110 1.84078 A1 2.15581 -0.00121 0.00669 -0.00578 0.00093 2.15674 A2 2.17684 0.00039 -0.00150 0.00153 0.00005 2.17688 A3 1.95038 0.00084 -0.00525 0.00441 -0.00083 1.94956 A4 1.84275 -0.00014 0.01103 -0.00676 0.00427 1.84702 A5 2.15510 -0.00001 -0.00111 0.00134 0.00023 2.15533 A6 1.90883 0.00008 -0.00584 0.00150 -0.00434 1.90449 A7 2.21923 -0.00007 0.00695 -0.00283 0.00413 2.22335 A8 2.14334 0.00011 0.00283 0.00111 0.00393 2.14727 A9 2.07131 0.00012 -0.00349 0.00066 -0.00284 2.06847 A10 2.06854 -0.00023 0.00067 -0.00176 -0.00109 2.06744 A11 2.22756 0.00050 -0.01568 0.00216 -0.01352 2.21403 A12 1.91677 0.00008 -0.00367 0.00189 -0.00180 1.91497 A13 1.84762 0.00018 0.00128 -0.00030 0.00121 1.84884 A14 1.84722 0.00015 0.00152 -0.00021 0.00156 1.84878 A15 2.06776 -0.00026 0.00055 0.00049 0.00096 2.06872 A16 2.06935 -0.00028 0.00046 0.00039 0.00079 2.07014 A17 1.68746 0.00021 0.00016 -0.00278 -0.00247 1.68499 A18 1.94095 0.00010 -0.01233 0.00225 -0.01009 1.93086 A19 1.94242 0.00009 -0.01220 0.00217 -0.01003 1.93238 D1 -0.01601 0.00066 0.00265 0.00619 0.00884 -0.00718 D2 -3.13952 -0.00062 -0.00273 -0.00325 -0.00598 3.13769 D3 3.11900 -0.00054 0.00260 0.00091 0.00350 3.12250 D4 -0.01603 -0.00056 0.00185 -0.00065 0.00121 -0.01482 D5 -0.04094 0.00074 0.00814 0.01040 0.01853 -0.02241 D6 3.10721 0.00071 0.00740 0.00884 0.01624 3.12346 D7 -3.13216 -0.00015 -0.00015 -0.00389 -0.00404 -3.13621 D8 0.00813 -0.00007 -0.00176 -0.00083 -0.00260 0.00554 D9 0.00166 -0.00012 0.00065 -0.00202 -0.00136 0.00030 D10 -3.14123 -0.00004 -0.00096 0.00104 0.00009 -3.14113 D11 -3.13394 -0.00002 -0.00229 -0.00109 -0.00338 -3.13733 D12 0.01452 -0.00005 -0.00302 -0.00275 -0.00577 0.00875 D13 3.13475 0.00000 -0.00057 0.00040 -0.00016 3.13459 D14 -0.89703 -0.00015 -0.00143 0.00204 0.00070 -0.89634 D15 0.88164 0.00020 0.00022 -0.00118 -0.00104 0.88059 D16 -1.07420 -0.00150 -0.03206 -0.04743 -0.07967 -1.15387 D17 1.08514 -0.00143 -0.03553 -0.04482 -0.08038 1.00476 D18 -2.96962 -0.00177 -0.03476 -0.04620 -0.08075 -3.05037 D19 1.05355 0.00146 0.03168 0.04693 0.07878 1.13233 D20 -1.10657 0.00143 0.03497 0.04431 0.07932 -1.02725 D21 2.94932 0.00175 0.03414 0.04562 0.07957 3.02888 Item Value Threshold Converged? Maximum Force 0.003009 0.002500 NO RMS Force 0.001102 0.001667 YES Maximum Displacement 0.110289 0.010000 NO RMS Displacement 0.026862 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.207149 0.000000 3 O 1.364256 2.267110 0.000000 4 C 1.503988 2.405754 2.374988 0.000000 5 C 2.502658 3.607313 2.749943 1.335744 0.000000 6 O 2.357893 2.665942 3.567026 1.388969 2.442664 7 P 3.961934 4.289905 5.070169 2.713270 3.195006 8 O 4.851177 4.837153 6.108619 3.878906 4.592126 9 O 4.532878 5.078360 5.415991 3.167002 3.166588 10 O 4.526668 5.082127 5.396672 3.160087 3.159118 11 H 1.882016 2.299129 0.976720 3.200603 3.717557 12 H 3.502968 4.526825 3.832057 2.129358 1.083011 13 H 2.699690 3.903331 2.377048 2.082859 1.083011 14 H 4.591273 5.023863 5.500717 3.413098 3.577875 15 H 4.565695 5.017948 5.450822 3.387305 3.550244 6 7 8 9 10 6 O 0.000000 7 P 1.642117 0.000000 8 O 2.545895 1.468795 0.000000 9 O 2.605263 1.621480 2.657346 0.000000 10 O 2.604978 1.621196 2.658215 2.420026 0.000000 11 H 4.236604 5.819889 6.729439 6.249181 6.234160 12 H 2.776376 2.924617 4.392864 2.608355 2.605572 13 H 3.390165 4.275691 5.658643 4.162139 4.151883 14 H 2.827167 2.165923 2.888458 0.974146 3.312085 15 H 2.817984 2.166669 2.898591 3.311626 0.974099 11 12 13 14 15 11 H 0.000000 12 H 4.800551 0.000000 13 H 3.333419 1.861066 0.000000 14 H 6.261736 3.216601 4.502574 0.000000 15 H 6.219194 3.198871 4.468719 4.140280 0.000000 Framework group C1[X(C3H5O6P)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.313985 -0.379016 0.002332 2 8 0 2.425086 -1.581000 0.012365 3 8 0 3.376347 0.476676 -0.016983 4 6 0 1.004308 0.360387 0.004827 5 6 0 0.910116 1.692769 0.014773 6 8 0 -0.037048 -0.558741 0.000912 7 15 0 -1.644964 -0.225378 -0.003877 8 8 0 -2.410894 -1.478590 -0.016854 9 8 0 -1.886888 0.817511 1.213930 10 8 0 -1.875319 0.837709 -1.205984 11 1 0 4.173296 -0.087986 -0.013468 12 1 0 -0.037231 2.217560 0.021390 13 1 0 1.822922 2.275602 0.016148 14 1 0 -1.711680 0.390219 2.071650 15 1 0 -1.673581 0.431906 -2.068245 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4001577 0.6878023 0.6057066 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 676.6648811853 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -910.078999921 A.U. after 16 cycles Convg = 0.4521D-08 -V/T = 2.0071 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006821155 RMS 0.002049043 Step number 7 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 2.01D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00765 0.02500 0.02764 0.02765 0.02824 Eigenvalues --- 0.03594 0.03944 0.05016 0.05257 0.05508 Eigenvalues --- 0.14117 0.14320 0.15782 0.16000 0.16002 Eigenvalues --- 0.16009 0.16297 0.17405 0.21161 0.22297 Eigenvalues --- 0.24808 0.24999 0.25260 0.25906 0.27105 Eigenvalues --- 0.49137 0.50283 0.51920 0.55248 0.75835 Eigenvalues --- 0.76950 0.78045 0.82253 0.90860 0.92527 Eigenvalues --- 0.95547 0.99797 1.02251 1.122891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.47266 -1.20702 -0.69565 0.31426 0.16198 DIIS coeff's: -0.04592 -0.00031 Cosine: 0.889 > 0.560 Length: 2.106 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.04681383 RMS(Int)= 0.00349706 Iteration 2 RMS(Cart)= 0.00341562 RMS(Int)= 0.00012056 Iteration 3 RMS(Cart)= 0.00001193 RMS(Int)= 0.00012032 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012032 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28118 -0.00003 0.00217 -0.00039 0.00177 2.28295 R2 2.57807 -0.00588 -0.00258 -0.00102 -0.00360 2.57447 R3 2.84213 -0.00336 -0.00657 -0.00192 -0.00848 2.83364 R4 1.84573 -0.00175 -0.01133 0.00317 -0.00816 1.83758 R5 2.52419 -0.00012 0.00113 -0.00146 -0.00033 2.52386 R6 2.62477 -0.00444 0.00239 -0.00152 0.00086 2.62564 R7 2.04660 -0.00066 -0.00737 0.00248 -0.00488 2.04171 R8 2.04659 -0.00067 -0.00711 0.00312 -0.00399 2.04260 R9 3.10315 -0.00610 0.00761 -0.00244 0.00517 3.10832 R10 2.77562 0.00068 0.00012 -0.00005 0.00007 2.77569 R11 3.06415 -0.00682 0.00319 -0.00208 0.00112 3.06527 R12 3.06362 -0.00673 0.00323 -0.00195 0.00128 3.06490 R13 1.84087 -0.00205 -0.00468 0.00090 -0.00378 1.83709 R14 1.84078 -0.00204 -0.00459 0.00087 -0.00373 1.83706 A1 2.15674 -0.00151 -0.00584 0.00342 -0.00253 2.15422 A2 2.17688 0.00082 -0.00044 0.00131 0.00076 2.17765 A3 1.94956 0.00069 0.00660 -0.00475 0.00174 1.95129 A4 1.84702 -0.00107 0.00457 -0.00616 -0.00159 1.84543 A5 2.15533 0.00003 0.00098 -0.00294 -0.00196 2.15337 A6 1.90449 0.00038 0.00068 -0.00064 0.00004 1.90453 A7 2.22335 -0.00041 -0.00164 0.00358 0.00193 2.22529 A8 2.14727 -0.00016 0.00398 -0.00105 0.00293 2.15020 A9 2.06847 0.00028 0.00034 -0.00056 -0.00022 2.06825 A10 2.06744 -0.00012 -0.00432 0.00161 -0.00271 2.06474 A11 2.21403 0.00175 -0.00529 0.00415 -0.00113 2.21290 A12 1.91497 0.00023 0.00264 -0.00295 -0.00030 1.91467 A13 1.84884 -0.00002 0.00107 0.00046 0.00116 1.84999 A14 1.84878 -0.00006 0.00129 0.00044 0.00135 1.85013 A15 2.06872 -0.00019 -0.00112 0.00024 -0.00078 2.06794 A16 2.07014 -0.00021 -0.00151 0.00018 -0.00124 2.06890 A17 1.68499 0.00025 -0.00168 0.00221 0.00027 1.68526 A18 1.93086 0.00047 -0.00175 -0.00102 -0.00277 1.92809 A19 1.93238 0.00045 -0.00189 -0.00102 -0.00292 1.92947 D1 -0.00718 0.00018 0.00325 -0.00135 0.00190 -0.00528 D2 3.13769 -0.00010 0.00377 0.00284 0.00661 -3.13889 D3 3.12250 -0.00009 0.01353 0.00599 0.01953 -3.14116 D4 -0.01482 -0.00009 0.01001 0.00644 0.01643 0.00161 D5 -0.02241 0.00018 0.01297 0.00176 0.01473 -0.00768 D6 3.12346 0.00018 0.00944 0.00220 0.01164 3.13509 D7 -3.13621 -0.00004 -0.00451 0.00159 -0.00291 -3.13912 D8 0.00554 -0.00004 -0.00237 -0.00229 -0.00466 0.00088 D9 0.00030 -0.00003 -0.00028 0.00105 0.00077 0.00107 D10 -3.14113 -0.00003 0.00186 -0.00283 -0.00098 3.14107 D11 -3.13733 -0.00001 -0.00298 -0.00189 -0.00487 3.14099 D12 0.00875 -0.00001 -0.00670 -0.00141 -0.00811 0.00064 D13 3.13459 0.00003 0.00036 0.00102 0.00139 3.13598 D14 -0.89634 -0.00007 0.00146 -0.00030 0.00102 -0.89532 D15 0.88059 0.00018 -0.00038 0.00244 0.00220 0.88280 D16 -1.15387 -0.00137 -0.10569 -0.04186 -0.14727 -1.30114 D17 1.00476 -0.00120 -0.10205 -0.04525 -0.14725 0.85751 D18 -3.05037 -0.00138 -0.10556 -0.04318 -0.14905 3.08376 D19 1.13233 0.00133 0.10448 0.04160 0.14582 1.27815 D20 -1.02725 0.00122 0.10095 0.04506 0.14596 -0.88129 D21 3.02888 0.00138 0.10419 0.04294 0.14744 -3.10686 Item Value Threshold Converged? Maximum Force 0.006821 0.002500 NO RMS Force 0.002049 0.001667 NO Maximum Displacement 0.200393 0.010000 NO RMS Displacement 0.046811 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.208087 0.000000 3 O 1.362350 2.264684 0.000000 4 C 1.499499 2.402942 2.371043 0.000000 5 C 2.497174 3.603821 2.744341 1.335569 0.000000 6 O 2.354564 2.662934 3.563549 1.389426 2.444086 7 P 3.960693 4.289877 5.068613 2.715401 3.197928 8 O 4.850925 4.837962 6.107478 3.880898 4.594808 9 O 4.530526 5.080671 5.410442 3.170061 3.173437 10 O 4.528867 5.082129 5.402494 3.164811 3.162598 11 H 1.876189 2.292714 0.972403 3.191525 3.707512 12 H 3.496216 4.522953 3.823743 2.128665 1.080427 13 H 2.693352 3.898197 2.371181 2.080823 1.080897 14 H 4.696763 5.122124 5.612692 3.518931 3.692239 15 H 4.677428 5.110166 5.581009 3.495156 3.659958 6 7 8 9 10 6 O 0.000000 7 P 1.644851 0.000000 8 O 2.547951 1.468832 0.000000 9 O 2.609060 1.622072 2.657283 0.000000 10 O 2.609034 1.621874 2.657863 2.421270 0.000000 11 H 4.227677 5.813222 6.723328 6.240013 6.233584 12 H 2.780030 2.931167 4.399381 2.622484 2.608930 13 H 3.389148 4.276469 5.659112 4.165828 4.155112 14 H 2.897628 2.163143 2.836699 0.972144 3.311584 15 H 2.887581 2.163891 2.846173 3.312533 0.972128 11 12 13 14 15 11 H 0.000000 12 H 4.787901 0.000000 13 H 3.323773 1.855530 0.000000 14 H 6.370041 3.318003 4.621777 0.000000 15 H 6.340832 3.286484 4.587507 4.140312 0.000000 Framework group C1[X(C3H5O6P)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.315514 -0.376828 0.003213 2 8 0 2.427818 -1.579682 0.001345 3 8 0 3.377794 0.476120 -0.003119 4 6 0 1.009595 0.360105 0.001536 5 6 0 0.917762 1.692512 0.003195 6 8 0 -0.031950 -0.559507 -0.000347 7 15 0 -1.642227 -0.224041 -0.001828 8 8 0 -2.409033 -1.476791 -0.011449 9 8 0 -1.882328 0.820607 1.215621 10 8 0 -1.876782 0.837293 -1.205585 11 1 0 4.169416 -0.088593 -0.004011 12 1 0 -0.024861 2.220510 0.004213 13 1 0 1.829943 2.272391 0.005047 14 1 0 -1.836176 0.361774 2.071428 15 1 0 -1.806296 0.395475 -2.068639 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4017474 0.6867865 0.6050744 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 676.4325198926 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -910.079951773 A.U. after 12 cycles Convg = 0.7875D-08 -V/T = 2.0071 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008651589 RMS 0.002178675 Step number 8 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.75D+01 RLast= 3.62D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00324 0.02496 0.02764 0.02765 0.02825 Eigenvalues --- 0.03593 0.03944 0.04917 0.05257 0.05508 Eigenvalues --- 0.14115 0.14342 0.15460 0.16000 0.16009 Eigenvalues --- 0.16047 0.16139 0.17392 0.21164 0.22349 Eigenvalues --- 0.24296 0.24999 0.25176 0.25443 0.27172 Eigenvalues --- 0.49112 0.49785 0.50657 0.55321 0.67693 Eigenvalues --- 0.76948 0.77293 0.82250 0.89433 0.94835 Eigenvalues --- 0.96040 0.99795 1.01126 1.080621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.66909 -1.69260 -0.67238 0.38004 0.40262 DIIS coeff's: -0.15111 0.09155 -0.02720 Cosine: 0.865 > 0.490 Length: 1.334 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.06043089 RMS(Int)= 0.01841719 Iteration 2 RMS(Cart)= 0.01732686 RMS(Int)= 0.00053220 Iteration 3 RMS(Cart)= 0.00048617 RMS(Int)= 0.00014043 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00014043 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28295 -0.00065 0.00351 -0.00042 0.00310 2.28605 R2 2.57447 -0.00414 -0.01369 0.00106 -0.01263 2.56184 R3 2.83364 -0.00100 -0.01818 0.00455 -0.01363 2.82001 R4 1.83758 0.00228 -0.01242 0.00692 -0.00550 1.83208 R5 2.52386 0.00003 0.00072 -0.00013 0.00059 2.52445 R6 2.62564 -0.00516 -0.00700 -0.00406 -0.01106 2.61458 R7 2.04171 0.00121 -0.00716 0.00542 -0.00174 2.03997 R8 2.04260 0.00082 -0.00614 0.00383 -0.00231 2.04029 R9 3.10832 -0.00865 -0.00516 -0.00679 -0.01195 3.09637 R10 2.77569 0.00118 0.00102 0.00094 0.00196 2.77765 R11 3.06527 -0.00760 -0.01015 -0.00371 -0.01387 3.05141 R12 3.06490 -0.00746 -0.00983 -0.00351 -0.01334 3.05156 R13 1.83709 -0.00011 -0.00745 0.00218 -0.00527 1.83181 R14 1.83706 -0.00010 -0.00738 0.00224 -0.00514 1.83192 A1 2.15422 -0.00148 -0.01151 0.00193 -0.00956 2.14465 A2 2.17765 0.00062 0.00226 -0.00188 0.00039 2.17804 A3 1.95129 0.00086 0.00921 -0.00003 0.00920 1.96049 A4 1.84543 -0.00061 -0.00742 0.00880 0.00139 1.84681 A5 2.15337 0.00057 -0.00366 0.00476 0.00109 2.15446 A6 1.90453 0.00061 0.00501 0.00182 0.00682 1.91135 A7 2.22529 -0.00118 -0.00134 -0.00657 -0.00792 2.21736 A8 2.15020 -0.00046 0.00182 -0.00331 -0.00148 2.14872 A9 2.06825 0.00035 0.00282 0.00122 0.00404 2.07228 A10 2.06474 0.00011 -0.00465 0.00209 -0.00255 2.06218 A11 2.21290 0.00123 0.01325 -0.00776 0.00549 2.21839 A12 1.91467 0.00041 -0.00053 0.00293 0.00238 1.91705 A13 1.84999 -0.00039 0.00330 -0.00611 -0.00237 1.84762 A14 1.85013 -0.00046 0.00324 -0.00630 -0.00260 1.84752 A15 2.06794 -0.00016 -0.00497 0.00202 -0.00307 2.06487 A16 2.06890 -0.00014 -0.00562 0.00222 -0.00352 2.06538 A17 1.68526 0.00064 0.00561 0.00349 0.00939 1.69465 A18 1.92809 0.00030 0.00644 -0.00542 0.00102 1.92911 A19 1.92947 0.00030 0.00611 -0.00535 0.00076 1.93023 D1 -0.00528 0.00028 0.00991 0.00169 0.01157 0.00629 D2 -3.13889 -0.00026 0.00268 -0.00099 0.00173 -3.13716 D3 -3.14116 -0.00026 0.01888 0.00231 0.02119 -3.11997 D4 0.00161 -0.00026 0.01468 0.00112 0.01577 0.01738 D5 -0.00768 0.00028 0.02611 0.00505 0.03120 0.02352 D6 3.13509 0.00027 0.02192 0.00386 0.02577 -3.12232 D7 -3.13912 -0.00007 -0.00634 -0.00131 -0.00763 3.13643 D8 0.00088 0.00000 -0.00704 0.00174 -0.00529 -0.00441 D9 0.00107 -0.00006 -0.00132 0.00012 -0.00121 -0.00014 D10 3.14107 0.00001 -0.00202 0.00316 0.00113 -3.14098 D11 3.14099 0.00002 -0.00577 0.00010 -0.00569 3.13531 D12 0.00064 0.00002 -0.01021 -0.00117 -0.01137 -0.01073 D13 3.13598 0.00006 0.00265 0.00188 0.00453 3.14050 D14 -0.89532 -0.00013 -0.00165 0.00210 0.00060 -0.89471 D15 0.88280 0.00028 0.00778 0.00154 0.00916 0.89196 D16 -1.30114 -0.00104 -0.20042 -0.04977 -0.25052 -1.55166 D17 0.85751 -0.00092 -0.20187 -0.04957 -0.25149 0.60602 D18 3.08376 -0.00069 -0.20788 -0.04293 -0.25043 2.83333 D19 1.27815 0.00100 0.19844 0.04935 0.24811 1.52626 D20 -0.88129 0.00094 0.20036 0.04918 0.24959 -0.63170 D21 -3.10686 0.00071 0.20591 0.04267 0.24821 -2.85865 Item Value Threshold Converged? Maximum Force 0.008652 0.002500 NO RMS Force 0.002179 0.001667 NO Maximum Displacement 0.301803 0.010000 NO RMS Displacement 0.074972 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.209727 0.000000 3 O 1.355669 2.254306 0.000000 4 C 1.492285 2.398026 2.366833 0.000000 5 C 2.491722 3.600414 2.747172 1.335881 0.000000 6 O 2.349564 2.662948 3.555508 1.383574 2.434309 7 P 3.949936 4.283170 5.057017 2.708189 3.185964 8 O 4.842867 4.833070 6.096504 3.874737 4.584667 9 O 4.511985 5.068579 5.386714 3.159042 3.162809 10 O 4.516154 5.067767 5.400558 3.157793 3.151416 11 H 1.869258 2.278136 0.969494 3.183238 3.706910 12 H 3.488750 4.517018 3.825882 2.127321 1.079505 13 H 2.693881 3.900314 2.383654 2.082548 1.079676 14 H 4.860814 5.279815 5.780872 3.673995 3.843358 15 H 4.849466 5.261718 5.783381 3.656300 3.812597 6 7 8 9 10 6 O 0.000000 7 P 1.638528 0.000000 8 O 2.545586 1.469867 0.000000 9 O 2.595830 1.614735 2.649325 0.000000 10 O 2.595800 1.614815 2.649799 2.420589 0.000000 11 H 4.216212 5.797276 6.707504 6.213136 6.225218 12 H 2.766381 2.915351 4.384670 2.616585 2.592159 13 H 3.381497 4.263685 5.648958 4.151485 4.142807 14 H 3.004251 2.155194 2.756664 0.969354 3.287035 15 H 2.992841 2.156068 2.764658 3.290717 0.969408 11 12 13 14 15 11 H 0.000000 12 H 4.786412 0.000000 13 H 3.333914 1.852276 0.000000 14 H 6.537895 3.434566 4.782959 0.000000 15 H 6.537606 3.392505 4.753889 4.080478 0.000000 Framework group C1[X(C3H5O6P)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.314404 -0.370203 -0.001520 2 8 0 2.430920 -1.574234 -0.014623 3 8 0 3.376659 0.471787 0.020981 4 6 0 1.012643 0.359399 -0.005378 5 6 0 0.915465 1.691708 -0.014681 6 8 0 -0.028094 -0.552268 -0.003457 7 15 0 -1.632697 -0.220611 0.001905 8 8 0 -2.401078 -1.473647 0.001015 9 8 0 -1.864429 0.818865 1.215643 10 8 0 -1.871012 0.825520 -1.204928 11 1 0 4.163197 -0.095015 0.017477 12 1 0 -0.029224 2.214049 -0.022096 13 1 0 1.821928 2.278243 -0.015542 14 1 0 -2.037808 0.343122 2.042235 15 1 0 -2.026454 0.355166 -2.038209 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4180739 0.6882881 0.6068961 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 677.8155699790 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -910.081047180 A.U. after 13 cycles Convg = 0.2993D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006829354 RMS 0.001588619 Step number 9 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.60D+00 RLast= 6.15D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00286 0.02493 0.02765 0.02765 0.02823 Eigenvalues --- 0.03592 0.03944 0.04977 0.05255 0.05508 Eigenvalues --- 0.14170 0.14361 0.14929 0.16000 0.16008 Eigenvalues --- 0.16019 0.16178 0.17389 0.21217 0.21529 Eigenvalues --- 0.24079 0.25020 0.25103 0.25581 0.27629 Eigenvalues --- 0.49108 0.49593 0.50650 0.55225 0.59955 Eigenvalues --- 0.76946 0.77075 0.81377 0.84850 0.93811 Eigenvalues --- 0.95548 0.96608 0.99797 1.025871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.39973 -0.05522 -1.65774 1.30081 0.46560 DIIS coeff's: -0.45411 0.00092 Cosine: 0.966 > 0.560 Length: 1.218 GDIIS step was calculated using 7 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.02963284 RMS(Int)= 0.00133156 Iteration 2 RMS(Cart)= 0.00131895 RMS(Int)= 0.00002668 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00002666 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002666 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28605 -0.00079 0.00178 -0.00188 -0.00010 2.28595 R2 2.56184 0.00089 -0.00593 0.00172 -0.00422 2.55763 R3 2.82001 0.00224 -0.00571 0.00650 0.00079 2.82080 R4 1.83208 0.00492 0.00201 0.00415 0.00616 1.83824 R5 2.52445 0.00023 -0.00060 0.00173 0.00113 2.52558 R6 2.61458 -0.00151 -0.00760 -0.00025 -0.00785 2.60672 R7 2.03997 0.00188 0.00225 0.00169 0.00394 2.04391 R8 2.04029 0.00171 0.00201 0.00106 0.00307 2.04336 R9 3.09637 -0.00683 -0.01095 -0.00555 -0.01650 3.07987 R10 2.77765 0.00081 0.00111 0.00041 0.00153 2.77917 R11 3.05141 -0.00286 -0.00982 -0.00076 -0.01058 3.04083 R12 3.05156 -0.00272 -0.00956 -0.00064 -0.01021 3.04135 R13 1.83181 0.00238 -0.00106 0.00263 0.00157 1.83339 R14 1.83192 0.00235 -0.00104 0.00263 0.00159 1.83350 A1 2.14465 0.00109 0.00239 -0.00138 0.00110 2.14575 A2 2.17804 -0.00009 -0.00091 0.00014 -0.00067 2.17736 A3 1.96049 -0.00100 -0.00176 0.00124 -0.00043 1.96007 A4 1.84681 -0.00086 0.00012 -0.00480 -0.00469 1.84212 A5 2.15446 -0.00041 -0.00167 0.00051 -0.00116 2.15330 A6 1.91135 -0.00036 0.00334 -0.00230 0.00104 1.91239 A7 2.21736 0.00077 -0.00168 0.00179 0.00011 2.21748 A8 2.14872 -0.00011 -0.00271 0.00104 -0.00167 2.14705 A9 2.07228 -0.00001 0.00198 -0.00014 0.00184 2.07413 A10 2.06218 0.00012 0.00073 -0.00090 -0.00017 2.06201 A11 2.21839 0.00205 0.00733 0.00554 0.01287 2.23126 A12 1.91705 0.00121 0.00032 0.00698 0.00726 1.92431 A13 1.84762 -0.00103 -0.00192 -0.00514 -0.00703 1.84059 A14 1.84752 -0.00099 -0.00217 -0.00472 -0.00687 1.84065 A15 2.06487 -0.00092 -0.00080 -0.00693 -0.00771 2.05716 A16 2.06538 -0.00093 -0.00091 -0.00692 -0.00782 2.05756 A17 1.69465 0.00258 0.00543 0.01681 0.02227 1.71692 A18 1.92911 0.00001 0.00264 -0.00194 0.00070 1.92981 A19 1.93023 0.00002 0.00254 -0.00180 0.00074 1.93096 D1 0.00629 -0.00013 0.00088 -0.00088 0.00004 0.00633 D2 -3.13716 0.00006 0.00267 -0.00036 0.00228 -3.13488 D3 -3.11997 0.00002 0.00636 -0.00003 0.00634 -3.11363 D4 0.01738 0.00005 0.00591 -0.00046 0.00548 0.02285 D5 0.02352 -0.00017 0.00464 -0.00057 0.00405 0.02757 D6 -3.12232 -0.00014 0.00418 -0.00099 0.00318 -3.11914 D7 3.13643 0.00004 0.00065 -0.00194 -0.00129 3.13514 D8 -0.00441 0.00000 -0.00194 0.00054 -0.00140 -0.00581 D9 -0.00014 0.00001 0.00116 -0.00143 -0.00027 -0.00042 D10 -3.14098 -0.00003 -0.00144 0.00105 -0.00039 -3.14137 D11 3.13531 0.00005 -0.00119 0.00115 -0.00002 3.13528 D12 -0.01073 0.00008 -0.00163 0.00071 -0.00093 -0.01166 D13 3.14050 0.00008 0.00208 0.00169 0.00376 -3.13892 D14 -0.89471 -0.00099 -0.00003 -0.00594 -0.00599 -0.90070 D15 0.89196 0.00113 0.00450 0.00903 0.01354 0.90550 D16 -1.55166 -0.00038 -0.06598 -0.02855 -0.09458 -1.64624 D17 0.60602 -0.00027 -0.06772 -0.02839 -0.09608 0.50994 D18 2.83333 0.00002 -0.06511 -0.02811 -0.09320 2.74013 D19 1.52626 0.00041 0.06546 0.02843 0.09394 1.62020 D20 -0.63170 0.00027 0.06750 0.02792 0.09539 -0.53631 D21 -2.85865 -0.00003 0.06480 0.02764 0.09242 -2.76623 Item Value Threshold Converged? Maximum Force 0.006829 0.002500 NO RMS Force 0.001589 0.001667 YES Maximum Displacement 0.123504 0.010000 NO RMS Displacement 0.029328 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.209675 0.000000 3 O 1.353438 2.252941 0.000000 4 C 1.492704 2.397946 2.365039 0.000000 5 C 2.491841 3.600397 2.745144 1.336478 0.000000 6 O 2.347445 2.662128 3.550296 1.379419 2.431176 7 P 3.942772 4.270982 5.050565 2.705083 3.192206 8 O 4.836085 4.820063 6.089557 3.873974 4.591976 9 O 4.500640 5.051790 5.378101 3.151523 3.170288 10 O 4.506481 5.047740 5.396995 3.153774 3.165265 11 H 1.866481 2.273314 0.972753 3.182640 3.707696 12 H 3.490454 4.518268 3.825990 2.128684 1.081590 13 H 2.695878 3.902210 2.383550 2.085542 1.081300 14 H 4.913634 5.323845 5.839971 3.724759 3.903568 15 H 4.904509 5.300084 5.849763 3.712283 3.882668 6 7 8 9 10 6 O 0.000000 7 P 1.629799 0.000000 8 O 2.545337 1.470675 0.000000 9 O 2.577507 1.609137 2.639031 0.000000 10 O 2.577794 1.609415 2.639592 2.435919 0.000000 11 H 4.211419 5.789036 6.697008 6.203570 6.218480 12 H 2.763793 2.926365 4.396542 2.632578 2.615811 13 H 3.380305 4.271271 5.657142 4.162048 4.160217 14 H 3.032006 2.151188 2.722131 0.970187 3.285477 15 H 3.020774 2.152269 2.729627 3.290246 0.970247 11 12 13 14 15 11 H 0.000000 12 H 4.789285 0.000000 13 H 3.337267 1.855362 0.000000 14 H 6.597061 3.486903 4.850524 0.000000 15 H 6.600622 3.456364 4.832384 4.051398 0.000000 Framework group C1[X(C3H5O6P)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.310749 -0.373825 -0.000855 2 8 0 2.418384 -1.578585 -0.017684 3 8 0 3.376504 0.460041 0.024219 4 6 0 1.013573 0.364739 -0.005573 5 6 0 0.926882 1.698347 -0.017760 6 8 0 -0.031081 -0.536084 -0.002192 7 15 0 -1.628793 -0.214316 0.002942 8 8 0 -2.400298 -1.466364 0.009139 9 8 0 -1.855151 0.814650 1.219212 10 8 0 -1.864289 0.809048 -1.216683 11 1 0 4.159408 -0.117265 0.018836 12 1 0 -0.016350 2.227559 -0.026970 13 1 0 1.838247 2.280260 -0.019114 14 1 0 -2.108415 0.338635 2.025766 15 1 0 -2.100774 0.328332 -2.025612 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4217685 0.6894175 0.6087134 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 678.6179880150 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -910.081363686 A.U. after 12 cycles Convg = 0.6274D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002891162 RMS 0.000792005 Step number 10 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.65D+00 RLast= 2.35D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00243 0.02477 0.02765 0.02765 0.02823 Eigenvalues --- 0.03586 0.03943 0.04980 0.05249 0.05509 Eigenvalues --- 0.14292 0.14351 0.15558 0.15893 0.16000 Eigenvalues --- 0.16014 0.16391 0.17297 0.18902 0.21342 Eigenvalues --- 0.24063 0.24992 0.25075 0.25942 0.27920 Eigenvalues --- 0.48180 0.49123 0.50820 0.54019 0.56337 Eigenvalues --- 0.71021 0.76949 0.77334 0.82538 0.90543 Eigenvalues --- 0.95819 0.96793 0.99797 1.021021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.58756 -0.44824 -0.42584 0.53239 -0.03113 DIIS coeff's: -0.15408 -0.07031 0.02407 -0.01697 0.00254 Cosine: 0.904 > 0.000 Length: 1.338 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.02552805 RMS(Int)= 0.00120940 Iteration 2 RMS(Cart)= 0.00115998 RMS(Int)= 0.00003107 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00003105 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003105 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28595 -0.00040 -0.00067 -0.00038 -0.00105 2.28490 R2 2.55763 0.00267 0.00152 0.00205 0.00357 2.56120 R3 2.82080 0.00233 0.00385 0.00272 0.00657 2.82737 R4 1.83824 0.00198 0.00497 -0.00006 0.00491 1.84315 R5 2.52558 -0.00047 0.00032 -0.00160 -0.00128 2.52430 R6 2.60672 0.00031 -0.00092 -0.00003 -0.00095 2.60578 R7 2.04391 0.00058 0.00330 -0.00099 0.00231 2.04622 R8 2.04336 0.00045 0.00275 -0.00102 0.00173 2.04509 R9 3.07987 -0.00289 -0.00411 -0.00367 -0.00777 3.07210 R10 2.77917 0.00042 0.00086 0.00024 0.00110 2.78027 R11 3.04083 0.00076 -0.00087 0.00044 -0.00044 3.04039 R12 3.04135 0.00075 -0.00066 0.00038 -0.00027 3.04108 R13 1.83339 0.00133 0.00254 0.00027 0.00281 1.83620 R14 1.83350 0.00129 0.00256 0.00021 0.00277 1.83628 A1 2.14575 0.00076 0.00226 0.00085 0.00309 2.14885 A2 2.17736 -0.00018 -0.00056 0.00025 -0.00032 2.17704 A3 1.96007 -0.00058 -0.00165 -0.00111 -0.00277 1.95729 A4 1.84212 0.00000 -0.00094 -0.00041 -0.00135 1.84077 A5 2.15330 -0.00004 0.00041 -0.00041 0.00000 2.15330 A6 1.91239 0.00013 -0.00110 0.00152 0.00042 1.91281 A7 2.21748 -0.00010 0.00069 -0.00110 -0.00042 2.21706 A8 2.14705 -0.00006 -0.00022 -0.00021 -0.00043 2.14662 A9 2.07413 -0.00003 -0.00006 0.00011 0.00005 2.07417 A10 2.06201 0.00009 0.00028 0.00010 0.00038 2.06239 A11 2.23126 0.00038 0.00075 0.00251 0.00327 2.23453 A12 1.92431 0.00083 0.00413 0.00532 0.00944 1.93375 A13 1.84059 -0.00027 -0.00500 0.00117 -0.00392 1.83666 A14 1.84065 -0.00030 -0.00477 0.00081 -0.00406 1.83660 A15 2.05716 -0.00037 -0.00311 -0.00253 -0.00560 2.05156 A16 2.05756 -0.00035 -0.00316 -0.00247 -0.00559 2.05197 A17 1.71692 0.00037 0.01175 -0.00244 0.00924 1.72616 A18 1.92981 -0.00040 -0.00455 -0.00255 -0.00710 1.92271 A19 1.93096 -0.00040 -0.00447 -0.00266 -0.00713 1.92383 D1 0.00633 -0.00007 0.00027 -0.00100 -0.00072 0.00560 D2 -3.13488 -0.00001 0.00153 -0.00124 0.00029 -3.13459 D3 -3.11363 -0.00005 0.00679 -0.00376 0.00303 -3.11060 D4 0.02285 -0.00003 0.00560 -0.00294 0.00267 0.02553 D5 0.02757 -0.00011 0.00552 -0.00352 0.00200 0.02956 D6 -3.11914 -0.00009 0.00433 -0.00269 0.00164 -3.11750 D7 3.13514 0.00004 -0.00149 0.00174 0.00025 3.13539 D8 -0.00581 0.00001 -0.00089 -0.00025 -0.00115 -0.00696 D9 -0.00042 0.00002 -0.00010 0.00076 0.00067 0.00025 D10 -3.14137 -0.00001 0.00049 -0.00123 -0.00073 3.14109 D11 3.13528 0.00005 -0.00096 0.00128 0.00031 3.13559 D12 -0.01166 0.00007 -0.00220 0.00214 -0.00006 -0.01172 D13 -3.13892 0.00004 0.00230 0.00061 0.00291 -3.13601 D14 -0.90070 -0.00007 -0.00234 0.00168 -0.00072 -0.90141 D15 0.90550 0.00014 0.00684 -0.00029 0.00661 0.91211 D16 -1.64624 -0.00042 -0.08046 -0.00739 -0.08780 -1.73404 D17 0.50994 0.00021 -0.08124 -0.00114 -0.08236 0.42757 D18 2.74013 -0.00017 -0.07784 -0.00772 -0.08563 2.65450 D19 1.62020 0.00041 0.07984 0.00699 0.08679 1.70698 D20 -0.53631 -0.00022 0.08048 0.00099 0.08145 -0.45487 D21 -2.76623 0.00017 0.07704 0.00761 0.08472 -2.68151 Item Value Threshold Converged? Maximum Force 0.002891 0.002500 NO RMS Force 0.000792 0.001667 YES Maximum Displacement 0.099598 0.010000 NO RMS Displacement 0.025493 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.209117 0.000000 3 O 1.355326 2.256030 0.000000 4 C 1.496181 2.400434 2.367323 0.000000 5 C 2.494365 3.601900 2.745702 1.335801 0.000000 6 O 2.350284 2.665302 3.552832 1.378918 2.429869 7 P 3.942549 4.269415 5.050552 2.703014 3.192083 8 O 4.843900 4.828149 6.097462 3.878729 4.595449 9 O 4.497025 5.047501 5.373596 3.145632 3.167185 10 O 4.503497 5.040883 5.395359 3.150247 3.167356 11 H 1.869051 2.277276 0.975353 3.187383 3.710824 12 H 3.494225 4.520915 3.827732 2.128866 1.082811 13 H 2.697833 3.903496 2.382566 2.085727 1.082216 14 H 4.967963 5.375264 5.897636 3.769707 3.946352 15 H 4.959346 5.347077 5.911054 3.760561 3.933240 6 7 8 9 10 6 O 0.000000 7 P 1.625685 0.000000 8 O 2.550650 1.471257 0.000000 9 O 2.570190 1.608905 2.634868 0.000000 10 O 2.570416 1.609270 2.635517 2.445330 0.000000 11 H 4.216600 5.791111 6.707660 6.201371 6.217964 12 H 2.762540 2.927382 4.398381 2.631174 2.622133 13 H 3.379987 4.271968 5.661675 4.159772 4.163555 14 H 3.062506 2.147200 2.693458 0.971674 3.275877 15 H 3.050883 2.148327 2.700477 3.281720 0.971715 11 12 13 14 15 11 H 0.000000 12 H 4.793633 0.000000 13 H 3.338778 1.857405 0.000000 14 H 6.658775 3.516177 4.898642 0.000000 15 H 6.664202 3.496764 4.889180 4.010299 0.000000 Framework group C1[X(C3H5O6P)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312830 -0.377146 0.000503 2 8 0 -2.417727 -1.581566 0.018780 3 8 0 -3.379352 0.458772 -0.025579 4 6 0 -1.014068 0.365651 0.005685 5 6 0 -0.929997 1.698731 0.019603 6 8 0 0.032321 -0.532382 0.001145 7 15 0 1.626293 -0.212876 -0.003626 8 8 0 2.408738 -1.458764 -0.015433 9 8 0 1.847512 0.816218 -1.220427 10 8 0 1.857974 0.800518 1.224831 11 1 0 -4.164057 -0.120469 -0.020154 12 1 0 0.013504 2.229954 0.028910 13 1 0 -1.843225 2.279422 0.021021 14 1 0 2.175550 0.343514 -2.003430 15 1 0 2.169473 0.314946 2.006763 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4243720 0.6885954 0.6085347 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 678.5521035181 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -910.081465485 A.U. after 16 cycles Convg = 0.5647D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001682019 RMS 0.000458965 Step number 11 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.71D+00 RLast= 2.09D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00167 0.02446 0.02765 0.02766 0.02822 Eigenvalues --- 0.03579 0.03938 0.04981 0.05249 0.05509 Eigenvalues --- 0.14297 0.14304 0.15398 0.15842 0.16000 Eigenvalues --- 0.16010 0.16426 0.16950 0.18134 0.21396 Eigenvalues --- 0.23721 0.24978 0.25097 0.25936 0.27794 Eigenvalues --- 0.46280 0.49132 0.50729 0.55016 0.59702 Eigenvalues --- 0.70887 0.76948 0.77176 0.82247 0.88954 Eigenvalues --- 0.96230 0.99604 0.99841 1.033831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.20735 0.05361 -0.41605 0.08681 0.62642 DIIS coeff's: -0.49495 -0.20226 0.10847 0.04152 -0.01002 DIIS coeff's: -0.00091 Cosine: 0.677 > 0.500 Length: 1.253 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.01017884 RMS(Int)= 0.00020088 Iteration 2 RMS(Cart)= 0.00019002 RMS(Int)= 0.00002880 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002880 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28490 -0.00030 -0.00028 -0.00039 -0.00067 2.28423 R2 2.56120 0.00109 0.00177 0.00070 0.00247 2.56367 R3 2.82737 0.00041 0.00259 -0.00035 0.00225 2.82962 R4 1.84315 -0.00040 0.00038 -0.00046 -0.00008 1.84307 R5 2.52430 0.00002 0.00027 -0.00071 -0.00044 2.52386 R6 2.60578 0.00044 0.00107 -0.00008 0.00099 2.60677 R7 2.04622 -0.00020 -0.00034 0.00003 -0.00031 2.04590 R8 2.04509 -0.00023 -0.00051 0.00005 -0.00045 2.04464 R9 3.07210 -0.00168 -0.00057 -0.00235 -0.00292 3.06917 R10 2.78027 0.00002 0.00026 0.00007 0.00033 2.78060 R11 3.04039 0.00164 0.00146 0.00124 0.00270 3.04309 R12 3.04108 0.00157 0.00150 0.00116 0.00267 3.04375 R13 1.83620 -0.00003 0.00078 -0.00031 0.00047 1.83667 R14 1.83628 -0.00004 0.00078 -0.00034 0.00045 1.83672 A1 2.14885 0.00010 0.00069 0.00025 0.00091 2.14975 A2 2.17704 0.00001 -0.00044 0.00081 0.00033 2.17738 A3 1.95729 -0.00011 -0.00014 -0.00106 -0.00124 1.95605 A4 1.84077 0.00013 0.00016 -0.00017 -0.00001 1.84076 A5 2.15330 0.00021 -0.00002 0.00105 0.00103 2.15434 A6 1.91281 -0.00010 -0.00090 0.00028 -0.00062 1.91219 A7 2.21706 -0.00011 0.00092 -0.00133 -0.00041 2.21665 A8 2.14662 -0.00002 0.00108 -0.00098 0.00010 2.14672 A9 2.07417 0.00003 -0.00028 0.00035 0.00007 2.07425 A10 2.06239 -0.00001 -0.00081 0.00063 -0.00017 2.06221 A11 2.23453 0.00015 0.00045 0.00032 0.00076 2.23529 A12 1.93375 0.00039 0.00403 0.00020 0.00424 1.93799 A13 1.83666 -0.00022 -0.00183 0.00007 -0.00185 1.83482 A14 1.83660 -0.00024 -0.00169 -0.00016 -0.00194 1.83466 A15 2.05156 -0.00035 -0.00299 -0.00028 -0.00323 2.04833 A16 2.05197 -0.00033 -0.00305 -0.00016 -0.00317 2.04880 A17 1.72616 0.00076 0.00564 0.00036 0.00595 1.73211 A18 1.92271 0.00013 -0.00271 0.00104 -0.00167 1.92104 A19 1.92383 0.00013 -0.00270 0.00099 -0.00170 1.92213 D1 0.00560 -0.00003 0.00003 -0.00068 -0.00065 0.00495 D2 -3.13459 -0.00003 0.00023 -0.00100 -0.00076 -3.13535 D3 -3.11060 -0.00008 0.00187 -0.00365 -0.00178 -3.11238 D4 0.02553 -0.00007 0.00132 -0.00307 -0.00176 0.02377 D5 0.02956 -0.00008 0.00165 -0.00332 -0.00167 0.02790 D6 -3.11750 -0.00007 0.00109 -0.00274 -0.00164 -3.11914 D7 3.13539 0.00001 -0.00077 0.00101 0.00024 3.13564 D8 -0.00696 0.00003 -0.00045 0.00107 0.00061 -0.00635 D9 0.00025 0.00000 -0.00011 0.00032 0.00021 0.00046 D10 3.14109 0.00002 0.00021 0.00037 0.00058 -3.14152 D11 3.13559 0.00004 0.00004 0.00102 0.00106 3.13665 D12 -0.01172 0.00005 -0.00055 0.00164 0.00109 -0.01063 D13 -3.13601 0.00001 0.00088 0.00017 0.00106 -3.13495 D14 -0.90141 -0.00033 -0.00149 0.00000 -0.00154 -0.90295 D15 0.91211 0.00034 0.00325 0.00036 0.00365 0.91576 D16 -1.73404 -0.00008 -0.03384 -0.00174 -0.03552 -1.76957 D17 0.42757 0.00002 -0.03205 -0.00161 -0.03363 0.39394 D18 2.65450 -0.00002 -0.03322 -0.00170 -0.03500 2.61950 D19 1.70698 0.00006 0.03348 0.00137 0.03480 1.74178 D20 -0.45487 -0.00003 0.03162 0.00134 0.03294 -0.42192 D21 -2.68151 0.00002 0.03275 0.00152 0.03434 -2.64716 Item Value Threshold Converged? Maximum Force 0.001682 0.002500 YES RMS Force 0.000459 0.001667 YES Maximum Displacement 0.036968 0.010000 NO RMS Displacement 0.010158 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.208761 0.000000 3 O 1.356634 2.257442 0.000000 4 C 1.497371 2.401417 2.368407 0.000000 5 C 2.495919 3.602952 2.746968 1.335569 0.000000 6 O 2.351179 2.666110 3.554384 1.379441 2.429885 7 P 3.942225 4.268489 5.051041 2.702555 3.191905 8 O 4.847433 4.831896 6.101669 3.881511 4.596952 9 O 4.496124 5.045610 5.373613 3.144212 3.166135 10 O 4.502018 5.038173 5.394470 3.149606 3.169031 11 H 1.870143 2.279254 0.975312 3.188683 3.712097 12 H 3.495541 4.521700 3.828833 2.128575 1.082646 13 H 2.699531 3.904803 2.383863 2.085367 1.081975 14 H 4.990653 5.396255 5.922908 3.788566 3.962788 15 H 4.980866 5.366549 5.934511 3.780369 3.953466 6 7 8 9 10 6 O 0.000000 7 P 1.624137 0.000000 8 O 2.553193 1.471430 0.000000 9 O 2.568277 1.610335 2.633680 0.000000 10 O 2.568397 1.610682 2.634358 2.453707 0.000000 11 H 4.218484 5.791688 6.712478 6.201167 6.216744 12 H 2.762243 2.927603 4.398862 2.630718 2.626544 13 H 3.379967 4.271542 5.663122 4.158605 4.164484 14 H 3.076151 2.147528 2.683789 0.971924 3.275346 15 H 3.064179 2.148610 2.690618 3.281689 0.971952 11 12 13 14 15 11 H 0.000000 12 H 4.794741 0.000000 13 H 3.340077 1.856960 0.000000 14 H 6.684733 3.526512 4.916890 0.000000 15 H 6.688147 3.513572 4.910502 3.995667 0.000000 Framework group C1[X(C3H5O6P)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.313464 -0.378690 0.000353 2 8 0 -2.417164 -1.582875 0.017272 3 8 0 -3.381079 0.458016 -0.023658 4 6 0 -1.014619 0.366360 0.004952 5 6 0 -0.930887 1.699234 0.018404 6 8 0 0.032755 -0.531328 0.000390 7 15 0 1.625246 -0.212298 -0.003573 8 8 0 2.412918 -1.455075 -0.017131 9 8 0 1.844724 0.816366 -1.222941 10 8 0 1.854584 0.796836 1.230668 11 1 0 -4.165707 -0.121266 -0.018765 12 1 0 0.012289 2.230710 0.027055 13 1 0 -1.844015 2.279634 0.020461 14 1 0 2.203082 0.346945 -1.994861 15 1 0 2.195584 0.311499 2.000641 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4234521 0.6880479 0.6084386 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 678.3710228676 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -910.081490560 A.U. after 11 cycles Convg = 0.8018D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001358024 RMS 0.000274074 Step number 12 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.49D+00 RLast= 8.52D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00125 0.02337 0.02763 0.02767 0.02821 Eigenvalues --- 0.03563 0.03932 0.04981 0.05254 0.05507 Eigenvalues --- 0.14138 0.14313 0.15163 0.15890 0.16000 Eigenvalues --- 0.16005 0.16372 0.17369 0.18391 0.21430 Eigenvalues --- 0.23194 0.25003 0.25082 0.26080 0.28001 Eigenvalues --- 0.45990 0.49163 0.50288 0.53444 0.56459 Eigenvalues --- 0.72433 0.75724 0.76950 0.78867 0.83404 Eigenvalues --- 0.95000 0.97198 0.99798 1.027391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.14959 -1.26587 0.17850 -0.02371 -0.09906 DIIS coeff's: 0.07759 0.02817 -0.03196 -0.02835 0.02642 DIIS coeff's: -0.01751 0.00619 Cosine: 0.786 > 0.500 Length: 1.324 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.01155743 RMS(Int)= 0.00027256 Iteration 2 RMS(Cart)= 0.00026047 RMS(Int)= 0.00001926 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001926 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28423 -0.00015 -0.00061 0.00002 -0.00059 2.28364 R2 2.56367 0.00009 0.00170 -0.00019 0.00150 2.56517 R3 2.82962 -0.00032 0.00147 -0.00113 0.00034 2.82996 R4 1.84307 -0.00036 -0.00065 0.00013 -0.00051 1.84256 R5 2.52386 0.00007 -0.00030 0.00010 -0.00020 2.52366 R6 2.60677 0.00010 0.00025 0.00032 0.00057 2.60734 R7 2.04590 -0.00004 -0.00056 0.00049 -0.00007 2.04583 R8 2.04464 -0.00006 -0.00078 0.00056 -0.00022 2.04441 R9 3.06917 -0.00136 -0.00404 -0.00084 -0.00488 3.06429 R10 2.78060 -0.00005 0.00032 -0.00006 0.00027 2.78087 R11 3.04309 0.00083 0.00193 0.00065 0.00258 3.04568 R12 3.04375 0.00077 0.00191 0.00060 0.00250 3.04625 R13 1.83667 -0.00027 -0.00006 -0.00011 -0.00017 1.83650 R14 1.83672 -0.00028 -0.00008 -0.00012 -0.00020 1.83653 A1 2.14975 -0.00005 0.00085 -0.00044 0.00041 2.15016 A2 2.17738 0.00006 0.00033 0.00019 0.00051 2.17789 A3 1.95605 -0.00000 -0.00117 0.00026 -0.00091 1.95514 A4 1.84076 0.00010 0.00011 0.00032 0.00044 1.84120 A5 2.15434 0.00014 0.00136 -0.00016 0.00119 2.15553 A6 1.91219 -0.00002 -0.00060 0.00043 -0.00017 1.91201 A7 2.21665 -0.00012 -0.00075 -0.00026 -0.00101 2.21564 A8 2.14672 -0.00004 0.00002 -0.00035 -0.00033 2.14639 A9 2.07425 0.00003 0.00027 0.00007 0.00035 2.07460 A10 2.06221 0.00001 -0.00029 0.00028 -0.00002 2.06220 A11 2.23529 0.00005 0.00090 0.00039 0.00129 2.23657 A12 1.93799 0.00024 0.00468 0.00067 0.00534 1.94333 A13 1.83482 -0.00018 -0.00251 -0.00034 -0.00290 1.83191 A14 1.83466 -0.00018 -0.00260 -0.00024 -0.00289 1.83176 A15 2.04833 -0.00015 -0.00330 -0.00015 -0.00341 2.04491 A16 2.04880 -0.00015 -0.00325 -0.00014 -0.00336 2.04544 A17 1.73211 0.00041 0.00698 0.00010 0.00703 1.73914 A18 1.92104 -0.00000 -0.00129 -0.00117 -0.00246 1.91858 A19 1.92213 0.00000 -0.00133 -0.00109 -0.00242 1.91971 D1 0.00495 -0.00002 -0.00059 -0.00048 -0.00108 0.00387 D2 -3.13535 -0.00002 -0.00060 -0.00063 -0.00123 -3.13659 D3 -3.11238 -0.00008 -0.00155 -0.00349 -0.00504 -3.11742 D4 0.02377 -0.00006 -0.00162 -0.00251 -0.00413 0.01964 D5 0.02790 -0.00008 -0.00153 -0.00335 -0.00488 0.02302 D6 -3.11914 -0.00006 -0.00161 -0.00236 -0.00397 -3.12311 D7 3.13564 0.00002 0.00015 0.00102 0.00117 3.13681 D8 -0.00635 0.00002 0.00077 -0.00002 0.00075 -0.00559 D9 0.00046 -0.00000 0.00024 -0.00014 0.00010 0.00056 D10 -3.14152 -0.00000 0.00086 -0.00119 -0.00032 3.14134 D11 3.13665 0.00003 0.00113 0.00049 0.00163 3.13828 D12 -0.01063 0.00005 0.00106 0.00153 0.00259 -0.00804 D13 -3.13495 -0.00000 0.00121 -0.00027 0.00094 -3.13401 D14 -0.90295 -0.00017 -0.00163 -0.00026 -0.00193 -0.90488 D15 0.91576 0.00016 0.00406 -0.00035 0.00374 0.91950 D16 -1.76957 -0.00007 -0.04096 -0.00096 -0.04189 -1.81145 D17 0.39394 -0.00001 -0.03907 -0.00046 -0.03951 0.35443 D18 2.61950 0.00003 -0.03971 -0.00065 -0.04041 2.57909 D19 1.74178 0.00005 0.04015 0.00064 0.04076 1.78254 D20 -0.42192 -0.00001 0.03831 0.00005 0.03835 -0.38358 D21 -2.64716 -0.00005 0.03898 0.00025 0.03928 -2.60789 Item Value Threshold Converged? Maximum Force 0.001358 0.002500 YES RMS Force 0.000274 0.001667 YES Maximum Displacement 0.038693 0.010000 NO RMS Displacement 0.011534 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.208448 0.000000 3 O 1.357429 2.258129 0.000000 4 C 1.497551 2.401629 2.368477 0.000000 5 C 2.496786 3.603517 2.747614 1.335465 0.000000 6 O 2.351429 2.666561 3.554998 1.379745 2.429451 7 P 3.940261 4.266138 5.049745 2.701296 3.190838 8 O 4.850454 4.835460 6.105019 3.884191 4.597941 9 O 4.492515 5.040793 5.371477 3.140957 3.162670 10 O 4.497457 5.033156 5.389722 3.147130 3.169390 11 H 1.870937 2.280622 0.975041 3.188864 3.712585 12 H 3.496043 4.521782 3.829470 2.128260 1.082607 13 H 2.701212 3.906200 2.385232 2.085387 1.081858 14 H 5.014115 5.417664 5.949854 3.808175 3.978573 15 H 5.002412 5.387186 5.956920 3.800741 3.974289 6 7 8 9 10 6 O 0.000000 7 P 1.621554 0.000000 8 O 2.555783 1.471571 0.000000 9 O 2.564450 1.611703 2.632252 0.000000 10 O 2.564544 1.612006 2.632938 2.463082 0.000000 11 H 4.219445 5.790401 6.716495 6.198493 6.211675 12 H 2.760953 2.926491 4.397976 2.627101 2.630341 13 H 3.379842 4.270368 5.664280 4.154961 4.164112 14 H 3.089996 2.147015 2.672489 0.971831 3.273274 15 H 3.077659 2.148076 2.679153 3.280327 0.971847 11 12 13 14 15 11 H 0.000000 12 H 4.795190 0.000000 13 H 3.341177 1.856816 0.000000 14 H 6.712266 3.534115 4.934658 0.000000 15 H 6.711366 3.530618 4.932773 3.975973 0.000000 Framework group C1[X(C3H5O6P)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.313027 -0.380169 0.000095 2 8 0 -2.415653 -1.584175 0.013714 3 8 0 -3.381681 0.456624 -0.019112 4 6 0 -1.015022 0.366711 0.003768 5 6 0 -0.931491 1.699511 0.015313 6 8 0 0.033626 -0.529957 -0.000577 7 15 0 1.623626 -0.211634 -0.003212 8 8 0 2.417850 -1.450386 -0.018219 9 8 0 1.840172 0.816138 -1.225660 10 8 0 1.848756 0.792864 1.237298 11 1 0 -4.166076 -0.122525 -0.015202 12 1 0 0.011751 2.230816 0.022227 13 1 0 -1.844406 2.280028 0.017164 14 1 0 2.233671 0.351617 -1.983178 15 1 0 2.223352 0.309389 1.992557 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4234085 0.6879520 0.6087750 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 678.3638965737 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -910.081503353 A.U. after 11 cycles Convg = 0.6937D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000503965 RMS 0.000130413 Step number 13 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 9.96D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00112 0.02156 0.02762 0.02768 0.02818 Eigenvalues --- 0.03548 0.03926 0.04981 0.05260 0.05503 Eigenvalues --- 0.14073 0.14330 0.15231 0.15890 0.16000 Eigenvalues --- 0.16009 0.16402 0.17403 0.18439 0.21469 Eigenvalues --- 0.23760 0.24988 0.25088 0.26104 0.27916 Eigenvalues --- 0.46458 0.49144 0.49954 0.52744 0.56028 Eigenvalues --- 0.69855 0.72097 0.76950 0.77647 0.83453 Eigenvalues --- 0.94478 0.96326 0.99800 1.022101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.84686 -1.41089 0.53229 -0.00989 0.03402 DIIS coeff's: 0.07792 -0.15030 0.03360 0.04370 0.01031 DIIS coeff's: -0.01629 0.01443 -0.00577 Cosine: 0.723 > 0.500 Length: 2.341 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00359835 RMS(Int)= 0.00001885 Iteration 2 RMS(Cart)= 0.00001220 RMS(Int)= 0.00001442 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001442 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28364 0.00013 0.00016 0.00014 0.00030 2.28394 R2 2.56517 -0.00048 -0.00068 -0.00030 -0.00098 2.56419 R3 2.82996 -0.00050 -0.00181 -0.00011 -0.00192 2.82804 R4 1.84256 -0.00013 -0.00073 0.00015 -0.00058 1.84198 R5 2.52366 0.00004 0.00015 -0.00004 0.00011 2.52378 R6 2.60734 -0.00002 -0.00033 0.00003 -0.00030 2.60704 R7 2.04583 0.00001 -0.00006 0.00003 -0.00003 2.04580 R8 2.04441 0.00002 -0.00004 -0.00003 -0.00007 2.04435 R9 3.06429 -0.00048 -0.00255 -0.00010 -0.00265 3.06164 R10 2.78087 -0.00008 0.00009 -0.00011 -0.00002 2.78084 R11 3.04568 0.00019 0.00019 0.00013 0.00032 3.04600 R12 3.04625 0.00014 0.00013 0.00008 0.00022 3.04647 R13 1.83650 -0.00017 -0.00062 0.00006 -0.00056 1.83593 R14 1.83653 -0.00017 -0.00063 0.00006 -0.00057 1.83595 A1 2.15016 -0.00009 -0.00062 0.00016 -0.00046 2.14970 A2 2.17789 0.00001 0.00021 -0.00023 -0.00001 2.17788 A3 1.95514 0.00008 0.00039 0.00007 0.00047 1.95561 A4 1.84120 0.00002 0.00048 -0.00010 0.00038 1.84158 A5 2.15553 0.00004 0.00015 0.00028 0.00044 2.15596 A6 1.91201 0.00001 0.00063 -0.00025 0.00039 1.91240 A7 2.21564 -0.00005 -0.00078 -0.00004 -0.00082 2.21482 A8 2.14639 -0.00001 -0.00047 0.00018 -0.00028 2.14611 A9 2.07460 -0.00000 0.00046 -0.00026 0.00020 2.07480 A10 2.06220 0.00001 0.00001 0.00007 0.00008 2.06228 A11 2.23657 0.00008 0.00158 -0.00004 0.00153 2.23811 A12 1.94333 0.00002 0.00137 0.00011 0.00147 1.94480 A13 1.83191 -0.00000 -0.00074 0.00013 -0.00057 1.83134 A14 1.83176 -0.00000 -0.00071 0.00012 -0.00055 1.83121 A15 2.04491 -0.00003 -0.00104 -0.00013 -0.00119 2.04373 A16 2.04544 -0.00003 -0.00103 -0.00010 -0.00115 2.04429 A17 1.73914 0.00006 0.00208 -0.00009 0.00203 1.74117 A18 1.91858 -0.00000 0.00010 -0.00013 -0.00003 1.91854 A19 1.91971 0.00000 0.00013 -0.00012 0.00001 1.91972 D1 0.00387 -0.00001 -0.00047 -0.00041 -0.00088 0.00300 D2 -3.13659 -0.00002 -0.00063 -0.00053 -0.00115 -3.13774 D3 -3.11742 -0.00006 -0.00372 -0.00212 -0.00584 -3.12326 D4 0.01964 -0.00005 -0.00288 -0.00210 -0.00498 0.01466 D5 0.02302 -0.00006 -0.00356 -0.00200 -0.00556 0.01746 D6 -3.12311 -0.00005 -0.00272 -0.00198 -0.00470 -3.12781 D7 3.13681 0.00001 0.00092 -0.00002 0.00089 3.13770 D8 -0.00559 0.00002 0.00026 0.00152 0.00178 -0.00381 D9 0.00056 -0.00000 -0.00007 -0.00005 -0.00012 0.00044 D10 3.14134 0.00001 -0.00073 0.00149 0.00077 -3.14108 D11 3.13828 0.00002 0.00084 0.00061 0.00145 3.13973 D12 -0.00804 0.00003 0.00171 0.00064 0.00235 -0.00569 D13 -3.13401 -0.00002 0.00003 -0.00049 -0.00046 -3.13447 D14 -0.90488 -0.00005 -0.00094 -0.00049 -0.00140 -0.90628 D15 0.91950 0.00001 0.00096 -0.00050 0.00042 0.91992 D16 -1.81145 -0.00000 -0.00856 -0.00036 -0.00895 -1.82041 D17 0.35443 -0.00000 -0.00806 -0.00021 -0.00828 0.34615 D18 2.57909 -0.00002 -0.00844 -0.00049 -0.00889 2.57020 D19 1.78254 -0.00002 0.00809 -0.00000 0.00811 1.79065 D20 -0.38358 -0.00002 0.00756 -0.00017 0.00740 -0.37618 D21 -2.60789 -0.00000 0.00794 0.00013 0.00803 -2.59985 Item Value Threshold Converged? Maximum Force 0.000504 0.002500 YES RMS Force 0.000130 0.001667 YES Maximum Displacement 0.010623 0.010000 NO RMS Displacement 0.003596 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.208609 0.000000 3 O 1.356909 2.257525 0.000000 4 C 1.496535 2.400834 2.367567 0.000000 5 C 2.496219 3.603138 2.747430 1.335524 0.000000 6 O 2.350773 2.665982 3.554156 1.379584 2.428862 7 P 3.938507 4.263893 5.048290 2.700867 3.190699 8 O 4.849624 4.834078 6.104185 3.884464 4.598145 9 O 4.491520 5.038136 5.372491 3.140974 3.162661 10 O 4.495169 5.031318 5.386692 3.146727 3.170437 11 H 1.870531 2.280031 0.974736 3.187717 3.712142 12 H 3.495217 4.521007 3.829304 2.128137 1.082589 13 H 2.701307 3.906502 2.385880 2.085535 1.081823 14 H 5.018892 5.420157 5.957422 3.812846 3.982179 15 H 5.004837 5.390440 5.958061 3.804479 3.978992 6 7 8 9 10 6 O 0.000000 7 P 1.620152 0.000000 8 O 2.555869 1.471559 0.000000 9 O 2.562906 1.611871 2.631437 0.000000 10 O 2.562976 1.612122 2.632106 2.465408 0.000000 11 H 4.218429 5.788469 6.715211 6.198591 6.208431 12 H 2.759775 2.926294 4.397777 2.626359 2.632854 13 H 3.379484 4.270197 5.664500 4.155445 4.164549 14 H 3.092325 2.146933 2.669890 0.971533 3.272874 15 H 3.079653 2.147974 2.676639 3.280240 0.971545 11 12 13 14 15 11 H 0.000000 12 H 4.794731 0.000000 13 H 3.341561 1.856815 0.000000 14 H 6.719054 3.535109 4.939374 0.000000 15 H 6.712617 3.535443 4.937123 3.971817 0.000000 Framework group C1[X(C3H5O6P)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312169 -0.380112 -0.000131 2 8 0 -2.414047 -1.584377 0.009974 3 8 0 -3.381345 0.455273 -0.014189 4 6 0 -1.015482 0.367023 0.002418 5 6 0 -0.932145 1.699914 0.011432 6 8 0 0.033914 -0.528525 -0.001080 7 15 0 1.622721 -0.211376 -0.002545 8 8 0 2.418075 -1.449403 -0.016240 9 8 0 1.840216 0.814587 -1.226565 10 8 0 1.846736 0.792603 1.238737 11 1 0 -4.165086 -0.124253 -0.011057 12 1 0 0.011155 2.231099 0.016734 13 1 0 -1.845001 2.280456 0.013647 14 1 0 2.241401 0.350731 -1.980067 15 1 0 2.227098 0.310377 1.991520 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4238550 0.6881933 0.6090933 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 678.4769062696 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) SCF Done: E(RB+HF-LYP) = -910.081505859 A.U. after 9 cycles Convg = 0.6519D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000140701 RMS 0.000056842 Step number 14 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.41D+00 RLast= 2.38D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00120 0.01399 0.02761 0.02780 0.02821 Eigenvalues --- 0.03521 0.03917 0.04981 0.05215 0.05487 Eigenvalues --- 0.14279 0.14338 0.15211 0.15930 0.16000 Eigenvalues --- 0.16006 0.16439 0.17553 0.20413 0.21479 Eigenvalues --- 0.23574 0.24989 0.25106 0.26383 0.27561 Eigenvalues --- 0.43370 0.45510 0.49177 0.50555 0.56006 Eigenvalues --- 0.69310 0.70420 0.76950 0.77261 0.83961 Eigenvalues --- 0.88974 0.96423 0.99795 1.020421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.46281 -0.46244 -0.15806 0.22339 -0.09635 DIIS coeff's: 0.02900 0.01151 -0.01438 0.00213 0.00685 DIIS coeff's: 0.00181 -0.00772 0.00144 Cosine: 0.888 > 0.500 Length: 1.571 GDIIS step was calculated using 13 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00201981 RMS(Int)= 0.00000416 Iteration 2 RMS(Cart)= 0.00000306 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000294 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28394 0.00005 0.00003 0.00005 0.00008 2.28402 R2 2.56419 -0.00009 -0.00007 -0.00013 -0.00020 2.56399 R3 2.82804 0.00001 -0.00045 0.00011 -0.00035 2.82769 R4 1.84198 0.00014 0.00012 0.00004 0.00016 1.84215 R5 2.52378 -0.00001 -0.00006 0.00006 -0.00000 2.52377 R6 2.60704 0.00012 0.00029 0.00005 0.00034 2.60737 R7 2.04580 0.00003 0.00024 -0.00014 0.00010 2.04590 R8 2.04435 0.00004 0.00026 -0.00013 0.00013 2.04448 R9 3.06164 0.00014 -0.00020 -0.00002 -0.00023 3.06141 R10 2.78084 -0.00000 -0.00006 0.00003 -0.00003 2.78081 R11 3.04600 0.00013 0.00057 0.00002 0.00059 3.04659 R12 3.04647 0.00011 0.00053 -0.00000 0.00053 3.04700 R13 1.83593 0.00010 0.00002 0.00008 0.00011 1.83604 R14 1.83595 0.00010 0.00002 0.00009 0.00011 1.83606 A1 2.14970 0.00002 -0.00007 0.00005 -0.00002 2.14968 A2 2.17788 -0.00003 0.00006 -0.00013 -0.00007 2.17781 A3 1.95561 0.00000 0.00001 0.00008 0.00009 1.95570 A4 1.84158 -0.00002 -0.00008 0.00000 -0.00008 1.84150 A5 2.15596 -0.00001 0.00010 0.00004 0.00014 2.15610 A6 1.91240 0.00002 0.00003 0.00000 0.00004 1.91244 A7 2.21482 -0.00001 -0.00013 -0.00004 -0.00018 2.21464 A8 2.14611 0.00001 -0.00006 0.00009 0.00002 2.14613 A9 2.07480 -0.00001 -0.00013 0.00002 -0.00011 2.07469 A10 2.06228 0.00001 0.00019 -0.00011 0.00009 2.06236 A11 2.23811 -0.00002 -0.00004 0.00007 0.00002 2.23813 A12 1.94480 -0.00005 0.00027 -0.00019 0.00008 1.94488 A13 1.83134 0.00003 -0.00003 0.00000 -0.00002 1.83132 A14 1.83121 0.00004 -0.00001 0.00004 0.00004 1.83125 A15 2.04373 0.00006 -0.00001 0.00010 0.00008 2.04381 A16 2.04429 0.00006 0.00000 0.00008 0.00008 2.04437 A17 1.74117 -0.00013 -0.00027 -0.00002 -0.00029 1.74088 A18 1.91854 -0.00006 -0.00068 -0.00000 -0.00068 1.91786 A19 1.91972 -0.00006 -0.00065 0.00000 -0.00065 1.91907 D1 0.00300 -0.00001 -0.00038 -0.00036 -0.00074 0.00226 D2 -3.13774 -0.00002 -0.00049 -0.00045 -0.00094 -3.13868 D3 -3.12326 -0.00005 -0.00226 -0.00219 -0.00445 -3.12771 D4 0.01466 -0.00003 -0.00186 -0.00154 -0.00340 0.01126 D5 0.01746 -0.00005 -0.00215 -0.00210 -0.00425 0.01321 D6 -3.12781 -0.00003 -0.00176 -0.00144 -0.00320 -3.13101 D7 3.13770 0.00002 0.00041 0.00088 0.00129 3.13900 D8 -0.00381 0.00000 0.00067 -0.00012 0.00056 -0.00325 D9 0.00044 0.00000 -0.00005 0.00011 0.00006 0.00049 D10 -3.14108 -0.00002 0.00021 -0.00088 -0.00068 3.14143 D11 3.13973 0.00001 0.00043 0.00027 0.00071 3.14044 D12 -0.00569 0.00003 0.00084 0.00095 0.00180 -0.00389 D13 -3.13447 -0.00002 -0.00031 -0.00049 -0.00080 -3.13526 D14 -0.90628 0.00004 -0.00019 -0.00048 -0.00066 -0.90694 D15 0.91992 -0.00009 -0.00048 -0.00049 -0.00097 0.91895 D16 -1.82041 -0.00001 -0.00251 -0.00025 -0.00276 -1.82317 D17 0.34615 -0.00002 -0.00218 -0.00043 -0.00262 0.34353 D18 2.57020 -0.00001 -0.00242 -0.00028 -0.00270 2.56750 D19 1.79065 -0.00000 0.00218 -0.00012 0.00206 1.79271 D20 -0.37618 -0.00000 0.00182 0.00005 0.00187 -0.37430 D21 -2.59985 -0.00001 0.00207 -0.00012 0.00195 -2.59791 Item Value Threshold Converged? Maximum Force 0.000141 0.002500 YES RMS Force 0.000057 0.001667 YES Maximum Displacement 0.007765 0.010000 YES RMS Displacement 0.002020 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2086 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.3569 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.4965 -DE/DX = 0.0 ! ! R4 R(3,11) 0.9747 -DE/DX = 0.0001 ! ! R5 R(4,5) 1.3355 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3796 -DE/DX = 0.0001 ! ! R7 R(5,12) 1.0826 -DE/DX = 0.0 ! ! R8 R(5,13) 1.0818 -DE/DX = 0.0 ! ! R9 R(6,7) 1.6202 -DE/DX = 0.0001 ! ! R10 R(7,8) 1.4716 -DE/DX = 0.0 ! ! R11 R(7,9) 1.6119 -DE/DX = 0.0001 ! ! R12 R(7,10) 1.6121 -DE/DX = 0.0001 ! ! R13 R(9,14) 0.9715 -DE/DX = 0.0001 ! ! R14 R(10,15) 0.9715 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 123.1688 -DE/DX = 0.0 ! ! A2 A(2,1,4) 124.7832 -DE/DX = 0.0 ! ! A3 A(3,1,4) 112.048 -DE/DX = 0.0 ! ! A4 A(1,3,11) 105.5148 -DE/DX = 0.0 ! ! A5 A(1,4,5) 123.5275 -DE/DX = 0.0 ! ! A6 A(1,4,6) 109.5724 -DE/DX = 0.0 ! ! A7 A(5,4,6) 126.8997 -DE/DX = 0.0 ! ! A8 A(4,5,12) 122.9631 -DE/DX = 0.0 ! ! A9 A(4,5,13) 118.8773 -DE/DX = 0.0 ! ! A10 A(12,5,13) 118.1597 -DE/DX = 0.0 ! ! A11 A(4,6,7) 128.2341 -DE/DX = 0.0 ! ! A12 A(6,7,8) 111.429 -DE/DX = 0.0 ! ! A13 A(6,7,9) 104.9281 -DE/DX = 0.0 ! ! A14 A(6,7,10) 104.9206 -DE/DX = 0.0 ! ! A15 A(8,7,9) 117.0969 -DE/DX = 0.0001 ! ! A16 A(8,7,10) 117.1292 -DE/DX = 0.0001 ! ! A17 A(9,7,10) 99.7618 -DE/DX = -0.0001 ! ! A18 A(7,9,14) 109.9244 -DE/DX = -0.0001 ! ! A19 A(7,10,15) 109.9918 -DE/DX = -0.0001 ! ! D1 D(2,1,3,11) 0.1716 -DE/DX = 0.0 ! ! D2 D(4,1,3,11) -179.7793 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) -178.9497 -DE/DX = -0.0001 ! ! D4 D(2,1,4,6) 0.8399 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 1.0002 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -179.2102 -DE/DX = 0.0 ! ! D7 D(1,4,5,12) 179.7771 -DE/DX = 0.0 ! ! D8 D(1,4,5,13) -0.2185 -DE/DX = 0.0 ! ! D9 D(6,4,5,12) 0.025 -DE/DX = 0.0 ! ! D10 D(6,4,5,13) 180.0294 -DE/DX = 0.0 ! ! D11 D(1,4,6,7) 179.8933 -DE/DX = 0.0 ! ! D12 D(5,4,6,7) -0.326 -DE/DX = 0.0 ! ! D13 D(4,6,7,8) -179.5916 -DE/DX = 0.0 ! ! D14 D(4,6,7,9) -51.926 -DE/DX = 0.0 ! ! D15 D(4,6,7,10) 52.7076 -DE/DX = -0.0001 ! ! D16 D(6,7,9,14) -104.3017 -DE/DX = 0.0 ! ! D17 D(8,7,9,14) 19.8329 -DE/DX = 0.0 ! ! D18 D(10,7,9,14) 147.2616 -DE/DX = 0.0 ! ! D19 D(6,7,10,15) 102.5968 -DE/DX = 0.0 ! ! D20 D(8,7,10,15) -21.5535 -DE/DX = 0.0 ! ! D21 D(9,7,10,15) -148.9606 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.208609 0.000000 3 O 1.356909 2.257525 0.000000 4 C 1.496535 2.400834 2.367567 0.000000 5 C 2.496219 3.603138 2.747430 1.335524 0.000000 6 O 2.350773 2.665982 3.554156 1.379584 2.428862 7 P 3.938507 4.263893 5.048290 2.700867 3.190699 8 O 4.849624 4.834078 6.104185 3.884464 4.598145 9 O 4.491520 5.038136 5.372491 3.140974 3.162661 10 O 4.495169 5.031318 5.386692 3.146727 3.170437 11 H 1.870531 2.280031 0.974736 3.187717 3.712142 12 H 3.495217 4.521007 3.829304 2.128137 1.082589 13 H 2.701307 3.906502 2.385880 2.085535 1.081823 14 H 5.018892 5.420157 5.957422 3.812846 3.982179 15 H 5.004837 5.390440 5.958061 3.804479 3.978992 6 7 8 9 10 6 O 0.000000 7 P 1.620152 0.000000 8 O 2.555869 1.471559 0.000000 9 O 2.562906 1.611871 2.631437 0.000000 10 O 2.562976 1.612122 2.632106 2.465408 0.000000 11 H 4.218429 5.788469 6.715211 6.198591 6.208431 12 H 2.759775 2.926294 4.397777 2.626359 2.632854 13 H 3.379484 4.270197 5.664500 4.155445 4.164549 14 H 3.092325 2.146933 2.669890 0.971533 3.272874 15 H 3.079653 2.147974 2.676639 3.280240 0.971545 11 12 13 14 15 11 H 0.000000 12 H 4.794731 0.000000 13 H 3.341561 1.856815 0.000000 14 H 6.719054 3.535109 4.939374 0.000000 15 H 6.712617 3.535443 4.937123 3.971817 0.000000 Framework group C1[X(C3H5O6P)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312169 -0.380112 -0.000131 2 8 0 -2.414047 -1.584377 0.009974 3 8 0 -3.381345 0.455273 -0.014189 4 6 0 -1.015482 0.367023 0.002418 5 6 0 -0.932145 1.699914 0.011432 6 8 0 0.033914 -0.528525 -0.001080 7 15 0 1.622721 -0.211376 -0.002545 8 8 0 2.418075 -1.449403 -0.016240 9 8 0 1.840216 0.814587 -1.226565 10 8 0 1.846736 0.792603 1.238737 11 1 0 -4.165086 -0.124253 -0.011057 12 1 0 0.011155 2.231099 0.016734 13 1 0 -1.845001 2.280456 0.013647 14 1 0 2.241401 0.350731 -1.980067 15 1 0 2.227098 0.310377 1.991520 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4238550 0.6881933 0.6090933 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.26497 -19.20877 -19.20739 -19.20606 -19.20601 Alpha occ. eigenvalues -- -19.14980 -19.12799 -10.33508 -10.28302 -10.20880 Alpha occ. eigenvalues -- -6.71008 -4.87419 -4.87369 -4.87202 -1.12484 Alpha occ. eigenvalues -- -1.11450 -1.06777 -1.05589 -1.02506 -0.98012 Alpha occ. eigenvalues -- -0.80365 -0.69696 -0.66139 -0.62121 -0.55200 Alpha occ. eigenvalues -- -0.53518 -0.51261 -0.49077 -0.47553 -0.47123 Alpha occ. eigenvalues -- -0.45473 -0.44161 -0.42000 -0.41749 -0.40835 Alpha occ. eigenvalues -- -0.38415 -0.36438 -0.35585 -0.32811 -0.31416 Alpha occ. eigenvalues -- -0.31262 -0.28770 -0.27122 Alpha virt. eigenvalues -- -0.05193 0.02008 0.06260 0.06464 0.08296 Alpha virt. eigenvalues -- 0.08439 0.12195 0.14727 0.15098 0.15191 Alpha virt. eigenvalues -- 0.16901 0.23051 0.26183 0.28468 0.30948 Alpha virt. eigenvalues -- 0.33511 0.34504 0.34606 0.37201 0.41792 Alpha virt. eigenvalues -- 0.50907 0.54051 0.56803 0.57168 0.59640 Alpha virt. eigenvalues -- 0.62388 0.63855 0.66123 0.67560 0.70538 Alpha virt. eigenvalues -- 0.72950 0.75598 0.77166 0.77876 0.81618 Alpha virt. eigenvalues -- 0.83657 0.87394 0.89280 0.89463 0.90836 Alpha virt. eigenvalues -- 0.92145 0.93315 0.93767 0.95634 0.97212 Alpha virt. eigenvalues -- 0.97962 0.99082 1.01174 1.03404 1.05383 Alpha virt. eigenvalues -- 1.06751 1.10923 1.11581 1.18163 1.18764 Alpha virt. eigenvalues -- 1.21007 1.22309 1.27602 1.27911 1.29732 Alpha virt. eigenvalues -- 1.29885 1.38596 1.38717 1.42953 1.47155 Alpha virt. eigenvalues -- 1.53676 1.59235 1.63007 1.63358 1.68669 Alpha virt. eigenvalues -- 1.68938 1.70061 1.71359 1.73397 1.74332 Alpha virt. eigenvalues -- 1.77584 1.79086 1.79988 1.80695 1.81807 Alpha virt. eigenvalues -- 1.87376 1.89424 1.90074 1.93652 1.97973 Alpha virt. eigenvalues -- 1.99358 2.01764 2.04803 2.08608 2.13528 Alpha virt. eigenvalues -- 2.17561 2.21205 2.22095 2.31338 2.35507 Alpha virt. eigenvalues -- 2.38341 2.39250 2.40827 2.46615 2.51771 Alpha virt. eigenvalues -- 2.54850 2.63121 2.64481 2.65674 2.66060 Alpha virt. eigenvalues -- 2.75378 2.83798 2.92078 2.94711 3.11944 Alpha virt. eigenvalues -- 3.19662 3.48483 3.59026 3.76045 3.81788 Alpha virt. eigenvalues -- 4.00586 4.06606 4.15438 4.16380 4.37609 Alpha virt. eigenvalues -- 4.70451 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.545188 2 O -0.441145 3 O -0.582547 4 C 0.345000 5 C -0.388815 6 O -0.532244 7 P 1.177258 8 O -0.523317 9 O -0.653697 10 O -0.653233 11 H 0.418090 12 H 0.197505 13 H 0.191327 14 H 0.450409 15 H 0.450222 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.545188 2 O -0.441145 3 O -0.164457 4 C 0.345000 5 C 0.000017 6 O -0.532244 7 P 1.177258 8 O -0.523317 9 O -0.203288 10 O -0.203011 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1798.6889 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7939 Y= 3.1750 Z= 0.0215 Tot= 3.2728 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C3H5O6P1\MILO\17-Jan-2007\0\\# T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\phosphoenolpyruvic_acid_3374\\0,1\C, 1.5136634721,-1.7877576576,-0.0579346551\O,0.8102751973,-2.7700850322, -0.0897591853\O,2.8693509046,-1.8452192592,-0.0544121569\C,1.011005707 4,-0.3786947072,-0.0193005268\C,1.8117863614,0.6900282289,-0.004927758 6\O,-0.3685192411,-0.3803140483,-0.0066885534\P,-1.3723394348,0.890689 5047,0.0355785333\O,-2.7804797595,0.4634964223,0.0471506613\O,-0.86452 55892,1.7796451908,1.2805732238\O,-0.9001011272,1.8333297566,-1.183993 8565\H,3.0901733074,-2.7941354187,-0.0844988718\H,1.4380986709,1.70578 34137,0.0195309745\H,2.8831209692,0.5403471275,-0.0182756507\H,-1.4657 04086,1.666365782,2.0353109488\H,-1.5073336635,1.7330171003,-1.9357288 216\\Version=IA64L-G03RevC.02\State=1-A\HF=-910.0815059\RMSD=6.519e-09 \RMSF=8.800e-05\Dipole=1.0476899,0.7485194,0.0047005\PG=C01 [X(C3H5O6P 1)]\\@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 14 minutes 8.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 17 19:38:13 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-14263.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 15235. 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 17-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ---------------------------- phosphoenolpyruvic_acid_3374 ---------------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,1.5136634721,-1.7877576576,-0.0579346551 O,0,0.8102751973,-2.7700850322,-0.0897591853 O,0,2.8693509046,-1.8452192592,-0.0544121569 C,0,1.0110057074,-0.3786947072,-0.0193005268 C,0,1.8117863614,0.6900282289,-0.0049277586 O,0,-0.3685192411,-0.3803140483,-0.0066885534 P,0,-1.3723394348,0.8906895047,0.0355785333 O,0,-2.7804797595,0.4634964223,0.0471506613 O,0,-0.8645255892,1.7796451908,1.2805732238 O,0,-0.9001011272,1.8333297566,-1.1839938565 H,0,3.0901733074,-2.7941354187,-0.0844988718 H,0,1.4380986709,1.7057834137,0.0195309745 H,0,2.8831209692,0.5403471275,-0.0182756507 H,0,-1.465704086,1.666365782,2.0353109488 H,0,-1.5073336635,1.7330171003,-1.9357288216 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.208609 0.000000 3 O 1.356909 2.257525 0.000000 4 C 1.496535 2.400834 2.367567 0.000000 5 C 2.496219 3.603138 2.747430 1.335524 0.000000 6 O 2.350773 2.665982 3.554156 1.379584 2.428862 7 P 3.938507 4.263893 5.048290 2.700867 3.190699 8 O 4.849624 4.834078 6.104185 3.884464 4.598145 9 O 4.491520 5.038136 5.372491 3.140974 3.162661 10 O 4.495169 5.031318 5.386692 3.146727 3.170437 11 H 1.870531 2.280031 0.974736 3.187717 3.712142 12 H 3.495217 4.521007 3.829304 2.128137 1.082589 13 H 2.701307 3.906502 2.385880 2.085535 1.081823 14 H 5.018892 5.420157 5.957422 3.812846 3.982179 15 H 5.004837 5.390440 5.958061 3.804479 3.978992 6 7 8 9 10 6 O 0.000000 7 P 1.620152 0.000000 8 O 2.555869 1.471559 0.000000 9 O 2.562906 1.611871 2.631437 0.000000 10 O 2.562976 1.612122 2.632106 2.465408 0.000000 11 H 4.218429 5.788469 6.715211 6.198591 6.208431 12 H 2.759775 2.926294 4.397777 2.626359 2.632854 13 H 3.379484 4.270197 5.664500 4.155445 4.164549 14 H 3.092325 2.146933 2.669890 0.971533 3.272874 15 H 3.079653 2.147974 2.676639 3.280240 0.971545 11 12 13 14 15 11 H 0.000000 12 H 4.794731 0.000000 13 H 3.341561 1.856815 0.000000 14 H 6.719054 3.535109 4.939374 0.000000 15 H 6.712617 3.535443 4.937123 3.971817 0.000000 Framework group C1[X(C3H5O6P)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312169 -0.380112 -0.000131 2 8 0 -2.414047 -1.584377 0.009974 3 8 0 -3.381345 0.455273 -0.014189 4 6 0 -1.015482 0.367023 0.002418 5 6 0 -0.932145 1.699914 0.011432 6 8 0 0.033914 -0.528525 -0.001080 7 15 0 1.622721 -0.211376 -0.002545 8 8 0 2.418075 -1.449403 -0.016240 9 8 0 1.840216 0.814587 -1.226565 10 8 0 1.846736 0.792603 1.238737 11 1 0 -4.165086 -0.124253 -0.011057 12 1 0 0.011155 2.231099 0.016734 13 1 0 -1.845001 2.280456 0.013647 14 1 0 2.241401 0.350731 -1.980067 15 1 0 2.227098 0.310377 1.991520 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4238550 0.6881933 0.6090933 125 basis functions, 198 primitive gaussians, 125 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 678.4769062696 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) SCF Done: E(RPBE+HF-PBE) = -904.658728362 A.U. after 13 cycles Convg = 0.3738D-08 -V/T = 2.0090 S**2 = 0.0000 NROrb= 125 NOA= 43 NOB= 43 NVA= 82 NVB= 82 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 60.7765 Anisotropy = 71.3433 XX= -27.1369 YX= 1.5549 ZX= -0.9076 XY= 24.0788 YY= 101.1425 ZY= 0.2759 XZ= -1.1405 YZ= 0.3243 ZZ= 108.3241 Eigenvalues: -28.4130 102.4039 108.3387 2 O Isotropic = -61.4030 Anisotropy = 579.9148 XX= -200.3795 YX= -8.7349 ZX= -3.2302 XY= 2.1115 YY= -308.9595 ZY= 5.7409 XZ= -3.4465 YZ= 6.1006 ZZ= 325.1300 Eigenvalues: -309.1138 -200.3021 325.2069 3 O Isotropic = 170.3738 Anisotropy = 173.5776 XX= 204.7144 YX= -61.0124 ZX= 0.7367 XY= -180.1313 YY= 107.4324 ZY= 0.1279 XZ= 1.0841 YZ= 0.1529 ZZ= 198.9745 Eigenvalues: 26.0576 198.9715 286.0922 4 C Isotropic = 75.0541 Anisotropy = 72.8653 XX= -7.2463 YX= 5.4182 ZX= -0.0648 XY= 9.7311 YY= 108.7814 ZY= -0.1852 XZ= 0.0652 YZ= -0.2760 ZZ= 123.6272 Eigenvalues: -7.7387 109.2701 123.6309 5 C Isotropic = 105.6244 Anisotropy = 120.6051 XX= 20.0052 YX= 9.4859 ZX= -0.2533 XY= 13.8141 YY= 110.8451 ZY= -0.4731 XZ= 0.0267 YZ= -0.6814 ZZ= 186.0231 Eigenvalues: 18.5349 112.3107 186.0278 6 O Isotropic = 206.9232 Anisotropy = 54.4521 XX= 208.2104 YX= 2.1693 ZX= -0.0621 XY= -1.6375 YY= 169.3409 ZY= -0.2866 XZ= -0.6612 YZ= -0.5946 ZZ= 243.2182 Eigenvalues: 169.3365 208.2084 243.2246 7 P Isotropic = 443.1359 Anisotropy = 227.9012 XX= 425.4211 YX= -84.9553 ZX= -1.0789 XY= -114.2118 YY= 536.5893 ZY= 1.6360 XZ= -0.9692 YZ= 1.9720 ZZ= 367.3974 Eigenvalues: 366.9571 367.3807 595.0700 8 O Isotropic = 201.3854 Anisotropy = 89.5567 XX= 192.7145 YX= -35.9807 ZX= -0.5175 XY= -38.7272 YY= 240.6698 ZY= 0.7869 XZ= -0.9058 YZ= 0.6298 ZZ= 170.7719 Eigenvalues: 170.7107 172.3556 261.0899 9 O Isotropic = 263.2879 Anisotropy = 94.2729 XX= 232.7968 YX= -6.1505 ZX= 8.0670 XY= 9.1378 YY= 269.9076 ZY= -58.9683 XZ= -13.7343 YZ= -34.4478 ZZ= 287.1593 Eigenvalues: 230.8021 232.9250 326.1365 10 O Isotropic = 262.8658 Anisotropy = 93.9239 XX= 232.9599 YX= -5.6041 ZX= -8.1798 XY= 9.0287 YY= 267.4055 ZY= 58.7149 XZ= 13.7655 YZ= 34.0742 ZZ= 288.2319 Eigenvalues: 230.2068 232.9088 325.4817 11 H Isotropic = 26.7353 Anisotropy = 13.1660 XX= 35.0581 YX= 4.0591 ZX= 0.0008 XY= 1.1575 YY= 20.5429 ZY= 0.0518 XZ= 0.0016 YZ= 0.0467 ZZ= 24.6048 Eigenvalues: 20.0879 24.6053 35.5126 12 H Isotropic = 25.9230 Anisotropy = 7.0694 XX= 24.3769 YX= -2.4816 ZX= -0.0308 XY= -0.6404 YY= 30.2462 ZY= 0.0562 XZ= 0.0009 YZ= 0.0487 ZZ= 23.1459 Eigenvalues: 23.1455 23.9876 30.6359 13 H Isotropic = 25.3377 Anisotropy = 5.0794 XX= 24.7358 YX= 0.2876 ZX= 0.0153 XY= -0.4238 YY= 28.7225 ZY= 0.0349 XZ= 0.0394 YZ= 0.0556 ZZ= 22.5548 Eigenvalues: 22.5541 24.7350 28.7240 14 H Isotropic = 28.9731 Anisotropy = 18.5800 XX= 25.7766 YX= -1.1794 ZX= -6.8766 XY= -1.5399 YY= 23.7626 ZY= 2.7599 XZ= -7.5662 YZ= 2.6336 ZZ= 37.3800 Eigenvalues: 22.3113 23.2483 41.3597 15 H Isotropic = 28.9757 Anisotropy = 18.5453 XX= 25.5459 YX= -1.2332 ZX= 6.6329 XY= -1.5948 YY= 23.8984 ZY= -3.0901 XZ= 7.3285 YZ= -2.9664 ZZ= 37.4829 Eigenvalues: 22.3296 23.2583 41.3392 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.94129 -19.18176 -19.17288 -19.16416 -19.16330 Alpha occ. eigenvalues -- -19.11991 -19.08125 -10.32304 -10.27480 -10.19564 Alpha occ. eigenvalues -- -6.73400 -4.86660 -4.86616 -4.86561 -1.16042 Alpha occ. eigenvalues -- -1.14564 -1.09354 -1.07446 -1.06501 -1.00125 Alpha occ. eigenvalues -- -0.82986 -0.71454 -0.67513 -0.63133 -0.55622 Alpha occ. eigenvalues -- -0.55215 -0.52379 -0.49031 -0.48701 -0.46905 Alpha occ. eigenvalues -- -0.45260 -0.44475 -0.42030 -0.41975 -0.40705 Alpha occ. eigenvalues -- -0.37524 -0.36396 -0.35278 -0.32838 -0.30983 Alpha occ. eigenvalues -- -0.30793 -0.29136 -0.27672 Alpha virt. eigenvalues -- -0.03915 0.05671 0.09241 0.09571 0.11759 Alpha virt. eigenvalues -- 0.11892 0.15306 0.18058 0.18156 0.18868 Alpha virt. eigenvalues -- 0.21330 0.26412 0.31296 0.33417 0.38833 Alpha virt. eigenvalues -- 0.43293 0.47484 0.49061 0.49096 0.56229 Alpha virt. eigenvalues -- 0.66085 0.67050 0.69834 0.73115 0.77845 Alpha virt. eigenvalues -- 0.80875 0.83222 0.85276 0.88054 0.92561 Alpha virt. eigenvalues -- 0.92724 0.96978 0.99786 1.00593 1.02761 Alpha virt. eigenvalues -- 1.05085 1.09086 1.09514 1.22743 1.32704 Alpha virt. eigenvalues -- 1.42968 1.43628 1.46335 1.47665 1.52193 Alpha virt. eigenvalues -- 1.53945 1.53990 1.59592 1.60366 1.60910 Alpha virt. eigenvalues -- 1.63612 1.65409 1.66100 1.66450 1.70251 Alpha virt. eigenvalues -- 1.72179 1.74859 1.80817 1.85892 1.94908 Alpha virt. eigenvalues -- 2.05497 2.06265 2.06693 2.13136 2.13882 Alpha virt. eigenvalues -- 2.18227 2.19493 2.23141 2.27783 2.42443 Alpha virt. eigenvalues -- 2.70320 2.75261 2.77004 2.77056 2.88269 Alpha virt. eigenvalues -- 2.92835 2.97735 3.12250 3.16715 3.21281 Alpha virt. eigenvalues -- 3.43997 3.59510 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.667184 2 O -0.477406 3 O -0.484149 4 C 0.156395 5 C -0.235701 6 O -0.603450 7 P 1.213923 8 O -0.493076 9 O -0.511018 10 O -0.510566 11 H 0.291873 12 H 0.187064 13 H 0.187751 14 H 0.305716 15 H 0.305461 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.667184 2 O -0.477406 3 O -0.192276 4 C 0.156395 5 C 0.139114 6 O -0.603450 7 P 1.213923 8 O -0.493076 9 O -0.205303 10 O -0.205106 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1796.9695 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6614 Y= 2.8739 Z= 0.0235 Tot= 2.9491 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C3H5O6P1\MILO\17-Jan-2007\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\phosphoenolpyruvic_ac id_3374\\0,1\C,0,1.5136634721,-1.7877576576,-0.0579346551\O,0,0.810275 1973,-2.7700850322,-0.0897591853\O,0,2.8693509046,-1.8452192592,-0.054 4121569\C,0,1.0110057074,-0.3786947072,-0.0193005268\C,0,1.8117863614, 0.6900282289,-0.0049277586\O,0,-0.3685192411,-0.3803140483,-0.00668855 34\P,0,-1.3723394348,0.8906895047,0.0355785333\O,0,-2.7804797595,0.463 4964223,0.0471506613\O,0,-0.8645255892,1.7796451908,1.2805732238\O,0,- 0.9001011272,1.8333297566,-1.1839938565\H,0,3.0901733074,-2.7941354187 ,-0.0844988718\H,0,1.4380986709,1.7057834137,0.0195309745\H,0,2.883120 9692,0.5403471275,-0.0182756507\H,0,-1.465704086,1.666365782,2.0353109 488\H,0,-1.5073336635,1.7330171003,-1.9357288216\\Version=IA64L-G03Rev C.02\State=1-A\HF=-904.6587284\RMSD=3.738e-09\Dipole=0.9311902,0.69215 57,0.0031587\PG=C01 [X(C3H5O6P1)]\\@ IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE ON A SUBJECT UNTIL HE WRITES UPON IT. -- CICERO Job cpu time: 0 days 0 hours 0 minutes 36.7 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 17 19:38:53 2007.