Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-19581.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 19582. 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) --------------------------------- ------------------- propionic_acid_3463 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.975 0.0953 -0.5539 C -0.4715 0.0989 -0.516 C -1.0121 0.0974 0.932 O 1.6064 1.1412 -0.561 O 1.5999 -0.9594 -0.5458 H -0.8628 -0.7751 -1.0439 H -0.8607 0.975 -1.0422 H -2.103 0.0967 0.9249 H -0.6756 -0.7905 1.4712 H -0.6762 0.9841 1.4732 H 2.4804 -0.9636 -0.5385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.447 estimate D2E/DX2 ! ! R2 R(1,4) 1.2217 estimate D2E/DX2 ! ! R3 R(1,5) 1.226 estimate D2E/DX2 ! ! R4 R(2,3) 1.5456 estimate D2E/DX2 ! ! R5 R(2,6) 1.0935 estimate D2E/DX2 ! ! R6 R(2,7) 1.0936 estimate D2E/DX2 ! ! R7 R(3,8) 1.0909 estimate D2E/DX2 ! ! R8 R(3,9) 1.0919 estimate D2E/DX2 ! ! R9 R(3,10) 1.0918 estimate D2E/DX2 ! ! R10 R(5,11) 0.8805 estimate D2E/DX2 ! ! A1 A(2,1,4) 120.9742 estimate D2E/DX2 ! ! A2 A(2,1,5) 120.7649 estimate D2E/DX2 ! ! A3 A(4,1,5) 118.236 estimate D2E/DX2 ! ! A4 A(1,2,3) 111.9734 estimate D2E/DX2 ! ! A5 A(1,2,6) 110.0656 estimate D2E/DX2 ! ! A6 A(1,2,7) 110.1917 estimate D2E/DX2 ! ! A7 A(3,2,6) 109.0471 estimate D2E/DX2 ! ! A8 A(3,2,7) 109.0916 estimate D2E/DX2 ! ! A9 A(6,2,7) 106.3009 estimate D2E/DX2 ! ! A10 A(2,3,8) 110.0999 estimate D2E/DX2 ! ! A11 A(2,3,9) 110.8311 estimate D2E/DX2 ! ! A12 A(2,3,10) 110.8548 estimate D2E/DX2 ! ! A13 A(8,3,9) 108.1106 estimate D2E/DX2 ! ! A14 A(8,3,10) 108.144 estimate D2E/DX2 ! ! A15 A(9,3,10) 108.712 estimate D2E/DX2 ! ! A16 A(1,5,11) 120.9214 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -89.6011 estimate D2E/DX2 ! ! D2 D(4,1,2,6) 148.9304 estimate D2E/DX2 ! ! D3 D(4,1,2,7) 32.0122 estimate D2E/DX2 ! ! D4 D(5,1,2,3) 88.5518 estimate D2E/DX2 ! ! D5 D(5,1,2,6) -32.9167 estimate D2E/DX2 ! ! D6 D(5,1,2,7) -149.8349 estimate D2E/DX2 ! ! D7 D(2,1,5,11) -177.7008 estimate D2E/DX2 ! ! D8 D(4,1,5,11) 0.5016 estimate D2E/DX2 ! ! D9 D(1,2,3,8) -179.8051 estimate D2E/DX2 ! ! D10 D(1,2,3,9) -60.2407 estimate D2E/DX2 ! ! D11 D(1,2,3,10) 60.574 estimate D2E/DX2 ! ! D12 D(6,2,3,8) -57.7522 estimate D2E/DX2 ! ! D13 D(6,2,3,9) 61.8121 estimate D2E/DX2 ! ! D14 D(6,2,3,10) -177.3732 estimate D2E/DX2 ! ! D15 D(7,2,3,8) 57.9515 estimate D2E/DX2 ! ! D16 D(7,2,3,9) 177.5158 estimate D2E/DX2 ! ! D17 D(7,2,3,10) -61.6695 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 53 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447001 0.000000 3 C 2.481223 1.545624 0.000000 4 O 1.221730 2.325098 3.189845 0.000000 5 O 1.225952 2.326281 3.181708 2.100665 0.000000 6 H 2.091699 1.093467 2.165116 3.162649 2.519318 7 H 2.093347 1.093579 2.165772 2.519079 3.169049 8 H 3.414811 2.176692 1.090923 4.130197 4.121865 9 H 2.758650 2.186699 1.091941 3.615083 3.045442 10 H 2.761442 2.186869 1.091771 3.061521 3.610289 11 H 1.840580 3.137376 3.935181 2.279159 0.880540 6 7 8 9 10 6 H 0.000000 7 H 1.750102 0.000000 8 H 2.484815 2.486806 0.000000 9 H 2.522104 3.077082 1.767212 0.000000 10 H 3.076588 2.522174 1.767447 1.774601 0.000000 11 H 3.386436 3.895489 4.926797 3.745557 4.219549 11 11 H 0.000000 Framework group C1[X(C3H6O2)] Deg. of freedom 27 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.573512 0.060522 0.117332 2 6 0 0.763421 0.032557 0.670180 3 6 0 1.842262 -0.081146 -0.430786 4 8 0 -1.104382 1.116758 -0.191158 5 8 0 -1.190342 -0.979459 -0.084948 6 1 0 0.866810 -0.809971 1.359475 7 1 0 0.947260 0.935405 1.259233 8 1 0 2.835954 -0.103143 0.018888 9 1 0 1.711269 -0.997726 -1.009628 10 1 0 1.795450 0.772010 -1.110416 11 1 0 -1.991971 -0.966566 -0.449060 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3766672 3.9566770 3.3068013 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 183.1516254533 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -268.359028120 A.U. after 14 cycles Convg = 0.5729D-08 -V/T = 2.0065 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19619 -19.10075 -10.30204 -10.19519 -10.18953 Alpha occ. eigenvalues -- -1.16091 -0.99421 -0.79758 -0.70835 -0.63839 Alpha occ. eigenvalues -- -0.50544 -0.47718 -0.47132 -0.44413 -0.40206 Alpha occ. eigenvalues -- -0.37506 -0.36241 -0.35463 -0.29662 -0.24662 Alpha virt. eigenvalues -- 0.02680 0.08834 0.11834 0.14648 0.14932 Alpha virt. eigenvalues -- 0.17153 0.17783 0.22335 0.27889 0.33333 Alpha virt. eigenvalues -- 0.39015 0.51845 0.53521 0.54602 0.59735 Alpha virt. eigenvalues -- 0.60697 0.63336 0.66502 0.71792 0.76269 Alpha virt. eigenvalues -- 0.80549 0.84651 0.86695 0.88044 0.88516 Alpha virt. eigenvalues -- 0.93357 0.94701 0.96338 0.97087 1.01808 Alpha virt. eigenvalues -- 1.07295 1.08841 1.14654 1.26815 1.36927 Alpha virt. eigenvalues -- 1.41142 1.42904 1.59292 1.63522 1.65619 Alpha virt. eigenvalues -- 1.72711 1.77314 1.81990 1.84873 1.92159 Alpha virt. eigenvalues -- 1.92891 1.96835 2.05670 2.07786 2.16852 Alpha virt. eigenvalues -- 2.21384 2.25783 2.28863 2.32403 2.46309 Alpha virt. eigenvalues -- 2.62328 2.68974 2.70136 2.85689 2.95427 Alpha virt. eigenvalues -- 3.00656 3.18332 3.93012 4.12653 4.14206 Alpha virt. eigenvalues -- 4.30658 4.54793 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.519058 2 C -0.322585 3 C -0.456578 4 O -0.502794 5 O -0.469945 6 H 0.151488 7 H 0.180731 8 H 0.157806 9 H 0.157977 10 H 0.171932 11 H 0.412908 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.519058 2 C 0.009635 3 C 0.031137 4 O -0.502794 5 O -0.057036 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 417.4469 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6293 Y= -2.1956 Z= 0.1852 Tot= 2.2915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.143671085 RMS 0.030409165 Step number 1 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.01467 0.02076 0.03994 0.04319 Eigenvalues --- 0.05449 0.05549 0.05564 0.09508 0.12887 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21918 Eigenvalues --- 0.24995 0.25000 0.28026 0.34402 0.34415 Eigenvalues --- 0.34589 0.34609 0.34706 0.38641 0.76783 Eigenvalues --- 0.92794 0.946211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Quadratic step=3.951D-01 exceeds max=3.000D-01 adjusted using Lamda=-7.746D-02. Angle between NR and scaled steps= 15.36 degrees. Angle between quadratic step and forces= 28.85 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03843649 RMS(Int)= 0.00220350 Iteration 2 RMS(Cart)= 0.00351711 RMS(Int)= 0.00005382 Iteration 3 RMS(Cart)= 0.00000680 RMS(Int)= 0.00005335 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73444 0.04018 0.00000 0.08661 0.08661 2.82105 R2 2.30873 0.02337 0.00000 0.02283 0.02283 2.33157 R3 2.31671 0.14367 0.00000 0.14290 0.14290 2.45961 R4 2.92081 -0.00087 0.00000 -0.00242 -0.00242 2.91839 R5 2.06635 0.00368 0.00000 0.00872 0.00872 2.07508 R6 2.06656 -0.00128 0.00000 -0.00304 -0.00304 2.06353 R7 2.06155 0.00226 0.00000 0.00533 0.00533 2.06688 R8 2.06347 0.00223 0.00000 0.00527 0.00527 2.06874 R9 2.06315 0.00171 0.00000 0.00404 0.00404 2.06719 R10 1.66398 0.11620 0.00000 0.13746 0.13746 1.80144 A1 2.11140 0.00209 0.00000 0.00636 0.00636 2.11776 A2 2.10775 -0.03497 0.00000 -0.10682 -0.10682 2.00093 A3 2.06361 0.03286 0.00000 0.10032 0.10032 2.16392 A4 1.95430 -0.00045 0.00000 -0.00351 -0.00354 1.95076 A5 1.92101 0.00233 0.00000 0.01246 0.01250 1.93351 A6 1.92321 -0.00427 0.00000 -0.02564 -0.02561 1.89760 A7 1.90323 -0.00164 0.00000 -0.00507 -0.00508 1.89815 A8 1.90401 0.00256 0.00000 0.01041 0.01029 1.91430 A9 1.85530 0.00160 0.00000 0.01232 0.01237 1.86767 A10 1.92161 -0.00001 0.00000 0.00042 0.00042 1.92203 A11 1.93437 0.00115 0.00000 0.00479 0.00479 1.93916 A12 1.93478 -0.00137 0.00000 -0.00617 -0.00617 1.92861 A13 1.88689 -0.00028 0.00000 -0.00036 -0.00037 1.88652 A14 1.88747 0.00075 0.00000 0.00325 0.00325 1.89072 A15 1.89738 -0.00023 0.00000 -0.00185 -0.00184 1.89554 A16 2.11048 -0.03255 0.00000 -0.13706 -0.13706 1.97342 D1 -1.56383 -0.00005 0.00000 0.00479 0.00467 -1.55916 D2 2.59933 0.00072 0.00000 0.00492 0.00483 2.60416 D3 0.55872 -0.00008 0.00000 -0.00227 -0.00223 0.55648 D4 1.54552 -0.00026 0.00000 0.00185 0.00184 1.54736 D5 -0.57450 0.00051 0.00000 0.00198 0.00200 -0.57250 D6 -2.61511 -0.00028 0.00000 -0.00521 -0.00506 -2.62018 D7 -3.10146 0.00038 0.00000 0.00240 0.00256 -3.09890 D8 0.00875 -0.00034 0.00000 -0.00203 -0.00219 0.00656 D9 -3.13819 -0.00198 0.00000 -0.01407 -0.01409 3.13091 D10 -1.05140 -0.00160 0.00000 -0.01119 -0.01121 -1.06261 D11 1.05721 -0.00203 0.00000 -0.01445 -0.01448 1.04274 D12 -1.00797 -0.00047 0.00000 -0.00413 -0.00414 -1.01211 D13 1.07883 -0.00009 0.00000 -0.00126 -0.00126 1.07756 D14 -3.09575 -0.00052 0.00000 -0.00452 -0.00453 -3.10028 D15 1.01144 0.00194 0.00000 0.01349 0.01352 1.02496 D16 3.09824 0.00232 0.00000 0.01636 0.01640 3.11463 D17 -1.07634 0.00189 0.00000 0.01310 0.01313 -1.06321 Item Value Threshold Converged? Maximum Force 0.143671 0.002500 NO RMS Force 0.030409 0.001667 NO Maximum Displacement 0.141635 0.010000 NO RMS Displacement 0.037444 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492834 0.000000 3 C 2.514692 1.544343 0.000000 4 O 1.233811 2.380494 3.234473 0.000000 5 O 1.301571 2.354375 3.190679 2.238665 0.000000 6 H 2.144200 1.098084 2.163637 3.224058 2.508646 7 H 2.113661 1.091971 2.171013 2.550466 3.206920 8 H 3.456340 2.177972 1.093744 4.179131 4.125219 9 H 2.792536 2.191116 1.094732 3.660408 3.028493 10 H 2.774243 2.182878 1.093908 3.085928 3.640075 11 H 1.890814 3.204233 3.986184 2.369255 0.953282 6 7 8 9 10 6 H 0.000000 7 H 1.760602 0.000000 8 H 2.484668 2.500466 0.000000 9 H 2.523905 3.085226 1.771520 0.000000 10 H 3.075835 2.520098 1.773547 1.777431 0.000000 11 H 3.441746 3.958291 4.980998 3.779915 4.269576 11 11 H 0.000000 Framework group C1[X(C3H6O2)] Deg. of freedom 27 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.601279 0.094388 0.108521 2 6 0 0.778768 0.033104 0.674443 3 6 0 1.848450 -0.071826 -0.434505 4 8 0 -1.127207 1.171182 -0.185085 5 8 0 -1.162917 -1.064687 -0.079080 6 1 0 0.885056 -0.826059 1.349964 7 1 0 0.953550 0.931401 1.270191 8 1 0 2.847916 -0.103976 0.008565 9 1 0 1.711198 -0.980167 -1.029918 10 1 0 1.795353 0.793840 -1.101167 11 1 0 -2.027716 -1.000996 -0.475077 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5831787 3.9236058 3.1839366 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.9992582035 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -268.389692275 A.U. after 13 cycles Convg = 0.3315D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.039447958 RMS 0.008507194 Step number 2 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.01467 0.02131 0.03994 0.04367 Eigenvalues --- 0.05455 0.05534 0.05565 0.09473 0.12877 Eigenvalues --- 0.15356 0.16000 0.16000 0.16008 0.21938 Eigenvalues --- 0.24318 0.27503 0.28027 0.34403 0.34441 Eigenvalues --- 0.34594 0.34608 0.34708 0.38254 0.69342 Eigenvalues --- 0.84711 1.013271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.28251 -0.28251 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.02976505 RMS(Int)= 0.00160962 Iteration 2 RMS(Cart)= 0.00180790 RMS(Int)= 0.00013757 Iteration 3 RMS(Cart)= 0.00000341 RMS(Int)= 0.00013755 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013755 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82105 0.01076 0.02447 0.01312 0.03759 2.85864 R2 2.33157 -0.02284 0.00645 -0.03614 -0.02969 2.30187 R3 2.45961 0.03945 0.04037 0.02198 0.06235 2.52196 R4 2.91839 -0.00120 -0.00068 -0.00479 -0.00547 2.91291 R5 2.07508 -0.00077 0.00246 -0.00521 -0.00274 2.07233 R6 2.06353 0.00040 -0.00086 0.00230 0.00144 2.06496 R7 2.06688 0.00046 0.00151 0.00028 0.00178 2.06866 R8 2.06874 0.00020 0.00149 -0.00069 0.00080 2.06955 R9 2.06719 0.00052 0.00114 0.00085 0.00199 2.06918 R10 1.80144 0.02048 0.03883 0.00223 0.04107 1.84251 A1 2.11776 0.01171 0.00180 0.05808 0.05984 2.17760 A2 2.00093 -0.00666 -0.03018 -0.00314 -0.03335 1.96758 A3 2.16392 -0.00506 0.02834 -0.05536 -0.02704 2.13688 A4 1.95076 -0.00093 -0.00100 -0.01055 -0.01163 1.93913 A5 1.93351 -0.00037 0.00353 -0.01189 -0.00823 1.92528 A6 1.89760 -0.00173 -0.00723 -0.02238 -0.02968 1.86792 A7 1.89815 0.00104 -0.00144 0.01889 0.01731 1.91546 A8 1.91430 0.00098 0.00291 0.00367 0.00606 1.92036 A9 1.86767 0.00111 0.00349 0.02385 0.02703 1.89470 A10 1.92203 -0.00013 0.00012 -0.00076 -0.00064 1.92139 A11 1.93916 0.00001 0.00135 -0.00201 -0.00066 1.93850 A12 1.92861 0.00044 -0.00174 0.00564 0.00389 1.93250 A13 1.88652 0.00011 -0.00010 0.00100 0.00089 1.88741 A14 1.89072 -0.00008 0.00092 -0.00085 0.00007 1.89079 A15 1.89554 -0.00036 -0.00052 -0.00313 -0.00365 1.89189 A16 1.97342 -0.01645 -0.03872 -0.08512 -0.12384 1.84958 D1 -1.55916 0.00054 0.00132 0.01639 0.01765 -1.54151 D2 2.60416 0.00011 0.00137 0.00784 0.00926 2.61342 D3 0.55648 0.00001 -0.00063 -0.00080 -0.00117 0.55532 D4 1.54736 0.00016 0.00052 0.00238 0.00266 1.55002 D5 -0.57250 -0.00027 0.00057 -0.00618 -0.00573 -0.57823 D6 -2.62018 -0.00037 -0.00143 -0.01482 -0.01615 -2.63633 D7 -3.09890 0.00006 0.00072 0.00752 0.00797 -3.09094 D8 0.00656 0.00005 -0.00062 -0.00429 -0.00463 0.00193 D9 3.13091 -0.00062 -0.00398 -0.02726 -0.03123 3.09967 D10 -1.06261 -0.00057 -0.00317 -0.02779 -0.03096 -1.09357 D11 1.04274 -0.00072 -0.00409 -0.02930 -0.03339 1.00935 D12 -1.01211 -0.00098 -0.00117 -0.03615 -0.03745 -1.04955 D13 1.07756 -0.00093 -0.00036 -0.03668 -0.03717 1.04039 D14 -3.10028 -0.00108 -0.00128 -0.03819 -0.03960 -3.13987 D15 1.02496 0.00150 0.00382 0.00533 0.00928 1.03424 D16 3.11463 0.00155 0.00463 0.00479 0.00955 3.12418 D17 -1.06321 0.00140 0.00371 0.00329 0.00713 -1.05608 Item Value Threshold Converged? Maximum Force 0.039448 0.002500 NO RMS Force 0.008507 0.001667 NO Maximum Displacement 0.135094 0.010000 NO RMS Displacement 0.030101 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512725 0.000000 3 C 2.518647 1.541447 0.000000 4 O 1.218100 2.423559 3.258170 0.000000 5 O 1.334566 2.372712 3.191232 2.237987 0.000000 6 H 2.154663 1.096632 2.172778 3.245677 2.501284 7 H 2.109574 1.092732 2.173451 2.589061 3.220637 8 H 3.465524 2.175657 1.094687 4.209068 4.133445 9 H 2.803672 2.188402 1.095157 3.675012 3.022219 10 H 2.760472 2.183931 1.094964 3.100421 3.631105 11 H 1.856848 3.197276 3.964930 2.258007 0.975014 6 7 8 9 10 6 H 0.000000 7 H 1.777483 0.000000 8 H 2.510020 2.506718 0.000000 9 H 2.521615 3.087013 1.773202 0.000000 10 H 3.084745 2.524328 1.775210 1.776299 0.000000 11 H 3.440314 3.927225 4.972857 3.776054 4.213957 11 11 H 0.000000 Framework group C1[X(C3H6O2)] Deg. of freedom 27 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.599065 0.113567 0.118019 2 6 0 0.801658 0.030356 0.683165 3 6 0 1.850642 -0.052124 -0.443284 4 8 0 -1.166825 1.148755 -0.181647 5 8 0 -1.146504 -1.086938 -0.082397 6 1 0 0.895381 -0.841782 1.341339 7 1 0 0.960988 0.933344 1.277547 8 1 0 2.859011 -0.068602 -0.017539 9 1 0 1.717373 -0.961008 -1.039556 10 1 0 1.772290 0.813051 -1.109827 11 1 0 -2.017815 -0.920342 -0.487015 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5667685 3.8744501 3.1610074 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.2575589941 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -268.394242606 A.U. after 12 cycles Convg = 0.8772D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.017327477 RMS 0.002872325 Step number 3 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.16D+00 RLast= 1.98D-01 DXMaxT set to 5.94D-01 Eigenvalues --- 0.00230 0.01467 0.02089 0.03994 0.04497 Eigenvalues --- 0.05446 0.05451 0.05553 0.09402 0.12733 Eigenvalues --- 0.15953 0.16000 0.16003 0.16334 0.21957 Eigenvalues --- 0.23514 0.27555 0.28010 0.34368 0.34406 Eigenvalues --- 0.34594 0.34614 0.34711 0.38024 0.57831 Eigenvalues --- 0.83316 1.019901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.10195 -0.04763 -0.05431 Cosine: 0.989 > 0.840 Length: 0.913 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.01136632 RMS(Int)= 0.00012314 Iteration 2 RMS(Cart)= 0.00013893 RMS(Int)= 0.00004101 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004101 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85864 0.00015 0.00854 -0.00375 0.00479 2.86343 R2 2.30187 -0.00658 -0.00179 -0.00828 -0.01007 2.29181 R3 2.52196 0.01733 0.01412 0.01437 0.02849 2.55045 R4 2.91291 -0.00054 -0.00069 -0.00195 -0.00264 2.91027 R5 2.07233 -0.00125 0.00019 -0.00434 -0.00415 2.06819 R6 2.06496 0.00051 -0.00002 0.00176 0.00174 2.06671 R7 2.06866 -0.00007 0.00047 -0.00047 -0.00000 2.06866 R8 2.06955 -0.00017 0.00037 -0.00080 -0.00043 2.06912 R9 2.06918 -0.00016 0.00042 -0.00072 -0.00029 2.06889 R10 1.84251 0.00144 0.01165 -0.00373 0.00793 1.85044 A1 2.17760 0.00087 0.00645 0.00343 0.00977 2.18738 A2 1.96758 -0.00098 -0.00920 0.00175 -0.00756 1.96002 A3 2.13688 0.00012 0.00269 -0.00395 -0.00136 2.13552 A4 1.93913 -0.00055 -0.00138 -0.00331 -0.00471 1.93442 A5 1.92528 -0.00085 -0.00016 -0.01328 -0.01341 1.91187 A6 1.86792 0.00063 -0.00442 0.00874 0.00434 1.87226 A7 1.91546 0.00089 0.00149 0.00529 0.00669 1.92215 A8 1.92036 -0.00015 0.00118 0.00079 0.00188 1.92224 A9 1.89470 0.00002 0.00343 0.00189 0.00526 1.89996 A10 1.92139 0.00022 -0.00004 0.00155 0.00150 1.92289 A11 1.93850 -0.00010 0.00019 -0.00079 -0.00060 1.93790 A12 1.93250 0.00007 0.00006 0.00063 0.00069 1.93320 A13 1.88741 -0.00002 0.00007 0.00027 0.00035 1.88776 A14 1.89079 -0.00018 0.00018 -0.00171 -0.00152 1.88926 A15 1.89189 -0.00001 -0.00047 -0.00001 -0.00048 1.89141 A16 1.84958 0.00114 -0.02007 0.01676 -0.00331 1.84627 D1 -1.54151 -0.00020 0.00205 -0.02014 -0.01811 -1.55962 D2 2.61342 -0.00037 0.00121 -0.01550 -0.01435 2.59907 D3 0.55532 -0.00031 -0.00024 -0.01563 -0.01585 0.53946 D4 1.55002 0.00030 0.00037 0.00710 0.00749 1.55751 D5 -0.57823 0.00012 -0.00048 0.01174 0.01125 -0.56698 D6 -2.63633 0.00019 -0.00192 0.01160 0.00974 -2.62659 D7 -3.09094 -0.00023 0.00095 -0.01283 -0.01183 -3.10277 D8 0.00193 0.00028 -0.00059 0.01391 0.01327 0.01520 D9 3.09967 0.00038 -0.00395 0.01799 0.01405 3.11372 D10 -1.09357 0.00044 -0.00376 0.01884 0.01508 -1.07849 D11 1.00935 0.00041 -0.00419 0.01872 0.01453 1.02388 D12 -1.04955 -0.00045 -0.00404 0.00261 -0.00146 -1.05102 D13 1.04039 -0.00039 -0.00386 0.00346 -0.00044 1.03996 D14 -3.13987 -0.00042 -0.00428 0.00334 -0.00098 -3.14085 D15 1.03424 0.00004 0.00168 0.00871 0.01042 1.04466 D16 3.12418 0.00009 0.00186 0.00955 0.01145 3.13563 D17 -1.05608 0.00007 0.00144 0.00943 0.01090 -1.04518 Item Value Threshold Converged? Maximum Force 0.017327 0.002500 NO RMS Force 0.002872 0.001667 NO Maximum Displacement 0.029946 0.010000 NO RMS Displacement 0.011397 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515261 0.000000 3 C 2.515494 1.540049 0.000000 4 O 1.212772 2.427362 3.264996 0.000000 5 O 1.349642 2.381098 3.196030 2.245959 0.000000 6 H 2.145517 1.094438 2.174797 3.234306 2.485778 7 H 2.115697 1.093654 2.174272 2.598952 3.232989 8 H 3.464818 2.175519 1.094687 4.220878 4.133354 9 H 2.791493 2.186563 1.094930 3.668507 3.015493 10 H 2.762653 2.183080 1.094809 3.117383 3.649115 11 H 1.870654 3.208393 3.975270 2.266589 0.979209 6 7 8 9 10 6 H 0.000000 7 H 1.779805 0.000000 8 H 2.515235 2.512597 0.000000 9 H 2.524244 3.087294 1.773239 0.000000 10 H 3.085463 2.521702 1.774108 1.775680 0.000000 11 H 3.427612 3.942572 4.979456 3.773330 4.239299 11 11 H 0.000000 Framework group C1[X(C3H6O2)] Deg. of freedom 27 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.595074 0.123081 0.109978 2 6 0 0.804895 0.035918 0.683130 3 6 0 1.852550 -0.056706 -0.441855 4 8 0 -1.170274 1.149810 -0.182916 5 8 0 -1.148540 -1.093552 -0.077144 6 1 0 0.878262 -0.837159 1.338987 7 1 0 0.969346 0.939243 1.277300 8 1 0 2.860822 -0.090557 -0.016908 9 1 0 1.705008 -0.959972 -1.042865 10 1 0 1.788718 0.812672 -1.104210 11 1 0 -2.025867 -0.928054 -0.479335 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5291471 3.8662396 3.1478855 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.9580039961 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -268.394639800 A.U. after 12 cycles Convg = 0.3669D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006309575 RMS 0.001103352 Step number 4 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 6.22D-02 DXMaxT set to 5.94D-01 Eigenvalues --- 0.00230 0.01461 0.02355 0.03993 0.04556 Eigenvalues --- 0.05445 0.05477 0.05543 0.09345 0.12758 Eigenvalues --- 0.15875 0.16000 0.16011 0.16533 0.21239 Eigenvalues --- 0.22128 0.27690 0.28088 0.34391 0.34552 Eigenvalues --- 0.34594 0.34619 0.34711 0.38588 0.48259 Eigenvalues --- 0.80078 1.009351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.04987 -0.00504 -0.02786 -0.01698 Cosine: 0.992 > 0.710 Length: 0.807 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.00939256 RMS(Int)= 0.00009555 Iteration 2 RMS(Cart)= 0.00013329 RMS(Int)= 0.00004344 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004344 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86343 -0.00103 0.00340 -0.00403 -0.00063 2.86279 R2 2.29181 -0.00088 -0.00145 -0.00219 -0.00363 2.28817 R3 2.55045 0.00631 0.00664 0.00774 0.01438 2.56483 R4 2.91027 0.00012 -0.00042 0.00018 -0.00023 2.91004 R5 2.06819 0.00001 -0.00018 -0.00065 -0.00083 2.06736 R6 2.06671 -0.00017 0.00010 -0.00024 -0.00014 2.06656 R7 2.06866 -0.00001 0.00017 -0.00014 0.00003 2.06869 R8 2.06912 -0.00005 0.00010 -0.00031 -0.00020 2.06891 R9 2.06889 -0.00003 0.00014 -0.00023 -0.00009 2.06880 R10 1.85044 -0.00268 0.00457 -0.00514 -0.00057 1.84986 A1 2.18738 0.00062 0.00328 0.00255 0.00567 2.19305 A2 1.96002 -0.00104 -0.00369 -0.00317 -0.00701 1.95301 A3 2.13552 0.00040 0.00042 -0.00009 0.00018 2.13570 A4 1.93442 0.00040 -0.00082 0.00172 0.00090 1.93532 A5 1.91187 -0.00019 -0.00083 -0.00321 -0.00403 1.90784 A6 1.87226 -0.00013 -0.00155 0.00137 -0.00018 1.87207 A7 1.92215 -0.00006 0.00102 0.00055 0.00156 1.92371 A8 1.92224 -0.00005 0.00054 0.00028 0.00079 1.92302 A9 1.89996 0.00002 0.00168 -0.00076 0.00089 1.90085 A10 1.92289 0.00025 0.00005 0.00189 0.00194 1.92483 A11 1.93790 -0.00002 0.00002 -0.00027 -0.00025 1.93765 A12 1.93320 -0.00007 0.00010 -0.00039 -0.00028 1.93291 A13 1.88776 -0.00009 0.00005 -0.00033 -0.00028 1.88748 A14 1.88926 -0.00010 -0.00002 -0.00096 -0.00097 1.88829 A15 1.89141 0.00003 -0.00022 0.00001 -0.00021 1.89120 A16 1.84627 0.00064 -0.00804 0.00815 0.00010 1.84638 D1 -1.55962 0.00030 -0.00003 0.01075 0.01072 -1.54890 D2 2.59907 0.00024 -0.00022 0.01108 0.01087 2.60994 D3 0.53946 0.00040 -0.00088 0.01295 0.01209 0.55155 D4 1.55751 -0.00045 0.00052 -0.02202 -0.02152 1.53599 D5 -0.56698 -0.00051 0.00034 -0.02169 -0.02137 -0.58835 D6 -2.62659 -0.00035 -0.00032 -0.01982 -0.02015 -2.64674 D7 -3.10277 0.00039 -0.00019 0.01662 0.01639 -3.08638 D8 0.01520 -0.00033 0.00042 -0.01498 -0.01453 0.00067 D9 3.11372 0.00001 -0.00094 0.00229 0.00135 3.11507 D10 -1.07849 0.00004 -0.00083 0.00293 0.00211 -1.07638 D11 1.02388 0.00001 -0.00102 0.00251 0.00149 1.02538 D12 -1.05102 -0.00000 -0.00182 -0.00025 -0.00208 -1.05310 D13 1.03996 0.00003 -0.00171 0.00040 -0.00132 1.03863 D14 -3.14085 0.00000 -0.00190 -0.00003 -0.00194 3.14039 D15 1.04466 -0.00005 0.00117 -0.00066 0.00052 1.04518 D16 3.13563 -0.00002 0.00128 -0.00001 0.00127 3.13691 D17 -1.04518 -0.00004 0.00109 -0.00044 0.00066 -1.04452 Item Value Threshold Converged? Maximum Force 0.006310 0.002500 NO RMS Force 0.001103 0.001667 YES Maximum Displacement 0.032652 0.010000 NO RMS Displacement 0.009463 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514925 0.000000 3 C 2.515898 1.539925 0.000000 4 O 1.210849 2.428890 3.263005 0.000000 5 O 1.357252 2.381362 3.183608 2.251188 0.000000 6 H 2.141957 1.094000 2.175492 3.233323 2.483348 7 H 2.115211 1.093578 2.174677 2.605072 3.239334 8 H 3.465914 2.176833 1.094705 4.221561 4.122575 9 H 2.790921 2.186194 1.094822 3.662145 2.994365 10 H 2.763725 2.182733 1.094764 3.115247 3.638143 11 H 1.877083 3.208933 3.961044 2.273260 0.978906 6 7 8 9 10 6 H 0.000000 7 H 1.779953 0.000000 8 H 2.518669 2.514987 0.000000 9 H 2.524512 3.087323 1.772987 0.000000 10 H 3.085606 2.521726 1.773461 1.775422 0.000000 11 H 3.425537 3.951146 4.967178 3.748269 4.225744 11 11 H 0.000000 Framework group C1[X(C3H6O2)] Deg. of freedom 27 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.597547 0.128940 0.119913 2 6 0 0.805639 0.046602 0.684966 3 6 0 1.846965 -0.059498 -0.444526 4 8 0 -1.174249 1.146981 -0.191799 5 8 0 -1.138516 -1.100791 -0.073082 6 1 0 0.878097 -0.820025 1.348700 7 1 0 0.974053 0.955561 1.269212 8 1 0 2.858262 -0.091220 -0.026613 9 1 0 1.693751 -0.968084 -1.035823 10 1 0 1.781152 0.803416 -1.115016 11 1 0 -2.013535 -0.945436 -0.483524 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4768562 3.8777537 3.1541038 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.8924872314 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -268.394703571 A.U. after 11 cycles Convg = 0.5292D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002543209 RMS 0.000522448 Step number 5 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.73D-01 RLast= 5.03D-02 DXMaxT set to 5.94D-01 Eigenvalues --- 0.00231 0.01419 0.03778 0.03992 0.04559 Eigenvalues --- 0.05452 0.05531 0.05541 0.09532 0.12874 Eigenvalues --- 0.15296 0.15998 0.16016 0.16067 0.18870 Eigenvalues --- 0.22631 0.27852 0.28202 0.34421 0.34583 Eigenvalues --- 0.34602 0.34697 0.34721 0.37882 0.43061 Eigenvalues --- 0.71402 1.027541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 0.78067 0.46336 -0.26968 0.02299 0.00266 Cosine: 0.867 > 0.670 Length: 0.996 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.00346861 RMS(Int)= 0.00002442 Iteration 2 RMS(Cart)= 0.00002508 RMS(Int)= 0.00001181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001181 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86279 -0.00091 0.00011 -0.00233 -0.00222 2.86057 R2 2.28817 0.00076 -0.00096 0.00083 -0.00013 2.28805 R3 2.56483 0.00131 0.00182 0.00251 0.00432 2.56916 R4 2.91004 -0.00011 -0.00045 0.00021 -0.00024 2.90980 R5 2.06736 0.00029 -0.00078 0.00134 0.00056 2.06792 R6 2.06656 -0.00003 0.00043 -0.00063 -0.00020 2.06636 R7 2.06869 -0.00003 -0.00007 0.00000 -0.00006 2.06863 R8 2.06891 -0.00002 -0.00010 -0.00000 -0.00010 2.06882 R9 2.06880 0.00002 -0.00011 0.00015 0.00003 2.06884 R10 1.84986 -0.00254 0.00064 -0.00376 -0.00312 1.84675 A1 2.19305 0.00019 -0.00041 0.00269 0.00231 2.19536 A2 1.95301 -0.00019 0.00083 -0.00306 -0.00220 1.95081 A3 2.13570 0.00004 0.00006 0.00056 0.00064 2.13634 A4 1.93532 -0.00038 -0.00104 0.00060 -0.00044 1.93489 A5 1.90784 0.00034 -0.00221 0.00377 0.00156 1.90940 A6 1.87207 0.00021 0.00193 -0.00083 0.00111 1.87318 A7 1.92371 -0.00008 0.00086 -0.00170 -0.00085 1.92286 A8 1.92302 0.00008 0.00010 -0.00003 0.00008 1.92311 A9 1.90085 -0.00016 0.00036 -0.00180 -0.00143 1.89943 A10 1.92483 -0.00016 -0.00004 -0.00020 -0.00024 1.92458 A11 1.93765 -0.00002 -0.00009 -0.00003 -0.00011 1.93754 A12 1.93291 -0.00001 0.00015 -0.00030 -0.00015 1.93276 A13 1.88748 0.00008 0.00012 0.00010 0.00022 1.88770 A14 1.88829 0.00008 -0.00017 0.00022 0.00005 1.88834 A15 1.89120 0.00004 0.00003 0.00023 0.00026 1.89146 A16 1.84638 0.00034 0.00271 -0.00106 0.00165 1.84803 D1 -1.54890 -0.00053 -0.00723 -0.00730 -0.01454 -1.56344 D2 2.60994 -0.00042 -0.00613 -0.00808 -0.01423 2.59571 D3 0.55155 -0.00053 -0.00648 -0.00750 -0.01400 0.53755 D4 1.53599 0.00029 0.00647 -0.00340 0.00309 1.53908 D5 -0.58835 0.00041 0.00757 -0.00418 0.00340 -0.58495 D6 -2.64674 0.00030 0.00722 -0.00360 0.00363 -2.64311 D7 -3.08638 -0.00038 -0.00669 -0.00113 -0.00779 -3.09416 D8 0.00067 0.00042 0.00655 0.00271 0.00922 0.00989 D9 3.11507 -0.00002 0.00397 -0.00485 -0.00088 3.11419 D10 -1.07638 -0.00003 0.00404 -0.00488 -0.00084 -1.07722 D11 1.02538 -0.00001 0.00411 -0.00480 -0.00068 1.02469 D12 -1.05310 0.00011 0.00107 -0.00084 0.00023 -1.05287 D13 1.03863 0.00010 0.00114 -0.00087 0.00027 1.03891 D14 3.14039 0.00012 0.00121 -0.00079 0.00043 3.14082 D15 1.04518 -0.00009 0.00216 -0.00418 -0.00203 1.04315 D16 3.13691 -0.00010 0.00223 -0.00421 -0.00199 3.13492 D17 -1.04452 -0.00008 0.00230 -0.00413 -0.00183 -1.04635 Item Value Threshold Converged? Maximum Force 0.002543 0.002500 NO RMS Force 0.000522 0.001667 YES Maximum Displacement 0.013962 0.010000 NO RMS Displacement 0.003469 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513750 0.000000 3 C 2.514449 1.539798 0.000000 4 O 1.210783 2.429173 3.269177 0.000000 5 O 1.359540 2.380451 3.183612 2.253566 0.000000 6 H 2.142288 1.094296 2.174986 3.232099 2.481561 7 H 2.114939 1.093470 2.174545 2.604250 3.239073 8 H 3.464326 2.176518 1.094672 4.226223 4.121898 9 H 2.789861 2.185962 1.094771 3.669577 2.994382 10 H 2.761977 2.182526 1.094782 3.123911 3.639168 11 H 1.879004 3.207633 3.962784 2.277350 0.977256 6 7 8 9 10 6 H 0.000000 7 H 1.779197 0.000000 8 H 2.517666 2.513925 0.000000 9 H 2.523789 3.087070 1.773059 0.000000 10 H 3.085274 2.522168 1.773479 1.775562 0.000000 11 H 3.421868 3.950666 4.967779 3.750323 4.229902 11 11 H 0.000000 Framework group C1[X(C3H6O2)] Deg. of freedom 27 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.595899 0.130213 0.114007 2 6 0 0.804473 0.051362 0.683372 3 6 0 1.848756 -0.060003 -0.442705 4 8 0 -1.179535 1.145900 -0.192171 5 8 0 -1.135664 -1.103930 -0.070095 6 1 0 0.876954 -0.811902 1.351957 7 1 0 0.971623 0.962607 1.264208 8 1 0 2.858861 -0.088314 -0.021762 9 1 0 1.697890 -0.972023 -1.029206 10 1 0 1.783818 0.799234 -1.118014 11 1 0 -2.011530 -0.954797 -0.477092 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4747384 3.8760767 3.1493819 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.8492426752 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -268.394731685 A.U. after 9 cycles Convg = 0.9235D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001116016 RMS 0.000205238 Step number 6 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.90D-01 RLast= 2.93D-02 DXMaxT set to 5.94D-01 Eigenvalues --- 0.00231 0.01232 0.03987 0.04556 0.04741 Eigenvalues --- 0.05445 0.05455 0.05535 0.09484 0.12906 Eigenvalues --- 0.15744 0.15988 0.16019 0.16104 0.21652 Eigenvalues --- 0.22850 0.28226 0.28333 0.34412 0.34562 Eigenvalues --- 0.34602 0.34687 0.34850 0.35495 0.47105 Eigenvalues --- 0.62981 1.034881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.23838 -0.12242 -0.14655 0.02488 0.00004 DIIS coeff's: 0.00567 Cosine: 0.966 > 0.500 Length: 1.047 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.00401447 RMS(Int)= 0.00001008 Iteration 2 RMS(Cart)= 0.00001228 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000327 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86057 -0.00041 -0.00145 -0.00024 -0.00169 2.85888 R2 2.28805 0.00034 -0.00010 0.00034 0.00024 2.28829 R3 2.56916 -0.00023 0.00066 0.00045 0.00111 2.57027 R4 2.90980 0.00014 0.00004 0.00049 0.00053 2.91033 R5 2.06792 0.00007 0.00013 0.00011 0.00024 2.06816 R6 2.06636 0.00004 -0.00011 0.00025 0.00014 2.06650 R7 2.06863 -0.00001 -0.00005 0.00000 -0.00005 2.06858 R8 2.06882 0.00000 -0.00007 0.00004 -0.00003 2.06879 R9 2.06884 0.00002 -0.00003 0.00010 0.00008 2.06892 R10 1.84675 -0.00112 -0.00207 -0.00025 -0.00231 1.84443 A1 2.19536 -0.00000 0.00053 -0.00012 0.00041 2.19576 A2 1.95081 0.00023 -0.00031 0.00070 0.00038 1.95119 A3 2.13634 -0.00023 -0.00020 -0.00059 -0.00080 2.13555 A4 1.93489 0.00010 0.00023 0.00045 0.00068 1.93557 A5 1.90940 0.00000 0.00029 -0.00012 0.00017 1.90957 A6 1.87318 0.00003 0.00042 0.00081 0.00124 1.87442 A7 1.92286 -0.00008 -0.00030 -0.00072 -0.00102 1.92185 A8 1.92311 -0.00004 -0.00004 -0.00012 -0.00016 1.92295 A9 1.89943 -0.00001 -0.00062 -0.00027 -0.00089 1.89854 A10 1.92458 -0.00006 0.00012 -0.00056 -0.00044 1.92414 A11 1.93754 -0.00003 -0.00006 -0.00018 -0.00024 1.93730 A12 1.93276 0.00005 -0.00008 0.00044 0.00036 1.93312 A13 1.88770 0.00004 0.00001 0.00019 0.00020 1.88789 A14 1.88834 0.00001 -0.00007 0.00011 0.00003 1.88837 A15 1.89146 -0.00000 0.00008 0.00002 0.00010 1.89157 A16 1.84803 0.00008 0.00199 -0.00092 0.00107 1.84910 D1 -1.56344 -0.00008 -0.00180 -0.00681 -0.00860 -1.57204 D2 2.59571 -0.00005 -0.00177 -0.00611 -0.00789 2.58782 D3 0.53755 -0.00006 -0.00143 -0.00619 -0.00762 0.52993 D4 1.53908 -0.00013 -0.00201 -0.00695 -0.00896 1.53012 D5 -0.58495 -0.00010 -0.00199 -0.00625 -0.00824 -0.59320 D6 -2.64311 -0.00010 -0.00165 -0.00633 -0.00798 -2.65109 D7 -3.09416 0.00003 0.00035 0.00042 0.00076 -3.09341 D8 0.00989 -0.00000 0.00015 0.00029 0.00044 0.01034 D9 3.11419 0.00002 -0.00022 0.00207 0.00185 3.11604 D10 -1.07722 0.00001 -0.00018 0.00183 0.00165 -1.07557 D11 1.02469 0.00002 -0.00016 0.00203 0.00187 1.02656 D12 -1.05287 0.00004 0.00010 0.00174 0.00184 -1.05103 D13 1.03891 0.00003 0.00014 0.00149 0.00164 1.04055 D14 3.14082 0.00004 0.00016 0.00169 0.00185 -3.14051 D15 1.04315 -0.00005 -0.00087 0.00086 -0.00001 1.04313 D16 3.13492 -0.00006 -0.00082 0.00061 -0.00021 3.13471 D17 -1.04635 -0.00005 -0.00081 0.00082 0.00000 -1.04635 Item Value Threshold Converged? Maximum Force 0.001116 0.002500 YES RMS Force 0.000205 0.001667 YES Maximum Displacement 0.016176 0.010000 NO RMS Displacement 0.004014 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512854 0.000000 3 C 2.514534 1.540078 0.000000 4 O 1.210909 2.428710 3.273343 0.000000 5 O 1.360128 2.380469 3.179295 2.253708 0.000000 6 H 2.141724 1.094423 2.174589 3.230571 2.484042 7 H 2.115136 1.093542 2.174731 2.603561 3.241434 8 H 3.463924 2.176423 1.094645 4.229608 4.117824 9 H 2.789317 2.186029 1.094757 3.673562 2.987217 10 H 2.763582 2.183063 1.094823 3.131287 3.635356 11 H 1.879363 3.206781 3.958802 2.277941 0.976031 6 7 8 9 10 6 H 0.000000 7 H 1.778794 0.000000 8 H 2.516049 2.513682 0.000000 9 H 2.523609 3.087129 1.773151 0.000000 10 H 3.085289 2.522652 1.773511 1.775650 0.000000 11 H 3.422655 3.952216 4.963782 3.743773 4.226817 11 11 H 0.000000 Framework group C1[X(C3H6O2)] Deg. of freedom 27 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.596027 0.130819 0.113721 2 6 0 0.804079 0.061157 0.682559 3 6 0 1.848606 -0.062563 -0.442385 4 8 0 -1.185041 1.142208 -0.196852 5 8 0 -1.130482 -1.107004 -0.065442 6 1 0 0.878792 -0.794164 1.361238 7 1 0 0.971191 0.978938 1.253161 8 1 0 2.858494 -0.085953 -0.020689 9 1 0 1.697855 -0.981233 -1.018414 10 1 0 1.783826 0.788980 -1.127451 11 1 0 -2.005918 -0.964684 -0.472867 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4734026 3.8767393 3.1493401 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.8499739403 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -268.394739650 A.U. after 9 cycles Convg = 0.3549D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000643149 RMS 0.000111151 Step number 7 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.98D+00 RLast= 2.10D-02 DXMaxT set to 5.94D-01 Eigenvalues --- 0.00230 0.00440 0.03993 0.04561 0.04694 Eigenvalues --- 0.05455 0.05537 0.05586 0.09560 0.12860 Eigenvalues --- 0.15966 0.16005 0.16027 0.17139 0.21665 Eigenvalues --- 0.22688 0.28127 0.28554 0.34469 0.34578 Eigenvalues --- 0.34612 0.34695 0.34861 0.37099 0.50994 Eigenvalues --- 0.83948 1.054501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.78522 -0.68619 -0.08930 -0.04065 0.03601 DIIS coeff's: -0.00691 0.00182 Cosine: 0.996 > 0.500 Length: 0.952 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.00826550 RMS(Int)= 0.00004303 Iteration 2 RMS(Cart)= 0.00005222 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85888 -0.00010 -0.00167 -0.00051 -0.00218 2.85670 R2 2.28829 0.00012 0.00026 -0.00001 0.00025 2.28854 R3 2.57027 -0.00064 0.00062 0.00017 0.00079 2.57106 R4 2.91033 0.00004 0.00045 0.00016 0.00061 2.91093 R5 2.06816 0.00003 0.00033 -0.00001 0.00032 2.06848 R6 2.06650 -0.00003 0.00004 -0.00007 -0.00002 2.06647 R7 2.06858 -0.00000 -0.00005 -0.00002 -0.00007 2.06851 R8 2.06879 -0.00000 -0.00003 -0.00005 -0.00007 2.06872 R9 2.06892 -0.00000 0.00007 -0.00004 0.00004 2.06895 R10 1.84443 -0.00006 -0.00242 -0.00011 -0.00252 1.84191 A1 2.19576 0.00001 0.00059 0.00010 0.00068 2.19644 A2 1.95119 0.00005 0.00027 -0.00014 0.00013 1.95131 A3 2.13555 -0.00006 -0.00084 0.00005 -0.00079 2.13475 A4 1.93557 0.00008 0.00059 0.00041 0.00100 1.93656 A5 1.90957 -0.00001 0.00060 -0.00055 0.00005 1.90962 A6 1.87442 -0.00005 0.00084 0.00008 0.00092 1.87534 A7 1.92185 -0.00006 -0.00098 -0.00054 -0.00152 1.92033 A8 1.92295 0.00002 -0.00015 0.00048 0.00032 1.92327 A9 1.89854 0.00002 -0.00088 0.00014 -0.00074 1.89780 A10 1.92414 -0.00003 -0.00040 -0.00022 -0.00063 1.92351 A11 1.93730 -0.00001 -0.00019 -0.00007 -0.00027 1.93704 A12 1.93312 0.00001 0.00027 0.00011 0.00038 1.93351 A13 1.88789 0.00002 0.00017 0.00020 0.00036 1.88826 A14 1.88837 0.00001 0.00006 -0.00001 0.00005 1.88842 A15 1.89157 -0.00000 0.00011 0.00001 0.00012 1.89168 A16 1.84910 -0.00013 0.00073 -0.00051 0.00021 1.84932 D1 -1.57204 -0.00010 -0.00745 -0.01112 -0.01857 -1.59062 D2 2.58782 -0.00007 -0.00701 -0.01034 -0.01735 2.57046 D3 0.52993 -0.00006 -0.00677 -0.01025 -0.01702 0.51291 D4 1.53012 -0.00012 -0.00716 -0.01098 -0.01814 1.51198 D5 -0.59320 -0.00010 -0.00673 -0.01020 -0.01693 -0.61013 D6 -2.65109 -0.00009 -0.00648 -0.01011 -0.01659 -2.66768 D7 -3.09341 0.00001 0.00038 0.00010 0.00049 -3.09292 D8 0.01034 -0.00001 0.00069 0.00024 0.00093 0.01127 D9 3.11604 -0.00000 0.00081 0.00088 0.00169 3.11774 D10 -1.07557 -0.00000 0.00063 0.00093 0.00157 -1.07400 D11 1.02656 -0.00000 0.00082 0.00097 0.00179 1.02835 D12 -1.05103 0.00000 0.00131 0.00010 0.00140 -1.04963 D13 1.04055 0.00000 0.00113 0.00015 0.00127 1.04182 D14 -3.14051 0.00000 0.00132 0.00018 0.00150 -3.13902 D15 1.04313 -0.00000 -0.00051 0.00023 -0.00028 1.04285 D16 3.13471 -0.00000 -0.00069 0.00028 -0.00041 3.13430 D17 -1.04635 0.00000 -0.00050 0.00031 -0.00018 -1.04653 Item Value Threshold Converged? Maximum Force 0.000643 0.002500 YES RMS Force 0.000111 0.001667 YES Maximum Displacement 0.034418 0.010000 NO RMS Displacement 0.008264 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511699 0.000000 3 C 2.514718 1.540400 0.000000 4 O 1.211042 2.428187 3.282090 0.000000 5 O 1.360547 2.379929 3.169511 2.253705 0.000000 6 H 2.140876 1.094595 2.173897 3.227294 2.488419 7 H 2.114808 1.093529 2.175236 2.600728 3.244654 8 H 3.463416 2.176223 1.094608 4.236392 4.109381 9 H 2.788992 2.186093 1.094718 3.683098 2.972530 10 H 2.765387 2.183638 1.094841 3.145385 3.624937 11 H 1.878912 3.204958 3.950513 2.277531 0.974696 6 7 8 9 10 6 H 0.000000 7 H 1.778450 0.000000 8 H 2.514057 2.513583 0.000000 9 H 2.522890 3.087354 1.773323 0.000000 10 H 3.085104 2.523617 1.773530 1.775709 0.000000 11 H 3.424309 3.953557 4.956177 3.731788 4.218132 11 11 H 0.000000 Framework group C1[X(C3H6O2)] Deg. of freedom 27 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.596602 -0.131663 0.112580 2 6 0 -0.803401 -0.081303 0.680638 3 6 0 -1.848253 0.067198 -0.441442 4 8 0 1.197067 -1.133936 -0.206034 5 8 0 1.118665 1.113393 -0.055860 6 1 0 -0.882406 0.757202 1.379783 7 1 0 -0.968376 -1.012777 1.229224 8 1 0 -2.857962 0.077979 -0.018902 9 1 0 -1.699401 0.999972 -0.994781 10 1 0 -1.781769 -0.767277 -1.147069 11 1 0 1.994376 0.983852 -0.463758 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4742121 3.8786849 3.1496685 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.8674577510 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -268.394749874 A.U. after 14 cycles Convg = 0.9510D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001134202 RMS 0.000231099 Step number 8 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.05D+00 RLast= 4.31D-02 DXMaxT set to 5.94D-01 Eigenvalues --- 0.00150 0.00234 0.04001 0.04563 0.04668 Eigenvalues --- 0.05455 0.05540 0.05720 0.09687 0.12838 Eigenvalues --- 0.15974 0.16006 0.16081 0.17098 0.20927 Eigenvalues --- 0.22634 0.28205 0.28608 0.34492 0.34585 Eigenvalues --- 0.34624 0.34704 0.34892 0.39684 0.48252 Eigenvalues --- 1.00495 1.413261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.19912 0.74034 -0.84847 -0.10608 -0.03325 DIIS coeff's: 0.05490 -0.00672 0.00017 Cosine: 0.914 > 0.500 Length: 0.739 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.01430452 RMS(Int)= 0.00013027 Iteration 2 RMS(Cart)= 0.00015725 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000269 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85670 0.00037 -0.00222 -0.00063 -0.00285 2.85385 R2 2.28854 -0.00008 0.00061 0.00002 0.00062 2.28916 R3 2.57106 -0.00086 0.00039 0.00031 0.00070 2.57176 R4 2.91093 -0.00005 0.00069 0.00023 0.00093 2.91186 R5 2.06848 -0.00002 0.00053 0.00007 0.00061 2.06909 R6 2.06647 -0.00006 0.00003 -0.00012 -0.00009 2.06638 R7 2.06851 0.00001 -0.00006 -0.00002 -0.00008 2.06843 R8 2.06872 -0.00000 -0.00002 -0.00007 -0.00010 2.06862 R9 2.06895 -0.00001 0.00011 -0.00002 0.00009 2.06904 R10 1.84191 0.00113 -0.00309 -0.00015 -0.00324 1.83867 A1 2.19644 0.00000 0.00056 0.00039 0.00094 2.19739 A2 1.95131 -0.00007 0.00045 -0.00027 0.00017 1.95149 A3 2.13475 0.00007 -0.00098 -0.00011 -0.00109 2.13366 A4 1.93656 0.00006 0.00094 0.00075 0.00168 1.93825 A5 1.90962 -0.00004 0.00097 -0.00079 0.00018 1.90981 A6 1.87534 -0.00009 0.00105 0.00013 0.00117 1.87651 A7 1.92033 -0.00002 -0.00157 -0.00096 -0.00252 1.91781 A8 1.92327 0.00004 -0.00014 0.00077 0.00062 1.92389 A9 1.89780 0.00004 -0.00120 0.00011 -0.00110 1.89669 A10 1.92351 0.00003 -0.00067 -0.00029 -0.00096 1.92256 A11 1.93704 0.00001 -0.00026 -0.00014 -0.00040 1.93664 A12 1.93351 -0.00001 0.00040 0.00021 0.00060 1.93411 A13 1.88826 -0.00001 0.00027 0.00029 0.00055 1.88881 A14 1.88842 -0.00001 0.00013 -0.00007 0.00006 1.88848 A15 1.89168 -0.00000 0.00015 0.00002 0.00017 1.89185 A16 1.84932 -0.00016 0.00057 -0.00054 0.00003 1.84935 D1 -1.59062 -0.00009 -0.01227 -0.01990 -0.03218 -1.62279 D2 2.57046 -0.00009 -0.01157 -0.01867 -0.03023 2.54023 D3 0.51291 -0.00006 -0.01125 -0.01844 -0.02968 0.48323 D4 1.51198 -0.00012 -0.01177 -0.01967 -0.03145 1.48053 D5 -0.61013 -0.00012 -0.01107 -0.01844 -0.02950 -0.63963 D6 -2.66768 -0.00009 -0.01074 -0.01821 -0.02895 -2.69663 D7 -3.09292 0.00000 0.00048 0.00008 0.00055 -3.09237 D8 0.01127 -0.00003 0.00099 0.00031 0.00130 0.01258 D9 3.11774 -0.00001 0.00109 0.00145 0.00254 3.12028 D10 -1.07400 -0.00000 0.00082 0.00152 0.00235 -1.07165 D11 1.02835 -0.00001 0.00111 0.00159 0.00270 1.03105 D12 -1.04963 -0.00003 0.00188 0.00031 0.00219 -1.04744 D13 1.04182 -0.00003 0.00161 0.00039 0.00200 1.04382 D14 -3.13902 -0.00003 0.00190 0.00046 0.00235 -3.13667 D15 1.04285 0.00003 -0.00071 0.00032 -0.00038 1.04247 D16 3.13430 0.00004 -0.00097 0.00040 -0.00057 3.13373 D17 -1.04653 0.00004 -0.00069 0.00047 -0.00022 -1.04675 Item Value Threshold Converged? Maximum Force 0.001134 0.002500 YES RMS Force 0.000231 0.001667 YES Maximum Displacement 0.059769 0.010000 NO RMS Displacement 0.014300 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510192 0.000000 3 C 2.515340 1.540891 0.000000 4 O 1.211372 2.427670 3.297411 0.000000 5 O 1.360915 2.379089 3.152551 2.253643 0.000000 6 H 2.139932 1.094917 2.172730 3.221872 2.496679 7 H 2.114335 1.093484 2.176086 2.595906 3.249788 8 H 3.462975 2.175927 1.094565 4.248296 4.095052 9 H 2.788854 2.186201 1.094667 3.699861 2.947503 10 H 2.768474 2.184541 1.094888 3.169761 3.606212 11 H 1.878023 3.202379 3.936738 2.276625 0.972982 6 7 8 9 10 6 H 0.000000 7 H 1.777972 0.000000 8 H 2.510850 2.513557 0.000000 9 H 2.521673 3.087753 1.773603 0.000000 10 H 3.084787 2.525196 1.773570 1.775814 0.000000 11 H 3.428279 3.955761 4.943830 3.712164 4.202905 11 11 H 0.000000 Framework group C1[X(C3H6O2)] Deg. of freedom 27 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597858 -0.132814 0.110491 2 6 0 -0.802241 -0.115799 0.676274 3 6 0 -1.847839 0.074845 -0.439397 4 8 0 1.218055 -1.119126 -0.221122 5 8 0 1.097990 1.123966 -0.039383 6 1 0 -0.888762 0.692493 1.409774 7 1 0 -0.962835 -1.069785 1.186007 8 1 0 -2.857237 0.063261 -0.016248 9 1 0 -1.702864 1.030730 -0.952782 10 1 0 -1.778033 -0.728940 -1.179557 11 1 0 1.974702 1.016132 -0.447357 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4783078 3.8815612 3.1494644 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.8912568031 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -268.394759297 A.U. after 11 cycles Convg = 0.3807D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002684345 RMS 0.000479444 Step number 9 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.36D+00 RLast= 7.48D-02 DXMaxT set to 5.94D-01 Eigenvalues --- 0.00093 0.00232 0.04006 0.04559 0.04657 Eigenvalues --- 0.05455 0.05545 0.05766 0.09806 0.12872 Eigenvalues --- 0.15918 0.16000 0.16137 0.16219 0.21130 Eigenvalues --- 0.22618 0.28264 0.28611 0.34508 0.34585 Eigenvalues --- 0.34632 0.34706 0.34924 0.40772 0.47006 Eigenvalues --- 0.93629 1.472821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.39705 -0.39705 Cosine: 1.000 > 0.970 Length: 1.010 GDIIS step was calculated using 2 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.02034397 RMS(Int)= 0.00026916 Iteration 2 RMS(Cart)= 0.00032051 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85385 0.00096 -0.00113 -0.00030 -0.00143 2.85242 R2 2.28916 -0.00056 0.00025 0.00065 0.00090 2.29006 R3 2.57176 -0.00103 0.00028 -0.00016 0.00011 2.57187 R4 2.91186 -0.00019 0.00037 0.00051 0.00088 2.91274 R5 2.06909 -0.00012 0.00024 0.00053 0.00077 2.06986 R6 2.06638 -0.00009 -0.00003 -0.00022 -0.00025 2.06613 R7 2.06843 0.00003 -0.00003 0.00002 -0.00002 2.06841 R8 2.06862 -0.00001 -0.00004 -0.00004 -0.00008 2.06854 R9 2.06904 -0.00004 0.00003 0.00008 0.00012 2.06915 R10 1.83867 0.00268 -0.00129 0.00021 -0.00108 1.83759 A1 2.19739 -0.00001 0.00037 0.00061 0.00098 2.19837 A2 1.95149 -0.00022 0.00007 -0.00045 -0.00038 1.95110 A3 2.13366 0.00023 -0.00043 -0.00013 -0.00056 2.13310 A4 1.93825 0.00005 0.00067 0.00149 0.00216 1.94040 A5 1.90981 -0.00012 0.00007 -0.00020 -0.00012 1.90969 A6 1.87651 -0.00015 0.00046 -0.00023 0.00023 1.87674 A7 1.91781 0.00007 -0.00100 -0.00193 -0.00293 1.91488 A8 1.92389 0.00008 0.00025 0.00107 0.00131 1.92519 A9 1.89669 0.00007 -0.00044 -0.00020 -0.00064 1.89605 A10 1.92256 0.00011 -0.00038 -0.00057 -0.00095 1.92161 A11 1.93664 0.00003 -0.00016 -0.00016 -0.00032 1.93632 A12 1.93411 -0.00005 0.00024 0.00035 0.00059 1.93470 A13 1.88881 -0.00006 0.00022 0.00039 0.00061 1.88942 A14 1.88848 -0.00004 0.00002 -0.00005 -0.00003 1.88845 A15 1.89185 -0.00001 0.00007 0.00006 0.00013 1.89198 A16 1.84935 -0.00014 0.00001 -0.00168 -0.00167 1.84768 D1 -1.62279 -0.00008 -0.01278 -0.03301 -0.04578 -1.66858 D2 2.54023 -0.00012 -0.01200 -0.03143 -0.04344 2.49679 D3 0.48323 -0.00005 -0.01179 -0.03096 -0.04274 0.44049 D4 1.48053 -0.00011 -0.01249 -0.03223 -0.04471 1.43582 D5 -0.63963 -0.00015 -0.01171 -0.03065 -0.04236 -0.68199 D6 -2.69663 -0.00008 -0.01149 -0.03018 -0.04167 -2.73830 D7 -3.09237 -0.00003 0.00022 -0.00033 -0.00011 -3.09248 D8 0.01258 -0.00006 0.00052 0.00044 0.00095 0.01353 D9 3.12028 -0.00002 0.00101 0.00100 0.00201 3.12229 D10 -1.07165 0.00000 0.00093 0.00101 0.00195 -1.06970 D11 1.03105 -0.00001 0.00107 0.00121 0.00229 1.03334 D12 -1.04744 -0.00010 0.00087 0.00044 0.00131 -1.04613 D13 1.04382 -0.00007 0.00079 0.00045 0.00125 1.04507 D14 -3.13667 -0.00009 0.00093 0.00065 0.00159 -3.13508 D15 1.04247 0.00008 -0.00015 -0.00035 -0.00050 1.04197 D16 3.13373 0.00011 -0.00023 -0.00034 -0.00057 3.13316 D17 -1.04675 0.00009 -0.00009 -0.00014 -0.00023 -1.04698 Item Value Threshold Converged? Maximum Force 0.002684 0.002500 NO RMS Force 0.000479 0.001667 YES Maximum Displacement 0.085350 0.010000 NO RMS Displacement 0.020334 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509437 0.000000 3 C 2.516970 1.541357 0.000000 4 O 1.211848 2.427990 3.319575 0.000000 5 O 1.360975 2.378192 3.128309 2.253756 0.000000 6 H 2.139486 1.095325 2.171303 3.214359 2.509142 7 H 2.113752 1.093349 2.177347 2.589050 3.256034 8 H 3.463522 2.175642 1.094557 4.265554 4.075463 9 H 2.789930 2.186348 1.094624 3.724529 2.912901 10 H 2.772325 2.185425 1.094949 3.203911 3.577580 11 H 1.876533 3.200259 3.918674 2.274684 0.972411 6 7 8 9 10 6 H 0.000000 7 H 1.777787 0.000000 8 H 2.507653 2.514039 0.000000 9 H 2.519923 3.088457 1.773951 0.000000 10 H 3.084314 2.527299 1.773593 1.775910 0.000000 11 H 3.435903 3.958509 4.928545 3.687396 4.180486 11 11 H 0.000000 Framework group C1[X(C3H6O2)] Deg. of freedom 27 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600320 -0.133939 0.107231 2 6 0 -0.800762 -0.163812 0.668012 3 6 0 -1.847663 0.084777 -0.435610 4 8 0 1.248238 -1.097152 -0.240618 5 8 0 1.067978 1.138168 -0.016423 6 1 0 -0.897307 0.599527 1.447582 7 1 0 -0.953235 -1.147124 1.121072 8 1 0 -2.856715 0.039907 -0.013881 9 1 0 -1.709783 1.070687 -0.890773 10 1 0 -1.771862 -0.672867 -1.222467 11 1 0 1.947807 1.059587 -0.423007 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4885855 3.8845720 3.1473365 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.9037595840 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -268.394774397 A.U. after 11 cycles Convg = 0.8555D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003223804 RMS 0.000595805 Step number 10 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.48D+00 RLast= 1.07D-01 DXMaxT set to 5.94D-01 Eigenvalues --- 0.00019 0.00233 0.04021 0.04551 0.04678 Eigenvalues --- 0.05455 0.05549 0.05772 0.10017 0.12958 Eigenvalues --- 0.15933 0.15997 0.16099 0.16957 0.21016 Eigenvalues --- 0.22611 0.28426 0.28682 0.34522 0.34582 Eigenvalues --- 0.34642 0.34709 0.34939 0.42187 0.45678 Eigenvalues --- 0.84627 2.056301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.966 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.83140 -1.83140 Cosine: 0.966 > 0.500 Length: 1.717 GDIIS step was calculated using 2 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.06149258 RMS(Int)= 0.00248906 Iteration 2 RMS(Cart)= 0.00294278 RMS(Int)= 0.00001034 Iteration 3 RMS(Cart)= 0.00000584 RMS(Int)= 0.00000940 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000940 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85242 0.00123 -0.00261 0.00047 -0.00215 2.85028 R2 2.29006 -0.00132 0.00165 0.00031 0.00196 2.29202 R3 2.57187 -0.00098 0.00021 0.00017 0.00038 2.57225 R4 2.91274 -0.00033 0.00161 0.00035 0.00196 2.91471 R5 2.06986 -0.00024 0.00141 0.00064 0.00205 2.07191 R6 2.06613 -0.00009 -0.00046 -0.00042 -0.00088 2.06525 R7 2.06841 0.00002 -0.00003 0.00005 0.00002 2.06843 R8 2.06854 -0.00005 -0.00015 -0.00021 -0.00036 2.06818 R9 2.06915 -0.00006 0.00021 0.00011 0.00033 2.06948 R10 1.83759 0.00322 -0.00198 0.00134 -0.00064 1.83696 A1 2.19837 -0.00001 0.00180 0.00121 0.00300 2.20137 A2 1.95110 -0.00019 -0.00070 -0.00088 -0.00158 1.94953 A3 2.13310 0.00020 -0.00103 -0.00026 -0.00129 2.13180 A4 1.94040 0.00005 0.00395 0.00262 0.00656 1.94697 A5 1.90969 -0.00024 -0.00022 -0.00150 -0.00171 1.90798 A6 1.87674 -0.00015 0.00042 -0.00087 -0.00049 1.87625 A7 1.91488 0.00018 -0.00536 -0.00216 -0.00751 1.90738 A8 1.92519 0.00007 0.00240 0.00194 0.00432 1.92951 A9 1.89605 0.00008 -0.00117 -0.00008 -0.00124 1.89482 A10 1.92161 0.00020 -0.00173 -0.00041 -0.00215 1.91946 A11 1.93632 0.00005 -0.00059 -0.00019 -0.00079 1.93553 A12 1.93470 -0.00006 0.00108 0.00058 0.00166 1.93636 A13 1.88942 -0.00010 0.00111 0.00048 0.00159 1.89100 A14 1.88845 -0.00009 -0.00006 -0.00045 -0.00050 1.88795 A15 1.89198 -0.00001 0.00023 -0.00000 0.00023 1.89221 A16 1.84768 0.00017 -0.00306 -0.00142 -0.00447 1.84321 D1 -1.66858 -0.00007 -0.08385 -0.05523 -0.13908 -1.80766 D2 2.49679 -0.00017 -0.07955 -0.05323 -0.13278 2.36402 D3 0.44049 -0.00005 -0.07828 -0.05183 -0.13011 0.31038 D4 1.43582 -0.00007 -0.08189 -0.05299 -0.13488 1.30094 D5 -0.68199 -0.00018 -0.07759 -0.05099 -0.12858 -0.81057 D6 -2.73830 -0.00005 -0.07631 -0.04959 -0.12591 -2.86421 D7 -3.09248 -0.00007 -0.00020 -0.00181 -0.00201 -3.09449 D8 0.01353 -0.00008 0.00174 0.00037 0.00211 0.01564 D9 3.12229 -0.00001 0.00368 -0.00041 0.00329 3.12557 D10 -1.06970 0.00003 0.00357 -0.00021 0.00337 -1.06633 D11 1.03334 0.00000 0.00419 0.00004 0.00425 1.03758 D12 -1.04613 -0.00016 0.00240 -0.00202 0.00038 -1.04575 D13 1.04507 -0.00012 0.00229 -0.00182 0.00046 1.04553 D14 -3.13508 -0.00014 0.00291 -0.00157 0.00134 -3.13374 D15 1.04197 0.00010 -0.00092 -0.00226 -0.00320 1.03878 D16 3.13316 0.00014 -0.00104 -0.00206 -0.00311 3.13005 D17 -1.04698 0.00011 -0.00042 -0.00181 -0.00224 -1.04922 Item Value Threshold Converged? Maximum Force 0.003224 0.002500 NO RMS Force 0.000596 0.001667 YES Maximum Displacement 0.257112 0.010000 NO RMS Displacement 0.061398 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508301 0.000000 3 C 2.522542 1.542396 0.000000 4 O 1.212886 2.429677 3.385488 0.000000 5 O 1.361174 2.376125 3.055684 2.254024 0.000000 6 H 2.138056 1.096408 2.167509 3.187953 2.550287 7 H 2.112058 1.092881 2.181044 2.571897 3.270814 8 H 3.466282 2.175000 1.094565 4.316592 4.018799 9 H 2.794883 2.186556 1.094434 3.796385 2.813841 10 H 2.783049 2.187669 1.095122 3.306887 3.485733 11 H 1.873426 3.196216 3.867559 2.269882 0.972075 6 7 8 9 10 6 H 0.000000 7 H 1.777498 0.000000 8 H 2.500658 2.515461 0.000000 9 H 2.514296 3.090467 1.774820 0.000000 10 H 3.083072 2.534034 1.773417 1.776043 0.000000 11 H 3.462220 3.965083 4.886885 3.620738 4.111342 11 11 H 0.000000 Framework group C1[X(C3H6O2)] Deg. of freedom 27 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.608233 -0.135789 0.096533 2 6 0 -0.793346 -0.299741 0.629136 3 6 0 -1.848987 0.110262 -0.418004 4 8 0 1.337002 -1.027000 -0.285215 5 8 0 0.977849 1.173301 0.046915 6 1 0 -0.914828 0.317940 1.526813 7 1 0 -0.917919 -1.348778 0.909123 8 1 0 -2.854877 -0.033997 -0.011251 9 1 0 -1.736714 1.163391 -0.693863 10 1 0 -1.757055 -0.496628 -1.324936 11 1 0 1.867190 1.179272 -0.345474 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5560723 3.8933634 3.1335482 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.9401965434 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -268.394820949 A.U. after 12 cycles Convg = 0.5785D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003537381 RMS 0.000818071 Step number 11 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.37D-01 RLast= 3.24D-01 DXMaxT set to 8.41D-01 Eigenvalues --- 0.00015 0.00235 0.04026 0.04501 0.04820 Eigenvalues --- 0.05450 0.05566 0.05695 0.10286 0.13171 Eigenvalues --- 0.15927 0.16005 0.16087 0.17833 0.22188 Eigenvalues --- 0.22977 0.28585 0.28923 0.34542 0.34568 Eigenvalues --- 0.34687 0.34710 0.34863 0.41399 0.47331 Eigenvalues --- 0.78467 2.150971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.959 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.44604 -0.44604 Cosine: 0.959 > 0.500 Length: 1.506 GDIIS step was calculated using 2 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.05070676 RMS(Int)= 0.00174775 Iteration 2 RMS(Cart)= 0.00203931 RMS(Int)= 0.00001028 Iteration 3 RMS(Cart)= 0.00000292 RMS(Int)= 0.00001007 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85028 0.00165 -0.00096 0.00106 0.00010 2.85037 R2 2.29202 -0.00308 0.00088 0.00009 0.00097 2.29299 R3 2.57225 -0.00080 0.00017 -0.00143 -0.00126 2.57099 R4 2.91471 -0.00076 0.00088 -0.00021 0.00066 2.91537 R5 2.07191 -0.00050 0.00091 0.00049 0.00140 2.07331 R6 2.06525 -0.00003 -0.00039 -0.00033 -0.00072 2.06453 R7 2.06843 0.00002 0.00001 0.00005 0.00006 2.06849 R8 2.06818 -0.00021 -0.00016 -0.00038 -0.00054 2.06764 R9 2.06948 -0.00007 0.00015 0.00016 0.00031 2.06979 R10 1.83696 0.00354 -0.00028 0.00157 0.00128 1.83824 A1 2.20137 -0.00016 0.00134 0.00017 0.00151 2.20288 A2 1.94953 0.00013 -0.00070 0.00041 -0.00030 1.94923 A3 2.13180 0.00003 -0.00058 -0.00048 -0.00106 2.13074 A4 1.94697 0.00029 0.00293 0.00376 0.00668 1.95365 A5 1.90798 -0.00068 -0.00076 -0.00299 -0.00374 1.90424 A6 1.87625 -0.00015 -0.00022 -0.00106 -0.00132 1.87493 A7 1.90738 0.00051 -0.00335 -0.00110 -0.00443 1.90295 A8 1.92951 -0.00003 0.00193 0.00192 0.00383 1.93334 A9 1.89482 0.00004 -0.00055 -0.00068 -0.00123 1.89359 A10 1.91946 0.00037 -0.00096 -0.00009 -0.00105 1.91842 A11 1.93553 0.00008 -0.00035 -0.00003 -0.00038 1.93515 A12 1.93636 -0.00000 0.00074 0.00076 0.00150 1.93786 A13 1.89100 -0.00017 0.00071 0.00045 0.00116 1.89216 A14 1.88795 -0.00022 -0.00022 -0.00081 -0.00104 1.88691 A15 1.89221 -0.00007 0.00010 -0.00031 -0.00021 1.89200 A16 1.84321 0.00090 -0.00200 -0.00050 -0.00249 1.84071 D1 -1.80766 -0.00005 -0.06204 -0.05453 -0.11657 -1.92423 D2 2.36402 -0.00042 -0.05922 -0.05357 -0.11280 2.25122 D3 0.31038 -0.00001 -0.05803 -0.05055 -0.10859 0.20179 D4 1.30094 0.00011 -0.06016 -0.05110 -0.11126 1.18968 D5 -0.81057 -0.00026 -0.05735 -0.05014 -0.10749 -0.91805 D6 -2.86421 0.00015 -0.05616 -0.04712 -0.10328 -2.96749 D7 -3.09449 -0.00023 -0.00090 -0.00340 -0.00429 -3.09878 D8 0.01564 -0.00008 0.00094 -0.00012 0.00082 0.01646 D9 3.12557 0.00005 0.00147 -0.00127 0.00021 3.12579 D10 -1.06633 0.00013 0.00150 -0.00078 0.00073 -1.06560 D11 1.03758 0.00009 0.00189 -0.00069 0.00122 1.03880 D12 -1.04575 -0.00027 0.00017 -0.00333 -0.00316 -1.04891 D13 1.04553 -0.00020 0.00021 -0.00284 -0.00264 1.04289 D14 -3.13374 -0.00024 0.00060 -0.00274 -0.00215 -3.13589 D15 1.03878 0.00007 -0.00143 -0.00369 -0.00512 1.03365 D16 3.13005 0.00015 -0.00139 -0.00320 -0.00460 3.12545 D17 -1.04922 0.00011 -0.00100 -0.00310 -0.00411 -1.05333 Item Value Threshold Converged? Maximum Force 0.003537 0.002500 NO RMS Force 0.000818 0.001667 YES Maximum Displacement 0.211499 0.010000 NO RMS Displacement 0.050636 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508353 0.000000 3 C 2.528593 1.542746 0.000000 4 O 1.213400 2.431085 3.438745 0.000000 5 O 1.360508 2.375390 2.999105 2.253213 0.000000 6 H 2.135920 1.097148 2.165097 3.160552 2.588126 7 H 2.110842 1.092500 2.183833 2.561315 3.278363 8 H 3.470177 2.174568 1.094596 4.357251 3.977057 9 H 2.801575 2.186380 1.094148 3.852851 2.742443 10 H 2.792505 2.189185 1.095285 3.392650 3.406717 11 H 1.871639 3.195211 3.831508 2.266245 0.972755 6 7 8 9 10 6 H 0.000000 7 H 1.777002 0.000000 8 H 2.497780 2.516140 0.000000 9 H 2.509696 3.091885 1.775354 0.000000 10 H 3.082530 2.540278 1.772909 1.775811 0.000000 11 H 3.486775 3.968078 4.859293 3.578337 4.055818 11 11 H 0.000000 Framework group C1[X(C3H6O2)] Deg. of freedom 27 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.615079 -0.135077 0.086814 2 6 0 -0.784273 -0.398556 0.584330 3 6 0 -1.853069 0.126122 -0.396718 4 8 0 1.405564 -0.968311 -0.304585 5 8 0 0.907286 1.193680 0.088454 6 1 0 -0.918442 0.093005 1.555978 7 1 0 -0.883766 -1.477376 0.725053 8 1 0 -2.853470 -0.096122 -0.012081 9 1 0 -1.765324 1.209021 -0.526298 10 1 0 -1.752459 -0.348894 -1.378495 11 1 0 1.804241 1.262473 -0.281667 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6574865 3.8979637 3.1138385 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.9799210624 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -268.394868443 A.U. after 12 cycles Convg = 0.6714D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003846002 RMS 0.000875073 Step number 12 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 2.70D-01 DXMaxT set to 8.41D-01 Eigenvalues --- 0.00036 0.00237 0.04021 0.04444 0.05022 Eigenvalues --- 0.05447 0.05581 0.05757 0.10370 0.13283 Eigenvalues --- 0.15914 0.15973 0.16047 0.18068 0.21664 Eigenvalues --- 0.23203 0.28486 0.29537 0.34108 0.34559 Eigenvalues --- 0.34665 0.34700 0.34713 0.37409 0.48759 Eigenvalues --- 0.72261 1.923811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.949 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.52546 -0.52546 Cosine: 0.949 > 0.500 Length: 1.308 GDIIS step was calculated using 2 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.03378314 RMS(Int)= 0.00084466 Iteration 2 RMS(Cart)= 0.00094099 RMS(Int)= 0.00000906 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000905 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85037 0.00169 0.00005 0.00208 0.00213 2.85251 R2 2.29299 -0.00385 0.00051 -0.00055 -0.00004 2.29295 R3 2.57099 -0.00019 -0.00066 -0.00117 -0.00183 2.56915 R4 2.91537 -0.00110 0.00035 -0.00142 -0.00107 2.91429 R5 2.07331 -0.00055 0.00073 0.00010 0.00083 2.07414 R6 2.06453 0.00007 -0.00038 0.00003 -0.00035 2.06418 R7 2.06849 0.00001 0.00003 0.00009 0.00012 2.06861 R8 2.06764 -0.00025 -0.00028 -0.00016 -0.00045 2.06720 R9 2.06979 -0.00010 0.00016 -0.00006 0.00010 2.06989 R10 1.83824 0.00293 0.00067 0.00201 0.00268 1.84092 A1 2.20288 -0.00038 0.00079 -0.00110 -0.00032 2.20256 A2 1.94923 0.00035 -0.00016 0.00067 0.00050 1.94972 A3 2.13074 0.00004 -0.00056 0.00056 -0.00001 2.13072 A4 1.95365 0.00051 0.00351 0.00310 0.00660 1.96025 A5 1.90424 -0.00091 -0.00197 -0.00259 -0.00456 1.89969 A6 1.87493 -0.00018 -0.00069 -0.00193 -0.00266 1.87227 A7 1.90295 0.00069 -0.00233 0.00164 -0.00067 1.90228 A8 1.93334 -0.00010 0.00201 0.00100 0.00300 1.93634 A9 1.89359 -0.00006 -0.00065 -0.00146 -0.00212 1.89147 A10 1.91842 0.00043 -0.00055 0.00058 0.00003 1.91844 A11 1.93515 0.00009 -0.00020 0.00017 -0.00003 1.93513 A12 1.93786 -0.00000 0.00079 0.00005 0.00084 1.93870 A13 1.89216 -0.00020 0.00061 -0.00002 0.00059 1.89275 A14 1.88691 -0.00025 -0.00054 -0.00038 -0.00092 1.88599 A15 1.89200 -0.00009 -0.00011 -0.00042 -0.00053 1.89147 A16 1.84071 0.00132 -0.00131 0.00036 -0.00095 1.83976 D1 -1.92423 -0.00004 -0.06125 -0.02123 -0.08249 -2.00671 D2 2.25122 -0.00063 -0.05927 -0.02354 -0.08280 2.16842 D3 0.20179 0.00003 -0.05706 -0.01936 -0.07643 0.12536 D4 1.18968 0.00032 -0.05846 -0.01623 -0.07469 1.11499 D5 -0.91805 -0.00026 -0.05648 -0.01853 -0.07500 -0.99306 D6 -2.96749 0.00039 -0.05427 -0.01435 -0.06863 -3.03612 D7 -3.09878 -0.00043 -0.00225 -0.00647 -0.00872 -3.10750 D8 0.01646 -0.00009 0.00043 -0.00173 -0.00130 0.01515 D9 3.12579 0.00009 0.00011 0.00498 0.00510 3.13089 D10 -1.06560 0.00017 0.00039 0.00544 0.00583 -1.05977 D11 1.03880 0.00012 0.00064 0.00505 0.00571 1.04451 D12 -1.04891 -0.00026 -0.00166 0.00483 0.00317 -1.04574 D13 1.04289 -0.00018 -0.00139 0.00528 0.00390 1.04679 D14 -3.13589 -0.00023 -0.00113 0.00490 0.00377 -3.13212 D15 1.03365 0.00005 -0.00269 0.00467 0.00197 1.03562 D16 3.12545 0.00013 -0.00242 0.00513 0.00270 3.12815 D17 -1.05333 0.00008 -0.00216 0.00474 0.00257 -1.05076 Item Value Threshold Converged? Maximum Force 0.003846 0.002500 NO RMS Force 0.000875 0.001667 YES Maximum Displacement 0.143712 0.010000 NO RMS Displacement 0.033744 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509482 0.000000 3 C 2.534673 1.542178 0.000000 4 O 1.213377 2.431906 3.475500 0.000000 5 O 1.359538 2.375962 2.965421 2.252321 0.000000 6 H 2.133893 1.097590 2.164431 3.137172 2.616034 7 H 2.109708 1.092316 2.185356 2.554348 3.280864 8 H 3.474880 2.174134 1.094659 4.386268 3.952193 9 H 2.806084 2.185680 1.093913 3.887898 2.700498 10 H 2.803051 2.189326 1.095338 3.455290 3.358798 11 H 1.871162 3.196843 3.814929 2.264659 0.974174 6 7 8 9 10 6 H 0.000000 7 H 1.775856 0.000000 8 H 2.495781 2.518862 0.000000 9 H 2.510093 3.092616 1.775589 0.000000 10 H 3.082592 2.542059 1.772409 1.775324 0.000000 11 H 3.504455 3.968895 4.846909 3.558091 4.029619 11 11 H 0.000000 Framework group C1[X(C3H6O2)] Deg. of freedom 27 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620000 -0.133265 0.078499 2 6 0 -0.777378 -0.457021 0.548660 3 6 0 -1.858774 0.134393 -0.378230 4 8 0 1.448746 -0.930739 -0.308154 5 8 0 0.863790 1.203885 0.109166 6 1 0 -0.913719 -0.052813 1.559961 7 1 0 -0.858722 -1.545143 0.598927 8 1 0 -2.853802 -0.132381 -0.008053 9 1 0 -1.784857 1.225114 -0.417054 10 1 0 -1.759986 -0.254844 -1.397299 11 1 0 1.767713 1.310252 -0.238143 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7507052 3.8965700 3.0941173 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.9884431938 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -268.394904904 A.U. after 12 cycles Convg = 0.5219D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003747660 RMS 0.000780756 Step number 13 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.42D+00 RLast= 1.89D-01 DXMaxT set to 8.41D-01 Eigenvalues --- 0.00049 0.00239 0.03945 0.04397 0.04983 Eigenvalues --- 0.05442 0.05578 0.05853 0.09917 0.13314 Eigenvalues --- 0.15851 0.15978 0.16062 0.18869 0.20357 Eigenvalues --- 0.23005 0.28404 0.29744 0.33023 0.34568 Eigenvalues --- 0.34664 0.34711 0.34802 0.35542 0.53871 Eigenvalues --- 0.66875 1.498321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.948 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.84122 -0.84122 Cosine: 0.948 > 0.500 Length: 1.222 GDIIS step was calculated using 2 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.02838237 RMS(Int)= 0.00063876 Iteration 2 RMS(Cart)= 0.00066611 RMS(Int)= 0.00001466 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00001465 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85251 0.00133 0.00179 0.00168 0.00348 2.85598 R2 2.29295 -0.00375 -0.00004 -0.00109 -0.00113 2.29182 R3 2.56915 0.00047 -0.00154 -0.00001 -0.00155 2.56761 R4 2.91429 -0.00115 -0.00090 -0.00194 -0.00284 2.91145 R5 2.07414 -0.00054 0.00070 -0.00039 0.00032 2.07446 R6 2.06418 0.00016 -0.00029 0.00038 0.00009 2.06427 R7 2.06861 -0.00001 0.00010 0.00001 0.00011 2.06872 R8 2.06720 -0.00022 -0.00037 -0.00006 -0.00043 2.06677 R9 2.06989 -0.00009 0.00008 -0.00008 0.00000 2.06989 R10 1.84092 0.00164 0.00226 0.00071 0.00296 1.84389 A1 2.20256 -0.00044 -0.00027 -0.00125 -0.00154 2.20102 A2 1.94972 0.00047 0.00042 0.00095 0.00135 1.95107 A3 2.13072 -0.00002 -0.00001 0.00036 0.00033 2.13105 A4 1.96025 0.00056 0.00555 0.00224 0.00779 1.96804 A5 1.89969 -0.00094 -0.00383 -0.00304 -0.00689 1.89279 A6 1.87227 -0.00014 -0.00224 -0.00115 -0.00344 1.86883 A7 1.90228 0.00071 -0.00056 0.00282 0.00228 1.90456 A8 1.93634 -0.00015 0.00253 0.00025 0.00277 1.93911 A9 1.89147 -0.00010 -0.00178 -0.00138 -0.00319 1.88828 A10 1.91844 0.00041 0.00002 0.00100 0.00102 1.91946 A11 1.93513 0.00014 -0.00002 0.00087 0.00085 1.93597 A12 1.93870 -0.00002 0.00071 -0.00043 0.00028 1.93897 A13 1.89275 -0.00022 0.00049 -0.00058 -0.00009 1.89266 A14 1.88599 -0.00022 -0.00078 -0.00032 -0.00110 1.88489 A15 1.89147 -0.00010 -0.00045 -0.00060 -0.00104 1.89043 A16 1.83976 0.00147 -0.00080 0.00218 0.00138 1.84114 D1 -2.00671 0.00000 -0.06939 -0.00167 -0.07106 -2.07778 D2 2.16842 -0.00061 -0.06965 -0.00458 -0.07420 2.09422 D3 0.12536 0.00007 -0.06430 -0.00074 -0.06506 0.06030 D4 1.11499 0.00038 -0.06283 0.00170 -0.06114 1.05386 D5 -0.99306 -0.00023 -0.06309 -0.00121 -0.06428 -1.05733 D6 -3.03612 0.00045 -0.05774 0.00263 -0.05513 -3.09125 D7 -3.10750 -0.00046 -0.00734 -0.00572 -0.01306 -3.12056 D8 0.01515 -0.00010 -0.00109 -0.00253 -0.00362 0.01153 D9 3.13089 0.00010 0.00429 -0.00574 -0.00145 3.12944 D10 -1.05977 0.00018 0.00491 -0.00526 -0.00035 -1.06012 D11 1.04451 0.00013 0.00480 -0.00572 -0.00091 1.04360 D12 -1.04574 -0.00024 0.00267 -0.00620 -0.00353 -1.04927 D13 1.04679 -0.00016 0.00328 -0.00572 -0.00243 1.04435 D14 -3.13212 -0.00021 0.00317 -0.00618 -0.00300 -3.13512 D15 1.03562 -0.00000 0.00166 -0.00597 -0.00433 1.03129 D16 3.12815 0.00007 0.00227 -0.00549 -0.00323 3.12492 D17 -1.05076 0.00003 0.00216 -0.00594 -0.00379 -1.05455 Item Value Threshold Converged? Maximum Force 0.003748 0.002500 NO RMS Force 0.000781 0.001667 YES Maximum Displacement 0.121233 0.010000 NO RMS Displacement 0.028369 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511322 0.000000 3 C 2.541538 1.540673 0.000000 4 O 1.212781 2.432135 3.506333 0.000000 5 O 1.358718 2.377939 2.942685 2.251282 0.000000 6 H 2.130546 1.097757 2.164918 3.112394 2.639971 7 H 2.108773 1.092365 2.186054 2.548356 3.282146 8 H 3.480674 2.173597 1.094719 4.409193 3.938471 9 H 2.814970 2.184789 1.093685 3.920472 2.677123 10 H 2.811027 2.188195 1.095338 3.507035 3.318646 11 H 1.872513 3.200893 3.808914 2.265477 0.975743 6 7 8 9 10 6 H 0.000000 7 H 1.773985 0.000000 8 H 2.498690 2.519251 0.000000 9 H 2.510508 3.093149 1.775398 0.000000 10 H 3.082978 2.544661 1.771750 1.774471 0.000000 11 H 3.518465 3.970471 4.844997 3.555024 4.012078 11 11 H 0.000000 Framework group C1[X(C3H6O2)] Deg. of freedom 27 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.624209 -0.131204 0.070089 2 6 0 -0.772020 -0.499131 0.516483 3 6 0 -1.865921 0.140319 -0.359963 4 8 0 1.481179 -0.902899 -0.305311 5 8 0 0.832788 1.210449 0.120857 6 1 0 -0.903505 -0.167557 1.554675 7 1 0 -0.838629 -1.589264 0.495635 8 1 0 -2.855485 -0.165160 -0.005203 9 1 0 -1.807096 1.231815 -0.323603 10 1 0 -1.768653 -0.174994 -1.404416 11 1 0 1.744019 1.344865 -0.201114 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8410069 3.8912773 3.0729898 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.9721472120 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -268.394939588 A.U. after 12 cycles Convg = 0.4073D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002764637 RMS 0.000553992 Step number 14 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.45D+00 RLast= 1.62D-01 DXMaxT set to 8.41D-01 Eigenvalues --- 0.00048 0.00239 0.03820 0.04382 0.04863 Eigenvalues --- 0.05435 0.05563 0.05818 0.09186 0.13190 Eigenvalues --- 0.15785 0.15978 0.16087 0.18255 0.20688 Eigenvalues --- 0.22764 0.27825 0.28909 0.33926 0.34568 Eigenvalues --- 0.34664 0.34711 0.35086 0.35277 0.56178 Eigenvalues --- 0.66709 1.223701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.925 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.87001 -0.87001 Cosine: 0.925 > 0.500 Length: 1.237 GDIIS step was calculated using 2 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.02281276 RMS(Int)= 0.00043294 Iteration 2 RMS(Cart)= 0.00043356 RMS(Int)= 0.00001879 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00001878 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85598 0.00068 0.00302 -0.00027 0.00276 2.85874 R2 2.29182 -0.00276 -0.00098 -0.00119 -0.00217 2.28966 R3 2.56761 0.00091 -0.00135 0.00208 0.00073 2.56834 R4 2.91145 -0.00093 -0.00247 -0.00157 -0.00405 2.90740 R5 2.07446 -0.00037 0.00028 -0.00024 0.00003 2.07449 R6 2.06427 0.00016 0.00008 0.00029 0.00037 2.06464 R7 2.06872 -0.00001 0.00010 -0.00004 0.00006 2.06878 R8 2.06677 -0.00013 -0.00037 0.00001 -0.00036 2.06641 R9 2.06989 -0.00005 0.00000 0.00005 0.00005 2.06993 R10 1.84389 0.00015 0.00258 -0.00163 0.00095 1.84483 A1 2.20102 -0.00029 -0.00134 0.00027 -0.00109 2.19993 A2 1.95107 0.00028 0.00117 -0.00060 0.00054 1.95161 A3 2.13105 0.00001 0.00028 0.00034 0.00059 2.13165 A4 1.96804 0.00035 0.00678 0.00039 0.00716 1.97519 A5 1.89279 -0.00070 -0.00600 -0.00231 -0.00834 1.88446 A6 1.86883 -0.00003 -0.00299 0.00075 -0.00229 1.86654 A7 1.90456 0.00056 0.00198 0.00190 0.00392 1.90847 A8 1.93911 -0.00012 0.00241 0.00022 0.00263 1.94174 A9 1.88828 -0.00011 -0.00277 -0.00112 -0.00394 1.88433 A10 1.91946 0.00029 0.00089 0.00062 0.00151 1.92097 A11 1.93597 0.00013 0.00074 0.00054 0.00128 1.93725 A12 1.93897 0.00001 0.00024 0.00015 0.00040 1.93937 A13 1.89266 -0.00018 -0.00007 -0.00043 -0.00051 1.89215 A14 1.88489 -0.00017 -0.00096 -0.00043 -0.00138 1.88350 A15 1.89043 -0.00010 -0.00091 -0.00051 -0.00142 1.88901 A16 1.84114 0.00114 0.00120 0.00189 0.00309 1.84423 D1 -2.07778 0.00003 -0.06183 0.00331 -0.05853 -2.13630 D2 2.09422 -0.00042 -0.06456 0.00225 -0.06226 2.03196 D3 0.06030 0.00009 -0.05660 0.00435 -0.05228 0.00802 D4 1.05386 0.00029 -0.05319 0.00431 -0.04890 1.00496 D5 -1.05733 -0.00016 -0.05592 0.00325 -0.05263 -1.10997 D6 -3.09125 0.00034 -0.04797 0.00535 -0.04265 -3.13390 D7 -3.12056 -0.00032 -0.01136 -0.00185 -0.01322 -3.13379 D8 0.01153 -0.00007 -0.00315 -0.00090 -0.00404 0.00749 D9 3.12944 0.00010 -0.00126 -0.00030 -0.00155 3.12789 D10 -1.06012 0.00015 -0.00030 -0.00009 -0.00039 -1.06050 D11 1.04360 0.00012 -0.00079 -0.00027 -0.00106 1.04254 D12 -1.04927 -0.00017 -0.00307 -0.00165 -0.00471 -1.05398 D13 1.04435 -0.00012 -0.00212 -0.00144 -0.00354 1.04081 D14 -3.13512 -0.00015 -0.00261 -0.00161 -0.00421 -3.13933 D15 1.03129 -0.00003 -0.00376 -0.00169 -0.00547 1.02583 D16 3.12492 0.00003 -0.00281 -0.00148 -0.00430 3.12062 D17 -1.05455 -0.00001 -0.00330 -0.00166 -0.00497 -1.05952 Item Value Threshold Converged? Maximum Force 0.002765 0.002500 NO RMS Force 0.000554 0.001667 YES Maximum Displacement 0.096875 0.010000 NO RMS Displacement 0.022810 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512782 0.000000 3 C 2.546987 1.538532 0.000000 4 O 1.211634 2.431813 3.529950 0.000000 5 O 1.359107 2.379927 2.925869 2.251011 0.000000 6 H 2.125655 1.097774 2.165938 3.088206 2.657888 7 H 2.108465 1.092559 2.186191 2.545042 3.283316 8 H 3.485451 2.172833 1.094752 4.426608 3.928929 9 H 2.822755 2.183672 1.093495 3.945293 2.661531 10 H 2.817550 2.186605 1.095362 3.548519 3.287187 11 H 1.875315 3.204728 3.805681 2.268849 0.976244 6 7 8 9 10 6 H 0.000000 7 H 1.771619 0.000000 8 H 2.503201 2.519016 0.000000 9 H 2.511677 3.093494 1.774944 0.000000 10 H 3.083702 2.547161 1.770904 1.773426 0.000000 11 H 3.526896 3.973155 4.844821 3.554647 4.000503 11 11 H 0.000000 Framework group C1[X(C3H6O2)] Deg. of freedom 27 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627524 -0.129902 0.062509 2 6 0 -0.767692 -0.529345 0.489504 3 6 0 -1.871878 0.144088 -0.343770 4 8 0 1.505189 -0.882573 -0.299771 5 8 0 0.809814 1.215383 0.126940 6 1 0 -0.890374 -0.254959 1.545330 7 1 0 -0.823941 -1.617943 0.415510 8 1 0 -2.856804 -0.190219 -0.002241 9 1 0 -1.824856 1.232526 -0.249845 10 1 0 -1.777955 -0.112738 -1.404448 11 1 0 1.726187 1.371819 -0.171119 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9148565 3.8877795 3.0551702 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.9619953045 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -268.394961855 A.U. after 12 cycles Convg = 0.2616D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001104505 RMS 0.000244267 Step number 15 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.34D+00 RLast= 1.32D-01 DXMaxT set to 8.41D-01 Eigenvalues --- 0.00056 0.00239 0.03675 0.04337 0.04763 Eigenvalues --- 0.05423 0.05544 0.05740 0.08585 0.13005 Eigenvalues --- 0.15673 0.15978 0.16085 0.17338 0.20857 Eigenvalues --- 0.22537 0.27103 0.28729 0.34028 0.34568 Eigenvalues --- 0.34662 0.34712 0.35043 0.35355 0.51574 Eigenvalues --- 0.68666 1.117771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.48382 -0.96376 0.49822 -0.34251 0.04167 DIIS coeff's: 0.25560 -0.12866 0.15562 Cosine: 0.572 > 0.500 Length: 4.537 GDIIS step was calculated using 8 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.03822412 RMS(Int)= 0.00099102 Iteration 2 RMS(Cart)= 0.00117737 RMS(Int)= 0.00003765 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00003764 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85874 0.00024 0.00076 0.00029 0.00105 2.85979 R2 2.28966 -0.00110 -0.00150 0.00006 -0.00144 2.28821 R3 2.56834 0.00055 0.00126 -0.00011 0.00115 2.56949 R4 2.90740 -0.00043 -0.00155 -0.00018 -0.00173 2.90567 R5 2.07449 -0.00011 -0.00127 0.00009 -0.00118 2.07331 R6 2.06464 0.00009 0.00063 0.00003 0.00066 2.06530 R7 2.06878 0.00000 -0.00003 0.00005 0.00002 2.06880 R8 2.06641 -0.00003 0.00032 0.00009 0.00041 2.06681 R9 2.06993 -0.00002 -0.00019 -0.00002 -0.00020 2.06973 R10 1.84483 -0.00041 -0.00062 -0.00015 -0.00077 1.84406 A1 2.19993 -0.00011 -0.00131 0.00005 -0.00121 2.19871 A2 1.95161 0.00011 0.00015 -0.00005 0.00014 1.95176 A3 2.13165 -0.00000 0.00103 -0.00001 0.00106 2.13271 A4 1.97519 0.00016 -0.00450 0.00012 -0.00433 1.97086 A5 1.88446 -0.00030 0.00086 -0.00002 0.00083 1.88529 A6 1.86654 0.00000 0.00087 -0.00005 0.00098 1.86753 A7 1.90847 0.00024 0.00482 0.00007 0.00482 1.91329 A8 1.94174 -0.00007 -0.00260 -0.00009 -0.00264 1.93910 A9 1.88433 -0.00006 0.00052 -0.00004 0.00051 1.88484 A10 1.92097 0.00013 0.00136 0.00022 0.00158 1.92255 A11 1.93725 0.00008 0.00062 0.00023 0.00086 1.93811 A12 1.93937 0.00000 -0.00099 -0.00017 -0.00116 1.93821 A13 1.89215 -0.00009 -0.00112 -0.00024 -0.00137 1.89078 A14 1.88350 -0.00007 0.00031 -0.00000 0.00031 1.88381 A15 1.88901 -0.00005 -0.00022 -0.00005 -0.00028 1.88873 A16 1.84423 0.00050 0.00293 0.00009 0.00302 1.84725 D1 -2.13630 0.00004 0.08762 0.00021 0.08784 -2.04846 D2 2.03196 -0.00016 0.08394 0.00005 0.08395 2.11591 D3 0.00802 0.00006 0.08228 0.00014 0.08245 0.09047 D4 1.00496 0.00014 0.08460 -0.00032 0.08429 1.08925 D5 -1.10997 -0.00006 0.08093 -0.00048 0.08040 -1.02956 D6 -3.13390 0.00016 0.07926 -0.00039 0.07890 -3.05500 D7 -3.13379 -0.00013 0.00159 0.00009 0.00166 -3.13212 D8 0.00749 -0.00003 -0.00133 -0.00042 -0.00174 0.00576 D9 3.12789 0.00005 -0.00141 0.00036 -0.00110 3.12679 D10 -1.06050 0.00007 -0.00152 0.00035 -0.00122 -1.06172 D11 1.04254 0.00006 -0.00205 0.00032 -0.00177 1.04077 D12 -1.05398 -0.00006 0.00002 0.00046 0.00047 -1.05350 D13 1.04081 -0.00004 -0.00009 0.00045 0.00035 1.04116 D14 -3.13933 -0.00005 -0.00062 0.00043 -0.00020 -3.13953 D15 1.02583 -0.00002 0.00211 0.00040 0.00255 1.02838 D16 3.12062 -0.00000 0.00199 0.00039 0.00243 3.12305 D17 -1.05952 -0.00001 0.00147 0.00037 0.00188 -1.05764 Item Value Threshold Converged? Maximum Force 0.001105 0.002500 YES RMS Force 0.000244 0.001667 YES Maximum Displacement 0.150422 0.010000 NO RMS Displacement 0.038257 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513336 0.000000 3 C 2.543035 1.537616 0.000000 4 O 1.210870 2.430921 3.494871 0.000000 5 O 1.359714 2.381002 2.965756 2.251551 0.000000 6 H 2.126294 1.097151 2.168208 3.111813 2.624179 7 H 2.109939 1.092910 2.183753 2.546716 3.283671 8 H 3.483506 2.173186 1.094763 4.400384 3.957881 9 H 2.819081 2.183640 1.093710 3.913033 2.706206 10 H 2.810638 2.184879 1.095254 3.487195 3.349065 11 H 1.877602 3.206719 3.831862 2.272847 0.975837 6 7 8 9 10 6 H 0.000000 7 H 1.771724 0.000000 8 H 2.507411 2.518381 0.000000 9 H 2.515692 3.092426 1.774253 0.000000 10 H 3.084336 2.542543 1.771024 1.773336 0.000000 11 H 3.504887 3.975709 4.864921 3.581948 4.044155 11 11 H 0.000000 Framework group C1[X(C3H6O2)] Deg. of freedom 27 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622958 -0.132279 0.069001 2 6 0 -0.777611 -0.472928 0.530031 3 6 0 -1.868081 0.139090 -0.364715 4 8 0 1.461046 -0.922673 -0.303949 5 8 0 0.857678 1.206344 0.111642 6 1 0 -0.895292 -0.106348 1.557412 7 1 0 -0.851126 -1.563178 0.550088 8 1 0 -2.859828 -0.147345 -0.000160 9 1 0 -1.805343 1.230990 -0.369254 10 1 0 -1.773499 -0.213589 -1.397311 11 1 0 1.771699 1.326808 -0.208219 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8077650 3.8825559 3.0725995 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.9110601756 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -268.394960410 A.U. after 12 cycles Convg = 0.3734D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000581359 RMS 0.000145139 Step number 16 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-8.16D-02 RLast= 2.04D-01 DXMaxT set to 4.20D-01 Eigenvalues --- 0.00044 0.00241 0.03617 0.04285 0.04708 Eigenvalues --- 0.05438 0.05515 0.05802 0.08572 0.12803 Eigenvalues --- 0.15199 0.15942 0.16070 0.16146 0.21641 Eigenvalues --- 0.24346 0.26196 0.29363 0.33827 0.34592 Eigenvalues --- 0.34668 0.34712 0.34901 0.35558 0.44382 Eigenvalues --- 0.67556 1.069451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.373 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.10618 1.55493 -1.03023 0.39586 -0.33078 DIIS coeff's: 0.30404 Cosine: 0.722 > 0.500 Length: 1.738 GDIIS step was calculated using 6 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.02368214 RMS(Int)= 0.00039881 Iteration 2 RMS(Cart)= 0.00045481 RMS(Int)= 0.00001670 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00001670 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85979 -0.00015 -0.00037 0.00038 0.00001 2.85980 R2 2.28821 0.00008 -0.00002 -0.00000 -0.00003 2.28819 R3 2.56949 0.00001 0.00037 -0.00012 0.00024 2.56973 R4 2.90567 0.00010 -0.00031 -0.00015 -0.00045 2.90522 R5 2.07331 0.00005 0.00055 0.00006 0.00062 2.07393 R6 2.06530 -0.00013 -0.00017 -0.00001 -0.00018 2.06512 R7 2.06880 -0.00002 -0.00003 0.00005 0.00002 2.06882 R8 2.06681 0.00001 -0.00029 0.00006 -0.00023 2.06658 R9 2.06973 0.00006 0.00012 0.00001 0.00014 2.06987 R10 1.84406 -0.00011 -0.00010 -0.00003 -0.00012 1.84394 A1 2.19871 0.00051 0.00046 0.00027 0.00075 2.19946 A2 1.95176 -0.00058 -0.00016 -0.00023 -0.00037 1.95139 A3 2.13271 0.00007 -0.00035 -0.00004 -0.00037 2.13234 A4 1.97086 -0.00024 0.00387 -0.00013 0.00376 1.97463 A5 1.88529 0.00016 -0.00269 -0.00009 -0.00278 1.88250 A6 1.86753 0.00002 -0.00079 0.00002 -0.00070 1.86682 A7 1.91329 -0.00012 -0.00123 0.00004 -0.00122 1.91208 A8 1.93910 0.00014 0.00199 -0.00005 0.00195 1.94106 A9 1.88484 0.00007 -0.00156 0.00021 -0.00133 1.88351 A10 1.92255 0.00000 -0.00048 0.00027 -0.00021 1.92235 A11 1.93811 -0.00002 -0.00012 0.00022 0.00009 1.93820 A12 1.93821 0.00004 0.00076 -0.00009 0.00067 1.93888 A13 1.89078 0.00001 0.00058 -0.00023 0.00034 1.89113 A14 1.88381 -0.00005 -0.00049 -0.00014 -0.00063 1.88318 A15 1.88873 0.00001 -0.00026 -0.00004 -0.00029 1.88844 A16 1.84725 0.00003 -0.00043 0.00020 -0.00023 1.84702 D1 -2.04846 -0.00007 -0.05774 0.00155 -0.05618 -2.10464 D2 2.11591 0.00013 -0.05673 0.00164 -0.05511 2.06080 D3 0.09047 -0.00004 -0.05327 0.00143 -0.05182 0.03865 D4 1.08925 -0.00017 -0.05327 0.00077 -0.05249 1.03675 D5 -1.02956 0.00003 -0.05226 0.00086 -0.05143 -1.08099 D6 -3.05500 -0.00014 -0.04880 0.00065 -0.04814 -3.10314 D7 -3.13212 0.00009 -0.00434 0.00048 -0.00385 -3.13598 D8 0.00576 -0.00000 -0.00007 -0.00027 -0.00033 0.00542 D9 3.12679 -0.00001 0.00056 0.00055 0.00109 3.12789 D10 -1.06172 -0.00001 0.00089 0.00057 0.00145 -1.06027 D11 1.04077 0.00003 0.00100 0.00061 0.00159 1.04236 D12 -1.05350 -0.00005 -0.00119 0.00038 -0.00081 -1.05431 D13 1.04116 -0.00005 -0.00085 0.00040 -0.00045 1.04071 D14 -3.13953 -0.00002 -0.00075 0.00044 -0.00031 -3.13984 D15 1.02838 0.00004 -0.00269 0.00064 -0.00202 1.02636 D16 3.12305 0.00004 -0.00236 0.00067 -0.00167 3.12138 D17 -1.05764 0.00008 -0.00225 0.00070 -0.00153 -1.05917 Item Value Threshold Converged? Maximum Force 0.000581 0.002500 YES RMS Force 0.000145 0.001667 YES Maximum Displacement 0.095952 0.010000 NO RMS Displacement 0.023670 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513342 0.000000 3 C 2.546006 1.537375 0.000000 4 O 1.210857 2.431372 3.517507 0.000000 5 O 1.359842 2.380813 2.941676 2.251426 0.000000 6 H 2.124469 1.097477 2.167346 3.094672 2.643967 7 H 2.109345 1.092812 2.184869 2.545356 3.284347 8 H 3.485478 2.172831 1.094773 4.417621 3.940607 9 H 2.822239 2.183402 1.093588 3.934371 2.679072 10 H 2.815742 2.185201 1.095326 3.527005 3.312049 11 H 1.877513 3.206461 3.817399 2.272369 0.975771 6 7 8 9 10 6 H 0.000000 7 H 1.771051 0.000000 8 H 2.506431 2.518893 0.000000 9 H 2.514430 3.093075 1.774383 0.000000 10 H 3.084201 2.545090 1.770683 1.773107 0.000000 11 H 3.516613 3.975788 4.853998 3.566401 4.020433 11 11 H 0.000000 Framework group C1[X(C3H6O2)] Deg. of freedom 27 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626008 -0.131124 0.064109 2 6 0 -0.771860 -0.508477 0.504306 3 6 0 -1.870967 0.142545 -0.351063 4 8 0 1.488745 -0.898006 -0.301610 5 8 0 0.828237 1.212377 0.121394 6 1 0 -0.889911 -0.200063 1.550920 7 1 0 -0.834727 -1.598806 0.465980 8 1 0 -2.858620 -0.173518 -0.000103 9 1 0 -1.818269 1.233399 -0.294533 10 1 0 -1.777645 -0.150443 -1.402343 11 1 0 1.744229 1.356800 -0.182300 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8741140 3.8849734 3.0604317 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.9358330123 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -268.394966947 A.U. after 11 cycles Convg = 0.8254D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000255884 RMS 0.000061324 Step number 17 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.97D-01 RLast= 1.29D-01 DXMaxT set to 4.20D-01 Eigenvalues --- 0.00042 0.00243 0.03636 0.04287 0.04699 Eigenvalues --- 0.05430 0.05520 0.05760 0.08562 0.12918 Eigenvalues --- 0.15555 0.15938 0.16046 0.16281 0.21612 Eigenvalues --- 0.21859 0.26415 0.28959 0.33324 0.34581 Eigenvalues --- 0.34662 0.34712 0.34896 0.35260 0.44779 Eigenvalues --- 0.66000 1.086801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.056 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.26807 -0.37844 0.12592 0.05385 -0.26519 DIIS coeff's: 0.19580 Cosine: 0.654 > 0.500 Length: 1.556 GDIIS step was calculated using 6 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00525786 RMS(Int)= 0.00001976 Iteration 2 RMS(Cart)= 0.00002201 RMS(Int)= 0.00000419 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000419 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85980 -0.00004 -0.00025 0.00019 -0.00006 2.85974 R2 2.28819 0.00001 0.00005 -0.00006 -0.00001 2.28818 R3 2.56973 -0.00001 0.00020 -0.00005 0.00015 2.56988 R4 2.90522 0.00003 0.00002 -0.00003 -0.00002 2.90520 R5 2.07393 0.00003 0.00015 0.00004 0.00019 2.07412 R6 2.06512 -0.00006 -0.00004 -0.00008 -0.00013 2.06499 R7 2.06882 -0.00001 -0.00001 0.00002 0.00000 2.06883 R8 2.06658 -0.00000 -0.00005 -0.00001 -0.00007 2.06651 R9 2.06987 0.00003 0.00004 0.00004 0.00008 2.06995 R10 1.84394 -0.00006 -0.00025 0.00011 -0.00014 1.84380 A1 2.19946 0.00023 0.00027 0.00036 0.00064 2.20010 A2 1.95139 -0.00026 -0.00011 -0.00050 -0.00060 1.95079 A3 2.13234 0.00003 -0.00018 0.00013 -0.00004 2.13230 A4 1.97463 -0.00009 0.00085 -0.00031 0.00054 1.97517 A5 1.88250 0.00007 -0.00055 0.00004 -0.00051 1.88199 A6 1.86682 -0.00000 -0.00005 -0.00014 -0.00018 1.86664 A7 1.91208 -0.00005 -0.00051 -0.00003 -0.00055 1.91153 A8 1.94106 0.00006 0.00046 0.00019 0.00065 1.94171 A9 1.88351 0.00003 -0.00028 0.00028 0.00001 1.88352 A10 1.92235 0.00001 -0.00014 0.00011 -0.00004 1.92231 A11 1.93820 -0.00001 0.00001 -0.00004 -0.00002 1.93818 A12 1.93888 0.00002 0.00017 0.00007 0.00024 1.93911 A13 1.89113 0.00000 0.00011 -0.00001 0.00010 1.89123 A14 1.88318 -0.00003 -0.00012 -0.00017 -0.00029 1.88289 A15 1.88844 0.00001 -0.00004 0.00003 -0.00000 1.88843 A16 1.84702 0.00003 -0.00006 0.00006 -0.00000 1.84702 D1 -2.10464 -0.00003 -0.01445 0.00199 -0.01245 -2.11710 D2 2.06080 0.00005 -0.01395 0.00220 -0.01175 2.04905 D3 0.03865 -0.00001 -0.01335 0.00193 -0.01142 0.02723 D4 1.03675 -0.00005 -0.01375 0.00215 -0.01160 1.02515 D5 -1.08099 0.00003 -0.01325 0.00236 -0.01090 -1.09189 D6 -3.10314 -0.00003 -0.01266 0.00209 -0.01056 -3.11370 D7 -3.13598 0.00002 -0.00062 -0.00012 -0.00074 -3.13672 D8 0.00542 0.00000 0.00004 0.00003 0.00007 0.00550 D9 3.12789 -0.00001 -0.00071 0.00101 0.00030 3.12819 D10 -1.06027 -0.00001 -0.00065 0.00105 0.00039 -1.05988 D11 1.04236 0.00001 -0.00057 0.00111 0.00053 1.04290 D12 -1.05431 -0.00002 -0.00121 0.00083 -0.00038 -1.05469 D13 1.04071 -0.00002 -0.00115 0.00087 -0.00028 1.04043 D14 -3.13984 -0.00001 -0.00107 0.00093 -0.00014 -3.13998 D15 1.02636 0.00002 -0.00160 0.00128 -0.00031 1.02604 D16 3.12138 0.00002 -0.00153 0.00131 -0.00022 3.12116 D17 -1.05917 0.00003 -0.00146 0.00138 -0.00008 -1.05925 Item Value Threshold Converged? Maximum Force 0.000256 0.002500 YES RMS Force 0.000061 0.001667 YES Maximum Displacement 0.020780 0.010000 NO RMS Displacement 0.005258 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513310 0.000000 3 C 2.546426 1.537367 0.000000 4 O 1.210850 2.431727 3.522388 0.000000 5 O 1.359923 2.380368 2.935614 2.251468 0.000000 6 H 2.124136 1.097577 2.167011 3.091217 2.647809 7 H 2.109133 1.092746 2.185277 2.545598 3.284059 8 H 3.485748 2.172800 1.094776 4.421504 3.936025 9 H 2.822575 2.183353 1.093552 3.938579 2.672211 10 H 2.816747 2.185397 1.095370 3.535765 3.303329 11 H 1.877527 3.206090 3.813378 2.272386 0.975696 6 7 8 9 10 6 H 0.000000 7 H 1.771085 0.000000 8 H 2.506109 2.519268 0.000000 9 H 2.513856 3.093294 1.774423 0.000000 10 H 3.084151 2.545853 1.770533 1.773110 0.000000 11 H 3.518783 3.975590 4.850768 3.561790 4.014575 11 11 H 0.000000 Framework group C1[X(C3H6O2)] Deg. of freedom 27 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626703 -0.130941 0.063028 2 6 0 -0.770400 -0.516238 0.498640 3 6 0 -1.871354 0.142895 -0.348082 4 8 0 1.495176 -0.892218 -0.300799 5 8 0 0.821049 1.213672 0.123332 6 1 0 -0.888639 -0.220094 1.548875 7 1 0 -0.830752 -1.606132 0.447836 8 1 0 -2.858132 -0.179391 -0.000326 9 1 0 -1.820715 1.233052 -0.278439 10 1 0 -1.778483 -0.137204 -1.402954 11 1 0 1.737221 1.363834 -0.176773 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8895605 3.8859758 3.0581696 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.9460123992 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -268.394967471 A.U. after 9 cycles Convg = 0.7255D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000057541 RMS 0.000016539 Step number 18 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.38D+00 RLast= 2.82D-02 DXMaxT set to 4.20D-01 Eigenvalues --- 0.00045 0.00242 0.03614 0.04307 0.04684 Eigenvalues --- 0.05426 0.05521 0.05661 0.08487 0.12962 Eigenvalues --- 0.15526 0.15924 0.16072 0.16309 0.21640 Eigenvalues --- 0.21870 0.25952 0.28658 0.33645 0.34559 Eigenvalues --- 0.34663 0.34693 0.34732 0.35414 0.45260 Eigenvalues --- 0.65770 1.082871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.439 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.62178 -0.62226 0.09268 -0.34242 0.34686 DIIS coeff's: -0.10888 0.00305 -0.12103 0.13023 Cosine: 0.526 > 0.500 Length: 8.443 GDIIS step was calculated using 9 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.01219464 RMS(Int)= 0.00010705 Iteration 2 RMS(Cart)= 0.00012139 RMS(Int)= 0.00000798 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000798 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85974 0.00002 -0.00004 0.00007 0.00002 2.85977 R2 2.28818 -0.00004 0.00003 -0.00004 -0.00001 2.28817 R3 2.56988 -0.00002 -0.00015 0.00004 -0.00010 2.56978 R4 2.90520 0.00001 0.00032 -0.00002 0.00030 2.90551 R5 2.07412 -0.00000 -0.00026 -0.00006 -0.00031 2.07381 R6 2.06499 -0.00001 0.00003 0.00001 0.00004 2.06503 R7 2.06883 0.00000 -0.00000 -0.00000 -0.00001 2.06882 R8 2.06651 -0.00001 0.00010 -0.00000 0.00010 2.06661 R9 2.06995 0.00000 -0.00003 -0.00001 -0.00004 2.06991 R10 1.84380 0.00001 -0.00007 0.00008 0.00001 1.84381 A1 2.20010 0.00006 0.00001 0.00002 0.00003 2.20014 A2 1.95079 -0.00005 -0.00016 -0.00005 -0.00021 1.95057 A3 2.13230 -0.00001 0.00013 0.00004 0.00018 2.13248 A4 1.97517 -0.00002 -0.00210 -0.00015 -0.00224 1.97292 A5 1.88199 0.00001 0.00149 0.00006 0.00154 1.88353 A6 1.86664 0.00000 0.00033 0.00009 0.00045 1.86709 A7 1.91153 -0.00001 0.00037 -0.00001 0.00034 1.91187 A8 1.94171 0.00001 -0.00086 -0.00006 -0.00091 1.94080 A9 1.88352 0.00001 0.00093 0.00009 0.00102 1.88454 A10 1.92231 0.00001 0.00013 -0.00004 0.00009 1.92240 A11 1.93818 -0.00001 -0.00007 -0.00007 -0.00013 1.93805 A12 1.93911 0.00001 -0.00027 0.00000 -0.00027 1.93884 A13 1.89123 0.00000 -0.00017 0.00003 -0.00014 1.89110 A14 1.88289 -0.00001 0.00017 0.00004 0.00021 1.88310 A15 1.88843 0.00001 0.00020 0.00005 0.00025 1.88869 A16 1.84702 0.00003 0.00025 0.00006 0.00031 1.84733 D1 -2.11710 -0.00000 0.02835 0.00071 0.02907 -2.08803 D2 2.04905 0.00001 0.02821 0.00078 0.02899 2.07804 D3 0.02723 -0.00000 0.02620 0.00060 0.02681 0.05404 D4 1.02515 -0.00000 0.02641 0.00043 0.02684 1.05199 D5 -1.09189 0.00001 0.02627 0.00050 0.02676 -1.06513 D6 -3.11370 -0.00001 0.02426 0.00032 0.02458 -3.08912 D7 -3.13672 0.00000 0.00215 0.00009 0.00224 -3.13449 D8 0.00550 -0.00000 0.00028 -0.00018 0.00011 0.00561 D9 3.12819 0.00000 -0.00016 0.00013 -0.00004 3.12815 D10 -1.05988 0.00000 -0.00032 0.00010 -0.00023 -1.06011 D11 1.04290 0.00000 -0.00029 0.00011 -0.00019 1.04271 D12 -1.05469 -0.00001 0.00059 0.00010 0.00068 -1.05401 D13 1.04043 -0.00000 0.00042 0.00006 0.00049 1.04092 D14 -3.13998 -0.00000 0.00046 0.00008 0.00054 -3.13945 D15 1.02604 0.00000 0.00143 0.00016 0.00160 1.02765 D16 3.12116 0.00000 0.00127 0.00013 0.00141 3.12257 D17 -1.05925 0.00001 0.00130 0.00015 0.00146 -1.05779 Item Value Threshold Converged? Maximum Force 0.000058 0.002500 YES RMS Force 0.000017 0.001667 YES Maximum Displacement 0.049354 0.010000 NO RMS Displacement 0.012197 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513323 0.000000 3 C 2.544687 1.537527 0.000000 4 O 1.210846 2.431756 3.510864 0.000000 5 O 1.359868 2.380164 2.947047 2.251525 0.000000 6 H 2.125172 1.097411 2.167281 3.100636 2.637081 7 H 2.109499 1.092767 2.184782 2.546556 3.283760 8 H 3.484594 2.173005 1.094772 4.412998 3.943837 9 H 2.820368 2.183438 1.093603 3.927328 2.684368 10 H 2.814188 2.185327 1.095348 3.515506 3.322169 11 H 1.877694 3.206086 3.819891 2.272802 0.975702 6 7 8 9 10 6 H 0.000000 7 H 1.771624 0.000000 8 H 2.506293 2.519293 0.000000 9 H 2.514309 3.092961 1.774374 0.000000 10 H 3.084151 2.544474 1.770648 1.773297 0.000000 11 H 3.512441 3.975805 4.855409 3.567907 4.026486 11 11 H 0.000000 Framework group C1[X(C3H6O2)] Deg. of freedom 27 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625187 -0.131685 0.065654 2 6 0 -0.773364 -0.498894 0.512151 3 6 0 -1.869540 0.141149 -0.355451 4 8 0 1.481643 -0.904294 -0.302728 5 8 0 0.835232 1.210803 0.119035 6 1 0 -0.891991 -0.172677 1.553218 7 1 0 -0.839053 -1.589477 0.490896 8 1 0 -2.858613 -0.165819 -0.000440 9 1 0 -1.813389 1.232634 -0.317042 10 1 0 -1.775971 -0.169886 -1.401534 11 1 0 1.750321 1.349738 -0.189676 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8544233 3.8852308 3.0650003 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.9372061308 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -268.394966650 A.U. after 11 cycles Convg = 0.3061D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000149058 RMS 0.000038023 Step number 19 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.18D+00 RLast= 6.68D-02 DXMaxT set to 2.10D-01 Eigenvalues --- 0.00039 0.00243 0.03637 0.04309 0.04754 Eigenvalues --- 0.05381 0.05494 0.05530 0.08563 0.12928 Eigenvalues --- 0.15401 0.15679 0.16045 0.16106 0.20611 Eigenvalues --- 0.21853 0.25579 0.28165 0.33822 0.34481 Eigenvalues --- 0.34631 0.34682 0.34727 0.35599 0.45431 Eigenvalues --- 0.65897 1.060991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.393 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.82689 0.30948 0.05915 -0.25907 0.05969 DIIS coeff's: -0.04445 0.05836 -0.02202 -0.02168 -0.08870 DIIS coeff's: 0.12236 Cosine: 0.593 > 0.500 Length: 1.163 GDIIS step was calculated using 11 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00367811 RMS(Int)= 0.00001105 Iteration 2 RMS(Cart)= 0.00001096 RMS(Int)= 0.00000538 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000538 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85977 -0.00004 0.00001 0.00002 0.00003 2.85980 R2 2.28817 -0.00001 -0.00004 -0.00000 -0.00004 2.28813 R3 2.56978 0.00001 0.00006 0.00000 0.00006 2.56984 R4 2.90551 0.00004 -0.00007 0.00002 -0.00005 2.90545 R5 2.07381 0.00000 0.00009 -0.00001 0.00008 2.07389 R6 2.06503 -0.00003 -0.00004 0.00000 -0.00004 2.06499 R7 2.06882 -0.00001 0.00000 0.00000 0.00001 2.06882 R8 2.06661 0.00000 -0.00005 -0.00000 -0.00005 2.06656 R9 2.06991 0.00001 0.00003 -0.00001 0.00002 2.06993 R10 1.84381 0.00000 0.00002 -0.00000 0.00002 1.84383 A1 2.20014 0.00013 0.00014 -0.00000 0.00015 2.20028 A2 1.95057 -0.00015 -0.00009 -0.00002 -0.00010 1.95048 A3 2.13248 0.00002 -0.00007 0.00002 -0.00005 2.13243 A4 1.97292 -0.00007 0.00057 0.00001 0.00058 1.97351 A5 1.88353 0.00004 -0.00050 -0.00000 -0.00051 1.88303 A6 1.86709 0.00001 -0.00015 0.00004 -0.00009 1.86701 A7 1.91187 -0.00003 -0.00015 -0.00001 -0.00017 1.91170 A8 1.94080 0.00003 0.00033 -0.00003 0.00031 1.94111 A9 1.88454 0.00002 -0.00019 0.00000 -0.00018 1.88436 A10 1.92240 0.00000 -0.00002 0.00001 -0.00000 1.92240 A11 1.93805 -0.00001 0.00001 -0.00001 0.00000 1.93805 A12 1.93884 0.00001 0.00013 -0.00002 0.00011 1.93896 A13 1.89110 0.00000 0.00006 0.00001 0.00007 1.89116 A14 1.88310 -0.00001 -0.00014 0.00000 -0.00014 1.88296 A15 1.88869 0.00000 -0.00005 0.00001 -0.00005 1.88864 A16 1.84733 0.00001 0.00001 -0.00001 0.00000 1.84733 D1 -2.08803 -0.00002 -0.00878 -0.00002 -0.00880 -2.09683 D2 2.07804 0.00004 -0.00860 -0.00000 -0.00861 2.06943 D3 0.05404 -0.00001 -0.00808 -0.00003 -0.00810 0.04594 D4 1.05199 -0.00005 -0.00811 0.00000 -0.00811 1.04389 D5 -1.06513 0.00001 -0.00793 0.00002 -0.00791 -1.07304 D6 -3.08912 -0.00004 -0.00741 -0.00000 -0.00741 -3.09653 D7 -3.13449 0.00003 -0.00062 -0.00001 -0.00064 -3.13512 D8 0.00561 0.00000 0.00002 0.00001 0.00003 0.00564 D9 3.12815 -0.00000 0.00010 0.00000 0.00009 3.12825 D10 -1.06011 0.00000 0.00017 0.00001 0.00018 -1.05993 D11 1.04271 0.00001 0.00020 0.00000 0.00019 1.04291 D12 -1.05401 -0.00002 -0.00027 -0.00001 -0.00028 -1.05429 D13 1.04092 -0.00002 -0.00020 -0.00000 -0.00020 1.04071 D14 -3.13945 -0.00001 -0.00018 -0.00001 -0.00019 -3.13963 D15 1.02765 0.00001 -0.00040 -0.00003 -0.00042 1.02722 D16 3.12257 0.00001 -0.00033 -0.00002 -0.00034 3.12223 D17 -1.05779 0.00002 -0.00030 -0.00003 -0.00032 -1.05812 Item Value Threshold Converged? Maximum Force 0.000149 0.002500 YES RMS Force 0.000038 0.001667 YES Maximum Displacement 0.014893 0.010000 NO RMS Displacement 0.003678 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513340 0.000000 3 C 2.545168 1.537500 0.000000 4 O 1.210824 2.431842 3.514384 0.000000 5 O 1.359900 2.380127 2.943340 2.251505 0.000000 6 H 2.124842 1.097453 2.167164 3.097889 2.640064 7 H 2.109433 1.092746 2.184966 2.546446 3.283829 8 H 3.484935 2.172980 1.094775 4.415686 3.941208 9 H 2.820880 2.183392 1.093575 3.930612 2.680246 10 H 2.814983 2.185395 1.095361 3.521713 3.316402 11 H 1.877728 3.206081 3.817702 2.272776 0.975711 6 7 8 9 10 6 H 0.000000 7 H 1.771525 0.000000 8 H 2.506245 2.519371 0.000000 9 H 2.514069 3.093052 1.774397 0.000000 10 H 3.084146 2.544922 1.770573 1.773254 0.000000 11 H 3.514196 3.975853 4.853785 3.565577 4.022828 11 11 H 0.000000 Framework group C1[X(C3H6O2)] Deg. of freedom 27 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625666 -0.131510 0.064850 2 6 0 -0.772452 -0.504303 0.508122 3 6 0 -1.870017 0.141637 -0.353283 4 8 0 1.485914 -0.900482 -0.302236 5 8 0 0.830688 1.211696 0.120444 6 1 0 -0.890994 -0.187017 1.551999 7 1 0 -0.836523 -1.594751 0.477933 8 1 0 -2.858445 -0.169898 -0.000454 9 1 0 -1.815420 1.232800 -0.305446 10 1 0 -1.776694 -0.160130 -1.402112 11 1 0 1.746073 1.354346 -0.185715 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8650426 3.8855445 3.0630559 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.9407644238 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -268.394967117 A.U. after 8 cycles Convg = 0.8925D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000091956 RMS 0.000023922 Step number 20 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 2.01D-02 DXMaxT set to 2.10D-01 Eigenvalues --- 0.00040 0.00244 0.03621 0.04289 0.04740 Eigenvalues --- 0.05235 0.05453 0.05527 0.08480 0.13017 Eigenvalues --- 0.15453 0.15567 0.16067 0.16109 0.20621 Eigenvalues --- 0.21985 0.25630 0.27935 0.33873 0.34468 Eigenvalues --- 0.34634 0.34691 0.34728 0.35915 0.45335 Eigenvalues --- 0.65550 1.060051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.12318 0.13661 -0.27499 0.29760 -0.28219 DIIS coeff's: 0.03542 -0.08056 0.08336 -0.00255 -0.01192 DIIS coeff's: -0.03309 -0.29081 0.63426 -0.28070 -0.04447 DIIS coeff's: -0.00959 -0.00289 0.00331 Cosine: 0.851 > 0.500 Length: 2.349 GDIIS step was calculated using 18 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00650844 RMS(Int)= 0.00003011 Iteration 2 RMS(Cart)= 0.00003433 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000269 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85980 -0.00003 0.00000 0.00000 0.00000 2.85980 R2 2.28813 0.00001 -0.00003 -0.00000 -0.00003 2.28810 R3 2.56984 0.00000 0.00009 -0.00000 0.00009 2.56993 R4 2.90545 0.00002 -0.00009 0.00000 -0.00009 2.90536 R5 2.07389 0.00000 0.00017 0.00000 0.00017 2.07405 R6 2.06499 -0.00002 -0.00008 0.00000 -0.00007 2.06492 R7 2.06882 -0.00000 0.00001 -0.00000 0.00000 2.06883 R8 2.06656 0.00000 -0.00008 0.00000 -0.00008 2.06648 R9 2.06993 0.00001 0.00004 0.00000 0.00005 2.06998 R10 1.84383 -0.00001 -0.00003 -0.00000 -0.00004 1.84379 A1 2.20028 0.00008 0.00032 -0.00000 0.00031 2.20059 A2 1.95048 -0.00009 -0.00021 -0.00000 -0.00022 1.95026 A3 2.13243 0.00001 -0.00009 0.00000 -0.00009 2.13233 A4 1.97351 -0.00005 0.00096 -0.00000 0.00095 1.97446 A5 1.88303 0.00003 -0.00075 -0.00000 -0.00075 1.88228 A6 1.86701 0.00001 -0.00016 -0.00000 -0.00017 1.86683 A7 1.91170 -0.00002 -0.00040 0.00000 -0.00040 1.91131 A8 1.94111 0.00002 0.00056 -0.00000 0.00056 1.94167 A9 1.88436 0.00001 -0.00028 0.00000 -0.00028 1.88408 A10 1.92240 -0.00000 -0.00006 -0.00000 -0.00006 1.92234 A11 1.93805 -0.00000 -0.00001 -0.00000 -0.00001 1.93803 A12 1.93896 0.00000 0.00021 -0.00000 0.00021 1.93917 A13 1.89116 0.00000 0.00012 0.00001 0.00012 1.89129 A14 1.88296 -0.00001 -0.00021 0.00000 -0.00021 1.88275 A15 1.88864 0.00000 -0.00005 -0.00000 -0.00005 1.88859 A16 1.84733 0.00001 -0.00001 0.00000 -0.00001 1.84732 D1 -2.09683 -0.00001 -0.01545 0.00000 -0.01545 -2.11229 D2 2.06943 0.00003 -0.01504 -0.00000 -0.01504 2.05439 D3 0.04594 -0.00001 -0.01426 -0.00000 -0.01426 0.03168 D4 1.04389 -0.00003 -0.01444 0.00000 -0.01444 1.02944 D5 -1.07304 0.00000 -0.01404 -0.00000 -0.01403 -1.08707 D6 -3.09653 -0.00003 -0.01325 -0.00000 -0.01325 -3.10978 D7 -3.13512 0.00002 -0.00100 0.00000 -0.00099 -3.13611 D8 0.00564 -0.00000 -0.00003 0.00000 -0.00003 0.00561 D9 3.12825 -0.00000 0.00043 -0.00000 0.00043 3.12868 D10 -1.05993 -0.00000 0.00053 0.00000 0.00053 -1.05940 D11 1.04291 0.00000 0.00060 -0.00000 0.00060 1.04350 D12 -1.05429 -0.00001 -0.00017 -0.00000 -0.00017 -1.05446 D13 1.04071 -0.00001 -0.00007 0.00000 -0.00006 1.04065 D14 -3.13963 -0.00000 0.00000 -0.00000 0.00000 -3.13963 D15 1.02722 0.00001 -0.00042 0.00000 -0.00042 1.02681 D16 3.12223 0.00001 -0.00032 0.00001 -0.00031 3.12191 D17 -1.05812 0.00001 -0.00025 -0.00000 -0.00025 -1.05837 Item Value Threshold Converged? Maximum Force 0.000092 0.002500 YES RMS Force 0.000024 0.001667 YES Maximum Displacement 0.026087 0.010000 NO RMS Displacement 0.006508 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513342 0.000000 3 C 2.545932 1.537452 0.000000 4 O 1.210811 2.432022 3.520480 0.000000 5 O 1.359947 2.379992 2.936611 2.251477 0.000000 6 H 2.124354 1.097542 2.166897 3.093186 2.645448 7 H 2.109276 1.092707 2.185295 2.546337 3.283836 8 H 3.485440 2.172896 1.094778 4.420382 3.936316 9 H 2.821582 2.183308 1.093533 3.936100 2.672690 10 H 2.816410 2.185522 1.095386 3.532604 3.306148 11 H 1.877752 3.205979 3.813584 2.272711 0.975692 6 7 8 9 10 6 H 0.000000 7 H 1.771388 0.000000 8 H 2.505916 2.519587 0.000000 9 H 2.513669 3.093217 1.774443 0.000000 10 H 3.084107 2.545615 1.770459 1.773207 0.000000 11 H 3.517408 3.975821 4.850623 3.561050 4.016234 11 11 H 0.000000 Framework group C1[X(C3H6O2)] Deg. of freedom 27 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626508 -0.131197 0.063514 2 6 0 -0.770798 -0.513775 0.500979 3 6 0 -1.870761 0.142417 -0.349463 4 8 0 1.493447 -0.893709 -0.301254 5 8 0 0.822560 1.213236 0.122821 6 1 0 -0.889350 -0.212255 1.549612 7 1 0 -0.831989 -1.603799 0.455021 8 1 0 -2.858046 -0.176920 -0.000421 9 1 0 -1.818728 1.232820 -0.285203 10 1 0 -1.778008 -0.143186 -1.402885 11 1 0 1.738372 1.362448 -0.178842 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8839654 3.8863120 3.0597795 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.9489381529 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -268.394967473 A.U. after 9 cycles Convg = 0.6825D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000030709 RMS 0.000007811 Step number 21 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.60D+00 RLast= 3.54D-02 DXMaxT set to 2.10D-01 Eigenvalues --- 0.00039 0.00245 0.03643 0.04308 0.04743 Eigenvalues --- 0.05204 0.05454 0.05525 0.08500 0.13014 Eigenvalues --- 0.15533 0.15602 0.16056 0.16122 0.20678 Eigenvalues --- 0.22009 0.25576 0.27847 0.33805 0.34471 Eigenvalues --- 0.34635 0.34701 0.34732 0.35727 0.45527 Eigenvalues --- 0.64788 1.042721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.018 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.94965 -1.51298 0.42277 -0.01775 -0.04532 DIIS coeff's: 0.26345 -0.10166 0.05649 -0.00596 0.01630 DIIS coeff's: -0.02499 Cosine: 0.718 > 0.500 Length: 1.647 GDIIS step was calculated using 11 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00110613 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85980 0.00001 0.00001 0.00000 0.00001 2.85981 R2 2.28810 -0.00000 0.00002 -0.00001 0.00001 2.28811 R3 2.56993 -0.00001 -0.00004 0.00000 -0.00004 2.56989 R4 2.90536 -0.00000 0.00003 0.00001 0.00004 2.90540 R5 2.07405 -0.00001 -0.00002 -0.00002 -0.00004 2.07402 R6 2.06492 0.00001 0.00001 0.00001 0.00001 2.06493 R7 2.06883 0.00000 0.00000 -0.00000 -0.00000 2.06883 R8 2.06648 0.00000 0.00002 0.00001 0.00002 2.06650 R9 2.06998 -0.00001 -0.00001 -0.00001 -0.00002 2.06996 R10 1.84379 0.00001 0.00002 0.00000 0.00002 1.84381 A1 2.20059 -0.00003 -0.00006 -0.00001 -0.00007 2.20053 A2 1.95026 0.00003 0.00005 -0.00000 0.00005 1.95031 A3 2.13233 -0.00000 0.00001 0.00001 0.00002 2.13235 A4 1.97446 0.00001 -0.00018 -0.00001 -0.00019 1.97427 A5 1.88228 -0.00000 0.00017 0.00001 0.00018 1.88247 A6 1.86683 0.00000 0.00004 -0.00001 0.00003 1.86686 A7 1.91131 0.00001 0.00005 0.00001 0.00006 1.91136 A8 1.94167 -0.00001 -0.00012 -0.00001 -0.00013 1.94154 A9 1.88408 -0.00000 0.00006 0.00001 0.00008 1.88416 A10 1.92234 -0.00000 0.00000 -0.00000 -0.00000 1.92233 A11 1.93803 0.00000 -0.00001 0.00002 0.00001 1.93804 A12 1.93917 -0.00001 -0.00004 -0.00002 -0.00005 1.93911 A13 1.89129 -0.00000 -0.00002 -0.00001 -0.00003 1.89126 A14 1.88275 0.00001 0.00005 0.00001 0.00005 1.88280 A15 1.88859 0.00000 0.00002 0.00001 0.00003 1.88862 A16 1.84732 -0.00000 -0.00000 -0.00001 -0.00001 1.84732 D1 -2.11229 0.00001 0.00264 0.00004 0.00268 -2.10960 D2 2.05439 -0.00000 0.00258 0.00003 0.00261 2.05699 D3 0.03168 0.00000 0.00240 0.00001 0.00241 0.03409 D4 1.02944 0.00001 0.00237 0.00003 0.00240 1.03184 D5 -1.08707 -0.00000 0.00230 0.00002 0.00232 -1.08475 D6 -3.10978 0.00000 0.00213 0.00000 0.00213 -3.10765 D7 -3.13611 -0.00000 0.00028 0.00001 0.00029 -3.13583 D8 0.00561 -0.00000 0.00002 -0.00000 0.00002 0.00562 D9 3.12868 -0.00000 0.00012 0.00000 0.00012 3.12880 D10 -1.05940 -0.00000 0.00009 -0.00001 0.00008 -1.05932 D11 1.04350 -0.00000 0.00008 0.00001 0.00009 1.04359 D12 -1.05446 0.00000 0.00025 0.00002 0.00027 -1.05419 D13 1.04065 0.00000 0.00022 0.00001 0.00023 1.04088 D14 -3.13963 0.00000 0.00021 0.00002 0.00024 -3.13939 D15 1.02681 -0.00000 0.00028 0.00003 0.00032 1.02712 D16 3.12191 -0.00000 0.00026 0.00003 0.00028 3.12220 D17 -1.05837 -0.00000 0.00025 0.00004 0.00029 -1.05808 Item Value Threshold Converged? Maximum Force 0.000031 0.002500 YES RMS Force 0.000008 0.001667 YES Maximum Displacement 0.004472 0.010000 YES RMS Displacement 0.001106 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5133 -DE/DX = 0.0 ! ! R2 R(1,4) 1.2108 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3599 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5375 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0975 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0927 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0948 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0935 -DE/DX = 0.0 ! ! R9 R(3,10) 1.0954 -DE/DX = 0.0 ! ! R10 R(5,11) 0.9757 -DE/DX = 0.0 ! ! A1 A(2,1,4) 126.0847 -DE/DX = 0.0 ! ! A2 A(2,1,5) 111.7416 -DE/DX = 0.0 ! ! A3 A(4,1,5) 122.1737 -DE/DX = 0.0 ! ! A4 A(1,2,3) 113.1282 -DE/DX = 0.0 ! ! A5 A(1,2,6) 107.8468 -DE/DX = 0.0 ! ! A6 A(1,2,7) 106.9616 -DE/DX = 0.0 ! ! A7 A(3,2,6) 109.5098 -DE/DX = 0.0 ! ! A8 A(3,2,7) 111.2493 -DE/DX = 0.0 ! ! A9 A(6,2,7) 107.9499 -DE/DX = 0.0 ! ! A10 A(2,3,8) 110.1418 -DE/DX = 0.0 ! ! A11 A(2,3,9) 111.041 -DE/DX = 0.0 ! ! A12 A(2,3,10) 111.1061 -DE/DX = 0.0 ! ! A13 A(8,3,9) 108.3627 -DE/DX = 0.0 ! ! A14 A(8,3,10) 107.8736 -DE/DX = 0.0 ! ! A15 A(9,3,10) 108.2081 -DE/DX = 0.0 ! ! A16 A(1,5,11) 105.8438 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -121.025 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 117.7077 -DE/DX = 0.0 ! ! D3 D(4,1,2,7) 1.815 -DE/DX = 0.0 ! ! D4 D(5,1,2,3) 58.9826 -DE/DX = 0.0 ! ! D5 D(5,1,2,6) -62.2846 -DE/DX = 0.0 ! ! D6 D(5,1,2,7) -178.1774 -DE/DX = 0.0 ! ! D7 D(2,1,5,11) -179.6861 -DE/DX = 0.0 ! ! D8 D(4,1,5,11) 0.3212 -DE/DX = 0.0 ! ! D9 D(1,2,3,8) 179.2599 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -60.6992 -DE/DX = 0.0 ! ! D11 D(1,2,3,10) 59.7883 -DE/DX = 0.0 ! ! D12 D(6,2,3,8) -60.4161 -DE/DX = 0.0 ! ! D13 D(6,2,3,9) 59.6248 -DE/DX = 0.0 ! ! D14 D(6,2,3,10) -179.8877 -DE/DX = 0.0 ! ! D15 D(7,2,3,8) 58.8316 -DE/DX = 0.0 ! ! D16 D(7,2,3,9) 178.8725 -DE/DX = 0.0 ! ! D17 D(7,2,3,10) -60.6399 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513342 0.000000 3 C 2.545932 1.537452 0.000000 4 O 1.210811 2.432022 3.520480 0.000000 5 O 1.359947 2.379992 2.936611 2.251477 0.000000 6 H 2.124354 1.097542 2.166897 3.093186 2.645448 7 H 2.109276 1.092707 2.185295 2.546337 3.283836 8 H 3.485440 2.172896 1.094778 4.420382 3.936316 9 H 2.821582 2.183308 1.093533 3.936100 2.672690 10 H 2.816410 2.185522 1.095386 3.532604 3.306148 11 H 1.877752 3.205979 3.813584 2.272711 0.975692 6 7 8 9 10 6 H 0.000000 7 H 1.771388 0.000000 8 H 2.505916 2.519587 0.000000 9 H 2.513669 3.093217 1.774443 0.000000 10 H 3.084107 2.545615 1.770459 1.773207 0.000000 11 H 3.517408 3.975821 4.850623 3.561050 4.016234 11 11 H 0.000000 Framework group C1[X(C3H6O2)] Deg. of freedom 27 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626508 -0.131197 0.063514 2 6 0 -0.770798 -0.513775 0.500979 3 6 0 -1.870761 0.142417 -0.349463 4 8 0 1.493447 -0.893709 -0.301254 5 8 0 0.822560 1.213236 0.122821 6 1 0 -0.889350 -0.212255 1.549612 7 1 0 -0.831989 -1.603799 0.455021 8 1 0 -2.858046 -0.176920 -0.000421 9 1 0 -1.818728 1.232820 -0.285203 10 1 0 -1.778008 -0.143186 -1.402885 11 1 0 1.738372 1.362448 -0.178842 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8839654 3.8863120 3.0597795 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19485 -19.13745 -10.31901 -10.20337 -10.18946 Alpha occ. eigenvalues -- -1.10256 -1.01190 -0.78849 -0.66778 -0.59821 Alpha occ. eigenvalues -- -0.48998 -0.47905 -0.45420 -0.43709 -0.40908 Alpha occ. eigenvalues -- -0.37823 -0.37106 -0.35897 -0.31668 -0.27121 Alpha virt. eigenvalues -- 0.00926 0.07251 0.11520 0.14260 0.14906 Alpha virt. eigenvalues -- 0.16551 0.18121 0.21368 0.23652 0.30453 Alpha virt. eigenvalues -- 0.34781 0.51046 0.52362 0.53978 0.57200 Alpha virt. eigenvalues -- 0.59475 0.63947 0.66755 0.71486 0.74950 Alpha virt. eigenvalues -- 0.78059 0.80499 0.86102 0.86916 0.88804 Alpha virt. eigenvalues -- 0.92441 0.92603 0.93120 0.96050 1.00372 Alpha virt. eigenvalues -- 1.04957 1.07551 1.12054 1.25883 1.37893 Alpha virt. eigenvalues -- 1.38584 1.43947 1.52235 1.60725 1.67444 Alpha virt. eigenvalues -- 1.72371 1.76811 1.79124 1.81506 1.83292 Alpha virt. eigenvalues -- 1.91141 1.92651 1.95317 2.03747 2.09797 Alpha virt. eigenvalues -- 2.23169 2.27862 2.32013 2.33963 2.39850 Alpha virt. eigenvalues -- 2.50469 2.58492 2.65222 2.72782 2.82025 Alpha virt. eigenvalues -- 2.96298 3.07236 3.80610 4.04557 4.16945 Alpha virt. eigenvalues -- 4.30535 4.51444 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.562887 2 C -0.326332 3 C -0.453105 4 O -0.458292 5 O -0.562217 6 H 0.170666 7 H 0.173067 8 H 0.155179 9 H 0.171283 10 H 0.159080 11 H 0.407783 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.562887 2 C 0.017401 3 C 0.032437 4 O -0.458292 5 O -0.154433 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 434.8377 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1351 Y= 1.1670 Z= 0.3827 Tot= 1.6724 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C3H6O2\MILO\17-Jan-2007\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\propionic_acid_3463\\0,1\C,0.497132007 5,0.1146580681,-0.3917552901\C,-1.0111297106,0.1217957993,-0.268060973 7\C,-1.4990905297,-0.0467581669,1.1801252632\O,1.1794722027,1.00477010 19,-0.8480182361\O,1.0358570835,-1.041212895,0.0806771269\H,-1.4030678 734,-0.6972730377,-0.8845913762\H,-1.3616996544,1.0636676897,-0.696997 6134\H,-2.5930312972,-0.0215132928,1.2146827104\H,-1.1630673751,-0.999 222801,1.5993080129\H,-1.1238360211,0.7598590254,1.8192049092\H,2.0005 973287,-0.9521494417,-0.0347317652\\Version=IA64L-G03RevC.02\State=1-A \HF=-268.3949675\RMSD=6.825e-09\RMSF=8.551e-06\Dipole=-0.3192005,-0.49 47327,0.293696\PG=C01 [X(C3H6O2)]\\@ Fatherhood is pretending the present you love most is soap-on-a-rope. -- Bill Cosby Job cpu time: 0 days 0 hours 4 minutes 7.7 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 17 21:26:24 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-19581.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 20629. 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 ------------------------------------------------- ------------------- propionic_acid_3463 ------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,0.4971320075,0.1146580681,-0.3917552901 C,0,-1.0111297106,0.1217957993,-0.2680609737 C,0,-1.4990905297,-0.0467581669,1.1801252632 O,0,1.1794722027,1.0047701019,-0.8480182361 O,0,1.0358570835,-1.041212895,0.0806771269 H,0,-1.4030678734,-0.6972730377,-0.8845913762 H,0,-1.3616996544,1.0636676897,-0.6969976134 H,0,-2.5930312972,-0.0215132928,1.2146827104 H,0,-1.1630673751,-0.999222801,1.5993080129 H,0,-1.1238360211,0.7598590254,1.8192049092 H,0,2.0005973287,-0.9521494417,-0.0347317652 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513342 0.000000 3 C 2.545932 1.537452 0.000000 4 O 1.210811 2.432022 3.520480 0.000000 5 O 1.359947 2.379992 2.936611 2.251477 0.000000 6 H 2.124354 1.097542 2.166897 3.093186 2.645448 7 H 2.109276 1.092707 2.185295 2.546337 3.283836 8 H 3.485440 2.172896 1.094778 4.420382 3.936316 9 H 2.821582 2.183308 1.093533 3.936100 2.672690 10 H 2.816410 2.185522 1.095386 3.532604 3.306148 11 H 1.877752 3.205979 3.813584 2.272711 0.975692 6 7 8 9 10 6 H 0.000000 7 H 1.771388 0.000000 8 H 2.505916 2.519587 0.000000 9 H 2.513669 3.093217 1.774443 0.000000 10 H 3.084107 2.545615 1.770459 1.773207 0.000000 11 H 3.517408 3.975821 4.850623 3.561050 4.016234 11 11 H 0.000000 Framework group C1[X(C3H6O2)] Deg. of freedom 27 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626508 -0.131197 0.063514 2 6 0 -0.770798 -0.513775 0.500979 3 6 0 -1.870761 0.142417 -0.349463 4 8 0 1.493447 -0.893709 -0.301254 5 8 0 0.822560 1.213236 0.122821 6 1 0 -0.889350 -0.212255 1.549612 7 1 0 -0.831989 -1.603799 0.455021 8 1 0 -2.858046 -0.176920 -0.000421 9 1 0 -1.818728 1.232820 -0.285203 10 1 0 -1.778008 -0.143186 -1.402885 11 1 0 1.738372 1.362448 -0.178842 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8839654 3.8863120 3.0597795 75 basis functions, 111 primitive gaussians, 75 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.9489381529 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RPBE+HF-PBE) = -266.642902848 A.U. after 11 cycles Convg = 0.4749D-08 -V/T = 2.0081 S**2 = 0.0000 NROrb= 75 NOA= 20 NOB= 20 NVA= 55 NVB= 55 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 = 50.9270 Anisotropy = 91.1292 XX= 52.2992 YX= -43.2608 ZX= 17.2142 XY= -69.7006 YY= -5.3608 ZY= 11.3646 XZ= 15.0727 YZ= 0.1932 ZZ= 105.8427 Eigenvalues: -41.1654 82.2667 111.6799 2 C Isotropic = 178.4865 Anisotropy = 31.5172 XX= 193.2653 YX= 12.9726 ZX= -5.6627 XY= 6.5723 YY= 176.1950 ZY= -4.6846 XZ= -5.6751 YZ= -7.6171 ZZ= 165.9992 Eigenvalues: 163.0657 172.8958 199.4980 3 C Isotropic = 193.1914 Anisotropy = 17.8977 XX= 199.3109 YX= -2.3910 ZX= 6.3165 XY= -2.2023 YY= 191.0887 ZY= -6.0421 XZ= 9.2728 YZ= -4.7849 ZZ= 189.1746 Eigenvalues: 183.0346 191.4164 205.1232 4 O Isotropic = -78.9309 Anisotropy = 535.6415 XX= -171.3095 YX= 22.3186 ZX= 153.5797 XY= 38.2928 YY= -285.5089 ZY= -63.8520 XZ= 155.1463 YZ= -64.2610 ZZ= 220.0257 Eigenvalues: -316.6726 -198.2835 278.1635 5 O Isotropic = 159.3239 Anisotropy = 177.2395 XX= 37.5032 YX= -4.8106 ZX= 49.8414 XY= 114.2674 YY= 264.4572 ZY= -28.8541 XZ= 61.2299 YZ= 17.4279 ZZ= 176.0114 Eigenvalues: 6.8275 193.6607 277.4836 6 H Isotropic = 29.4616 Anisotropy = 8.1561 XX= 27.8511 YX= -0.2483 ZX= -0.7218 XY= 0.1533 YY= 25.7484 ZY= 0.2028 XZ= -0.9506 YZ= 0.5157 ZZ= 34.7852 Eigenvalues: 25.7340 27.7517 34.8989 7 H Isotropic = 29.9475 Anisotropy = 9.1220 XX= 28.7096 YX= 1.2525 ZX= 0.3556 XY= -0.5177 YY= 35.7856 ZY= -1.0036 XZ= 0.2125 YZ= -2.1228 ZZ= 25.3475 Eigenvalues: 25.0874 28.7263 36.0288 8 H Isotropic = 30.7657 Anisotropy = 11.5468 XX= 38.0904 YX= 1.6323 ZX= -1.5106 XY= 1.5233 YY= 27.0891 ZY= -1.1452 XZ= -0.8401 YZ= -0.9071 ZZ= 27.1176 Eigenvalues: 26.0683 27.7652 38.4635 9 H Isotropic = 30.3184 Anisotropy = 9.3307 XX= 28.9096 YX= -1.8821 ZX= 1.1539 XY= -1.1580 YY= 36.1812 ZY= -0.1045 XZ= 1.3027 YZ= -0.9224 ZZ= 25.8644 Eigenvalues: 25.4307 28.9856 36.5389 10 H Isotropic = 30.6025 Anisotropy = 9.8908 XX= 28.5182 YX= -0.6296 ZX= 2.1908 XY= -0.5128 YY= 26.8450 ZY= 1.1219 XZ= 2.1968 YZ= 2.0219 ZZ= 36.4443 Eigenvalues: 26.1677 28.4434 37.1964 11 H Isotropic = 26.8501 Anisotropy = 12.4508 XX= 30.0380 YX= 5.2305 ZX= -0.8305 XY= 8.3871 YY= 24.9903 ZY= -2.7724 XZ= -0.7075 YZ= -1.6271 ZZ= 25.5220 Eigenvalues: 19.9053 25.4943 35.1506 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15811 -19.10571 -10.30591 -10.19102 -10.17696 Alpha occ. eigenvalues -- -1.14224 -1.05011 -0.81426 -0.68634 -0.61190 Alpha occ. eigenvalues -- -0.50513 -0.48242 -0.46923 -0.44669 -0.41385 Alpha occ. eigenvalues -- -0.38528 -0.37579 -0.36306 -0.31613 -0.27434 Alpha virt. eigenvalues -- 0.02458 0.11458 0.15625 0.17419 0.18321 Alpha virt. eigenvalues -- 0.19994 0.21518 0.24446 0.26215 0.34937 Alpha virt. eigenvalues -- 0.41760 0.67291 0.69458 0.74009 0.76370 Alpha virt. eigenvalues -- 0.77064 0.79800 0.84240 0.91588 0.94860 Alpha virt. eigenvalues -- 0.97818 0.99484 1.07793 1.08233 1.11592 Alpha virt. eigenvalues -- 1.14912 1.36444 1.45525 1.56025 1.59798 Alpha virt. eigenvalues -- 1.61329 1.67556 1.68929 1.84965 1.97525 Alpha virt. eigenvalues -- 1.98458 2.02065 2.05172 2.06879 2.11969 Alpha virt. eigenvalues -- 2.21348 2.27793 2.28998 2.37931 2.42704 Alpha virt. eigenvalues -- 2.52318 2.56839 2.57922 2.68247 2.70575 Alpha virt. eigenvalues -- 2.78227 2.86059 3.04752 3.15487 3.39068 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.630811 2 C -0.407284 3 C -0.411794 4 O -0.494855 5 O -0.471317 6 H 0.196933 7 H 0.192890 8 H 0.156570 9 H 0.169951 10 H 0.158099 11 H 0.279997 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.630811 2 C -0.017461 3 C 0.072826 4 O -0.494855 5 O -0.191320 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 434.7156 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9832 Y= 1.1215 Z= 0.3196 Tot= 1.5253 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C3H6O2\MILO\17-Jan-2007\0\\#T P BE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\propionic_acid_3463\\0, 1\C,0,0.4971320075,0.1146580681,-0.3917552901\C,0,-1.0111297106,0.1217 957993,-0.2680609737\C,0,-1.4990905297,-0.0467581669,1.1801252632\O,0, 1.1794722027,1.0047701019,-0.8480182361\O,0,1.0358570835,-1.041212895, 0.0806771269\H,0,-1.4030678734,-0.6972730377,-0.8845913762\H,0,-1.3616 996544,1.0636676897,-0.6969976134\H,0,-2.5930312972,-0.0215132928,1.21 46827104\H,0,-1.1630673751,-0.999222801,1.5993080129\H,0,-1.1238360211 ,0.7598590254,1.8192049092\H,0,2.0005973287,-0.9521494417,-0.034731765 2\\Version=IA64L-G03RevC.02\State=1-A\HF=-266.6429028\RMSD=4.749e-09\D ipole=-0.2623269,-0.4628487,0.2776188\PG=C01 [X(C3H6O2)]\\@ THERE ARE TWO THINGS THAT EVERYBODY THINKS THEY CAN DO BETTER THAN ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER. -- UNCLE ESEK, "CENTURY MAGAZINE", 1885 Job cpu time: 0 days 0 hours 0 minutes 12.9 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 17 21:26:40 2007.