Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-21969.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 21970. 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) --------------------------------- --------------- malic_acid_3977 --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.9235 -0.0385 -0.0875 C -1.1259 1.4931 -0.0852 C 1.4464 -1.3919 -0.1049 C -0.6245 0.1299 -0.0582 O -2.3304 1.7014 -0.1129 O 2.6553 -1.5749 -0.1058 O -0.3939 2.4775 -0.0854 O 0.7292 -2.3867 -0.118 O -1.1353 -0.5171 1.1087 H 1.3092 0.4681 -0.9774 H 1.3428 0.4691 0.7862 H -1.0331 -0.3865 -0.9321 H -0.7268 3.2925 -0.1037 H 1.0725 -3.1972 -0.1218 H -2.1091 -0.5389 0.9982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.451 estimate D2E/DX2 ! ! R2 R(1,4) 1.5574 estimate D2E/DX2 ! ! R3 R(1,10) 1.0942 estimate D2E/DX2 ! ! R4 R(1,11) 1.094 estimate D2E/DX2 ! ! R5 R(2,4) 1.4527 estimate D2E/DX2 ! ! R6 R(2,5) 1.2227 estimate D2E/DX2 ! ! R7 R(2,7) 1.2267 estimate D2E/DX2 ! ! R8 R(3,6) 1.2227 estimate D2E/DX2 ! ! R9 R(3,8) 1.2264 estimate D2E/DX2 ! ! R10 R(4,9) 1.4287 estimate D2E/DX2 ! ! R11 R(4,12) 1.0942 estimate D2E/DX2 ! ! R12 R(7,13) 0.8806 estimate D2E/DX2 ! ! R13 R(8,14) 0.8802 estimate D2E/DX2 ! ! R14 R(9,15) 0.9803 estimate D2E/DX2 ! ! A1 A(3,1,4) 117.3403 estimate D2E/DX2 ! ! A2 A(3,1,10) 107.1608 estimate D2E/DX2 ! ! A3 A(3,1,11) 107.712 estimate D2E/DX2 ! ! A4 A(4,1,10) 108.3968 estimate D2E/DX2 ! ! A5 A(4,1,11) 108.4069 estimate D2E/DX2 ! ! A6 A(10,1,11) 107.433 estimate D2E/DX2 ! ! A7 A(4,2,5) 120.0191 estimate D2E/DX2 ! ! A8 A(4,2,7) 123.1652 estimate D2E/DX2 ! ! A9 A(5,2,7) 116.8154 estimate D2E/DX2 ! ! A10 A(1,3,6) 119.7307 estimate D2E/DX2 ! ! A11 A(1,3,8) 123.0897 estimate D2E/DX2 ! ! A12 A(6,3,8) 117.1796 estimate D2E/DX2 ! ! A13 A(1,4,2) 116.3703 estimate D2E/DX2 ! ! A14 A(1,4,9) 108.7698 estimate D2E/DX2 ! ! A15 A(1,4,12) 107.7645 estimate D2E/DX2 ! ! A16 A(2,4,9) 108.4653 estimate D2E/DX2 ! ! A17 A(2,4,12) 107.4048 estimate D2E/DX2 ! ! A18 A(9,4,12) 107.7627 estimate D2E/DX2 ! ! A19 A(2,7,13) 121.1399 estimate D2E/DX2 ! ! A20 A(3,8,14) 121.2553 estimate D2E/DX2 ! ! A21 A(4,9,15) 105.8527 estimate D2E/DX2 ! ! D1 D(4,1,3,6) -178.7978 estimate D2E/DX2 ! ! D2 D(4,1,3,8) 1.1411 estimate D2E/DX2 ! ! D3 D(10,1,3,6) 59.0955 estimate D2E/DX2 ! ! D4 D(10,1,3,8) -120.9656 estimate D2E/DX2 ! ! D5 D(11,1,3,6) -56.2308 estimate D2E/DX2 ! ! D6 D(11,1,3,8) 123.7081 estimate D2E/DX2 ! ! D7 D(3,1,4,2) -178.0603 estimate D2E/DX2 ! ! D8 D(3,1,4,9) 59.1299 estimate D2E/DX2 ! ! D9 D(3,1,4,12) -57.4357 estimate D2E/DX2 ! ! D10 D(10,1,4,2) -56.5932 estimate D2E/DX2 ! ! D11 D(10,1,4,9) -179.403 estimate D2E/DX2 ! ! D12 D(10,1,4,12) 64.0314 estimate D2E/DX2 ! ! D13 D(11,1,4,2) 59.73 estimate D2E/DX2 ! ! D14 D(11,1,4,9) -63.0798 estimate D2E/DX2 ! ! D15 D(11,1,4,12) -179.6455 estimate D2E/DX2 ! ! D16 D(5,2,4,1) 177.3844 estimate D2E/DX2 ! ! D17 D(5,2,4,9) -59.6472 estimate D2E/DX2 ! ! D18 D(5,2,4,12) 56.568 estimate D2E/DX2 ! ! D19 D(7,2,4,1) -2.4165 estimate D2E/DX2 ! ! D20 D(7,2,4,9) 120.5519 estimate D2E/DX2 ! ! D21 D(7,2,4,12) -123.2329 estimate D2E/DX2 ! ! D22 D(4,2,7,13) 179.8804 estimate D2E/DX2 ! ! D23 D(5,2,7,13) 0.0736 estimate D2E/DX2 ! ! D24 D(1,3,8,14) -179.4966 estimate D2E/DX2 ! ! D25 D(6,3,8,14) 0.4438 estimate D2E/DX2 ! ! D26 D(1,4,9,15) -169.2945 estimate D2E/DX2 ! ! D27 D(2,4,9,15) 63.256 estimate D2E/DX2 ! ! D28 D(12,4,9,15) -52.7277 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 73 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.558485 0.000000 3 C 1.451006 3.865274 0.000000 4 C 1.557408 1.452737 2.570347 0.000000 5 O 3.689954 1.222692 4.881884 2.320064 0.000000 6 O 2.315165 4.869345 1.222673 3.696714 5.965853 7 O 2.840036 1.226730 4.284780 2.359055 2.086413 8 O 2.356422 4.300619 1.226448 2.858208 5.106245 9 O 2.428705 2.338031 2.983836 1.428699 2.800413 10 H 1.094226 2.788612 2.059048 2.167603 3.938918 11 H 1.093994 2.811120 2.065941 2.167565 3.977354 12 H 2.159337 2.063673 2.800537 1.094223 2.591023 13 H 3.717434 1.843221 5.163952 3.164581 2.259030 14 H 3.162398 5.180079 1.843691 3.735431 5.964570 15 H 3.259725 2.503889 3.819165 1.940956 2.510470 6 7 8 9 10 6 O 0.000000 7 O 5.071487 0.000000 8 O 2.090222 4.992280 0.000000 9 O 4.118568 3.308047 2.911453 0.000000 10 H 2.597214 2.780989 3.037244 3.361252 0.000000 11 H 2.587713 2.794545 3.057724 2.686555 1.763920 12 H 3.962242 3.054173 2.787339 2.047527 2.493745 13 H 5.927072 0.880558 5.862888 4.018686 3.589691 14 H 2.266577 5.861218 0.880216 3.683945 3.771273 15 H 4.999162 3.635212 3.565980 0.980292 4.074533 11 12 13 14 15 11 H 0.000000 12 H 3.054424 0.000000 13 H 3.612029 3.783531 0.000000 14 H 3.786724 3.604188 6.734539 0.000000 15 H 3.602308 2.215188 4.219545 4.294594 0.000000 Framework group C1[X(C4H6O5)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.624074 -0.696553 0.046902 2 6 0 1.873486 -0.169884 -0.128194 3 6 0 -1.990862 -0.221567 -0.061250 4 6 0 0.514135 0.337687 -0.198763 5 8 0 2.816715 0.573587 -0.357423 6 8 0 -2.918332 -0.991201 0.144643 7 8 0 2.141573 -1.333682 0.152115 8 8 0 -2.276733 0.934839 -0.353099 9 8 0 0.379162 1.402466 0.744216 10 1 0 -0.508643 -1.514157 -0.671102 11 1 0 -0.496776 -1.119051 1.047958 12 1 0 0.373185 0.757902 -1.199201 13 1 0 2.975852 -1.613367 0.185831 14 1 0 -3.114804 1.198767 -0.405635 15 1 0 0.995994 2.103735 0.446370 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7893215 0.9067203 0.7712634 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.5095432325 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -532.087182041 A.U. after 14 cycles Convg = 0.9139D-08 -V/T = 2.0062 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21492 -19.19799 -19.16054 -19.12414 -19.10411 Alpha occ. eigenvalues -- -10.32207 -10.31161 -10.26357 -10.21128 -1.18025 Alpha occ. eigenvalues -- -1.16367 -1.04053 -1.00857 -0.99798 -0.81376 Alpha occ. eigenvalues -- -0.75266 -0.69509 -0.66215 -0.55282 -0.53319 Alpha occ. eigenvalues -- -0.50841 -0.48810 -0.48515 -0.47014 -0.46497 Alpha occ. eigenvalues -- -0.41074 -0.40789 -0.39512 -0.37500 -0.35227 Alpha occ. eigenvalues -- -0.31422 -0.29988 -0.29046 -0.27337 -0.25033 Alpha virt. eigenvalues -- -0.00340 0.02422 0.06993 0.08847 0.09405 Alpha virt. eigenvalues -- 0.12400 0.13987 0.16893 0.18964 0.22970 Alpha virt. eigenvalues -- 0.25461 0.29307 0.31947 0.33564 0.41080 Alpha virt. eigenvalues -- 0.48193 0.52104 0.52456 0.54986 0.57262 Alpha virt. eigenvalues -- 0.58563 0.60876 0.63142 0.64059 0.65535 Alpha virt. eigenvalues -- 0.69813 0.72571 0.76492 0.77696 0.80872 Alpha virt. eigenvalues -- 0.81673 0.82838 0.84203 0.85483 0.86267 Alpha virt. eigenvalues -- 0.88269 0.90323 0.92701 0.94791 0.95407 Alpha virt. eigenvalues -- 0.98371 0.99093 0.99687 1.04068 1.06211 Alpha virt. eigenvalues -- 1.08186 1.10461 1.11199 1.11937 1.24067 Alpha virt. eigenvalues -- 1.25900 1.32494 1.33688 1.38604 1.41595 Alpha virt. eigenvalues -- 1.45919 1.48006 1.55530 1.58382 1.59885 Alpha virt. eigenvalues -- 1.63521 1.65369 1.68259 1.71958 1.75811 Alpha virt. eigenvalues -- 1.79776 1.80751 1.82844 1.83727 1.84758 Alpha virt. eigenvalues -- 1.86963 1.87751 1.91401 1.92977 1.98753 Alpha virt. eigenvalues -- 1.99693 2.06057 2.07864 2.09359 2.13679 Alpha virt. eigenvalues -- 2.17937 2.20373 2.27347 2.29824 2.33252 Alpha virt. eigenvalues -- 2.35767 2.40487 2.46045 2.55889 2.59150 Alpha virt. eigenvalues -- 2.63570 2.65883 2.67007 2.70147 2.82265 Alpha virt. eigenvalues -- 2.83873 2.87807 2.95430 2.96306 3.02581 Alpha virt. eigenvalues -- 3.05218 3.19765 3.22621 3.73459 3.89046 Alpha virt. eigenvalues -- 3.94901 4.12518 4.18524 4.28016 4.32447 Alpha virt. eigenvalues -- 4.49749 4.68175 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.376161 2 C 0.547586 3 C 0.551610 4 C 0.051335 5 O -0.514180 6 O -0.512484 7 O -0.474457 8 O -0.466906 9 O -0.613716 10 H 0.194128 11 H 0.207214 12 H 0.164265 13 H 0.419241 14 H 0.414807 15 H 0.407720 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.025180 2 C 0.547586 3 C 0.551610 4 C 0.215600 5 O -0.514180 6 O -0.512484 7 O -0.055217 8 O -0.052099 9 O -0.205996 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1378.3996 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1700 Y= 0.1104 Z= -1.1587 Tot= 1.6503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.137981302 RMS 0.035436189 Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.01312 0.01391 0.01414 0.02010 Eigenvalues --- 0.02034 0.03847 0.03984 0.03988 0.04594 Eigenvalues --- 0.05395 0.05430 0.08613 0.10289 0.13373 Eigenvalues --- 0.16000 0.16000 0.16000 0.18637 0.20015 Eigenvalues --- 0.22077 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.27031 0.34329 0.34329 0.34355 0.37889 Eigenvalues --- 0.38113 0.41177 0.51328 0.76778 0.76891 Eigenvalues --- 0.92462 0.92583 0.94200 0.942091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Quadratic step=1.269D+00 exceeds max=3.000D-01 adjusted using Lamda=-3.082D-01. Angle between NR and scaled steps= 62.28 degrees. Angle between quadratic step and forces= 19.33 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03940428 RMS(Int)= 0.00110722 Iteration 2 RMS(Cart)= 0.00184779 RMS(Int)= 0.00002211 Iteration 3 RMS(Cart)= 0.00000190 RMS(Int)= 0.00002204 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74200 0.03998 0.00000 0.05800 0.05800 2.80001 R2 2.94308 -0.01156 0.00000 -0.01999 -0.01999 2.92309 R3 2.06779 0.00043 0.00000 0.00066 0.00066 2.06845 R4 2.06735 0.00032 0.00000 0.00048 0.00048 2.06783 R5 2.74528 0.04250 0.00000 0.06185 0.06185 2.80712 R6 2.31055 0.02330 0.00000 0.01864 0.01864 2.32919 R7 2.31818 0.13789 0.00000 0.11185 0.11185 2.43003 R8 2.31052 0.02152 0.00000 0.01721 0.01721 2.32773 R9 2.31765 0.13798 0.00000 0.11181 0.11181 2.42946 R10 2.69985 -0.00104 0.00000 -0.00145 -0.00145 2.69840 R11 2.06778 0.00395 0.00000 0.00607 0.00607 2.07385 R12 1.66401 0.11695 0.00000 0.10869 0.10869 1.77271 R13 1.66337 0.11624 0.00000 0.10791 0.10791 1.77128 R14 1.85248 -0.00785 0.00000 -0.00956 -0.00956 1.84292 A1 2.04797 -0.00185 0.00000 -0.00325 -0.00325 2.04473 A2 1.87031 0.00002 0.00000 -0.00030 -0.00029 1.87002 A3 1.87993 0.00017 0.00000 0.00014 0.00015 1.88007 A4 1.89188 0.00161 0.00000 0.00354 0.00354 1.89542 A5 1.89206 0.00172 0.00000 0.00386 0.00386 1.89592 A6 1.87506 -0.00178 0.00000 -0.00437 -0.00438 1.87068 A7 2.09473 -0.01026 0.00000 -0.01838 -0.01838 2.07634 A8 2.14964 -0.03690 0.00000 -0.06610 -0.06610 2.08353 A9 2.03881 0.04716 0.00000 0.08450 0.08449 2.12331 A10 2.08969 -0.00478 0.00000 -0.00856 -0.00856 2.08113 A11 2.14832 -0.03759 0.00000 -0.06733 -0.06734 2.08099 A12 2.04517 0.04237 0.00000 0.07590 0.07590 2.12107 A13 2.03105 -0.00067 0.00000 -0.00242 -0.00243 2.02861 A14 1.89839 -0.00224 0.00000 -0.00483 -0.00484 1.89355 A15 1.88085 0.00222 0.00000 0.00559 0.00559 1.88643 A16 1.89308 -0.00030 0.00000 -0.00167 -0.00169 1.89139 A17 1.87457 -0.00219 0.00000 -0.00524 -0.00523 1.86933 A18 1.88081 0.00361 0.00000 0.00978 0.00978 1.89060 A19 2.11429 -0.03231 0.00000 -0.06901 -0.06901 2.04528 A20 2.11630 -0.03405 0.00000 -0.07273 -0.07273 2.04358 A21 1.84748 -0.00033 0.00000 -0.00069 -0.00069 1.84678 D1 -3.12061 -0.00015 0.00000 -0.00041 -0.00038 -3.12099 D2 0.01992 0.00121 0.00000 0.00373 0.00370 0.02362 D3 1.03141 -0.00101 0.00000 -0.00260 -0.00258 1.02884 D4 -2.11125 0.00035 0.00000 0.00153 0.00151 -2.10974 D5 -0.98141 0.00097 0.00000 0.00255 0.00257 -0.97884 D6 2.15911 0.00233 0.00000 0.00668 0.00666 2.16577 D7 -3.10774 0.00057 0.00000 0.00172 0.00172 -3.10601 D8 1.03201 0.00325 0.00000 0.00959 0.00959 1.04160 D9 -1.00244 -0.00103 0.00000 -0.00242 -0.00243 -1.00487 D10 -0.98774 0.00058 0.00000 0.00189 0.00190 -0.98584 D11 -3.13117 0.00327 0.00000 0.00977 0.00977 -3.12141 D12 1.11756 -0.00101 0.00000 -0.00225 -0.00225 1.11531 D13 1.04248 0.00025 0.00000 0.00069 0.00070 1.04319 D14 -1.10095 0.00294 0.00000 0.00857 0.00857 -1.09238 D15 -3.13541 -0.00134 0.00000 -0.00345 -0.00345 -3.13885 D16 3.09594 0.00273 0.00000 0.00753 0.00750 3.10345 D17 -1.04104 -0.00096 0.00000 -0.00197 -0.00199 -1.04303 D18 0.98730 0.00196 0.00000 0.00588 0.00585 0.99315 D19 -0.04218 0.00143 0.00000 0.00361 0.00363 -0.03854 D20 2.10403 -0.00226 0.00000 -0.00589 -0.00586 2.09816 D21 -2.15082 0.00067 0.00000 0.00196 0.00198 -2.14884 D22 3.13951 0.00082 0.00000 0.00252 0.00259 -3.14109 D23 0.00128 -0.00033 0.00000 -0.00111 -0.00118 0.00010 D24 -3.13281 -0.00067 0.00000 -0.00206 -0.00213 -3.13494 D25 0.00775 0.00063 0.00000 0.00193 0.00200 0.00975 D26 -2.95475 -0.00372 0.00000 -0.01098 -0.01098 -2.96572 D27 1.10403 -0.00115 0.00000 -0.00351 -0.00352 1.10050 D28 -0.92027 -0.00032 0.00000 -0.00165 -0.00165 -0.92192 Item Value Threshold Converged? Maximum Force 0.137981 0.002500 NO RMS Force 0.035436 0.001667 NO Maximum Displacement 0.119712 0.010000 NO RMS Displacement 0.038760 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.574973 0.000000 3 C 1.481699 3.913716 0.000000 4 C 1.546831 1.485467 2.584597 0.000000 5 O 3.705353 1.232554 4.922650 2.345033 0.000000 6 O 2.344301 4.915583 1.231779 3.713221 6.009503 7 O 2.813089 1.285919 4.291633 2.394648 2.199191 8 O 2.389294 4.306260 1.285617 2.827101 5.082279 9 O 2.415124 2.362723 2.988341 1.427934 2.817856 10 H 1.094574 2.800090 2.085587 2.161208 3.957257 11 H 1.094250 2.824341 2.092797 2.161343 3.993513 12 H 2.156609 2.090439 2.814999 1.097434 2.610089 13 H 3.749923 1.906787 5.229180 3.240603 2.371127 14 H 3.234259 5.243476 1.904953 3.763343 6.000245 15 H 3.242549 2.518413 3.819861 1.936238 2.518024 6 7 8 9 10 6 O 0.000000 7 O 5.056976 0.000000 8 O 2.196878 4.995047 0.000000 9 O 4.127916 3.347590 2.862928 0.000000 10 H 2.622688 2.734280 3.077757 3.352065 0.000000 11 H 2.613552 2.750948 3.101959 2.671188 1.761568 12 H 3.982383 3.096656 2.739994 2.056370 2.492951 13 H 5.972745 0.938076 5.916498 4.094780 3.604120 14 H 2.366405 5.913621 0.937322 3.694494 3.847215 15 H 5.005931 3.690302 3.496506 0.975234 4.063260 11 12 13 14 15 11 H 0.000000 12 H 3.054717 0.000000 13 H 3.628858 3.862799 0.000000 14 H 3.866165 3.617583 6.839821 0.000000 15 H 3.581808 2.222748 4.302780 4.285197 0.000000 Framework group C1[X(C4H6O5)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.609300 -0.702215 0.038566 2 6 0 1.901281 -0.157079 -0.135486 3 6 0 -2.011018 -0.232658 -0.062117 4 6 0 0.504620 0.345336 -0.194891 5 8 0 2.827278 0.626340 -0.354516 6 8 0 -2.928458 -1.029776 0.138348 7 8 0 2.115369 -1.394187 0.142575 8 8 0 -2.241497 0.996555 -0.359988 9 8 0 0.358811 1.384889 0.773129 10 1 0 -0.486667 -1.510364 -0.689410 11 1 0 -0.475120 -1.139484 1.032635 12 1 0 0.360041 0.779849 -1.192217 13 1 0 3.008870 -1.678362 0.172379 14 1 0 -3.138886 1.262518 -0.410267 15 1 0 0.966244 2.094981 0.494068 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5934016 0.9064448 0.7642014 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 466.3342772166 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -532.140331355 A.U. after 13 cycles Convg = 0.5955D-08 -V/T = 2.0079 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.050304717 RMS 0.013516751 Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.90D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.01312 0.01391 0.01414 0.02066 Eigenvalues --- 0.02080 0.03853 0.03984 0.03988 0.04640 Eigenvalues --- 0.05404 0.05416 0.08583 0.10274 0.13362 Eigenvalues --- 0.15443 0.16000 0.16002 0.18564 0.19961 Eigenvalues --- 0.22064 0.24534 0.25000 0.25000 0.26976 Eigenvalues --- 0.27880 0.34329 0.34332 0.34355 0.37593 Eigenvalues --- 0.38064 0.41174 0.51321 0.71885 0.76835 Eigenvalues --- 0.84719 0.92523 0.94205 1.017251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.58986 -0.58986 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.279 Iteration 1 RMS(Cart)= 0.10141488 RMS(Int)= 0.00261911 Iteration 2 RMS(Cart)= 0.00495726 RMS(Int)= 0.00002564 Iteration 3 RMS(Cart)= 0.00000497 RMS(Int)= 0.00002535 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002535 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80001 0.02009 0.00955 0.00798 0.01753 2.81754 R2 2.92309 -0.00771 -0.00329 -0.00626 -0.00956 2.91353 R3 2.06845 0.00019 0.00011 0.00006 0.00016 2.06861 R4 2.06783 0.00012 0.00008 0.00001 0.00009 2.06793 R5 2.80712 0.02221 0.01019 0.00953 0.01972 2.82684 R6 2.32919 -0.01367 0.00307 -0.00992 -0.00685 2.32234 R7 2.43003 0.04929 0.01842 0.00268 0.02110 2.45114 R8 2.32773 -0.01391 0.00283 -0.00977 -0.00693 2.32079 R9 2.42946 0.05030 0.01842 0.00315 0.02157 2.45103 R10 2.69840 -0.00177 -0.00024 -0.00154 -0.00178 2.69663 R11 2.07385 0.00177 0.00100 0.00059 0.00159 2.07544 R12 1.77271 0.03607 0.01790 -0.00076 0.01715 1.78985 R13 1.77128 0.03576 0.01777 -0.00080 0.01698 1.78826 R14 1.84292 -0.00334 -0.00157 -0.00067 -0.00225 1.84068 A1 2.04473 0.00005 -0.00053 0.00201 0.00148 2.04621 A2 1.87002 -0.00128 -0.00005 -0.00508 -0.00513 1.86488 A3 1.88007 -0.00053 0.00002 -0.00146 -0.00145 1.87862 A4 1.89542 0.00163 0.00058 0.00422 0.00480 1.90022 A5 1.89592 0.00117 0.00064 0.00360 0.00423 1.90015 A6 1.87068 -0.00122 -0.00072 -0.00401 -0.00475 1.86593 A7 2.07634 0.00474 -0.00303 0.01460 0.01154 2.08789 A8 2.08353 -0.01788 -0.01089 -0.00955 -0.02047 2.06307 A9 2.12331 0.01313 0.01392 -0.00505 0.00884 2.13215 A10 2.08113 0.00717 -0.00141 0.01560 0.01413 2.09526 A11 2.08099 -0.01836 -0.01109 -0.01001 -0.02116 2.05983 A12 2.12107 0.01118 0.01250 -0.00564 0.00680 2.12787 A13 2.02861 -0.00088 -0.00040 -0.00578 -0.00621 2.02240 A14 1.89355 -0.00036 -0.00080 -0.00016 -0.00106 1.89249 A15 1.88643 0.00205 0.00092 0.00840 0.00927 1.89570 A16 1.89139 -0.00150 -0.00028 -0.00808 -0.00839 1.88300 A17 1.86933 -0.00193 -0.00086 -0.00726 -0.00807 1.86126 A18 1.89060 0.00295 0.00161 0.01460 0.01616 1.90676 A19 2.04528 -0.02630 -0.01137 -0.04192 -0.05329 1.99199 A20 2.04358 -0.02813 -0.01198 -0.04533 -0.05731 1.98627 A21 1.84678 0.00094 -0.00011 0.00291 0.00280 1.84958 D1 -3.12099 0.00010 -0.00006 0.00744 0.00738 -3.11361 D2 0.02362 0.00147 0.00061 0.02638 0.02699 0.05061 D3 1.02884 -0.00106 -0.00042 0.00457 0.00415 1.03298 D4 -2.10974 0.00032 0.00025 0.02350 0.02376 -2.08598 D5 -0.97884 0.00126 0.00042 0.01246 0.01287 -0.96597 D6 2.16577 0.00263 0.00110 0.03139 0.03248 2.19825 D7 -3.10601 0.00076 0.00028 0.13242 0.13272 -2.97329 D8 1.04160 0.00365 0.00158 0.14732 0.14891 1.19051 D9 -1.00487 -0.00077 -0.00040 0.12554 0.12512 -0.87975 D10 -0.98584 0.00041 0.00031 0.13051 0.13083 -0.85501 D11 -3.12141 0.00329 0.00161 0.14540 0.14702 -2.97439 D12 1.11531 -0.00112 -0.00037 0.12362 0.12323 1.23854 D13 1.04319 0.00047 0.00012 0.12998 0.13011 1.17329 D14 -1.09238 0.00336 0.00141 0.14487 0.14629 -0.94609 D15 -3.13885 -0.00105 -0.00057 0.12309 0.12251 -3.01635 D16 3.10345 0.00210 0.00124 0.02301 0.02424 3.12768 D17 -1.04303 -0.00018 -0.00033 0.01230 0.01198 -1.03105 D18 0.99315 0.00149 0.00096 0.02144 0.02240 1.01554 D19 -0.03854 0.00106 0.00060 0.01052 0.01111 -0.02743 D20 2.09816 -0.00122 -0.00097 -0.00020 -0.00114 2.09702 D21 -2.14884 0.00045 0.00033 0.00895 0.00927 -2.13957 D22 -3.14109 0.00081 0.00043 0.00846 0.00890 -3.13219 D23 0.00010 -0.00026 -0.00020 -0.00437 -0.00458 -0.00448 D24 -3.13494 -0.00083 -0.00035 -0.01097 -0.01131 3.13694 D25 0.00975 0.00058 0.00033 0.00837 0.00868 0.01843 D26 -2.96572 -0.00349 -0.00181 -0.03707 -0.03890 -3.00462 D27 1.10050 -0.00115 -0.00058 -0.02434 -0.02495 1.07555 D28 -0.92192 0.00035 -0.00027 -0.01924 -0.01945 -0.94137 Item Value Threshold Converged? Maximum Force 0.050305 0.002500 NO RMS Force 0.013517 0.001667 NO Maximum Displacement 0.369296 0.010000 NO RMS Displacement 0.101394 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.574452 0.000000 3 C 1.490976 3.919708 0.000000 4 C 1.541774 1.495901 2.589278 0.000000 5 O 3.706307 1.228929 4.934604 2.359147 0.000000 6 O 2.359045 4.925672 1.228110 3.718560 6.022184 7 O 2.792690 1.297086 4.272755 2.398800 2.211290 8 O 2.392116 4.292476 1.297031 2.815739 5.075677 9 O 2.409275 2.363334 3.068451 1.426994 2.820403 10 H 1.094661 2.747859 2.089851 2.160395 3.923707 11 H 1.094299 2.880923 2.099808 2.160074 4.029947 12 H 2.159710 2.094036 2.776941 1.098277 2.628664 13 H 3.739736 1.893173 5.218823 3.237644 2.345144 14 H 3.228420 5.237894 1.889069 3.761884 6.008984 15 H 3.239360 2.505657 3.891617 1.936510 2.508547 6 7 8 9 10 6 O 0.000000 7 O 5.042187 0.000000 8 O 2.207913 4.963879 0.000000 9 O 4.184466 3.346436 3.008116 0.000000 10 H 2.637956 2.608578 3.071711 3.343619 0.000000 11 H 2.626469 2.833871 3.116810 2.602515 1.758584 12 H 3.957539 3.095616 2.629071 2.067824 2.549432 13 H 5.972350 0.947150 5.884915 4.079714 3.495780 14 H 2.335040 5.880384 0.946306 3.861065 3.828270 15 H 5.059416 3.681293 3.622497 0.974045 4.064034 11 12 13 14 15 11 H 0.000000 12 H 3.056138 0.000000 13 H 3.725892 3.852719 0.000000 14 H 3.868131 3.522779 6.807776 0.000000 15 H 3.522349 2.245124 4.269850 4.445917 0.000000 Framework group C1[X(C4H6O5)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.612377 0.668399 0.131133 2 6 0 -1.894732 0.162706 -0.162948 3 6 0 2.023087 0.224436 -0.058078 4 6 0 -0.496173 -0.367690 -0.142189 5 8 0 -2.830739 -0.600806 -0.389234 6 8 0 2.947797 0.998704 0.173603 7 8 0 -2.075439 1.424577 0.076759 8 8 0 2.229700 -0.979731 -0.493487 9 8 0 -0.425869 -1.379182 0.861929 10 1 0 0.460461 1.531083 -0.525358 11 1 0 0.513530 1.029582 1.159367 12 1 0 -0.317166 -0.821324 -1.126254 13 1 0 -2.982503 1.696488 0.056980 14 1 0 3.145017 -1.197272 -0.595294 15 1 0 -1.050292 -2.074161 0.586494 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5145689 0.8992421 0.7663908 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 464.9437874579 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -532.149176974 A.U. after 15 cycles Convg = 0.5006D-08 -V/T = 2.0081 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.041208972 RMS 0.010538492 Step number 3 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.83D-01 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00307 0.01298 0.01377 0.01416 0.02068 Eigenvalues --- 0.02137 0.03840 0.03984 0.03987 0.04714 Eigenvalues --- 0.05386 0.05638 0.08588 0.10298 0.13305 Eigenvalues --- 0.13608 0.16001 0.16011 0.18588 0.19883 Eigenvalues --- 0.22219 0.23471 0.24998 0.25332 0.26908 Eigenvalues --- 0.28045 0.34329 0.34335 0.34355 0.36677 Eigenvalues --- 0.38386 0.41177 0.51340 0.62490 0.76835 Eigenvalues --- 0.83707 0.92540 0.94208 1.027031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 2.30354 -0.93251 -0.37102 Cosine: 0.982 > 0.840 Length: 0.830 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.06397367 RMS(Int)= 0.00465698 Iteration 2 RMS(Cart)= 0.00509197 RMS(Int)= 0.00016438 Iteration 3 RMS(Cart)= 0.00002394 RMS(Int)= 0.00016293 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016293 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81754 0.01359 0.04437 0.00601 0.05038 2.86791 R2 2.91353 -0.00737 -0.01987 -0.02514 -0.04501 2.86852 R3 2.06861 0.00016 0.00046 0.00023 0.00069 2.06930 R4 2.06793 0.00016 0.00030 0.00048 0.00078 2.06871 R5 2.82684 0.01727 0.04865 0.02125 0.06990 2.89675 R6 2.32234 -0.01223 -0.00202 -0.02519 -0.02720 2.29514 R7 2.45114 0.03943 0.06901 0.00893 0.07794 2.52908 R8 2.32079 -0.01286 -0.00265 -0.02590 -0.02856 2.29224 R9 2.45103 0.04121 0.06960 0.01233 0.08193 2.53296 R10 2.69663 -0.00181 -0.00285 -0.00570 -0.00855 2.68808 R11 2.07544 0.00118 0.00433 0.00005 0.00438 2.07982 R12 1.78985 0.02712 0.06268 -0.00378 0.05889 1.84875 R13 1.78826 0.02697 0.06217 -0.00362 0.05855 1.84681 R14 1.84068 -0.00206 -0.00647 0.00080 -0.00568 1.83500 A1 2.04621 -0.00326 0.00072 -0.03192 -0.03118 2.01503 A2 1.86488 0.00029 -0.00680 0.01195 0.00549 1.87037 A3 1.87862 0.00048 -0.00184 -0.00787 -0.00984 1.86878 A4 1.90022 0.00235 0.00758 0.02922 0.03681 1.93703 A5 1.90015 0.00150 0.00695 0.00229 0.00875 1.90890 A6 1.86593 -0.00131 -0.00782 -0.00178 -0.00990 1.85602 A7 2.08789 0.00333 0.00822 0.02818 0.03636 2.12424 A8 2.06307 -0.01224 -0.05120 -0.00678 -0.05803 2.00504 A9 2.13215 0.00891 0.04288 -0.02120 0.02163 2.15378 A10 2.09526 0.00704 0.01524 0.04710 0.06211 2.15738 A11 2.05983 -0.01544 -0.05256 -0.03258 -0.08538 1.97445 A12 2.12787 0.00839 0.03702 -0.01334 0.02346 2.15133 A13 2.02240 0.00001 -0.00900 0.00435 -0.00493 2.01747 A14 1.89249 -0.00168 -0.00318 -0.01739 -0.02087 1.87162 A15 1.89570 0.00150 0.01416 0.01025 0.02440 1.92011 A16 1.88300 0.00002 -0.01156 0.00393 -0.00795 1.87504 A17 1.86126 -0.00136 -0.01246 0.00058 -0.01174 1.84952 A18 1.90676 0.00167 0.02470 -0.00170 0.02302 1.92978 A19 1.99199 -0.01911 -0.09507 -0.07374 -0.16881 1.82318 A20 1.98627 -0.02004 -0.10169 -0.07433 -0.17602 1.81025 A21 1.84958 0.00086 0.00339 0.00815 0.01153 1.86111 D1 -3.11361 0.00082 0.00947 0.07334 0.08282 -3.03079 D2 0.05061 0.00095 0.03656 0.01568 0.05198 0.10259 D3 1.03298 -0.00027 0.00445 0.04715 0.05170 1.08468 D4 -2.08598 -0.00014 0.03153 -0.01052 0.02086 -2.06512 D5 -0.96597 0.00087 0.01773 0.04713 0.06513 -0.90084 D6 2.19825 0.00101 0.04481 -0.01053 0.03430 2.23255 D7 -2.97329 -0.00009 0.17365 -0.20998 -0.03618 -3.00947 D8 1.19051 0.00118 0.19766 -0.20468 -0.00701 1.18350 D9 -0.87975 -0.00072 0.16220 -0.19859 -0.03634 -0.91608 D10 -0.85501 -0.00013 0.17125 -0.19315 -0.02200 -0.87701 D11 -2.97439 0.00114 0.19526 -0.18785 0.00718 -2.96722 D12 1.23854 -0.00076 0.15980 -0.18176 -0.02215 1.21638 D13 1.17329 0.00042 0.16986 -0.17795 -0.00791 1.16538 D14 -0.94609 0.00169 0.19388 -0.17265 0.02126 -0.92483 D15 -3.01635 -0.00021 0.15841 -0.16657 -0.00807 -3.02442 D16 3.12768 0.00186 0.03438 0.05627 0.09058 -3.06492 D17 -1.03105 -0.00031 0.01488 0.03960 0.05447 -0.97659 D18 1.01554 0.00094 0.03136 0.03990 0.07122 1.08676 D19 -0.02743 0.00147 0.01584 0.07177 0.08762 0.06019 D20 2.09702 -0.00070 -0.00366 0.05510 0.05151 2.14853 D21 -2.13957 0.00055 0.01282 0.05540 0.06826 -2.07131 D22 -3.13219 0.00043 0.01256 -0.00417 0.00852 -3.12367 D23 -0.00448 -0.00002 -0.00641 0.01215 0.00561 0.00113 D24 3.13694 -0.00022 -0.01553 0.02489 0.00897 -3.13728 D25 0.01843 -0.00005 0.01206 -0.03473 -0.02228 -0.00386 D26 -3.00462 -0.00210 -0.05478 -0.06769 -0.12238 -3.12700 D27 1.07555 -0.00104 -0.03383 -0.06442 -0.09845 0.97711 D28 -0.94137 -0.00032 -0.02597 -0.06634 -0.09220 -1.03357 Item Value Threshold Converged? Maximum Force 0.041209 0.002500 NO RMS Force 0.010538 0.001667 NO Maximum Displacement 0.190903 0.010000 NO RMS Displacement 0.065680 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.581511 0.000000 3 C 1.517634 3.945532 0.000000 4 C 1.517955 1.532891 2.566613 0.000000 5 O 3.708687 1.214533 4.961136 2.404580 0.000000 6 O 2.410913 4.980686 1.213000 3.704743 6.063673 7 O 2.757111 1.338330 4.262827 2.422212 2.248531 8 O 2.387016 4.221643 1.340384 2.703293 5.004131 9 O 2.367952 2.383192 3.005668 1.422469 2.843562 10 H 1.095024 2.786639 2.117347 2.166504 3.969120 11 H 1.094714 2.884383 2.115929 2.145921 4.003514 12 H 2.158483 2.118820 2.776310 1.100592 2.700139 13 H 3.728851 1.844489 5.232989 3.229171 2.252238 14 H 3.193853 5.192556 1.836593 3.674650 5.978903 15 H 3.207562 2.479150 3.867538 1.938332 2.493398 6 7 8 9 10 6 O 0.000000 7 O 5.077492 0.000000 8 O 2.247552 4.888919 0.000000 9 O 4.088859 3.387711 2.881097 0.000000 10 H 2.727411 2.563786 3.072751 3.326144 0.000000 11 H 2.665542 2.817527 3.129785 2.554384 1.752732 12 H 3.963466 3.095274 2.508997 2.082008 2.571025 13 H 6.054578 0.978315 5.802099 4.068927 3.511941 14 H 2.238401 5.807603 0.977289 3.753797 3.796937 15 H 4.996346 3.688483 3.534519 0.971040 4.060820 11 12 13 14 15 11 H 0.000000 12 H 3.058547 0.000000 13 H 3.736374 3.817813 0.000000 14 H 3.834831 3.454447 6.737924 0.000000 15 H 3.456339 2.302646 4.193051 4.399107 0.000000 Framework group C1[X(C4H6O5)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.587854 0.699391 0.120145 2 6 0 -1.915135 0.132637 -0.159210 3 6 0 2.027273 0.252736 -0.058137 4 6 0 -0.463234 -0.359031 -0.161179 5 8 0 -2.848523 -0.632806 -0.293279 6 8 0 2.984180 0.939309 0.232235 7 8 0 -2.063030 1.450665 0.019829 8 8 0 2.136012 -0.984907 -0.561172 9 8 0 -0.347085 -1.348679 0.853968 10 1 0 0.440632 1.577429 -0.517391 11 1 0 0.485008 1.047816 1.152822 12 1 0 -0.294999 -0.802327 -1.154400 13 1 0 -3.031170 1.591175 0.011882 14 1 0 3.101071 -1.129888 -0.613458 15 1 0 -1.013513 -2.027253 0.658187 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5364859 0.9035008 0.7713351 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 464.3703551489 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -532.160253826 A.U. after 13 cycles Convg = 0.6309D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010861132 RMS 0.002761943 Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.06D-01 RLast= 4.46D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00309 0.01266 0.01353 0.01412 0.02061 Eigenvalues --- 0.02148 0.03984 0.03987 0.03990 0.04804 Eigenvalues --- 0.05330 0.05645 0.08536 0.10130 0.13214 Eigenvalues --- 0.15958 0.16001 0.17324 0.18326 0.19717 Eigenvalues --- 0.22627 0.23894 0.25051 0.25447 0.27080 Eigenvalues --- 0.28919 0.34328 0.34335 0.34355 0.35965 Eigenvalues --- 0.38201 0.41181 0.51356 0.59925 0.76835 Eigenvalues --- 0.83572 0.92546 0.94209 1.026961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 0.62839 1.07682 -0.60040 -0.10481 Cosine: 0.890 > 0.710 Length: 0.763 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.08307506 RMS(Int)= 0.00192023 Iteration 2 RMS(Cart)= 0.00339568 RMS(Int)= 0.00012330 Iteration 3 RMS(Cart)= 0.00000394 RMS(Int)= 0.00012327 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012327 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86791 0.00286 -0.00028 0.00479 0.00451 2.87242 R2 2.86852 0.00351 0.00789 -0.00147 0.00643 2.87495 R3 2.06930 0.00012 -0.00007 0.00031 0.00024 2.06954 R4 2.06871 0.00020 -0.00018 0.00060 0.00042 2.06913 R5 2.89675 0.00005 -0.00559 0.00684 0.00125 2.89800 R6 2.29514 -0.00228 0.00723 -0.00944 -0.00221 2.29293 R7 2.52908 0.00894 -0.00236 0.01012 0.00776 2.53683 R8 2.29224 -0.00300 0.00753 -0.01034 -0.00281 2.28942 R9 2.53296 0.01086 -0.00352 0.01285 0.00933 2.54229 R10 2.68808 0.00021 0.00177 -0.00179 -0.00002 2.68806 R11 2.07982 -0.00006 0.00013 -0.00029 -0.00015 2.07966 R12 1.84875 0.00021 0.00160 -0.00052 0.00108 1.84983 R13 1.84681 0.00046 0.00153 -0.00023 0.00130 1.84811 R14 1.83500 0.00104 -0.00048 0.00186 0.00138 1.83638 A1 2.01503 0.00370 0.01229 -0.00431 0.00801 2.02304 A2 1.87037 -0.00158 -0.00569 0.00173 -0.00408 1.86629 A3 1.86878 -0.00073 0.00265 -0.00147 0.00129 1.87007 A4 1.93703 -0.00086 -0.00992 0.00859 -0.00138 1.93565 A5 1.90890 -0.00108 0.00013 -0.00198 -0.00169 1.90722 A6 1.85602 0.00032 -0.00013 -0.00279 -0.00295 1.85308 A7 2.12424 -0.00019 -0.00730 0.00705 -0.00028 2.12396 A8 2.00504 0.00188 0.00020 0.00493 0.00510 2.01014 A9 2.15378 -0.00169 0.00705 -0.01178 -0.00476 2.14902 A10 2.15738 -0.00146 -0.01401 0.01241 -0.00196 2.15542 A11 1.97445 0.00646 0.00975 0.00413 0.01354 1.98799 A12 2.15133 -0.00499 0.00403 -0.01631 -0.01261 2.13872 A13 2.01747 -0.00178 -0.00281 -0.00235 -0.00523 2.01224 A14 1.87162 0.00250 0.00650 0.00098 0.00726 1.87888 A15 1.92011 0.00016 -0.00195 0.00376 0.00172 1.92183 A16 1.87504 -0.00107 -0.00314 0.00062 -0.00260 1.87244 A17 1.84952 0.00048 -0.00188 0.00064 -0.00110 1.84842 A18 1.92978 -0.00037 0.00387 -0.00401 -0.00025 1.92953 A19 1.82318 0.00715 0.01792 0.00925 0.02717 1.85035 A20 1.81025 0.00804 0.01737 0.01381 0.03119 1.84143 A21 1.86111 0.00052 -0.00239 0.00475 0.00236 1.86348 D1 -3.03079 -0.00040 -0.02561 0.03095 0.00526 -3.02554 D2 0.10259 0.00178 0.00010 0.06173 0.06200 0.16459 D3 1.08468 -0.00061 -0.01656 0.02136 0.00470 1.08938 D4 -2.06512 0.00157 0.00916 0.05214 0.06144 -2.00368 D5 -0.90084 0.00011 -0.01486 0.02444 0.00939 -0.89144 D6 2.23255 0.00229 0.01086 0.05522 0.06613 2.29868 D7 -3.00947 0.00068 0.10722 -0.02102 0.08620 -2.92328 D8 1.18350 0.00134 0.10862 -0.02105 0.08755 1.27105 D9 -0.91608 0.00019 0.10148 -0.01895 0.08244 -0.83365 D10 -0.87701 0.00066 0.10064 -0.01505 0.08565 -0.79136 D11 -2.96722 0.00132 0.10203 -0.01508 0.08700 -2.88021 D12 1.21638 0.00017 0.09490 -0.01298 0.08189 1.29827 D13 1.16538 -0.00011 0.09477 -0.01460 0.08022 1.24560 D14 -0.92483 0.00055 0.09616 -0.01462 0.08157 -0.84326 D15 -3.02442 -0.00060 0.08903 -0.01252 0.07646 -2.94796 D16 -3.06492 0.00011 -0.01578 0.04819 0.03238 -3.03254 D17 -0.97659 0.00139 -0.01200 0.04841 0.03644 -0.94014 D18 1.08676 0.00068 -0.01006 0.04441 0.03432 1.12108 D19 0.06019 0.00013 -0.02434 0.06155 0.03720 0.09739 D20 2.14853 0.00142 -0.02056 0.06177 0.04126 2.18979 D21 -2.07131 0.00071 -0.01862 0.05776 0.03913 -2.03218 D22 -3.12367 -0.00008 0.00338 -0.00682 -0.00341 -3.12708 D23 0.00113 -0.00004 -0.00544 0.00699 0.00153 0.00266 D24 -3.13728 -0.00117 -0.01153 -0.01836 -0.02950 3.11640 D25 -0.00386 0.00102 0.01461 0.01245 0.02668 0.02282 D26 -3.12700 -0.00131 0.01690 -0.04018 -0.02329 3.13290 D27 0.97711 -0.00002 0.01862 -0.03830 -0.01976 0.95734 D28 -1.03357 0.00021 0.02037 -0.03732 -0.01687 -1.05044 Item Value Threshold Converged? Maximum Force 0.010861 0.002500 NO RMS Force 0.002762 0.001667 NO Maximum Displacement 0.323476 0.010000 NO RMS Displacement 0.083581 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.580681 0.000000 3 C 1.520021 3.945028 0.000000 4 C 1.521356 1.533555 2.577993 0.000000 5 O 3.706673 1.213364 4.967083 2.404012 0.000000 6 O 2.410566 4.977541 1.211511 3.712390 6.065131 7 O 2.762088 1.342435 4.253410 2.430068 2.248300 8 O 2.403649 4.237726 1.345321 2.741769 5.037427 9 O 2.377046 2.381455 3.075785 1.422459 2.825573 10 H 1.095152 2.750675 2.116449 2.168610 3.943218 11 H 1.094938 2.918308 2.119133 2.147837 4.019021 12 H 2.162663 2.118495 2.758979 1.100511 2.711101 13 H 3.735672 1.866959 5.227306 3.248456 2.276930 14 H 3.221465 5.210474 1.862742 3.714774 6.012473 15 H 3.216938 2.469829 3.934815 1.940455 2.465410 6 7 8 9 10 6 O 0.000000 7 O 5.066962 0.000000 8 O 2.242988 4.879031 0.000000 9 O 4.146514 3.409147 3.049720 0.000000 10 H 2.725061 2.492840 3.061898 3.324918 0.000000 11 H 2.663550 2.901900 3.165753 2.529318 1.751078 12 H 3.950292 3.087200 2.472119 2.081761 2.606162 13 H 6.043115 0.978886 5.801748 4.100077 3.442569 14 H 2.259913 5.800209 0.977976 3.926090 3.797616 15 H 5.054149 3.697229 3.699361 0.971770 4.059425 11 12 13 14 15 11 H 0.000000 12 H 3.057057 0.000000 13 H 3.815244 3.826240 0.000000 14 H 3.883966 3.419229 6.737260 0.000000 15 H 3.436023 2.310623 4.214595 4.570824 0.000000 Framework group C1[X(C4H6O5)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.593939 0.662110 0.199118 2 6 0 -1.906933 0.143555 -0.170545 3 6 0 2.034635 0.237693 -0.034825 4 6 0 -0.466621 -0.380674 -0.120785 5 8 0 -2.853166 -0.604065 -0.304554 6 8 0 2.990098 0.911970 0.281717 7 8 0 -2.035248 1.473612 -0.041641 8 8 0 2.159168 -0.935003 -0.682254 9 8 0 -0.413758 -1.375280 0.894770 10 1 0 0.432005 1.575490 -0.383010 11 1 0 0.509715 0.952240 1.251553 12 1 0 -0.273517 -0.826211 -1.108374 13 1 0 -2.996085 1.657089 -0.078347 14 1 0 3.121412 -1.075201 -0.786513 15 1 0 -1.100394 -2.029388 0.682608 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4551744 0.8933732 0.7706507 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 462.7637473134 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -532.161337558 A.U. after 13 cycles Convg = 0.4646D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006393777 RMS 0.001159025 Step number 5 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.87D-01 RLast= 2.97D-01 DXMaxT set to 8.90D-01 Eigenvalues --- 0.00346 0.00936 0.01321 0.01413 0.02066 Eigenvalues --- 0.02764 0.03942 0.03985 0.03988 0.04823 Eigenvalues --- 0.05340 0.05820 0.08570 0.10201 0.13259 Eigenvalues --- 0.15875 0.16001 0.16780 0.18393 0.19725 Eigenvalues --- 0.22667 0.23954 0.25049 0.25815 0.27032 Eigenvalues --- 0.30758 0.34333 0.34339 0.34361 0.36793 Eigenvalues --- 0.39022 0.41284 0.51343 0.60042 0.76843 Eigenvalues --- 0.81223 0.92520 0.94216 1.027181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.16986 -0.20313 0.05293 0.03757 -0.05723 Cosine: 0.974 > 0.670 Length: 0.882 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.04960764 RMS(Int)= 0.00134239 Iteration 2 RMS(Cart)= 0.00170388 RMS(Int)= 0.00004722 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00004720 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004720 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87242 -0.00068 0.00275 -0.00088 0.00187 2.87429 R2 2.87495 0.00094 0.00126 0.00361 0.00486 2.87981 R3 2.06954 -0.00023 0.00006 -0.00075 -0.00069 2.06885 R4 2.06913 -0.00001 0.00008 0.00004 0.00011 2.06924 R5 2.89800 -0.00014 0.00182 0.00089 0.00271 2.90071 R6 2.29293 -0.00071 0.00146 -0.00405 -0.00259 2.29034 R7 2.53683 0.00482 0.00554 0.00624 0.01178 2.54862 R8 2.28942 -0.00073 0.00132 -0.00411 -0.00279 2.28663 R9 2.54229 0.00639 0.00568 0.00861 0.01429 2.55658 R10 2.68806 -0.00060 0.00016 -0.00214 -0.00197 2.68608 R11 2.07966 -0.00024 0.00021 -0.00084 -0.00064 2.07903 R12 1.84983 -0.00128 0.00478 -0.00377 0.00101 1.85084 R13 1.84811 -0.00152 0.00478 -0.00409 0.00069 1.84880 R14 1.83638 0.00036 -0.00017 0.00106 0.00089 1.83727 A1 2.02304 0.00050 0.00224 0.00321 0.00545 2.02849 A2 1.86629 -0.00036 -0.00099 -0.00520 -0.00619 1.86010 A3 1.87007 -0.00009 0.00053 -0.00006 0.00047 1.87053 A4 1.93565 -0.00006 -0.00116 0.00057 -0.00059 1.93507 A5 1.90722 -0.00021 -0.00027 -0.00003 -0.00031 1.90691 A6 1.85308 0.00019 -0.00052 0.00133 0.00081 1.85389 A7 2.12396 -0.00041 -0.00208 0.00215 0.00006 2.12402 A8 2.01014 0.00012 -0.00139 0.00072 -0.00067 2.00947 A9 2.14902 0.00028 0.00348 -0.00286 0.00062 2.14964 A10 2.15542 -0.00022 -0.00261 0.00361 0.00079 2.15621 A11 1.98799 -0.00031 0.00087 -0.00022 0.00044 1.98843 A12 2.13872 0.00056 0.00155 -0.00173 -0.00038 2.13833 A13 2.01224 -0.00026 -0.00099 -0.00206 -0.00306 2.00918 A14 1.87888 0.00028 0.00163 0.00416 0.00578 1.88466 A15 1.92183 -0.00003 -0.00002 -0.00011 -0.00015 1.92169 A16 1.87244 0.00020 -0.00044 0.00166 0.00122 1.87366 A17 1.84842 0.00002 -0.00025 -0.00319 -0.00344 1.84498 A18 1.92953 -0.00023 0.00007 -0.00053 -0.00047 1.92906 A19 1.85035 0.00158 0.00523 0.00710 0.01233 1.86268 A20 1.84143 0.00127 0.00586 0.00475 0.01062 1.85205 A21 1.86348 -0.00049 0.00003 -0.00251 -0.00248 1.86100 D1 -3.02554 0.00098 -0.00174 0.07314 0.07141 -2.95412 D2 0.16459 0.00014 0.00954 0.03514 0.04467 0.20926 D3 1.08938 0.00099 -0.00099 0.07428 0.07331 1.16269 D4 -2.00368 0.00015 0.01030 0.03628 0.04657 -1.95711 D5 -0.89144 0.00097 -0.00017 0.07522 0.07506 -0.81639 D6 2.29868 0.00014 0.01111 0.03722 0.04831 2.34700 D7 -2.92328 0.00017 0.01855 0.00304 0.02159 -2.90169 D8 1.27105 -0.00013 0.01858 -0.00079 0.01779 1.28885 D9 -0.83365 -0.00001 0.01753 -0.00263 0.01489 -0.81875 D10 -0.79136 0.00002 0.01796 -0.00106 0.01690 -0.77445 D11 -2.88021 -0.00028 0.01799 -0.00489 0.01311 -2.86710 D12 1.29827 -0.00016 0.01694 -0.00673 0.01021 1.30848 D13 1.24560 0.00010 0.01649 0.00088 0.01737 1.26297 D14 -0.84326 -0.00020 0.01652 -0.00295 0.01357 -0.82968 D15 -2.94796 -0.00008 0.01547 -0.00479 0.01067 -2.93728 D16 -3.03254 0.00059 0.00339 0.07147 0.07486 -2.95767 D17 -0.94014 0.00093 0.00450 0.07667 0.08117 -0.85897 D18 1.12108 0.00078 0.00424 0.07526 0.07948 1.20056 D19 0.09739 0.00063 0.00383 0.07256 0.07640 0.17379 D20 2.18979 0.00097 0.00494 0.07776 0.08271 2.27249 D21 -2.03218 0.00082 0.00467 0.07635 0.08102 -1.95116 D22 -3.12708 -0.00017 -0.00054 -0.00465 -0.00517 -3.13225 D23 0.00266 -0.00013 -0.00009 -0.00351 -0.00361 -0.00095 D24 3.11640 0.00040 -0.00565 0.01828 0.01259 3.12899 D25 0.02282 -0.00040 0.00556 -0.01948 -0.01388 0.00894 D26 3.13290 -0.00036 -0.00128 -0.04019 -0.04147 3.09143 D27 0.95734 -0.00034 -0.00077 -0.04119 -0.04198 0.91537 D28 -1.05044 -0.00036 -0.00027 -0.03805 -0.03832 -1.08876 Item Value Threshold Converged? Maximum Force 0.006394 0.002500 NO RMS Force 0.001159 0.001667 YES Maximum Displacement 0.159058 0.010000 NO RMS Displacement 0.049732 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.581557 0.000000 3 C 1.521011 3.947959 0.000000 4 C 1.523930 1.534988 2.585408 0.000000 5 O 3.702711 1.211995 4.973863 2.404197 0.000000 6 O 2.410712 4.979839 1.210032 3.713765 6.063912 7 O 2.768453 1.348670 4.247416 2.435915 2.253058 8 O 2.411018 4.245256 1.352882 2.759635 5.062864 9 O 2.383338 2.382874 3.099300 1.421415 2.795397 10 H 1.094789 2.743631 2.112380 2.170184 3.944109 11 H 1.094997 2.926468 2.120387 2.149913 4.000618 12 H 2.164565 2.116852 2.762186 1.100174 2.737535 13 H 3.741225 1.881061 5.223564 3.259988 2.294818 14 H 3.233140 5.219493 1.876748 3.731418 6.037565 15 H 3.221099 2.450543 3.968061 1.938186 2.411953 6 7 8 9 10 6 O 0.000000 7 O 5.072109 0.000000 8 O 2.248212 4.860086 0.000000 9 O 4.140391 3.446723 3.113211 0.000000 10 H 2.745518 2.461827 3.046673 3.327526 0.000000 11 H 2.642203 2.953738 3.187958 2.531799 1.751370 12 H 3.960833 3.059407 2.467112 2.080264 2.611429 13 H 6.046948 0.979423 5.790011 4.138377 3.415249 14 H 2.276326 5.785335 0.978343 3.978507 3.794687 15 H 5.059857 3.707299 3.781046 0.972243 4.056411 11 12 13 14 15 11 H 0.000000 12 H 3.057743 0.000000 13 H 3.855791 3.812559 0.000000 14 H 3.905473 3.418775 6.728215 0.000000 15 H 3.430277 2.321286 4.226284 4.645261 0.000000 Framework group C1[X(C4H6O5)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.594942 0.647710 0.229085 2 6 0 -1.906949 0.147612 -0.164460 3 6 0 2.037598 0.241176 -0.029660 4 6 0 -0.468802 -0.386936 -0.117786 5 8 0 -2.860686 -0.596325 -0.241111 6 8 0 2.991274 0.872738 0.365069 7 8 0 -2.021456 1.489947 -0.101713 8 8 0 2.166322 -0.884398 -0.769121 9 8 0 -0.427620 -1.407165 0.871080 10 1 0 0.428789 1.578209 -0.323297 11 1 0 0.516734 0.904128 1.290759 12 1 0 -0.275196 -0.808548 -1.115355 13 1 0 -2.979163 1.692826 -0.131841 14 1 0 3.127771 -1.031662 -0.874403 15 1 0 -1.142340 -2.030694 0.657437 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4235551 0.8887965 0.7705901 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 461.9577487813 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -532.162016372 A.U. after 12 cycles Convg = 0.9134D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002337481 RMS 0.000764228 Step number 6 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.40D+00 RLast= 2.62D-01 DXMaxT set to 8.90D-01 Eigenvalues --- 0.00197 0.00390 0.01319 0.01428 0.02117 Eigenvalues --- 0.03498 0.03944 0.03985 0.03990 0.04837 Eigenvalues --- 0.05332 0.05791 0.08617 0.10276 0.13428 Eigenvalues --- 0.15925 0.16023 0.17705 0.18572 0.19921 Eigenvalues --- 0.22952 0.23953 0.25054 0.25883 0.27139 Eigenvalues --- 0.32162 0.34333 0.34360 0.34424 0.37631 Eigenvalues --- 0.40602 0.42339 0.51347 0.76786 0.77206 Eigenvalues --- 0.87273 0.92556 0.94229 1.028141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.59956 0.06994 -0.62430 -0.15213 0.15416 DIIS coeff's: -0.04724 Cosine: 0.965 > 0.500 Length: 0.616 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.13328547 RMS(Int)= 0.01458374 Iteration 2 RMS(Cart)= 0.02039905 RMS(Int)= 0.00026885 Iteration 3 RMS(Cart)= 0.00041136 RMS(Int)= 0.00006669 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00006669 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87429 -0.00188 0.00728 -0.00613 0.00116 2.87545 R2 2.87981 -0.00072 0.00526 0.00339 0.00865 2.88846 R3 2.06885 0.00016 -0.00020 -0.00032 -0.00052 2.06833 R4 2.06924 -0.00030 0.00040 -0.00110 -0.00070 2.06855 R5 2.90071 -0.00070 0.00644 -0.00223 0.00421 2.90491 R6 2.29034 0.00038 -0.00265 -0.00257 -0.00522 2.28512 R7 2.54862 -0.00043 0.01881 0.00619 0.02500 2.57361 R8 2.28663 0.00018 -0.00330 -0.00278 -0.00608 2.28055 R9 2.55658 0.00049 0.02149 0.00980 0.03129 2.58787 R10 2.68608 -0.00118 -0.00146 -0.00550 -0.00696 2.67913 R11 2.07903 0.00032 -0.00017 0.00027 0.00010 2.07912 R12 1.85084 -0.00223 0.00729 -0.00741 -0.00012 1.85072 R13 1.84880 -0.00234 0.00721 -0.00798 -0.00077 1.84803 R14 1.83727 0.00008 0.00099 0.00118 0.00217 1.83944 A1 2.02849 -0.00106 0.00691 0.00190 0.00880 2.03729 A2 1.86010 0.00092 -0.00566 -0.00069 -0.00632 1.85378 A3 1.87053 -0.00011 0.00086 -0.00389 -0.00309 1.86745 A4 1.93507 -0.00029 0.00004 -0.00533 -0.00525 1.92982 A5 1.90691 0.00055 -0.00119 0.00271 0.00148 1.90839 A6 1.85389 0.00007 -0.00163 0.00573 0.00409 1.85798 A7 2.12402 -0.00016 -0.00061 0.00052 -0.00029 2.12373 A8 2.00947 -0.00015 -0.00054 -0.00086 -0.00160 2.00787 A9 2.14964 0.00031 0.00121 0.00063 0.00163 2.15128 A10 2.15621 0.00051 0.00006 0.00227 0.00212 2.15833 A11 1.98843 -0.00174 0.00455 -0.00667 -0.00232 1.98611 A12 2.13833 0.00122 -0.00476 0.00419 -0.00077 2.13756 A13 2.00918 0.00022 -0.00501 -0.00157 -0.00663 2.00255 A14 1.88466 -0.00058 0.00727 0.00414 0.01143 1.89609 A15 1.92169 -0.00021 0.00144 -0.00512 -0.00375 1.91794 A16 1.87366 0.00059 -0.00055 0.00616 0.00565 1.87930 A17 1.84498 0.00001 -0.00272 -0.00344 -0.00623 1.83875 A18 1.92906 -0.00000 -0.00067 -0.00003 -0.00070 1.92836 A19 1.86268 -0.00099 0.02039 0.00311 0.02350 1.88618 A20 1.85205 -0.00109 0.02198 -0.00093 0.02105 1.87310 A21 1.86100 -0.00054 0.00029 -0.00759 -0.00731 1.85369 D1 -2.95412 0.00001 0.04927 0.09653 0.14578 -2.80834 D2 0.20926 0.00071 0.06793 0.10739 0.17530 0.38456 D3 1.16269 0.00039 0.04887 0.10276 0.15165 1.31434 D4 -1.95711 0.00109 0.06753 0.11362 0.18117 -1.77594 D5 -0.81639 -0.00007 0.05298 0.09832 0.15130 -0.66509 D6 2.34700 0.00063 0.07164 0.10918 0.18082 2.52782 D7 -2.90169 -0.00022 0.05491 -0.02047 0.03443 -2.86726 D8 1.28885 -0.00069 0.05350 -0.03035 0.02317 1.31202 D9 -0.81875 -0.00021 0.04898 -0.02982 0.01918 -0.79957 D10 -0.77445 -0.00002 0.05258 -0.02432 0.02823 -0.74622 D11 -2.86710 -0.00049 0.05117 -0.03420 0.01698 -2.85012 D12 1.30848 -0.00000 0.04666 -0.03367 0.01299 1.32147 D13 1.26297 0.00024 0.04988 -0.01881 0.03104 1.29401 D14 -0.82968 -0.00024 0.04847 -0.02869 0.01979 -0.80989 D15 -2.93728 0.00025 0.04396 -0.02816 0.01580 -2.92148 D16 -2.95767 0.00055 0.06842 0.13344 0.20189 -2.75578 D17 -0.85897 0.00038 0.07415 0.14218 0.21633 -0.64264 D18 1.20056 0.00066 0.07173 0.14340 0.21510 1.41566 D19 0.17379 0.00112 0.07365 0.16413 0.23782 0.41161 D20 2.27249 0.00095 0.07938 0.17287 0.25225 2.52475 D21 -1.95116 0.00124 0.07696 0.17409 0.25102 -1.70013 D22 -3.13225 -0.00053 -0.00583 -0.02781 -0.03363 3.11730 D23 -0.00095 0.00005 -0.00046 0.00339 0.00292 0.00197 D24 3.12899 -0.00033 -0.01069 -0.00507 -0.01573 3.11326 D25 0.00894 0.00037 0.00770 0.00568 0.01335 0.02230 D26 3.09143 -0.00012 -0.04235 -0.07916 -0.12147 2.96997 D27 0.91537 -0.00040 -0.04035 -0.08353 -0.12391 0.79146 D28 -1.08876 -0.00074 -0.03643 -0.08286 -0.11930 -1.20806 Item Value Threshold Converged? Maximum Force 0.002337 0.002500 YES RMS Force 0.000764 0.001667 YES Maximum Displacement 0.456851 0.010000 NO RMS Displacement 0.145349 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.581831 0.000000 3 C 1.521623 3.950532 0.000000 4 C 1.528509 1.537215 2.596881 0.000000 5 O 3.679688 1.209233 4.977984 2.403698 0.000000 6 O 2.409878 4.979461 1.206817 3.707743 6.037323 7 O 2.809043 1.361898 4.242703 2.447475 2.263486 8 O 2.423262 4.255818 1.369441 2.808735 5.134802 9 O 2.394034 2.386726 3.134423 1.417733 2.726258 10 H 1.094512 2.726392 2.107924 2.170235 3.930525 11 H 1.094627 2.941218 2.118331 2.154738 3.933924 12 H 2.165894 2.114024 2.766007 1.100225 2.813616 13 H 3.773040 1.908233 5.220055 3.280954 2.330235 14 H 3.253007 5.230982 1.905033 3.773620 6.105155 15 H 3.222194 2.396609 4.029161 1.930773 2.283481 6 7 8 9 10 6 O 0.000000 7 O 5.114200 0.000000 8 O 2.259741 4.766846 0.000000 9 O 4.110763 3.541042 3.282896 0.000000 10 H 2.794432 2.422163 2.979003 3.330246 0.000000 11 H 2.598629 3.118348 3.246899 2.540259 1.753537 12 H 3.969352 2.961374 2.458204 2.076613 2.613307 13 H 6.082045 0.979359 5.711154 4.233657 3.374960 14 H 2.310189 5.701303 0.977936 4.124277 3.751860 15 H 5.056142 3.719081 4.001331 0.973391 4.038971 11 12 13 14 15 11 H 0.000000 12 H 3.058538 0.000000 13 H 3.989749 3.745715 0.000000 14 H 3.964498 3.412075 6.654373 0.000000 15 H 3.407860 2.357085 4.238809 4.851877 0.000000 Framework group C1[X(C4H6O5)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.598822 0.587623 -0.341908 2 6 0 1.904524 0.166378 0.128901 3 6 0 -2.042583 0.227527 -0.023757 4 6 0 0.473922 -0.396106 0.124820 5 8 0 2.871837 -0.557937 0.085088 6 8 0 -2.992558 0.705736 -0.594081 7 8 0 1.990423 1.522722 0.216766 8 8 0 -2.176322 -0.648893 1.019972 9 8 0 0.457609 -1.524836 -0.732893 10 1 0 -0.427925 1.577607 0.092467 11 1 0 -0.531244 0.709540 -1.427624 12 1 0 0.277143 -0.699252 1.163991 13 1 0 2.938783 1.766598 0.233593 14 1 0 -3.133641 -0.792920 1.158374 15 1 0 1.246736 -2.048450 -0.507956 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3460702 0.8749858 0.7758118 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 460.3562331661 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -532.163265996 A.U. after 15 cycles Convg = 0.5584D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011062945 RMS 0.002687067 Step number 7 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 7.31D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00129 0.00393 0.01328 0.01428 0.02123 Eigenvalues --- 0.03706 0.03947 0.03985 0.03995 0.04877 Eigenvalues --- 0.05328 0.05753 0.08585 0.10348 0.13515 Eigenvalues --- 0.16010 0.16066 0.17809 0.18774 0.19992 Eigenvalues --- 0.23106 0.24014 0.25074 0.25932 0.27121 Eigenvalues --- 0.32157 0.34333 0.34368 0.34424 0.37876 Eigenvalues --- 0.40719 0.42365 0.51346 0.76822 0.77188 Eigenvalues --- 0.92426 0.94199 1.02599 1.171051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.58558 -0.49819 -0.31035 0.15832 0.37154 DIIS coeff's: -0.31387 0.00697 Cosine: 0.983 > 0.560 Length: 0.993 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.14619351 RMS(Int)= 0.03749129 Iteration 2 RMS(Cart)= 0.05324538 RMS(Int)= 0.00193479 Iteration 3 RMS(Cart)= 0.00274079 RMS(Int)= 0.00009546 Iteration 4 RMS(Cart)= 0.00000646 RMS(Int)= 0.00009539 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009539 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87545 -0.00365 0.00155 -0.00436 -0.00281 2.87264 R2 2.88846 -0.00309 0.00418 -0.00055 0.00363 2.89209 R3 2.06833 0.00061 -0.00042 0.00191 0.00150 2.06982 R4 2.06855 -0.00046 -0.00052 -0.00074 -0.00126 2.06728 R5 2.90491 -0.00224 0.00352 -0.00508 -0.00156 2.90336 R6 2.28512 0.00286 -0.00326 0.00063 -0.00264 2.28248 R7 2.57361 -0.01105 0.01460 0.00237 0.01697 2.59058 R8 2.28055 0.00233 -0.00358 -0.00103 -0.00460 2.27595 R9 2.58787 -0.01106 0.01804 0.00621 0.02424 2.61211 R10 2.67913 -0.00180 -0.00422 -0.00637 -0.01059 2.66854 R11 2.07912 0.00113 0.00020 0.00344 0.00363 2.08276 R12 1.85072 -0.00317 0.00047 -0.00281 -0.00233 1.84839 R13 1.84803 -0.00289 -0.00001 -0.00221 -0.00222 1.84582 R14 1.83944 -0.00039 0.00078 0.00154 0.00232 1.84177 A1 2.03729 -0.00378 0.00633 -0.00856 -0.00224 2.03505 A2 1.85378 0.00224 -0.00526 0.00410 -0.00122 1.85256 A3 1.86745 0.00068 -0.00186 0.00265 0.00078 1.86823 A4 1.92982 -0.00006 -0.00375 -0.00615 -0.00991 1.91991 A5 1.90839 0.00125 0.00192 0.00136 0.00330 1.91169 A6 1.85798 -0.00003 0.00233 0.00844 0.01075 1.86874 A7 2.12373 0.00156 0.00122 0.00676 0.00763 2.13136 A8 2.00787 -0.00219 -0.00420 -0.00769 -0.01224 1.99563 A9 2.15128 0.00062 0.00280 0.00031 0.00276 2.15404 A10 2.15833 0.00231 0.00213 0.00757 0.00965 2.16797 A11 1.98611 -0.00444 -0.00485 -0.00319 -0.00808 1.97802 A12 2.13756 0.00213 0.00237 -0.00417 -0.00185 2.13572 A13 2.00255 0.00036 -0.00456 -0.00852 -0.01327 1.98928 A14 1.89609 -0.00197 0.00664 0.00142 0.00802 1.90411 A15 1.91794 -0.00030 -0.00137 -0.00847 -0.01010 1.90784 A16 1.87930 0.00168 0.00194 0.01309 0.01505 1.89435 A17 1.83875 -0.00009 -0.00538 -0.00132 -0.00689 1.83187 A18 1.92836 0.00045 0.00301 0.00448 0.00748 1.93584 A19 1.88618 -0.00574 0.00382 0.00190 0.00572 1.89190 A20 1.87310 -0.00564 0.00060 0.00670 0.00730 1.88040 A21 1.85369 0.00021 -0.00490 0.00428 -0.00062 1.85307 D1 -2.80834 0.00030 0.08735 0.12134 0.20866 -2.59968 D2 0.38456 0.00008 0.09763 0.11692 0.21458 0.59914 D3 1.31434 0.00118 0.09211 0.13201 0.22411 1.53845 D4 -1.77594 0.00096 0.10239 0.12759 0.23003 -1.54591 D5 -0.66509 -0.00013 0.09279 0.11934 0.21207 -0.45301 D6 2.52782 -0.00034 0.10307 0.11492 0.21799 2.74581 D7 -2.86726 -0.00026 0.04589 -0.00840 0.03743 -2.82983 D8 1.31202 -0.00122 0.04169 -0.02061 0.02108 1.33310 D9 -0.79957 -0.00036 0.03492 -0.02183 0.01311 -0.78646 D10 -0.74622 -0.00012 0.04047 -0.01434 0.02610 -0.72011 D11 -2.85012 -0.00108 0.03628 -0.02655 0.00976 -2.84037 D12 1.32147 -0.00022 0.02951 -0.02777 0.00179 1.32326 D13 1.29401 0.00056 0.04225 -0.00684 0.03535 1.32936 D14 -0.80989 -0.00040 0.03805 -0.01906 0.01900 -0.79089 D15 -2.92148 0.00046 0.03128 -0.02027 0.01104 -2.91045 D16 -2.75578 0.00078 0.11908 0.15571 0.27485 -2.48093 D17 -0.64264 -0.00027 0.12582 0.16154 0.28736 -0.35528 D18 1.41566 0.00101 0.12748 0.17232 0.29974 1.71540 D19 0.41161 0.00135 0.13537 0.18199 0.31742 0.72903 D20 2.52475 0.00030 0.14210 0.18782 0.32993 2.85468 D21 -1.70013 0.00158 0.14377 0.19861 0.34231 -1.35782 D22 3.11730 -0.00064 -0.01722 -0.02917 -0.04637 3.07093 D23 0.00197 -0.00008 -0.00071 -0.00253 -0.00325 -0.00129 D24 3.11326 0.00012 -0.00557 0.00023 -0.00526 3.10800 D25 0.02230 -0.00010 0.00475 -0.00452 0.00014 0.02244 D26 2.96997 -0.00007 -0.07351 -0.11467 -0.18815 2.78182 D27 0.79146 -0.00034 -0.07309 -0.11339 -0.18656 0.60490 D28 -1.20806 -0.00141 -0.06945 -0.12145 -0.19085 -1.39891 Item Value Threshold Converged? Maximum Force 0.011063 0.002500 NO RMS Force 0.002687 0.001667 NO Maximum Displacement 0.524041 0.010000 NO RMS Displacement 0.187133 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.571724 0.000000 3 C 1.520137 3.935752 0.000000 4 C 1.530428 1.536391 2.595456 0.000000 5 O 3.619895 1.207838 4.953003 2.406780 0.000000 6 O 2.412537 4.963269 1.204380 3.675498 5.955671 7 O 2.885628 1.370878 4.240126 2.444592 2.271999 8 O 2.426094 4.246002 1.382269 2.862365 5.222138 9 O 2.398016 2.394618 3.149514 1.412129 2.678568 10 H 1.095303 2.693668 2.106279 2.165341 3.866064 11 H 1.093959 2.948663 2.117139 2.158343 3.811944 12 H 2.161609 2.109354 2.750565 1.102148 2.925879 13 H 3.827760 1.918972 5.212809 3.280564 2.346151 14 H 3.258336 5.218721 1.920277 3.810316 6.181720 15 H 3.205155 2.339413 4.071837 1.926316 2.178195 6 7 8 9 10 6 O 0.000000 7 O 5.211472 0.000000 8 O 2.267967 4.581995 0.000000 9 O 4.025504 3.614538 3.462754 0.000000 10 H 2.879348 2.447254 2.877244 3.326608 0.000000 11 H 2.559850 3.343317 3.295183 2.543565 1.760658 12 H 3.942545 2.797171 2.460676 2.078478 2.601454 13 H 6.167034 0.978125 5.539970 4.302865 3.378908 14 H 2.326360 5.531542 0.976763 4.266904 3.679729 15 H 4.991649 3.695351 4.251960 0.974621 4.001915 11 12 13 14 15 11 H 0.000000 12 H 3.056655 0.000000 13 H 4.173836 3.615429 0.000000 14 H 4.006732 3.404048 6.493027 0.000000 15 H 3.350129 2.433232 4.204817 5.078198 0.000000 Framework group C1[X(C4H6O5)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597653 -0.427557 -0.536536 2 6 0 -1.894784 -0.192519 0.051921 3 6 0 2.037674 -0.194283 -0.109056 4 6 0 -0.475220 0.375498 0.202554 5 8 0 -2.863231 0.520536 -0.060046 6 8 0 2.985617 -0.280574 -0.846952 7 8 0 -1.969210 -1.558471 0.141033 8 8 0 2.172933 0.061357 1.242618 9 8 0 -0.469994 1.703873 -0.276507 10 1 0 0.413564 -1.500302 -0.413997 11 1 0 0.542378 -0.212546 -1.607733 12 1 0 -0.270753 0.346867 1.285192 13 1 0 -2.910861 -1.819732 0.099019 14 1 0 3.125384 0.167028 1.431659 15 1 0 -1.340578 2.078076 -0.048601 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2763861 0.8656526 0.7880014 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 459.6410990562 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -532.164427815 A.U. after 15 cycles Convg = 0.7614D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.018397099 RMS 0.003932739 Step number 8 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.20D+00 RLast= 9.88D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00152 0.00390 0.01355 0.01436 0.02199 Eigenvalues --- 0.03716 0.03969 0.03989 0.04009 0.04964 Eigenvalues --- 0.05345 0.05751 0.08405 0.10285 0.13486 Eigenvalues --- 0.16014 0.16034 0.17679 0.18504 0.20186 Eigenvalues --- 0.22888 0.23969 0.25108 0.25939 0.27379 Eigenvalues --- 0.32005 0.34343 0.34371 0.34420 0.37744 Eigenvalues --- 0.40373 0.41444 0.51350 0.74765 0.76855 Eigenvalues --- 0.92434 0.94213 0.98190 1.027651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.07188 -0.07188 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.06217623 RMS(Int)= 0.00307239 Iteration 2 RMS(Cart)= 0.00346548 RMS(Int)= 0.00003836 Iteration 3 RMS(Cart)= 0.00001191 RMS(Int)= 0.00003763 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003763 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87264 -0.00397 -0.00020 -0.00539 -0.00559 2.86705 R2 2.89209 -0.00205 0.00026 0.00328 0.00354 2.89563 R3 2.06982 0.00076 0.00011 0.00231 0.00242 2.07224 R4 2.06728 -0.00065 -0.00009 -0.00145 -0.00154 2.06574 R5 2.90336 -0.00347 -0.00011 -0.00945 -0.00957 2.89379 R6 2.28248 0.00417 -0.00019 0.00322 0.00303 2.28552 R7 2.59058 -0.01758 0.00122 -0.00994 -0.00872 2.58187 R8 2.27595 0.00400 -0.00033 0.00232 0.00199 2.27794 R9 2.61211 -0.01840 0.00174 -0.00812 -0.00638 2.60573 R10 2.66854 -0.00181 -0.00076 -0.00545 -0.00621 2.66233 R11 2.08276 0.00061 0.00026 0.00179 0.00205 2.08481 R12 1.84839 -0.00268 -0.00017 -0.00328 -0.00344 1.84494 R13 1.84582 -0.00229 -0.00016 -0.00258 -0.00274 1.84308 R14 1.84177 -0.00095 0.00017 -0.00019 -0.00002 1.84174 A1 2.03505 -0.00494 -0.00016 -0.01289 -0.01310 2.02195 A2 1.85256 0.00276 -0.00009 0.00716 0.00698 1.85954 A3 1.86823 0.00093 0.00006 0.00140 0.00143 1.86965 A4 1.91991 0.00009 -0.00071 -0.00657 -0.00729 1.91262 A5 1.91169 0.00151 0.00024 0.00194 0.00218 1.91387 A6 1.86874 0.00000 0.00077 0.01127 0.01203 1.88077 A7 2.13136 0.00347 0.00055 0.01487 0.01536 2.14671 A8 1.99563 -0.00412 -0.00088 -0.01653 -0.01748 1.97815 A9 2.15404 0.00066 0.00020 0.00296 0.00309 2.15713 A10 2.16797 0.00321 0.00069 0.00916 0.00985 2.17783 A11 1.97802 -0.00593 -0.00058 -0.01024 -0.01083 1.96719 A12 2.13572 0.00273 -0.00013 0.00083 0.00069 2.13641 A13 1.98928 -0.00023 -0.00095 -0.01299 -0.01399 1.97529 A14 1.90411 -0.00177 0.00058 0.00063 0.00127 1.90538 A15 1.90784 -0.00029 -0.00073 -0.00716 -0.00794 1.89990 A16 1.89435 0.00169 0.00108 0.00859 0.00966 1.90402 A17 1.83187 0.00026 -0.00049 0.00148 0.00082 1.83268 A18 1.93584 0.00047 0.00054 0.01008 0.01060 1.94645 A19 1.89190 -0.00697 0.00041 -0.01346 -0.01305 1.87886 A20 1.88040 -0.00749 0.00052 -0.01419 -0.01367 1.86673 A21 1.85307 0.00086 -0.00004 0.00789 0.00785 1.86091 D1 -2.59968 0.00010 0.01500 0.07784 0.09282 -2.50686 D2 0.59914 -0.00016 0.01542 0.08270 0.09811 0.69725 D3 1.53845 0.00113 0.01611 0.08942 0.10556 1.64400 D4 -1.54591 0.00087 0.01653 0.09428 0.11085 -1.43507 D5 -0.45301 -0.00058 0.01524 0.07261 0.08783 -0.36518 D6 2.74581 -0.00084 0.01567 0.07746 0.09312 2.83894 D7 -2.82983 -0.00064 0.00269 -0.05481 -0.05217 -2.88200 D8 1.33310 -0.00136 0.00152 -0.05752 -0.05604 1.27706 D9 -0.78646 -0.00066 0.00094 -0.06586 -0.06490 -0.85136 D10 -0.72011 -0.00047 0.00188 -0.05987 -0.05799 -0.77810 D11 -2.84037 -0.00120 0.00070 -0.06258 -0.06186 -2.90223 D12 1.32326 -0.00049 0.00013 -0.07092 -0.07072 1.25254 D13 1.32936 0.00048 0.00254 -0.04888 -0.04637 1.28299 D14 -0.79089 -0.00024 0.00137 -0.05159 -0.05024 -0.84113 D15 -2.91045 0.00046 0.00079 -0.05993 -0.05911 -2.96956 D16 -2.48093 0.00054 0.01975 0.10257 0.12237 -2.35857 D17 -0.35528 -0.00065 0.02065 0.10096 0.12160 -0.23368 D18 1.71540 0.00086 0.02154 0.11766 0.13922 1.85463 D19 0.72903 0.00034 0.02281 0.08198 0.10480 0.83382 D20 2.85468 -0.00084 0.02371 0.08037 0.10403 2.95871 D21 -1.35782 0.00066 0.02460 0.09706 0.12165 -1.23617 D22 3.07093 0.00014 -0.00333 0.00569 0.00231 3.07324 D23 -0.00129 -0.00019 -0.00023 -0.01573 -0.01592 -0.01721 D24 3.10800 0.00023 -0.00038 -0.00132 -0.00168 3.10632 D25 0.02244 -0.00004 0.00001 0.00312 0.00311 0.02555 D26 2.78182 -0.00047 -0.01352 -0.11625 -0.12978 2.65204 D27 0.60490 -0.00014 -0.01341 -0.10616 -0.11954 0.48536 D28 -1.39891 -0.00169 -0.01372 -0.11840 -0.13215 -1.53106 Item Value Threshold Converged? Maximum Force 0.018397 0.002500 NO RMS Force 0.003933 0.001667 NO Maximum Displacement 0.203285 0.010000 NO RMS Displacement 0.062481 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.557313 0.000000 3 C 1.517178 3.921944 0.000000 4 C 1.532301 1.531329 2.583990 0.000000 5 O 3.583266 1.209444 4.924616 2.413503 0.000000 6 O 2.416891 4.942386 1.205432 3.651587 5.892658 7 O 2.888253 1.366264 4.240064 2.422691 2.271130 8 O 2.412184 4.244170 1.378893 2.866334 5.252224 9 O 2.398030 2.396064 3.104762 1.408842 2.683411 10 H 1.096581 2.690745 2.109925 2.162622 3.844429 11 H 1.093142 2.912426 2.115043 2.160974 3.722597 12 H 2.158187 2.106391 2.753157 1.103234 2.983046 13 H 3.815337 1.904926 5.204772 3.255878 2.332821 14 H 3.239937 5.210964 1.907092 3.801966 6.200156 15 H 3.186268 2.316285 4.043012 1.928801 2.158409 6 7 8 9 10 6 O 0.000000 7 O 5.243079 0.000000 8 O 2.266282 4.532008 0.000000 9 O 3.941237 3.612341 3.459055 0.000000 10 H 2.927964 2.461943 2.817660 3.330297 0.000000 11 H 2.554080 3.349667 3.296929 2.566368 1.768826 12 H 3.938435 2.718920 2.476182 2.083850 2.563953 13 H 6.185278 0.976302 5.496316 4.295749 3.380212 14 H 2.311053 5.488813 0.975315 4.235513 3.630795 15 H 4.908966 3.666346 4.302169 0.974608 3.987791 11 12 13 14 15 11 H 0.000000 12 H 3.059354 0.000000 13 H 4.152098 3.552028 0.000000 14 H 3.999807 3.413077 6.455842 0.000000 15 H 3.311184 2.495476 4.165553 5.105126 0.000000 Framework group C1[X(C4H6O5)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.584280 -0.396627 -0.566578 2 6 0 -1.893155 -0.180832 0.029742 3 6 0 2.025007 -0.181552 -0.142460 4 6 0 -0.472918 0.343750 0.259328 5 8 0 -2.845493 0.546464 -0.134108 6 8 0 2.960660 -0.107157 -0.898824 7 8 0 -1.983809 -1.542670 0.091833 8 8 0 2.178381 -0.155136 1.227622 9 8 0 -0.431316 1.715561 -0.058859 10 1 0 0.401371 -1.476594 -0.514559 11 1 0 0.509017 -0.095798 -1.614814 12 1 0 -0.274133 0.170518 1.330589 13 1 0 -2.925848 -1.781230 -0.002072 14 1 0 3.131226 -0.046428 1.405126 15 1 0 -1.328307 2.064601 0.094236 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2951447 0.8707608 0.7950400 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 460.6892753434 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -532.165776690 A.U. after 13 cycles Convg = 0.7095D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.015286554 RMS 0.002939612 Step number 9 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.61D+00 RLast= 4.75D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00143 0.00338 0.01245 0.01433 0.02291 Eigenvalues --- 0.03657 0.03984 0.03988 0.04084 0.05087 Eigenvalues --- 0.05323 0.05885 0.08132 0.10060 0.13402 Eigenvalues --- 0.15980 0.16090 0.17271 0.18346 0.20138 Eigenvalues --- 0.21697 0.24372 0.25166 0.26543 0.27790 Eigenvalues --- 0.31708 0.34344 0.34362 0.34453 0.35512 Eigenvalues --- 0.39235 0.41151 0.51340 0.54588 0.76849 Eigenvalues --- 0.79373 0.92510 0.94251 1.029311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.65062 -2.19733 0.54671 Cosine: 0.977 > 0.840 Length: 0.960 GDIIS step was calculated using 3 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.12573359 RMS(Int)= 0.00759279 Iteration 2 RMS(Cart)= 0.00998574 RMS(Int)= 0.00016311 Iteration 3 RMS(Cart)= 0.00012180 RMS(Int)= 0.00011633 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00011633 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86705 -0.00226 -0.00770 0.00063 -0.00707 2.85998 R2 2.89563 -0.00110 0.00386 0.00417 0.00803 2.90366 R3 2.07224 -0.00007 0.00317 -0.00273 0.00044 2.07268 R4 2.06574 -0.00035 -0.00186 -0.00011 -0.00197 2.06377 R5 2.89379 -0.00190 -0.01494 -0.00331 -0.01825 2.87554 R6 2.28552 0.00192 0.00645 0.00042 0.00687 2.29238 R7 2.58187 -0.01373 -0.02367 -0.01236 -0.03603 2.54584 R8 2.27794 0.00243 0.00580 0.00139 0.00718 2.28512 R9 2.60573 -0.01529 -0.02379 -0.01419 -0.03797 2.56776 R10 2.66233 -0.00104 -0.00446 -0.00215 -0.00661 2.65571 R11 2.08481 0.00003 0.00140 -0.00044 0.00096 2.08577 R12 1.84494 -0.00066 -0.00441 0.00117 -0.00324 1.84171 R13 1.84308 -0.00056 -0.00331 0.00119 -0.00212 1.84096 R14 1.84174 -0.00076 -0.00131 -0.00053 -0.00184 1.83990 A1 2.02195 -0.00449 -0.02039 -0.01738 -0.03793 1.98403 A2 1.85954 0.00214 0.01219 0.00566 0.01748 1.87701 A3 1.86965 0.00104 0.00193 0.00591 0.00759 1.87725 A4 1.91262 0.00051 -0.00662 -0.00033 -0.00688 1.90575 A5 1.91387 0.00124 0.00179 0.00303 0.00476 1.91863 A6 1.88077 -0.00022 0.01398 0.00458 0.01838 1.89915 A7 2.14671 0.00093 0.02118 -0.00875 0.01234 2.15906 A8 1.97815 -0.00067 -0.02216 0.01103 -0.01122 1.96693 A9 2.15713 -0.00028 0.00360 -0.00553 -0.00203 2.15510 A10 2.17783 0.00194 0.01099 0.00087 0.01177 2.18959 A11 1.96719 -0.00383 -0.01345 0.00039 -0.01315 1.95405 A12 2.13641 0.00192 0.00215 0.00040 0.00247 2.13888 A13 1.97529 -0.00003 -0.01584 -0.00401 -0.01974 1.95555 A14 1.90538 -0.00095 -0.00229 0.00108 -0.00126 1.90412 A15 1.89990 -0.00024 -0.00759 -0.00171 -0.00908 1.89081 A16 1.90402 0.00080 0.00772 -0.00204 0.00547 1.90948 A17 1.83268 0.00068 0.00511 0.01929 0.02438 1.85706 A18 1.94645 -0.00020 0.01341 -0.01262 0.00058 1.94703 A19 1.87886 -0.00393 -0.02466 0.00426 -0.02040 1.85846 A20 1.86673 -0.00463 -0.02655 0.00020 -0.02635 1.84039 A21 1.86091 -0.00001 0.01329 -0.00505 0.00824 1.86916 D1 -2.50686 0.00033 0.03913 0.07121 0.11024 -2.39662 D2 0.69725 -0.00028 0.04463 0.04171 0.08620 0.78345 D3 1.64400 0.00098 0.05171 0.07873 0.13067 1.77467 D4 -1.43507 0.00037 0.05721 0.04923 0.10663 -1.32844 D5 -0.36518 -0.00029 0.02904 0.06796 0.09692 -0.26826 D6 2.83894 -0.00089 0.03453 0.03846 0.07288 2.91182 D7 -2.88200 -0.00086 -0.10658 -0.09894 -0.20556 -3.08756 D8 1.27706 -0.00118 -0.10403 -0.09440 -0.19855 1.07851 D9 -0.85136 -0.00019 -0.11430 -0.07852 -0.19288 -1.04425 D10 -0.77810 -0.00079 -0.10999 -0.10391 -0.21374 -0.99185 D11 -2.90223 -0.00110 -0.10744 -0.09937 -0.20673 -3.10895 D12 1.25254 -0.00012 -0.11772 -0.08349 -0.20106 1.05147 D13 1.28299 -0.00001 -0.09587 -0.09673 -0.19262 1.09037 D14 -0.84113 -0.00033 -0.09332 -0.09219 -0.18561 -1.02674 D15 -2.96956 0.00065 -0.10360 -0.07631 -0.17994 3.13369 D16 -2.35857 0.00001 0.05172 0.01857 0.07022 -2.28834 D17 -0.23368 -0.00066 0.04362 0.01579 0.05935 -0.17433 D18 1.85463 -0.00011 0.06593 0.01058 0.07675 1.93137 D19 0.83382 0.00042 -0.00055 0.08768 0.08699 0.92081 D20 2.95871 -0.00025 -0.00866 0.08490 0.07612 3.03483 D21 -1.23617 0.00030 0.01366 0.07969 0.09351 -1.14266 D22 3.07324 0.00003 0.02916 -0.02656 0.00250 3.07574 D23 -0.01721 0.00040 -0.02450 0.04313 0.01873 0.00153 D24 3.10632 0.00046 0.00010 0.02030 0.02034 3.12665 D25 0.02555 -0.00014 0.00506 -0.00842 -0.00330 0.02225 D26 2.65204 -0.00035 -0.11135 -0.09987 -0.21129 2.44075 D27 0.48536 -0.00022 -0.09532 -0.09425 -0.18951 0.29585 D28 -1.53106 -0.00141 -0.11379 -0.10929 -0.22307 -1.75413 Item Value Threshold Converged? Maximum Force 0.015287 0.002500 NO RMS Force 0.002940 0.001667 NO Maximum Displacement 0.337012 0.010000 NO RMS Displacement 0.130384 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.536063 0.000000 3 C 1.513438 3.897195 0.000000 4 C 1.536550 1.521672 2.553265 0.000000 5 O 3.552234 1.213078 4.856038 2.415716 0.000000 6 O 2.424018 4.883477 1.209234 3.606666 5.760741 7 O 2.878482 1.347199 4.289397 2.390067 2.255987 8 O 2.382183 4.262724 1.358799 2.831545 5.243832 9 O 2.397709 2.389872 2.954004 1.405343 2.688036 10 H 1.096816 2.748761 2.119976 2.161478 3.906621 11 H 1.092102 2.802683 2.116702 2.167410 3.598267 12 H 2.155521 2.117129 2.786915 1.103744 3.029194 13 H 3.789289 1.873439 5.235542 3.217163 2.294161 14 H 3.202874 5.209630 1.870963 3.747490 6.155340 15 H 3.139215 2.279921 3.896048 1.930644 2.119023 6 7 8 9 10 6 O 0.000000 7 O 5.289999 0.000000 8 O 2.253136 4.619113 0.000000 9 O 3.752261 3.587474 3.272270 0.000000 10 H 2.993432 2.542781 2.753545 3.337865 0.000000 11 H 2.559320 3.226740 3.279467 2.648876 1.779961 12 H 3.968800 2.666543 2.521997 2.081602 2.475967 13 H 6.203242 0.974588 5.584292 4.260522 3.462286 14 H 2.270377 5.584080 0.974192 3.992246 3.582257 15 H 4.681416 3.612833 4.198417 0.973633 3.979543 11 12 13 14 15 11 H 0.000000 12 H 3.064760 0.000000 13 H 3.992248 3.510629 0.000000 14 H 3.969751 3.455366 6.551663 0.000000 15 H 3.255436 2.581843 4.092078 4.939882 0.000000 Framework group C1[X(C4H6O5)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.556481 -0.544072 -0.485043 2 6 0 -1.895498 -0.130796 0.013567 3 6 0 1.997036 -0.216157 -0.156765 4 6 0 -0.462240 0.280581 0.316918 5 8 0 -2.779070 0.655760 -0.255113 6 8 0 2.889090 -0.090201 -0.963376 7 8 0 -2.097577 -1.455047 0.156642 8 8 0 2.203725 -0.120116 1.182784 9 8 0 -0.292955 1.642151 0.012847 10 1 0 0.403642 -1.609557 -0.274363 11 1 0 0.414992 -0.372656 -1.554288 12 1 0 -0.301564 0.081827 1.390664 13 1 0 -3.047589 -1.608068 0.002098 14 1 0 3.152197 0.077117 1.285489 15 1 0 -1.182060 2.033633 -0.051935 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4123727 0.8804251 0.8099122 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 463.9186662828 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -532.167378033 A.U. after 13 cycles Convg = 0.6234D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003117837 RMS 0.000930377 Step number 10 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D+00 RLast= 7.68D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00127 0.00332 0.01217 0.01432 0.02443 Eigenvalues --- 0.03676 0.03968 0.03988 0.04314 0.05282 Eigenvalues --- 0.05418 0.05843 0.08146 0.09769 0.13166 Eigenvalues --- 0.16041 0.16180 0.17513 0.18279 0.19914 Eigenvalues --- 0.21283 0.24368 0.25286 0.25945 0.27705 Eigenvalues --- 0.31736 0.34327 0.34368 0.34429 0.37637 Eigenvalues --- 0.39590 0.41464 0.51360 0.57978 0.76846 Eigenvalues --- 0.78323 0.92555 0.94267 1.028821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.423 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.85164 0.71778 -0.60256 0.03315 Cosine: 0.896 > 0.710 Length: 0.939 GDIIS step was calculated using 4 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.04737720 RMS(Int)= 0.00176343 Iteration 2 RMS(Cart)= 0.00191951 RMS(Int)= 0.00010175 Iteration 3 RMS(Cart)= 0.00000397 RMS(Int)= 0.00010171 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010171 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85998 0.00094 -0.00204 0.00183 -0.00021 2.85977 R2 2.90366 0.00023 0.00070 0.00285 0.00356 2.90722 R3 2.07268 -0.00024 0.00126 -0.00142 -0.00016 2.07252 R4 2.06377 0.00009 -0.00055 0.00000 -0.00054 2.06323 R5 2.87554 0.00162 -0.00269 0.00169 -0.00100 2.87454 R6 2.29238 -0.00043 0.00080 -0.00017 0.00063 2.29301 R7 2.54584 0.00084 -0.00018 -0.00446 -0.00464 2.54120 R8 2.28512 -0.00124 0.00022 -0.00056 -0.00035 2.28478 R9 2.56776 -0.00075 0.00120 -0.00642 -0.00522 2.56254 R10 2.65571 0.00113 -0.00220 0.00107 -0.00114 2.65458 R11 2.08577 -0.00097 0.00090 -0.00257 -0.00166 2.08411 R12 1.84171 0.00181 -0.00140 0.00189 0.00049 1.84219 R13 1.84096 0.00156 -0.00117 0.00163 0.00046 1.84142 R14 1.83990 0.00074 0.00018 0.00096 0.00115 1.84105 A1 1.98403 -0.00161 -0.00176 -0.01284 -0.01468 1.96935 A2 1.87701 0.00072 0.00142 0.00702 0.00825 1.88526 A3 1.87725 0.00007 -0.00034 -0.00118 -0.00160 1.87565 A4 1.90575 0.00054 -0.00280 0.00333 0.00055 1.90629 A5 1.91863 0.00082 0.00043 0.00458 0.00495 1.92358 A6 1.89915 -0.00054 0.00377 -0.00059 0.00312 1.90227 A7 2.15906 -0.00312 0.00666 -0.01121 -0.00494 2.15411 A8 1.96693 0.00309 -0.00788 0.01389 0.00561 1.97254 A9 2.15510 0.00012 0.00197 -0.00025 0.00133 2.15643 A10 2.18959 -0.00083 0.00354 -0.00183 0.00173 2.19133 A11 1.95405 0.00024 -0.00395 -0.00049 -0.00442 1.94963 A12 2.13888 0.00058 0.00009 0.00223 0.00233 2.14121 A13 1.95555 0.00033 -0.00460 0.00208 -0.00254 1.95301 A14 1.90412 0.00029 0.00064 0.00423 0.00493 1.90905 A15 1.89081 0.00037 -0.00284 0.00203 -0.00079 1.89003 A16 1.90948 0.00009 0.00419 0.00208 0.00621 1.91569 A17 1.85706 -0.00032 -0.00292 0.00354 0.00042 1.85748 A18 1.94703 -0.00078 0.00570 -0.01434 -0.00870 1.93832 A19 1.85846 0.00131 -0.00459 0.00680 0.00221 1.86067 A20 1.84039 0.00165 -0.00411 0.00654 0.00243 1.84282 A21 1.86916 -0.00136 0.00326 -0.00868 -0.00542 1.86374 D1 -2.39662 0.00007 0.02958 0.03726 0.06677 -2.32985 D2 0.78345 0.00032 0.03596 0.03999 0.07587 0.85933 D3 1.77467 -0.00010 0.03329 0.03625 0.06963 1.84431 D4 -1.32844 0.00015 0.03967 0.03898 0.07874 -1.24970 D5 -0.26826 0.00012 0.02860 0.03393 0.06252 -0.20573 D6 2.91182 0.00037 0.03499 0.03665 0.07163 2.98345 D7 -3.08756 -0.00008 -0.00045 -0.04773 -0.04827 -3.13583 D8 1.07851 -0.00060 -0.00315 -0.05460 -0.05783 1.02069 D9 -1.04425 -0.00005 -0.00878 -0.04093 -0.04971 -1.09395 D10 -0.99185 0.00017 -0.00217 -0.04486 -0.04699 -1.03884 D11 -3.10895 -0.00035 -0.00488 -0.05172 -0.05655 3.11768 D12 1.05147 0.00020 -0.01050 -0.03805 -0.04843 1.00304 D13 1.09037 0.00033 0.00100 -0.04079 -0.03983 1.05054 D14 -1.02674 -0.00019 -0.00170 -0.04765 -0.04939 -1.07613 D15 3.13369 0.00036 -0.00733 -0.03398 -0.04127 3.09242 D16 -2.28834 0.00081 0.05015 0.05214 0.10227 -2.18607 D17 -0.17433 0.00145 0.05091 0.06026 0.11110 -0.06322 D18 1.93137 0.00038 0.05795 0.04634 0.10436 2.03573 D19 0.92081 -0.00068 0.03625 0.01307 0.04932 0.97013 D20 3.03483 -0.00004 0.03701 0.02120 0.05815 3.09298 D21 -1.14266 -0.00111 0.04405 0.00728 0.05141 -1.09125 D22 3.07574 0.00091 0.00248 0.02710 0.02961 3.10535 D23 0.00153 -0.00043 -0.01174 -0.01137 -0.02314 -0.02161 D24 3.12665 0.00005 -0.00380 0.00511 0.00130 3.12795 D25 0.02225 0.00033 0.00226 0.00784 0.01011 0.03236 D26 2.44075 -0.00007 -0.03631 -0.05745 -0.09375 2.34699 D27 0.29585 -0.00072 -0.03377 -0.06407 -0.09782 0.19803 D28 -1.75413 0.00009 -0.03583 -0.06110 -0.09696 -1.85109 Item Value Threshold Converged? Maximum Force 0.003118 0.002500 NO RMS Force 0.000930 0.001667 YES Maximum Displacement 0.150580 0.010000 NO RMS Displacement 0.047613 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.535012 0.000000 3 C 1.513326 3.889314 0.000000 4 C 1.538433 1.521142 2.542433 0.000000 5 O 3.516773 1.213408 4.809668 2.412365 0.000000 6 O 2.424822 4.857160 1.209051 3.579493 5.670481 7 O 2.905294 1.344744 4.322205 2.392055 2.254884 8 O 2.376318 4.277900 1.356037 2.843723 5.255867 9 O 2.402988 2.394175 2.913188 1.404742 2.683305 10 H 1.096732 2.768956 2.125957 2.163471 3.903081 11 H 1.091815 2.787368 2.115203 2.172451 3.525341 12 H 2.155932 2.116353 2.794842 1.102864 3.059765 13 H 3.801575 1.872982 5.256252 3.219806 2.295462 14 H 3.199795 5.216614 1.870405 3.749022 6.150712 15 H 3.114127 2.267741 3.841314 1.926874 2.098500 6 7 8 9 10 6 O 0.000000 7 O 5.326357 0.000000 8 O 2.251948 4.644337 0.000000 9 O 3.677709 3.592797 3.264545 0.000000 10 H 3.023323 2.597177 2.717952 3.341951 0.000000 11 H 2.553192 3.239572 3.278880 2.681360 1.781645 12 H 3.967149 2.647042 2.552869 2.074347 2.458773 13 H 6.219833 0.974846 5.611926 4.265050 3.506308 14 H 2.272311 5.612780 0.974436 3.960876 3.560811 15 H 4.574870 3.599282 4.209093 0.974240 3.967133 11 12 13 14 15 11 H 0.000000 12 H 3.066775 0.000000 13 H 3.979275 3.506907 0.000000 14 H 3.970946 3.478034 6.580923 0.000000 15 H 3.225062 2.607020 4.076514 4.925790 0.000000 Framework group C1[X(C4H6O5)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.546428 -0.543956 -0.505070 2 6 0 -1.897076 -0.116076 0.016940 3 6 0 1.986078 -0.207795 -0.181715 4 6 0 -0.457981 0.243816 0.353624 5 8 0 -2.735068 0.703485 -0.296825 6 8 0 2.851974 0.028074 -0.991896 7 8 0 -2.147747 -1.433178 0.120583 8 8 0 2.225041 -0.256598 1.152209 9 8 0 -0.255555 1.620681 0.162401 10 1 0 0.402445 -1.617845 -0.335209 11 1 0 0.389130 -0.327418 -1.563572 12 1 0 -0.305275 -0.036305 1.409333 13 1 0 -3.094010 -1.553400 -0.080558 14 1 0 3.169422 -0.040564 1.257085 15 1 0 -1.135570 2.019877 0.038465 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4098088 0.8835074 0.8151587 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 464.3909571143 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -532.167629244 A.U. after 13 cycles Convg = 0.4140D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001795246 RMS 0.000710358 Step number 11 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.11D-01 RLast= 3.52D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00101 0.00343 0.01147 0.01431 0.03294 Eigenvalues --- 0.03882 0.03985 0.04099 0.04403 0.05416 Eigenvalues --- 0.05619 0.05883 0.08122 0.09620 0.13096 Eigenvalues --- 0.15980 0.16246 0.17554 0.18426 0.19463 Eigenvalues --- 0.21683 0.24094 0.25005 0.25958 0.27458 Eigenvalues --- 0.31705 0.34327 0.34366 0.34429 0.36616 Eigenvalues --- 0.39583 0.41261 0.51307 0.57895 0.76828 Eigenvalues --- 0.77592 0.92439 0.94225 1.029931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.30136 0.03887 -0.95028 0.91145 -0.58840 DIIS coeff's: 0.61791 -0.12537 -0.20260 0.02001 -0.00442 DIIS coeff's: -0.01852 Cosine: 0.787 > 0.500 Length: 1.450 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.03506081 RMS(Int)= 0.00158862 Iteration 2 RMS(Cart)= 0.00162852 RMS(Int)= 0.00006376 Iteration 3 RMS(Cart)= 0.00000466 RMS(Int)= 0.00006369 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006369 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85977 0.00131 0.00294 -0.00019 0.00274 2.86251 R2 2.90722 0.00030 0.00246 0.00085 0.00332 2.91053 R3 2.07252 -0.00025 -0.00093 0.00052 -0.00041 2.07211 R4 2.06323 0.00028 0.00007 0.00023 0.00030 2.06353 R5 2.87454 0.00113 0.00060 0.00106 0.00167 2.87621 R6 2.29301 0.00003 0.00018 0.00065 0.00083 2.29384 R7 2.54120 0.00180 -0.00212 -0.00025 -0.00237 2.53883 R8 2.28478 -0.00089 0.00006 -0.00120 -0.00114 2.28363 R9 2.56254 0.00130 -0.00282 -0.00037 -0.00319 2.55935 R10 2.65458 0.00142 -0.00075 0.00357 0.00282 2.65740 R11 2.08411 -0.00065 -0.00044 -0.00281 -0.00325 2.08087 R12 1.84219 0.00149 0.00362 -0.00166 0.00196 1.84415 R13 1.84142 0.00133 0.00370 -0.00193 0.00177 1.84318 R14 1.84105 0.00057 0.00015 0.00176 0.00191 1.84295 A1 1.96935 -0.00049 -0.00921 -0.00480 -0.01397 1.95538 A2 1.88526 0.00007 0.00262 0.00549 0.00818 1.89344 A3 1.87565 0.00012 0.00271 -0.00509 -0.00234 1.87331 A4 1.90629 0.00040 0.00060 0.00336 0.00394 1.91023 A5 1.92358 0.00020 0.00210 0.00274 0.00483 1.92841 A6 1.90227 -0.00032 0.00137 -0.00174 -0.00040 1.90187 A7 2.15411 -0.00179 -0.00428 -0.00465 -0.00870 2.14541 A8 1.97254 0.00131 0.00427 0.00118 0.00568 1.97822 A9 2.15643 0.00047 -0.00075 0.00350 0.00299 2.15942 A10 2.19133 -0.00086 0.00102 -0.00152 -0.00058 2.19075 A11 1.94963 0.00067 -0.00002 -0.00240 -0.00251 1.94712 A12 2.14121 0.00021 -0.00030 0.00396 0.00357 2.14479 A13 1.95301 -0.00058 -0.00334 -0.00311 -0.00646 1.94654 A14 1.90905 0.00104 0.00265 0.00516 0.00780 1.91685 A15 1.89003 0.00003 0.00025 0.00155 0.00171 1.89174 A16 1.91569 -0.00064 0.00037 -0.00190 -0.00144 1.91425 A17 1.85748 0.00057 0.00595 0.00085 0.00683 1.86431 A18 1.93832 -0.00045 -0.00603 -0.00275 -0.00874 1.92958 A19 1.86067 0.00097 0.00333 -0.00024 0.00309 1.86376 A20 1.84282 0.00157 0.00301 0.00453 0.00754 1.85036 A21 1.86374 -0.00011 -0.00195 -0.00067 -0.00262 1.86112 D1 -2.32985 0.00037 0.04718 0.01545 0.06264 -2.26721 D2 0.85933 -0.00010 0.03507 0.01429 0.04938 0.90870 D3 1.84431 0.00012 0.05050 0.01049 0.06098 1.90528 D4 -1.24970 -0.00035 0.03840 0.00934 0.04771 -1.20199 D5 -0.20573 0.00039 0.04603 0.01236 0.05840 -0.14733 D6 2.98345 -0.00007 0.03393 0.01120 0.04514 3.02858 D7 -3.13583 -0.00026 -0.02342 -0.00399 -0.02742 3.11993 D8 1.02069 0.00022 -0.02363 -0.00309 -0.02668 0.99401 D9 -1.09395 0.00013 -0.01797 -0.00378 -0.02175 -1.11571 D10 -1.03884 -0.00021 -0.02557 0.00216 -0.02346 -1.06230 D11 3.11768 0.00027 -0.02578 0.00306 -0.02272 3.09496 D12 1.00304 0.00018 -0.02012 0.00237 -0.01779 0.98525 D13 1.05054 -0.00023 -0.02229 0.00380 -0.01849 1.03205 D14 -1.07613 0.00025 -0.02250 0.00470 -0.01775 -1.09387 D15 3.09242 0.00016 -0.01684 0.00400 -0.01282 3.07960 D16 -2.18607 -0.00058 0.03735 0.00459 0.04193 -2.14414 D17 -0.06322 -0.00010 0.03877 0.00774 0.04650 -0.01672 D18 2.03573 -0.00065 0.03543 0.00390 0.03925 2.07498 D19 0.97013 0.00007 0.04145 0.00256 0.04406 1.01419 D20 3.09298 0.00055 0.04287 0.00571 0.04863 -3.14157 D21 -1.09125 -0.00001 0.03953 0.00187 0.04138 -1.04987 D22 3.10535 0.00002 0.00190 0.01003 0.01202 3.11737 D23 -0.02161 0.00069 0.00630 0.00807 0.01429 -0.00733 D24 3.12795 0.00042 0.00909 0.00784 0.01693 -3.13830 D25 0.03236 0.00001 -0.00270 0.00690 0.00420 0.03656 D26 2.34699 -0.00075 -0.06278 -0.05548 -0.11825 2.22875 D27 0.19803 -0.00030 -0.06058 -0.05375 -0.11437 0.08366 D28 -1.85109 -0.00033 -0.06468 -0.05195 -0.11661 -1.96769 Item Value Threshold Converged? Maximum Force 0.001795 0.002500 YES RMS Force 0.000710 0.001667 YES Maximum Displacement 0.125495 0.010000 NO RMS Displacement 0.035269 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.531643 0.000000 3 C 1.514778 3.881276 0.000000 4 C 1.540187 1.522023 2.533244 0.000000 5 O 3.495774 1.213847 4.778767 2.407956 0.000000 6 O 2.425272 4.830968 1.208447 3.552134 5.604779 7 O 2.927304 1.343489 4.345423 2.396253 2.255943 8 O 2.374178 4.285668 1.354352 2.850202 5.257748 9 O 2.412248 2.394895 2.894881 1.406233 2.672854 10 H 1.096514 2.778227 2.133119 2.167747 3.900563 11 H 1.091971 2.778483 2.114834 2.177616 3.489264 12 H 2.157483 2.121049 2.793728 1.101147 3.072227 13 H 3.814234 1.874715 5.272071 3.225220 2.300504 14 H 3.202840 5.217003 1.874734 3.745065 6.138451 15 H 3.082647 2.255884 3.797071 1.927117 2.070657 6 7 8 9 10 6 O 0.000000 7 O 5.351877 0.000000 8 O 2.252108 4.659516 0.000000 9 O 3.622022 3.596079 3.270838 0.000000 10 H 3.049157 2.635784 2.700747 3.350635 0.000000 11 H 2.547242 3.260992 3.278371 2.703904 1.781341 12 H 3.953549 2.639953 2.566480 2.068200 2.457874 13 H 6.232930 0.975882 5.628468 4.267888 3.536894 14 H 2.281249 5.630947 0.975370 3.944541 3.559099 15 H 4.473895 3.588027 4.225585 0.975250 3.947857 11 12 13 14 15 11 H 0.000000 12 H 3.069802 0.000000 13 H 3.984901 3.510326 0.000000 14 H 3.975537 3.480380 6.599092 0.000000 15 H 3.173290 2.640923 4.062968 4.918899 0.000000 Framework group C1[X(C4H6O5)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.540958 -0.538409 -0.532319 2 6 0 -1.894342 -0.108738 0.009824 3 6 0 1.980164 -0.203941 -0.198603 4 6 0 -0.451995 0.212236 0.374740 5 8 0 -2.702731 0.743463 -0.296257 6 8 0 2.824977 0.134052 -0.993837 7 8 0 -2.182537 -1.419018 0.081041 8 8 0 2.236569 -0.369597 1.120898 9 8 0 -0.235426 1.598097 0.274845 10 1 0 0.398666 -1.619153 -0.413624 11 1 0 0.379293 -0.271926 -1.578862 12 1 0 -0.302077 -0.128833 1.410945 13 1 0 -3.126607 -1.512764 -0.147630 14 1 0 3.174333 -0.131692 1.244785 15 1 0 -1.099138 2.001513 0.069010 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4025759 0.8870969 0.8185286 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 464.6417657397 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -532.167805148 A.U. after 12 cycles Convg = 0.7653D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002292504 RMS 0.000507834 Step number 12 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.81D+00 RLast= 2.75D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00086 0.00342 0.00698 0.01436 0.03308 Eigenvalues --- 0.03838 0.03987 0.04214 0.04475 0.05392 Eigenvalues --- 0.05548 0.05874 0.08099 0.09541 0.13079 Eigenvalues --- 0.15843 0.16228 0.17555 0.17702 0.19564 Eigenvalues --- 0.22226 0.24433 0.25503 0.26522 0.29065 Eigenvalues --- 0.32224 0.34015 0.34356 0.34408 0.34975 Eigenvalues --- 0.39192 0.41181 0.51383 0.56086 0.76804 Eigenvalues --- 0.77840 0.92704 0.94241 1.030751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.53663 -0.32636 0.07680 -0.29390 -0.07937 DIIS coeff's: 0.33041 0.19809 -0.32246 -0.11557 0.09673 DIIS coeff's: -0.10409 0.00309 Cosine: 0.531 > 0.500 Length: 1.917 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.07853374 RMS(Int)= 0.00698644 Iteration 2 RMS(Cart)= 0.00727061 RMS(Int)= 0.00011442 Iteration 3 RMS(Cart)= 0.00008822 RMS(Int)= 0.00006740 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006740 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86251 0.00092 0.00314 -0.00017 0.00296 2.86548 R2 2.91053 0.00048 0.00843 -0.00204 0.00639 2.91693 R3 2.07211 -0.00014 -0.00066 0.00012 -0.00054 2.07157 R4 2.06353 0.00020 -0.00046 0.00054 0.00008 2.06361 R5 2.87621 0.00069 0.00012 0.00139 0.00151 2.87772 R6 2.29384 0.00008 -0.00079 0.00119 0.00040 2.29424 R7 2.53883 0.00166 0.00037 -0.00000 0.00037 2.53919 R8 2.28363 -0.00002 -0.00217 0.00060 -0.00157 2.28206 R9 2.55935 0.00229 0.00151 0.00089 0.00240 2.56176 R10 2.65740 0.00015 -0.00246 -0.00005 -0.00251 2.65489 R11 2.08087 -0.00034 -0.00226 -0.00064 -0.00290 2.07796 R12 1.84415 0.00050 0.00264 -0.00086 0.00178 1.84593 R13 1.84318 0.00032 0.00255 -0.00115 0.00140 1.84458 R14 1.84295 0.00001 0.00140 0.00029 0.00169 1.84465 A1 1.95538 0.00103 -0.01564 0.00219 -0.01349 1.94189 A2 1.89344 -0.00046 0.00593 0.00203 0.00791 1.90135 A3 1.87331 -0.00008 -0.00007 0.00019 0.00012 1.87343 A4 1.91023 -0.00015 0.00008 -0.00120 -0.00115 1.90908 A5 1.92841 -0.00047 0.00518 -0.00260 0.00250 1.93091 A6 1.90187 0.00012 0.00521 -0.00057 0.00460 1.90647 A7 2.14541 0.00026 -0.00163 0.00028 -0.00143 2.14398 A8 1.97822 -0.00012 -0.00000 0.00046 0.00037 1.97860 A9 2.15942 -0.00013 0.00187 -0.00066 0.00112 2.16055 A10 2.19075 -0.00029 0.00488 -0.00056 0.00422 2.19497 A11 1.94712 0.00062 -0.00632 0.00052 -0.00590 1.94122 A12 2.14479 -0.00032 0.00196 0.00006 0.00192 2.14671 A13 1.94654 -0.00054 -0.01267 0.00034 -0.01245 1.93410 A14 1.91685 0.00100 0.01020 0.00324 0.01349 1.93034 A15 1.89174 -0.00011 -0.00068 -0.00184 -0.00266 1.88908 A16 1.91425 -0.00058 0.00147 -0.00066 0.00101 1.91526 A17 1.86431 0.00054 0.00731 0.00549 0.01265 1.87695 A18 1.92958 -0.00034 -0.00578 -0.00670 -0.01243 1.91715 A19 1.86376 0.00049 0.00442 -0.00147 0.00295 1.86671 A20 1.85036 0.00046 0.00372 0.00036 0.00408 1.85444 A21 1.86112 -0.00023 -0.00244 -0.00348 -0.00592 1.85520 D1 -2.26721 0.00012 0.12960 -0.00189 0.12765 -2.13956 D2 0.90870 -0.00003 0.12096 -0.00231 0.11864 1.02734 D3 1.90528 -0.00004 0.13551 -0.00314 0.13235 2.03763 D4 -1.20199 -0.00019 0.12687 -0.00356 0.12334 -1.07865 D5 -0.14733 0.00011 0.12627 -0.00365 0.12264 -0.02470 D6 3.02858 -0.00004 0.11764 -0.00407 0.11362 -3.14098 D7 3.11993 -0.00007 -0.04522 -0.00071 -0.04608 3.07386 D8 0.99401 0.00034 -0.04591 -0.00233 -0.04820 0.94581 D9 -1.11571 0.00021 -0.04454 0.00505 -0.03946 -1.15517 D10 -1.06230 -0.00008 -0.04794 0.00246 -0.04559 -1.10789 D11 3.09496 0.00032 -0.04863 0.00084 -0.04772 3.04724 D12 0.98525 0.00020 -0.04726 0.00821 -0.03898 0.94627 D13 1.03205 -0.00033 -0.03834 -0.00063 -0.03907 0.99298 D14 -1.09387 0.00008 -0.03903 -0.00225 -0.04120 -1.13507 D15 3.07960 -0.00005 -0.03767 0.00513 -0.03246 3.04714 D16 -2.14414 -0.00028 0.12875 0.00596 0.13471 -2.00943 D17 -0.01672 0.00024 0.13430 0.00983 0.14414 0.12742 D18 2.07498 -0.00017 0.13260 0.00465 0.13723 2.21221 D19 1.01419 -0.00030 0.12872 0.00084 0.12958 1.14377 D20 -3.14157 0.00021 0.13428 0.00471 0.13901 -3.00257 D21 -1.04987 -0.00020 0.13257 -0.00047 0.13209 -0.91778 D22 3.11737 0.00022 0.00739 0.00629 0.01370 3.13107 D23 -0.00733 0.00019 0.00743 0.00112 0.00854 0.00121 D24 -3.13830 0.00018 0.01276 0.00420 0.01702 -3.12128 D25 0.03656 0.00004 0.00449 0.00381 0.00824 0.04479 D26 2.22875 -0.00056 -0.18194 -0.03289 -0.21474 2.01401 D27 0.08366 -0.00017 -0.17357 -0.03501 -0.20873 -0.12507 D28 -1.96769 -0.00028 -0.18010 -0.03731 -0.21736 -2.18505 Item Value Threshold Converged? Maximum Force 0.002293 0.002500 YES RMS Force 0.000508 0.001667 YES Maximum Displacement 0.280859 0.010000 NO RMS Displacement 0.080039 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.524322 0.000000 3 C 1.516345 3.870135 0.000000 4 C 1.543571 1.522822 2.525763 0.000000 5 O 3.438568 1.214058 4.717705 2.407937 0.000000 6 O 2.428576 4.781202 1.207613 3.505235 5.467389 7 O 2.985147 1.343683 4.396725 2.397390 2.256975 8 O 2.371773 4.322892 1.355624 2.893945 5.294209 9 O 2.425365 2.395348 2.871981 1.404906 2.676891 10 H 1.096228 2.788575 2.140101 2.169661 3.869790 11 H 1.092013 2.753186 2.116322 2.182444 3.380389 12 H 2.157330 2.130146 2.799572 1.099612 3.119758 13 H 3.848133 1.877546 5.305580 3.228541 2.304948 14 H 3.204258 5.237883 1.879129 3.766196 6.149506 15 H 3.010553 2.253193 3.701177 1.922551 2.070587 6 7 8 9 10 6 O 0.000000 7 O 5.409179 0.000000 8 O 2.253695 4.691753 0.000000 9 O 3.523643 3.592024 3.325087 0.000000 10 H 3.097661 2.720300 2.648960 3.357770 0.000000 11 H 2.548454 3.325754 3.280052 2.740218 1.784061 12 H 3.929873 2.597627 2.623733 2.057128 2.442597 13 H 6.263627 0.976823 5.660961 4.267369 3.597330 14 H 2.288126 5.663104 0.976109 3.960430 3.531064 15 H 4.263657 3.583940 4.269909 0.976145 3.898864 11 12 13 14 15 11 H 0.000000 12 H 3.069933 0.000000 13 H 4.013434 3.491364 0.000000 14 H 3.982130 3.514944 6.629841 0.000000 15 H 3.063640 2.697361 4.062882 4.922512 0.000000 Framework group C1[X(C4H6O5)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.530351 -0.478845 -0.604362 2 6 0 -1.891826 -0.092403 -0.007770 3 6 0 1.970424 -0.172890 -0.241205 4 6 0 -0.447958 0.138987 0.417306 5 8 0 -2.642647 0.812874 -0.308900 6 8 0 2.771188 0.392778 -0.946277 7 8 0 -2.248242 -1.387936 -0.000975 8 8 0 2.277312 -0.647641 0.990927 9 8 0 -0.210040 1.516328 0.559039 10 1 0 0.392742 -1.566139 -0.628254 11 1 0 0.352746 -0.071773 -1.601980 12 1 0 -0.301690 -0.366398 1.382882 13 1 0 -3.184634 -1.427210 -0.276314 14 1 0 3.205855 -0.396571 1.156938 15 1 0 -1.011525 1.967759 0.232405 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3787964 0.8921999 0.8206044 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 464.5993799574 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -532.167796080 A.U. after 15 cycles Convg = 0.5313D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001561466 RMS 0.000570709 Step number 13 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-7.08D-01 RLast= 5.98D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00060 0.00335 0.00801 0.01444 0.03496 Eigenvalues --- 0.03846 0.04002 0.04334 0.04603 0.05401 Eigenvalues --- 0.05634 0.05836 0.08089 0.09428 0.12997 Eigenvalues --- 0.15944 0.16287 0.17623 0.17700 0.19816 Eigenvalues --- 0.22151 0.24445 0.25553 0.26560 0.29440 Eigenvalues --- 0.32248 0.33956 0.34354 0.34404 0.35566 Eigenvalues --- 0.39246 0.41475 0.51455 0.55776 0.76817 Eigenvalues --- 0.77885 0.92698 0.94365 1.031041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.217 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.08537 1.65471 -0.81874 -0.05350 0.31181 DIIS coeff's: -0.20354 0.02389 Cosine: 0.884 > 0.500 Length: 1.071 GDIIS step was calculated using 7 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.04630098 RMS(Int)= 0.00140671 Iteration 2 RMS(Cart)= 0.00178286 RMS(Int)= 0.00001977 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00001972 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001972 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86548 -0.00012 -0.00067 0.00217 0.00151 2.86698 R2 2.91693 0.00113 -0.00419 0.00236 -0.00183 2.91510 R3 2.07157 -0.00004 0.00054 -0.00082 -0.00028 2.07129 R4 2.06361 0.00034 0.00020 0.00057 0.00078 2.06438 R5 2.87772 -0.00018 0.00066 0.00216 0.00282 2.88053 R6 2.29424 -0.00031 -0.00010 0.00003 -0.00007 2.29417 R7 2.53919 0.00084 0.00106 0.00060 0.00166 2.54085 R8 2.28206 0.00047 0.00014 0.00019 0.00033 2.28239 R9 2.56176 0.00156 -0.00085 0.00175 0.00090 2.56266 R10 2.65489 0.00098 0.00448 -0.00119 0.00329 2.65818 R11 2.07796 -0.00068 0.00054 -0.00159 -0.00106 2.07691 R12 1.84593 -0.00039 -0.00035 0.00083 0.00048 1.84641 R13 1.84458 -0.00044 -0.00016 0.00040 0.00024 1.84481 R14 1.84465 -0.00045 -0.00004 -0.00041 -0.00045 1.84419 A1 1.94189 0.00111 0.00587 0.00285 0.00871 1.95061 A2 1.90135 -0.00057 -0.00285 -0.00034 -0.00319 1.89815 A3 1.87343 0.00002 -0.00249 0.00210 -0.00037 1.87306 A4 1.90908 -0.00018 0.00376 -0.00161 0.00215 1.91123 A5 1.93091 -0.00053 0.00058 -0.00338 -0.00283 1.92808 A6 1.90647 0.00013 -0.00527 0.00046 -0.00481 1.90166 A7 2.14398 0.00050 -0.00380 0.00263 -0.00123 2.14275 A8 1.97860 -0.00073 0.00206 -0.00042 0.00157 1.98017 A9 2.16055 0.00024 0.00184 -0.00207 -0.00029 2.16026 A10 2.19497 -0.00025 -0.00444 0.00084 -0.00361 2.19135 A11 1.94122 0.00054 0.00387 -0.00010 0.00377 1.94499 A12 2.14671 -0.00029 0.00055 -0.00061 -0.00007 2.14664 A13 1.93410 -0.00116 0.00721 -0.00323 0.00398 1.93808 A14 1.93034 0.00147 -0.00675 0.00652 -0.00022 1.93013 A15 1.88908 0.00005 0.00378 -0.00061 0.00315 1.89223 A16 1.91526 -0.00064 -0.00182 -0.00407 -0.00590 1.90936 A17 1.87695 0.00066 -0.00946 0.00964 0.00013 1.87708 A18 1.91715 -0.00040 0.00723 -0.00826 -0.00105 1.91610 A19 1.86671 -0.00005 -0.00037 0.00016 -0.00021 1.86650 A20 1.85444 -0.00019 0.00251 -0.00226 0.00025 1.85469 A21 1.85520 0.00094 0.00424 -0.00425 -0.00001 1.85519 D1 -2.13956 -0.00004 -0.07853 0.01481 -0.06374 -2.20330 D2 1.02734 -0.00038 -0.07683 0.00917 -0.06767 0.95967 D3 2.03763 -0.00015 -0.08506 0.01525 -0.06982 1.96781 D4 -1.07865 -0.00049 -0.08336 0.00960 -0.07376 -1.15241 D5 -0.02470 -0.00001 -0.07596 0.01372 -0.06222 -0.08691 D6 -3.14098 -0.00035 -0.07426 0.00808 -0.06615 3.07605 D7 3.07386 0.00005 0.04254 -0.00804 0.03450 3.10835 D8 0.94581 0.00064 0.04456 -0.00513 0.03943 0.98523 D9 -1.15517 0.00022 0.03742 0.00145 0.03886 -1.11631 D10 -1.10789 -0.00007 0.04524 -0.00771 0.03753 -1.07037 D11 3.04724 0.00052 0.04726 -0.00481 0.04246 3.08970 D12 0.94627 0.00010 0.04012 0.00178 0.04189 0.98816 D13 0.99298 -0.00035 0.04146 -0.01030 0.03117 1.02415 D14 -1.13507 0.00024 0.04348 -0.00740 0.03610 -1.09897 D15 3.04714 -0.00018 0.03634 -0.00082 0.03553 3.08267 D16 -2.00943 -0.00012 -0.09409 0.01709 -0.07698 -2.08641 D17 0.12742 0.00053 -0.09902 0.02040 -0.07862 0.04880 D18 2.21221 0.00007 -0.09696 0.01385 -0.08312 2.12908 D19 1.14377 -0.00099 -0.09004 0.00422 -0.08581 1.05796 D20 -3.00257 -0.00034 -0.09497 0.00753 -0.08745 -3.09001 D21 -0.91778 -0.00079 -0.09291 0.00098 -0.09195 -1.00973 D22 3.13107 0.00076 -0.00477 0.01460 0.00981 3.14088 D23 0.00121 -0.00012 -0.00067 0.00155 0.00089 0.00210 D24 -3.12128 0.00019 -0.00600 0.00782 0.00184 -3.11945 D25 0.04479 -0.00014 -0.00423 0.00233 -0.00191 0.04288 D26 2.01401 -0.00093 0.12537 -0.06365 0.06173 2.07574 D27 -0.12507 -0.00002 0.12199 -0.06118 0.06085 -0.06422 D28 -2.18505 -0.00020 0.13043 -0.06556 0.06483 -2.12022 Item Value Threshold Converged? Maximum Force 0.001561 0.002500 YES RMS Force 0.000571 0.001667 YES Maximum Displacement 0.157653 0.010000 NO RMS Displacement 0.046044 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.528209 0.000000 3 C 1.517142 3.879629 0.000000 4 C 1.542603 1.524313 2.533117 0.000000 5 O 3.470778 1.214022 4.757627 2.408466 0.000000 6 O 2.427241 4.811668 1.207787 3.531883 5.548597 7 O 2.946440 1.344561 4.363657 2.400615 2.257556 8 O 2.375871 4.303665 1.356100 2.872523 5.278929 9 O 2.425768 2.393007 2.902927 1.406646 2.666852 10 H 1.096082 2.777138 2.138343 2.170283 3.881330 11 H 1.092424 2.769195 2.117037 2.179846 3.442236 12 H 2.158424 2.131133 2.792209 1.099053 3.096409 13 H 3.820350 1.878351 5.281299 3.231535 2.305388 14 H 3.207625 5.227420 1.879800 3.755427 6.147347 15 H 3.035270 2.244646 3.757038 1.923893 2.054032 6 7 8 9 10 6 O 0.000000 7 O 5.372900 0.000000 8 O 2.254227 4.669111 0.000000 9 O 3.591714 3.596486 3.314540 0.000000 10 H 3.073432 2.658980 2.683359 3.360690 0.000000 11 H 2.546887 3.284814 3.282445 2.722013 1.781221 12 H 3.936296 2.638249 2.585956 2.057462 2.461272 13 H 6.239426 0.977076 5.639737 4.269410 3.545730 14 H 2.288861 5.641709 0.976234 3.968010 3.555730 15 H 4.373249 3.578976 4.264662 0.975905 3.910463 11 12 13 14 15 11 H 0.000000 12 H 3.070328 0.000000 13 H 3.987203 3.522221 0.000000 14 H 3.983071 3.486112 6.610489 0.000000 15 H 3.090412 2.677930 4.054674 4.938150 0.000000 Framework group C1[X(C4H6O5)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.535812 -0.508660 -0.565521 2 6 0 -1.893272 -0.105012 0.007588 3 6 0 1.978726 -0.192714 -0.219255 4 6 0 -0.448734 0.185257 0.398208 5 8 0 -2.680203 0.768314 -0.295549 6 8 0 2.801919 0.255232 -0.981125 7 8 0 -2.202990 -1.413095 0.036534 8 8 0 2.257940 -0.502007 1.071243 9 8 0 -0.237004 1.575860 0.404986 10 1 0 0.391356 -1.594112 -0.517338 11 1 0 0.366635 -0.173321 -1.591346 12 1 0 -0.290516 -0.220057 1.407468 13 1 0 -3.140879 -1.489523 -0.226523 14 1 0 3.190238 -0.251704 1.216853 15 1 0 -1.069323 1.981066 0.096045 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3782211 0.8888262 0.8186759 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 464.3390814527 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -532.167925372 A.U. after 13 cycles Convg = 0.6508D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000889784 RMS 0.000339912 Step number 14 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 3.07D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00058 0.00317 0.00795 0.01503 0.03823 Eigenvalues --- 0.03884 0.04013 0.04235 0.04513 0.05408 Eigenvalues --- 0.05689 0.05805 0.08178 0.09510 0.13035 Eigenvalues --- 0.16114 0.16659 0.17343 0.17583 0.19885 Eigenvalues --- 0.21290 0.24514 0.25548 0.26686 0.28276 Eigenvalues --- 0.31794 0.34316 0.34351 0.34468 0.37700 Eigenvalues --- 0.39627 0.41647 0.51399 0.56266 0.76846 Eigenvalues --- 0.78162 0.92766 0.94571 1.030371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.401 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.31198 -0.14206 -0.10421 -0.19804 0.05643 DIIS coeff's: 0.37719 -0.30129 Cosine: 0.729 > 0.500 Length: 1.435 GDIIS step was calculated using 7 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.01837423 RMS(Int)= 0.00044218 Iteration 2 RMS(Cart)= 0.00045433 RMS(Int)= 0.00004141 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00004141 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86698 -0.00057 0.00003 -0.00107 -0.00104 2.86594 R2 2.91510 0.00032 0.00072 0.00210 0.00282 2.91792 R3 2.07129 0.00010 0.00051 -0.00039 0.00012 2.07142 R4 2.06438 0.00002 0.00003 0.00010 0.00013 2.06451 R5 2.88053 -0.00042 -0.00012 -0.00037 -0.00049 2.88004 R6 2.29417 -0.00035 0.00041 -0.00079 -0.00038 2.29379 R7 2.54085 0.00016 0.00115 0.00000 0.00115 2.54200 R8 2.28239 0.00040 -0.00014 0.00025 0.00011 2.28250 R9 2.56266 0.00089 0.00213 0.00058 0.00271 2.56537 R10 2.65818 0.00013 -0.00043 0.00029 -0.00014 2.65803 R11 2.07691 0.00005 -0.00027 -0.00043 -0.00070 2.07621 R12 1.84641 -0.00064 -0.00028 -0.00019 -0.00047 1.84594 R13 1.84481 -0.00059 -0.00030 -0.00026 -0.00056 1.84426 R14 1.84419 -0.00026 0.00025 -0.00043 -0.00018 1.84402 A1 1.95061 0.00079 0.00038 0.00155 0.00188 1.95248 A2 1.89815 -0.00033 0.00057 -0.00206 -0.00163 1.89653 A3 1.87306 -0.00011 -0.00018 0.00153 0.00130 1.87436 A4 1.91123 -0.00028 -0.00101 -0.00172 -0.00273 1.90850 A5 1.92808 -0.00026 -0.00050 -0.00008 -0.00059 1.92749 A6 1.90166 0.00020 0.00107 0.00080 0.00185 1.90351 A7 2.14275 0.00079 0.00315 0.00029 0.00340 2.14615 A8 1.98017 -0.00069 -0.00423 0.00097 -0.00330 1.97687 A9 2.16026 -0.00009 0.00121 -0.00126 -0.00010 2.16016 A10 2.19135 0.00019 0.00140 0.00022 0.00163 2.19298 A11 1.94499 0.00021 -0.00167 0.00095 -0.00071 1.94428 A12 2.14664 -0.00039 0.00025 -0.00123 -0.00096 2.14568 A13 1.93808 -0.00085 -0.00368 -0.00404 -0.00772 1.93035 A14 1.93013 0.00051 0.00256 0.00416 0.00677 1.93690 A15 1.89223 0.00010 -0.00096 0.00035 -0.00059 1.89164 A16 1.90936 0.00023 -0.00009 0.00179 0.00171 1.91107 A17 1.87708 0.00021 0.00098 0.00260 0.00345 1.88054 A18 1.91610 -0.00022 0.00129 -0.00500 -0.00377 1.91233 A19 1.86650 -0.00007 -0.00204 0.00290 0.00087 1.86736 A20 1.85469 -0.00035 -0.00117 -0.00003 -0.00120 1.85348 A21 1.85519 0.00074 0.00127 0.00238 0.00365 1.85884 D1 -2.20330 -0.00025 0.01668 -0.00489 0.01177 -2.19153 D2 0.95967 -0.00010 0.01527 -0.00148 0.01375 0.97342 D3 1.96781 -0.00018 0.01738 -0.00235 0.01508 1.98289 D4 -1.15241 -0.00002 0.01597 0.00106 0.01707 -1.13534 D5 -0.08691 -0.00017 0.01610 -0.00305 0.01304 -0.07387 D6 3.07605 -0.00002 0.01468 0.00036 0.01503 3.09108 D7 3.10835 0.00022 0.00740 -0.00322 0.00410 3.11245 D8 0.98523 0.00015 0.00819 -0.00559 0.00257 0.98781 D9 -1.11631 0.00004 0.00565 -0.00218 0.00348 -1.11284 D10 -1.07037 0.00012 0.00739 -0.00596 0.00143 -1.06893 D11 3.08970 0.00005 0.00818 -0.00832 -0.00009 3.08961 D12 0.98816 -0.00006 0.00564 -0.00492 0.00081 0.98896 D13 1.02415 0.00002 0.00779 -0.00610 0.00162 1.02577 D14 -1.09897 -0.00005 0.00858 -0.00847 0.00010 -1.09888 D15 3.08267 -0.00016 0.00604 -0.00507 0.00100 3.08367 D16 -2.08641 -0.00006 0.01964 0.01087 0.03051 -2.05590 D17 0.04880 0.00018 0.02045 0.01465 0.03508 0.08388 D18 2.12908 0.00017 0.02228 0.01116 0.03352 2.16260 D19 1.05796 -0.00016 0.01659 0.01009 0.02664 1.08460 D20 -3.09001 0.00007 0.01741 0.01387 0.03121 -3.05880 D21 -1.00973 0.00006 0.01923 0.01038 0.02965 -0.98008 D22 3.14088 0.00005 0.00277 0.00223 0.00493 -3.13737 D23 0.00210 -0.00006 -0.00049 0.00144 0.00102 0.00312 D24 -3.11945 -0.00014 0.00236 -0.00230 0.00004 -3.11941 D25 0.04288 -0.00000 0.00093 0.00098 0.00192 0.04480 D26 2.07574 -0.00048 -0.03566 -0.02953 -0.06519 2.01055 D27 -0.06422 0.00010 -0.03269 -0.02840 -0.06111 -0.12533 D28 -2.12022 -0.00017 -0.03443 -0.02968 -0.06409 -2.18431 Item Value Threshold Converged? Maximum Force 0.000890 0.002500 YES RMS Force 0.000340 0.001667 YES Maximum Displacement 0.048924 0.010000 NO RMS Displacement 0.018351 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.522503 0.000000 3 C 1.516592 3.876535 0.000000 4 C 1.544095 1.524053 2.535514 0.000000 5 O 3.455436 1.213823 4.750248 2.410254 0.000000 6 O 2.427787 4.807001 1.207845 3.531118 5.534636 7 O 2.949623 1.345169 4.361890 2.398298 2.257868 8 O 2.375984 4.306777 1.357533 2.882068 5.288407 9 O 2.432619 2.394174 2.914765 1.406570 2.673506 10 H 1.096147 2.766960 2.136711 2.169634 3.861285 11 H 1.092493 2.762150 2.117580 2.180789 3.415662 12 H 2.159016 2.133220 2.792822 1.098683 3.109431 13 H 3.817234 1.879276 5.275949 3.230115 2.306536 14 H 3.206901 5.229633 1.880015 3.762477 6.156267 15 H 3.017393 2.253636 3.744927 1.926259 2.069209 6 7 8 9 10 6 O 0.000000 7 O 5.376082 0.000000 8 O 2.254973 4.658732 0.000000 9 O 3.597976 3.595261 3.337466 0.000000 10 H 3.077336 2.656720 2.674113 3.364434 0.000000 11 H 2.548940 3.296398 3.284049 2.729648 1.782509 12 H 3.933919 2.625870 2.593345 2.054442 2.459861 13 H 6.237826 0.976827 5.629507 4.270605 3.534856 14 H 2.288201 5.631303 0.975938 3.988868 3.547970 15 H 4.345989 3.587720 4.281091 0.975812 3.896125 11 12 13 14 15 11 H 0.000000 12 H 3.070578 0.000000 13 H 3.989378 3.515484 0.000000 14 H 3.984002 3.490773 6.600220 0.000000 15 H 3.057019 2.696679 4.066959 4.951546 0.000000 Framework group C1[X(C4H6O5)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.533033 -0.485576 -0.579164 2 6 0 -1.891532 -0.105557 0.004007 3 6 0 1.977281 -0.184934 -0.227294 4 6 0 -0.450057 0.180746 0.407637 5 8 0 -2.675946 0.766863 -0.307350 6 8 0 2.798240 0.294406 -0.972378 7 8 0 -2.199898 -1.414693 0.027553 8 8 0 2.262879 -0.551273 1.048294 9 8 0 -0.244857 1.571242 0.461037 10 1 0 0.386198 -1.571680 -0.560345 11 1 0 0.361259 -0.119818 -1.594179 12 1 0 -0.288669 -0.253567 1.403845 13 1 0 -3.133912 -1.492960 -0.247554 14 1 0 3.195688 -0.307265 1.199232 15 1 0 -1.056249 1.984852 0.110638 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3602065 0.8896705 0.8187791 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 464.1526928590 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -532.167976090 A.U. after 12 cycles Convg = 0.9405D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000560346 RMS 0.000179139 Step number 15 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.69D+00 RLast= 1.40D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00044 0.00300 0.00644 0.01357 0.03805 Eigenvalues --- 0.03880 0.04054 0.04234 0.04475 0.05415 Eigenvalues --- 0.05692 0.05796 0.08149 0.09496 0.13069 Eigenvalues --- 0.16105 0.16712 0.17287 0.18413 0.20062 Eigenvalues --- 0.20414 0.24415 0.25261 0.25783 0.27207 Eigenvalues --- 0.31548 0.34282 0.34366 0.34446 0.36976 Eigenvalues --- 0.40189 0.43026 0.51315 0.58702 0.76529 Eigenvalues --- 0.77061 0.92657 0.94272 1.036591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.206 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.57554 -0.14528 -0.26890 -0.15699 -0.00432 DIIS coeff's: -0.02029 0.20630 -0.18607 Cosine: 0.687 > 0.500 Length: 1.257 GDIIS step was calculated using 8 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.02154414 RMS(Int)= 0.00087824 Iteration 2 RMS(Cart)= 0.00090893 RMS(Int)= 0.00003963 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00003961 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003961 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86594 -0.00056 -0.00036 -0.00149 -0.00185 2.86409 R2 2.91792 0.00014 0.00238 0.00131 0.00369 2.92160 R3 2.07142 0.00005 0.00030 -0.00013 0.00017 2.07159 R4 2.06451 0.00001 0.00018 -0.00000 0.00017 2.06468 R5 2.88004 -0.00039 -0.00023 -0.00098 -0.00121 2.87883 R6 2.29379 -0.00043 0.00025 -0.00085 -0.00060 2.29319 R7 2.54200 -0.00002 0.00053 0.00022 0.00075 2.54275 R8 2.28250 0.00015 0.00017 0.00006 0.00023 2.28273 R9 2.56537 -0.00001 0.00190 0.00028 0.00218 2.56754 R10 2.65803 -0.00033 -0.00008 -0.00147 -0.00156 2.65647 R11 2.07621 -0.00015 -0.00098 -0.00070 -0.00167 2.07454 R12 1.84594 -0.00044 -0.00034 -0.00036 -0.00070 1.84523 R13 1.84426 -0.00032 -0.00045 -0.00021 -0.00066 1.84360 R14 1.84402 -0.00034 0.00002 -0.00075 -0.00074 1.84328 A1 1.95248 0.00025 0.00092 0.00121 0.00208 1.95457 A2 1.89653 -0.00008 -0.00005 -0.00095 -0.00110 1.89543 A3 1.87436 -0.00004 0.00071 0.00073 0.00139 1.87575 A4 1.90850 -0.00010 -0.00203 -0.00120 -0.00322 1.90527 A5 1.92749 -0.00005 -0.00082 0.00046 -0.00039 1.92710 A6 1.90351 0.00003 0.00160 -0.00026 0.00132 1.90483 A7 2.14615 0.00009 0.00377 -0.00064 0.00302 2.14918 A8 1.97687 -0.00014 -0.00416 0.00100 -0.00326 1.97361 A9 2.16016 0.00004 0.00063 -0.00036 0.00017 2.16033 A10 2.19298 0.00007 0.00166 0.00013 0.00179 2.19478 A11 1.94428 0.00013 -0.00150 0.00122 -0.00027 1.94401 A12 2.14568 -0.00020 -0.00018 -0.00135 -0.00152 2.14416 A13 1.93035 -0.00026 -0.00697 -0.00243 -0.00939 1.92096 A14 1.93690 0.00016 0.00628 0.00163 0.00795 1.94484 A15 1.89164 0.00010 -0.00070 0.00153 0.00087 1.89250 A16 1.91107 -0.00000 0.00029 -0.00024 0.00009 1.91116 A17 1.88054 0.00012 0.00377 0.00312 0.00681 1.88735 A18 1.91233 -0.00012 -0.00271 -0.00360 -0.00635 1.90598 A19 1.86736 -0.00021 -0.00112 0.00120 0.00008 1.86745 A20 1.85348 -0.00022 -0.00190 0.00054 -0.00136 1.85212 A21 1.85884 -0.00007 0.00242 -0.00210 0.00032 1.85917 D1 -2.19153 -0.00018 0.01527 -0.00906 0.00617 -2.18536 D2 0.97342 -0.00019 0.01467 -0.00893 0.00571 0.97913 D3 1.98289 -0.00015 0.01726 -0.00770 0.00961 1.99250 D4 -1.13534 -0.00016 0.01667 -0.00756 0.00915 -1.12619 D5 -0.07387 -0.00012 0.01517 -0.00728 0.00788 -0.06599 D6 3.09108 -0.00012 0.01458 -0.00714 0.00742 3.09850 D7 3.11245 0.00000 0.00409 -0.00180 0.00222 3.11467 D8 0.98781 0.00007 0.00413 -0.00095 0.00318 0.99098 D9 -1.11284 0.00006 0.00408 0.00151 0.00559 -1.10724 D10 -1.06893 -0.00001 0.00304 -0.00302 0.00001 -1.06892 D11 3.08961 0.00006 0.00308 -0.00216 0.00097 3.09057 D12 0.98896 0.00004 0.00302 0.00029 0.00339 0.99235 D13 1.02577 -0.00007 0.00322 -0.00381 -0.00064 1.02513 D14 -1.09888 -0.00000 0.00326 -0.00296 0.00031 -1.09856 D15 3.08367 -0.00002 0.00321 -0.00050 0.00273 3.08640 D16 -2.05590 0.00017 0.02771 0.01646 0.04415 -2.01175 D17 0.08388 0.00019 0.03126 0.01674 0.04798 0.13186 D18 2.16260 0.00012 0.03020 0.01411 0.04438 2.20699 D19 1.08460 -0.00004 0.01726 0.01585 0.03307 1.11766 D20 -3.05880 -0.00002 0.02080 0.01614 0.03690 -3.02191 D21 -0.98008 -0.00009 0.01975 0.01351 0.03330 -0.94679 D22 -3.13737 0.00012 0.00970 0.00112 0.01079 -3.12658 D23 0.00312 -0.00010 -0.00093 0.00051 -0.00038 0.00274 D24 -3.11941 -0.00009 0.00291 -0.00281 0.00009 -3.11931 D25 0.04480 -0.00010 0.00228 -0.00270 -0.00041 0.04440 D26 2.01055 -0.00027 -0.06601 -0.02912 -0.09511 1.91545 D27 -0.12533 -0.00005 -0.06159 -0.02698 -0.08859 -0.21392 D28 -2.18431 -0.00012 -0.06466 -0.02851 -0.09316 -2.27747 Item Value Threshold Converged? Maximum Force 0.000560 0.002500 YES RMS Force 0.000179 0.001667 YES Maximum Displacement 0.073339 0.010000 NO RMS Displacement 0.021536 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.515354 0.000000 3 C 1.515613 3.872017 0.000000 4 C 1.546046 1.523413 2.538114 0.000000 5 O 3.432801 1.213505 4.736404 2.411347 0.000000 6 O 2.428097 4.801882 1.207969 3.532482 5.514193 7 O 2.954690 1.345565 4.361421 2.395505 2.258049 8 O 2.375866 4.307134 1.358685 2.887911 5.291832 9 O 2.440205 2.393058 2.928185 1.405745 2.678356 10 H 1.096238 2.755354 2.135113 2.169042 3.834304 11 H 1.092584 2.752562 2.117834 2.182295 3.377114 12 H 2.160720 2.137089 2.793839 1.097797 3.126342 13 H 3.812428 1.879404 5.269019 3.227709 2.306899 14 H 3.205715 5.229511 1.879839 3.766921 6.159434 15 H 2.984759 2.261788 3.718465 1.925482 2.085210 6 7 8 9 10 6 O 0.000000 7 O 5.380777 0.000000 8 O 2.255182 4.649678 0.000000 9 O 3.610001 3.591181 3.354436 0.000000 10 H 3.079719 2.656981 2.668724 3.368265 0.000000 11 H 2.551068 3.309645 3.285190 2.738480 1.783492 12 H 3.933086 2.614610 2.597638 2.048549 2.460448 13 H 6.234129 0.976455 5.619355 4.268461 3.522547 14 H 2.286536 5.622176 0.975590 4.005576 3.542918 15 H 4.304347 3.595245 4.283694 0.975422 3.869403 11 12 13 14 15 11 H 0.000000 12 H 3.071653 0.000000 13 H 3.988052 3.511298 0.000000 14 H 3.984151 3.493334 6.589915 0.000000 15 H 3.002778 2.717947 4.078147 4.951758 0.000000 Framework group C1[X(C4H6O5)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.528975 -0.462921 -0.590845 2 6 0 -1.889197 -0.105076 0.001942 3 6 0 1.974796 -0.178607 -0.236094 4 6 0 -0.451357 0.174919 0.420278 5 8 0 -2.665349 0.766808 -0.329723 6 8 0 2.794326 0.326582 -0.965713 7 8 0 -2.199824 -1.414094 0.024879 8 8 0 2.266224 -0.592885 1.024648 9 8 0 -0.253893 1.563045 0.521440 10 1 0 0.378666 -1.548749 -0.601862 11 1 0 0.353279 -0.066779 -1.593811 12 1 0 -0.285366 -0.285989 1.402708 13 1 0 -3.127676 -1.492475 -0.269083 14 1 0 3.200059 -0.356109 1.178480 15 1 0 -1.030133 1.984547 0.107632 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3419059 0.8908557 0.8201009 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 464.0995138942 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -532.168021338 A.U. after 12 cycles Convg = 0.9226D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000731140 RMS 0.000183700 Step number 16 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 1.90D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00051 0.00266 0.00536 0.01271 0.03781 Eigenvalues --- 0.03881 0.04062 0.04264 0.04555 0.05417 Eigenvalues --- 0.05737 0.05847 0.08137 0.09535 0.13063 Eigenvalues --- 0.16104 0.16732 0.17478 0.18256 0.20288 Eigenvalues --- 0.21462 0.24604 0.25560 0.26924 0.28574 Eigenvalues --- 0.31614 0.34305 0.34372 0.34441 0.36820 Eigenvalues --- 0.40510 0.42690 0.51341 0.58781 0.76702 Eigenvalues --- 0.77427 0.93657 0.94303 1.038161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.224 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.83589 -1.19592 0.16661 -0.10463 0.54511 DIIS coeff's: -0.22898 -0.05344 0.06054 -0.02518 Cosine: 0.943 > 0.500 Length: 1.230 GDIIS step was calculated using 9 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.01081870 RMS(Int)= 0.00019513 Iteration 2 RMS(Cart)= 0.00020881 RMS(Int)= 0.00000957 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000957 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86409 -0.00036 -0.00156 0.00028 -0.00128 2.86281 R2 2.92160 -0.00008 0.00120 0.00035 0.00156 2.92316 R3 2.07159 0.00004 0.00026 0.00001 0.00026 2.07185 R4 2.06468 0.00002 0.00002 0.00021 0.00022 2.06491 R5 2.87883 0.00001 -0.00103 0.00115 0.00012 2.87895 R6 2.29319 -0.00033 -0.00042 -0.00010 -0.00053 2.29267 R7 2.54275 0.00007 0.00016 0.00056 0.00073 2.54348 R8 2.28273 -0.00008 0.00007 0.00010 0.00017 2.28290 R9 2.56754 -0.00073 0.00025 0.00005 0.00030 2.56784 R10 2.65647 0.00010 -0.00039 0.00059 0.00020 2.65668 R11 2.07454 -0.00022 -0.00089 -0.00065 -0.00154 2.07299 R12 1.84523 -0.00007 -0.00052 0.00025 -0.00027 1.84496 R13 1.84360 0.00001 -0.00036 0.00017 -0.00019 1.84340 R14 1.84328 -0.00009 -0.00041 -0.00000 -0.00041 1.84287 A1 1.95457 -0.00030 0.00069 0.00121 0.00191 1.95647 A2 1.89543 0.00011 -0.00034 0.00003 -0.00030 1.89513 A3 1.87575 0.00005 -0.00011 0.00045 0.00034 1.87610 A4 1.90527 0.00018 -0.00074 0.00139 0.00066 1.90593 A5 1.92710 0.00012 0.00086 -0.00163 -0.00079 1.92631 A6 1.90483 -0.00016 -0.00040 -0.00153 -0.00192 1.90291 A7 2.14918 -0.00056 -0.00032 0.00016 -0.00019 2.14899 A8 1.97361 0.00051 -0.00049 0.00089 0.00037 1.97398 A9 2.16033 0.00004 0.00081 -0.00105 -0.00027 2.16007 A10 2.19478 -0.00018 0.00007 -0.00064 -0.00057 2.19421 A11 1.94401 0.00004 0.00056 0.00047 0.00102 1.94503 A12 2.14416 0.00014 -0.00063 0.00017 -0.00046 2.14370 A13 1.92096 0.00018 -0.00343 0.00000 -0.00343 1.91753 A14 1.94484 -0.00022 0.00232 0.00038 0.00270 1.94754 A15 1.89250 0.00005 0.00165 -0.00088 0.00075 1.89326 A16 1.91116 0.00004 0.00011 0.00019 0.00029 1.91145 A17 1.88735 -0.00003 0.00151 0.00253 0.00404 1.89138 A18 1.90598 -0.00002 -0.00211 -0.00218 -0.00429 1.90169 A19 1.86745 -0.00016 0.00012 -0.00032 -0.00020 1.86725 A20 1.85212 -0.00006 0.00052 -0.00125 -0.00073 1.85139 A21 1.85917 -0.00008 -0.00012 0.00091 0.00079 1.85996 D1 -2.18536 -0.00010 -0.00968 -0.00699 -0.01667 -2.20204 D2 0.97913 -0.00013 -0.00946 -0.00660 -0.01606 0.96307 D3 1.99250 -0.00021 -0.00897 -0.00951 -0.01849 1.97401 D4 -1.12619 -0.00024 -0.00875 -0.00912 -0.01788 -1.14407 D5 -0.06599 -0.00011 -0.00828 -0.00797 -0.01624 -0.08223 D6 3.09850 -0.00014 -0.00806 -0.00758 -0.01563 3.08287 D7 3.11467 -0.00007 0.00575 -0.00187 0.00388 3.11855 D8 0.99098 -0.00010 0.00644 -0.00237 0.00407 0.99505 D9 -1.10724 0.00003 0.00658 0.00066 0.00723 -1.10001 D10 -1.06892 -0.00000 0.00528 -0.00012 0.00516 -1.06376 D11 3.09057 -0.00003 0.00597 -0.00062 0.00535 3.09592 D12 0.99235 0.00009 0.00611 0.00241 0.00852 1.00086 D13 1.02513 -0.00002 0.00485 -0.00214 0.00272 1.02785 D14 -1.09856 -0.00005 0.00554 -0.00264 0.00291 -1.09565 D15 3.08640 0.00008 0.00568 0.00040 0.00608 3.09247 D16 -2.01175 0.00024 0.01347 0.01060 0.02407 -1.98768 D17 0.13186 0.00012 0.01419 0.01120 0.02538 0.15725 D18 2.20699 0.00009 0.01258 0.01017 0.02274 2.22972 D19 1.11766 0.00014 0.00737 0.01049 0.01787 1.13554 D20 -3.02191 0.00002 0.00809 0.01109 0.01918 -3.00272 D21 -0.94679 -0.00001 0.00648 0.01006 0.01654 -0.93025 D22 -3.12658 0.00005 0.00474 0.00103 0.00579 -3.12080 D23 0.00274 -0.00006 -0.00135 0.00092 -0.00046 0.00228 D24 -3.11931 -0.00009 -0.00192 -0.00176 -0.00367 -3.12299 D25 0.04440 -0.00012 -0.00170 -0.00137 -0.00308 0.04132 D26 1.91545 0.00001 -0.03068 -0.01470 -0.04537 1.87008 D27 -0.21392 -0.00010 -0.02794 -0.01508 -0.04302 -0.25694 D28 -2.27747 -0.00007 -0.02856 -0.01698 -0.04555 -2.32302 Item Value Threshold Converged? Maximum Force 0.000731 0.002500 YES RMS Force 0.000184 0.001667 YES Maximum Displacement 0.032816 0.010000 NO RMS Displacement 0.010838 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.513059 0.000000 3 C 1.514934 3.871043 0.000000 4 C 1.546871 1.523477 2.539872 0.000000 5 O 3.420778 1.213226 4.729346 2.411047 0.000000 6 O 2.427205 4.804926 1.208060 3.539387 5.510444 7 O 2.961824 1.345949 4.364770 2.396161 2.257991 8 O 2.376242 4.302380 1.358844 2.882774 5.284903 9 O 2.443221 2.393440 2.935791 1.405852 2.680338 10 H 1.096377 2.750583 2.134399 2.170353 3.819523 11 H 1.092702 2.750149 2.117585 2.182541 3.357622 12 H 2.161405 2.139540 2.793061 1.096980 3.134244 13 H 3.814091 1.879500 5.268811 3.227974 2.306630 14 H 3.205378 5.227092 1.879410 3.765185 6.155617 15 H 2.968421 2.268982 3.705759 1.925958 2.095092 6 7 8 9 10 6 O 0.000000 7 O 5.386709 0.000000 8 O 2.255120 4.647913 0.000000 9 O 3.628730 3.590904 3.348820 0.000000 10 H 3.073218 2.662341 2.676980 3.371075 0.000000 11 H 2.550747 3.322497 3.285376 2.740117 1.782481 12 H 3.935986 2.612040 2.590149 2.044961 2.465255 13 H 6.235736 0.976313 5.616547 4.268365 3.520666 14 H 2.285521 5.620739 0.975488 4.006039 3.547407 15 H 4.296011 3.602404 4.270551 0.975204 3.856752 11 12 13 14 15 11 H 0.000000 12 H 3.071776 0.000000 13 H 3.993378 3.511943 0.000000 14 H 3.983428 3.489241 6.587440 0.000000 15 H 2.974675 2.727298 4.086432 4.942554 0.000000 Framework group C1[X(C4H6O5)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.527971 -0.455879 -0.593025 2 6 0 -1.888491 -0.105284 0.001331 3 6 0 1.974454 -0.179364 -0.237706 4 6 0 -0.451944 0.175303 0.423924 5 8 0 -2.658434 0.764382 -0.349081 6 8 0 2.798456 0.314976 -0.969866 7 8 0 -2.203256 -1.413446 0.036149 8 8 0 2.262171 -0.587088 1.026192 9 8 0 -0.257927 1.563169 0.536196 10 1 0 0.375001 -1.541304 -0.615235 11 1 0 0.352057 -0.050777 -1.592498 12 1 0 -0.282902 -0.288587 1.403513 13 1 0 -3.128032 -1.492439 -0.266731 14 1 0 3.198305 -0.358219 1.177350 15 1 0 -1.014440 1.986724 0.089752 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3344623 0.8902334 0.8210823 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 464.0515599016 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -532.168050737 A.U. after 11 cycles Convg = 0.5143D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000929666 RMS 0.000189544 Step number 17 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.87D+00 RLast= 1.04D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00057 0.00202 0.00395 0.01117 0.03752 Eigenvalues --- 0.03878 0.04022 0.04241 0.04571 0.05416 Eigenvalues --- 0.05696 0.05851 0.08130 0.09544 0.13099 Eigenvalues --- 0.16144 0.16738 0.17595 0.18194 0.20506 Eigenvalues --- 0.22702 0.24420 0.25548 0.26153 0.28729 Eigenvalues --- 0.32585 0.34322 0.34369 0.34562 0.36823 Eigenvalues --- 0.39553 0.42846 0.51509 0.59279 0.76832 Eigenvalues --- 0.78671 0.93026 0.94723 1.034191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 2.41663 -1.35410 -0.97900 0.71712 0.04551 DIIS coeff's: 0.17868 -0.10573 0.07193 0.10933 -0.06045 DIIS coeff's: -0.04360 -0.04965 0.08924 -0.03126 -0.04391 DIIS coeff's: 0.04550 -0.00625 Cosine: 0.567 > 0.500 Length: 1.903 GDIIS step was calculated using 17 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.01436415 RMS(Int)= 0.00014613 Iteration 2 RMS(Cart)= 0.00014669 RMS(Int)= 0.00003614 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003614 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86281 -0.00009 -0.00229 0.00151 -0.00078 2.86203 R2 2.92316 -0.00032 -0.00056 -0.00063 -0.00119 2.92198 R3 2.07185 0.00004 0.00076 -0.00018 0.00058 2.07243 R4 2.06491 0.00001 -0.00008 0.00018 0.00010 2.06501 R5 2.87895 -0.00005 -0.00116 0.00039 -0.00077 2.87819 R6 2.29267 0.00000 -0.00004 0.00010 0.00006 2.29273 R7 2.54348 -0.00010 -0.00013 -0.00011 -0.00024 2.54324 R8 2.28290 -0.00010 0.00060 -0.00019 0.00041 2.28331 R9 2.56784 -0.00093 -0.00177 -0.00057 -0.00234 2.56551 R10 2.65668 -0.00003 -0.00062 0.00082 0.00019 2.65687 R11 2.07299 -0.00004 -0.00057 0.00028 -0.00029 2.07270 R12 1.84496 0.00007 -0.00050 0.00016 -0.00034 1.84463 R13 1.84340 0.00011 -0.00011 -0.00005 -0.00015 1.84325 R14 1.84287 0.00003 -0.00058 0.00046 -0.00012 1.84275 A1 1.95647 -0.00037 0.00097 0.00098 0.00191 1.95839 A2 1.89513 0.00014 0.00088 -0.00165 -0.00087 1.89426 A3 1.87610 0.00002 -0.00034 -0.00046 -0.00084 1.87526 A4 1.90593 0.00017 0.00197 0.00067 0.00265 1.90858 A5 1.92631 0.00018 -0.00054 0.00044 -0.00010 1.92622 A6 1.90291 -0.00014 -0.00293 -0.00005 -0.00299 1.89992 A7 2.14899 -0.00045 -0.00122 0.00058 -0.00054 2.14845 A8 1.97398 0.00031 0.00086 -0.00050 0.00046 1.97444 A9 2.16007 0.00014 0.00008 -0.00009 0.00010 2.16016 A10 2.19421 -0.00017 -0.00145 -0.00072 -0.00216 2.19205 A11 1.94503 -0.00004 0.00173 0.00033 0.00206 1.94709 A12 2.14370 0.00021 -0.00039 0.00038 0.00000 2.14370 A13 1.91753 0.00031 0.00124 -0.00063 0.00058 1.91811 A14 1.94754 -0.00034 -0.00384 0.00054 -0.00326 1.94428 A15 1.89326 0.00004 0.00030 0.00077 0.00104 1.89430 A16 1.91145 0.00001 0.00096 -0.00052 0.00039 1.91184 A17 1.89138 -0.00010 0.00113 -0.00055 0.00051 1.89189 A18 1.90169 0.00008 0.00050 0.00037 0.00085 1.90254 A19 1.86725 -0.00018 -0.00138 0.00043 -0.00095 1.86630 A20 1.85139 0.00004 -0.00009 0.00039 0.00030 1.85169 A21 1.85996 -0.00030 -0.00005 -0.00074 -0.00080 1.85916 D1 -2.20204 -0.00010 -0.03220 -0.00452 -0.03673 -2.23877 D2 0.96307 -0.00010 -0.02862 -0.00414 -0.03278 0.93029 D3 1.97401 -0.00016 -0.03585 -0.00487 -0.04068 1.93333 D4 -1.14407 -0.00017 -0.03227 -0.00449 -0.03672 -1.18079 D5 -0.08223 -0.00009 -0.03254 -0.00367 -0.03623 -0.11847 D6 3.08287 -0.00009 -0.02896 -0.00330 -0.03228 3.05060 D7 3.11855 -0.00010 -0.00014 -0.00254 -0.00270 3.11585 D8 0.99505 -0.00010 0.00046 -0.00181 -0.00141 0.99363 D9 -1.10001 -0.00002 0.00195 -0.00311 -0.00114 -1.10115 D10 -1.06376 -0.00005 0.00273 -0.00353 -0.00076 -1.06453 D11 3.09592 -0.00005 0.00333 -0.00280 0.00052 3.09644 D12 1.00086 0.00004 0.00482 -0.00410 0.00080 1.00166 D13 1.02785 -0.00000 0.00007 -0.00290 -0.00284 1.02501 D14 -1.09565 -0.00000 0.00067 -0.00217 -0.00155 -1.09721 D15 3.09247 0.00008 0.00216 -0.00347 -0.00128 3.09120 D16 -1.98768 0.00023 0.01486 0.00409 0.01897 -1.96871 D17 0.15725 0.00001 0.01157 0.00401 0.01553 0.17278 D18 2.22972 0.00006 0.01320 0.00384 0.01708 2.24680 D19 1.13554 0.00023 0.01603 0.00378 0.01983 1.15536 D20 -3.00272 0.00002 0.01274 0.00371 0.01639 -2.98633 D21 -0.93025 0.00006 0.01437 0.00354 0.01794 -0.91231 D22 -3.12080 -0.00001 -0.00346 0.00153 -0.00195 -3.12274 D23 0.00228 -0.00002 -0.00233 0.00123 -0.00109 0.00120 D24 -3.12299 -0.00006 -0.00967 0.00102 -0.00865 -3.13163 D25 0.04132 -0.00006 -0.00618 0.00140 -0.00478 0.03654 D26 1.87008 0.00008 -0.00103 -0.00493 -0.00599 1.86408 D27 -0.25694 -0.00009 -0.00068 -0.00414 -0.00484 -0.26178 D28 -2.32302 -0.00002 -0.00283 -0.00340 -0.00618 -2.32920 Item Value Threshold Converged? Maximum Force 0.000930 0.002500 YES RMS Force 0.000190 0.001667 YES Maximum Displacement 0.047433 0.010000 NO RMS Displacement 0.014366 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.512728 0.000000 3 C 1.514519 3.871194 0.000000 4 C 1.546244 1.523070 2.540639 0.000000 5 O 3.412698 1.213258 4.722703 2.410359 0.000000 6 O 2.425692 4.811385 1.208278 3.550980 5.512011 7 O 2.973068 1.345822 4.373959 2.396071 2.257963 8 O 2.376557 4.295128 1.357607 2.869129 5.270136 9 O 2.440073 2.393508 2.932943 1.405954 2.681178 10 H 1.096684 2.753201 2.133622 2.171983 3.814593 11 H 1.092754 2.748628 2.116639 2.181957 3.343640 12 H 2.161514 2.139448 2.795610 1.096826 3.138430 13 H 3.822407 1.878626 5.275862 3.227192 2.305675 14 H 3.205404 5.223948 1.878486 3.759103 6.145939 15 H 2.962388 2.269313 3.699580 1.925458 2.095748 6 7 8 9 10 6 O 0.000000 7 O 5.396320 0.000000 8 O 2.254205 4.655286 0.000000 9 O 3.648787 3.589953 3.318106 0.000000 10 H 3.059002 2.678806 2.693716 3.370407 0.000000 11 H 2.548919 3.336699 3.283738 2.736951 1.780872 12 H 3.947469 2.605407 2.579929 2.045539 2.468293 13 H 6.243020 0.976135 5.622674 4.266788 3.533613 14 H 2.284602 5.628431 0.975406 3.987112 3.556822 15 H 4.310705 3.602417 4.240833 0.975139 3.853751 11 12 13 14 15 11 H 0.000000 12 H 3.071711 0.000000 13 H 4.004164 3.506649 0.000000 14 H 3.981332 3.487310 6.593935 0.000000 15 H 2.966483 2.728846 4.085736 4.922432 0.000000 Framework group C1[X(C4H6O5)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.528198 -0.460974 -0.588576 2 6 0 -1.888611 -0.103986 -0.000873 3 6 0 1.974652 -0.184000 -0.235273 4 6 0 -0.452702 0.175206 0.423344 5 8 0 -2.649860 0.763936 -0.373978 6 8 0 2.806297 0.272769 -0.983381 7 8 0 -2.213964 -1.408419 0.061066 8 8 0 2.254219 -0.546379 1.042859 9 8 0 -0.254364 1.563250 0.526805 10 1 0 0.376064 -1.546867 -0.608704 11 1 0 0.353354 -0.061207 -1.590439 12 1 0 -0.286522 -0.283596 1.405644 13 1 0 -3.138106 -1.485678 -0.243617 14 1 0 3.193646 -0.326902 1.186818 15 1 0 -1.006276 1.985515 0.071594 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3404041 0.8883056 0.8226227 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 464.1574755633 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -532.168078885 A.U. after 12 cycles Convg = 0.4787D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000309365 RMS 0.000109721 Step number 18 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.71D+01 RLast= 9.97D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00058 0.00197 0.00346 0.00867 0.03858 Eigenvalues --- 0.03886 0.04026 0.04243 0.04446 0.05451 Eigenvalues --- 0.05653 0.05900 0.08117 0.09516 0.13117 Eigenvalues --- 0.16108 0.16849 0.17334 0.17876 0.19739 Eigenvalues --- 0.20628 0.24020 0.25400 0.25626 0.27410 Eigenvalues --- 0.32165 0.34289 0.34371 0.34444 0.36509 Eigenvalues --- 0.40104 0.42861 0.51703 0.56192 0.76896 Eigenvalues --- 0.77802 0.91671 0.94583 1.037801000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 2.24258 -1.76238 0.95320 0.07021 -0.10652 DIIS coeff's: -0.22970 0.03107 -0.07582 -0.13388 -0.03233 DIIS coeff's: 0.05230 -0.03131 -0.00815 -0.00065 0.03059 DIIS coeff's: 0.01308 -0.01256 0.00027 Cosine: 0.630 > 0.500 Length: 2.487 GDIIS step was calculated using 18 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.02058704 RMS(Int)= 0.00083869 Iteration 2 RMS(Cart)= 0.00087312 RMS(Int)= 0.00005007 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00005006 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86203 0.00025 0.00021 0.00054 0.00075 2.86278 R2 2.92198 -0.00016 0.00134 -0.00019 0.00114 2.92312 R3 2.07243 0.00001 0.00035 0.00022 0.00057 2.07301 R4 2.06501 0.00002 0.00054 -0.00018 0.00036 2.06536 R5 2.87819 0.00003 0.00035 -0.00038 -0.00003 2.87815 R6 2.29273 0.00006 0.00015 -0.00004 0.00010 2.29283 R7 2.54324 -0.00001 -0.00016 -0.00011 -0.00027 2.54296 R8 2.28331 -0.00012 0.00021 -0.00009 0.00012 2.28344 R9 2.56551 -0.00031 -0.00162 -0.00003 -0.00165 2.56386 R10 2.65687 0.00018 0.00115 0.00009 0.00124 2.65811 R11 2.07270 -0.00007 -0.00242 -0.00002 -0.00244 2.07026 R12 1.84463 0.00027 0.00035 0.00016 0.00051 1.84514 R13 1.84325 0.00019 0.00029 0.00003 0.00032 1.84357 R14 1.84275 0.00012 0.00018 0.00025 0.00043 1.84317 A1 1.95839 -0.00020 0.00027 -0.00022 0.00005 1.95843 A2 1.89426 0.00005 0.00036 -0.00025 0.00013 1.89439 A3 1.87526 -0.00001 -0.00088 -0.00059 -0.00147 1.87379 A4 1.90858 0.00010 0.00221 0.00049 0.00271 1.91129 A5 1.92622 0.00011 0.00064 -0.00002 0.00059 1.92681 A6 1.89992 -0.00006 -0.00276 0.00059 -0.00218 1.89774 A7 2.14845 -0.00029 -0.00122 0.00026 -0.00114 2.14731 A8 1.97444 0.00015 0.00030 0.00001 0.00013 1.97456 A9 2.16016 0.00013 0.00119 -0.00028 0.00072 2.16088 A10 2.19205 -0.00012 -0.00178 0.00019 -0.00159 2.19047 A11 1.94709 -0.00010 0.00102 -0.00051 0.00050 1.94759 A12 2.14370 0.00022 0.00079 0.00032 0.00110 2.14480 A13 1.91811 0.00003 -0.00649 -0.00036 -0.00680 1.91131 A14 1.94428 0.00004 0.00510 0.00050 0.00558 1.94986 A15 1.89430 0.00002 0.00251 -0.00051 0.00210 1.89639 A16 1.91184 -0.00008 -0.00100 -0.00010 -0.00104 1.91080 A17 1.89189 0.00002 0.00662 0.00033 0.00701 1.89890 A18 1.90254 -0.00003 -0.00685 0.00014 -0.00671 1.89583 A19 1.86630 0.00000 -0.00072 0.00102 0.00030 1.86660 A20 1.85169 0.00004 0.00076 -0.00030 0.00046 1.85216 A21 1.85916 -0.00022 -0.00185 -0.00058 -0.00243 1.85673 D1 -2.23877 -0.00002 -0.02080 -0.00140 -0.02221 -2.26098 D2 0.93029 -0.00006 -0.02126 -0.00146 -0.02274 0.90756 D3 1.93333 -0.00005 -0.02404 -0.00170 -0.02573 1.90760 D4 -1.18079 -0.00010 -0.02450 -0.00176 -0.02626 -1.20705 D5 -0.11847 -0.00001 -0.02049 -0.00195 -0.02243 -0.14090 D6 3.05060 -0.00005 -0.02095 -0.00201 -0.02296 3.02764 D7 3.11585 -0.00006 -0.00530 0.00044 -0.00487 3.11098 D8 0.99363 -0.00001 -0.00312 0.00048 -0.00260 0.99103 D9 -1.10115 -0.00001 0.00061 0.00033 0.00091 -1.10024 D10 -1.06453 -0.00006 -0.00312 0.00031 -0.00282 -1.06735 D11 3.09644 -0.00000 -0.00094 0.00035 -0.00056 3.09589 D12 1.00166 -0.00001 0.00279 0.00020 0.00296 1.00462 D13 1.02501 0.00000 -0.00478 0.00134 -0.00344 1.02157 D14 -1.09721 0.00006 -0.00260 0.00138 -0.00118 -1.09839 D15 3.09120 0.00005 0.00113 0.00123 0.00234 3.09353 D16 -1.96871 0.00007 0.04702 0.00110 0.04805 -1.92066 D17 0.17278 0.00009 0.04845 0.00142 0.04989 0.22267 D18 2.24680 0.00002 0.04359 0.00173 0.04531 2.29211 D19 1.15536 -0.00001 0.03390 0.00108 0.03495 1.19032 D20 -2.98633 0.00001 0.03533 0.00140 0.03679 -2.94954 D21 -0.91231 -0.00006 0.03047 0.00171 0.03221 -0.88010 D22 -3.12274 0.00011 0.01453 0.00088 0.01546 -3.10728 D23 0.00120 0.00001 0.00140 0.00087 0.00223 0.00342 D24 -3.13163 0.00006 -0.00113 0.00138 0.00025 -3.13139 D25 0.03654 0.00003 -0.00154 0.00132 -0.00021 0.03633 D26 1.86408 -0.00005 -0.09355 -0.00037 -0.09386 1.77022 D27 -0.26178 -0.00006 -0.08809 -0.00018 -0.08825 -0.35002 D28 -2.32920 -0.00002 -0.09148 -0.00061 -0.09217 -2.42137 Item Value Threshold Converged? Maximum Force 0.000309 0.002500 YES RMS Force 0.000110 0.001667 YES Maximum Displacement 0.081438 0.010000 NO RMS Displacement 0.020776 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.507199 0.000000 3 C 1.514917 3.867841 0.000000 4 C 1.546848 1.523054 2.541514 0.000000 5 O 3.387162 1.213312 4.702735 2.409656 0.000000 6 O 2.425139 4.810318 1.208344 3.558099 5.490471 7 O 2.985550 1.345677 4.384054 2.396039 2.258313 8 O 2.376597 4.288279 1.356736 2.858618 5.254857 9 O 2.445731 2.393144 2.938745 1.406610 2.683872 10 H 1.096987 2.750118 2.134290 2.174737 3.791803 11 H 1.092943 2.740644 2.116026 2.183060 3.302201 12 H 2.162652 2.143655 2.797304 1.095533 3.153137 13 H 3.823306 1.878895 5.277419 3.227350 2.306624 14 H 3.205813 5.218793 1.878167 3.752154 6.131962 15 H 2.924830 2.282009 3.658985 1.924534 2.113848 6 7 8 9 10 6 O 0.000000 7 O 5.407803 0.000000 8 O 2.254154 4.659992 0.000000 9 O 3.669739 3.586935 3.299694 0.000000 10 H 3.050784 2.696480 2.706116 3.376284 0.000000 11 H 2.547485 3.354665 3.281970 2.744613 1.779881 12 H 3.953839 2.598972 2.571934 2.040333 2.473689 13 H 6.243347 0.976407 5.624818 4.265440 3.536632 14 H 2.285333 5.633604 0.975577 3.973868 3.566080 15 H 4.269851 3.614019 4.202893 0.975365 3.827014 11 12 13 14 15 11 H 0.000000 12 H 3.072657 0.000000 13 H 4.005679 3.507769 0.000000 14 H 3.979798 3.482704 6.596336 0.000000 15 H 2.909810 2.746119 4.101075 4.884735 0.000000 Framework group C1[X(C4H6O5)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.523749 -0.457239 -0.590201 2 6 0 -1.887195 -0.101087 -0.001514 3 6 0 1.972388 -0.186681 -0.239178 4 6 0 -0.452677 0.170098 0.432433 5 8 0 -2.629459 0.766761 -0.411401 6 8 0 2.806200 0.256439 -0.993166 7 8 0 -2.228125 -1.400194 0.081764 8 8 0 2.249303 -0.536524 1.042095 9 8 0 -0.254783 1.557056 0.557887 10 1 0 0.370170 -1.542865 -0.624998 11 1 0 0.347439 -0.045672 -1.587222 12 1 0 -0.285012 -0.296978 1.409121 13 1 0 -3.145298 -1.475249 -0.244627 14 1 0 3.190328 -0.321943 1.184141 15 1 0 -0.960311 1.983852 0.036913 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3301605 0.8881306 0.8258542 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 464.2367940719 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -532.168079815 A.U. after 12 cycles Convg = 0.4679D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000298252 RMS 0.000106303 Step number 19 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D-01 RLast= 1.99D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00083 0.00155 0.00348 0.00890 0.03872 Eigenvalues --- 0.03897 0.04047 0.04311 0.04399 0.05412 Eigenvalues --- 0.05675 0.05919 0.08113 0.09464 0.13105 Eigenvalues --- 0.16054 0.16572 0.17109 0.17830 0.18974 Eigenvalues --- 0.20632 0.23991 0.25269 0.25600 0.27331 Eigenvalues --- 0.31831 0.34273 0.34371 0.34419 0.36775 Eigenvalues --- 0.40345 0.42929 0.51463 0.55856 0.76780 Eigenvalues --- 0.76929 0.91552 0.94346 1.037531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 0.53680 0.84860 -0.90667 0.45388 0.27312 DIIS coeff's: -0.08374 -0.11028 -0.02909 0.06206 -0.03831 DIIS coeff's: -0.08029 0.13117 -0.09095 0.01258 0.01784 DIIS coeff's: 0.00477 0.00246 -0.00395 Cosine: 0.901 > 0.500 Length: 1.284 GDIIS step was calculated using 18 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.01319112 RMS(Int)= 0.00039258 Iteration 2 RMS(Cart)= 0.00039901 RMS(Int)= 0.00000875 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000875 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86278 0.00024 0.00035 0.00026 0.00061 2.86339 R2 2.92312 -0.00024 -0.00204 0.00003 -0.00200 2.92112 R3 2.07301 -0.00010 -0.00026 -0.00001 -0.00027 2.07274 R4 2.06536 0.00003 -0.00011 -0.00005 -0.00016 2.06520 R5 2.87815 0.00023 0.00040 -0.00006 0.00034 2.87850 R6 2.29283 -0.00018 0.00006 -0.00010 -0.00004 2.29279 R7 2.54296 0.00024 0.00035 -0.00002 0.00033 2.54329 R8 2.28344 -0.00006 -0.00012 -0.00002 -0.00013 2.28330 R9 2.56386 0.00003 0.00051 -0.00007 0.00044 2.56430 R10 2.65811 -0.00017 -0.00019 -0.00012 -0.00031 2.65780 R11 2.07026 0.00011 0.00170 -0.00016 0.00154 2.07180 R12 1.84514 0.00006 0.00002 0.00001 0.00004 1.84518 R13 1.84357 0.00005 0.00008 -0.00001 0.00007 1.84364 R14 1.84317 -0.00016 -0.00002 -0.00013 -0.00016 1.84302 A1 1.95843 0.00006 0.00058 0.00003 0.00061 1.95904 A2 1.89439 0.00000 -0.00070 0.00011 -0.00058 1.89380 A3 1.87379 -0.00001 0.00034 -0.00026 0.00009 1.87388 A4 1.91129 -0.00005 -0.00052 -0.00007 -0.00059 1.91070 A5 1.92681 -0.00001 -0.00012 0.00013 0.00000 1.92681 A6 1.89774 -0.00000 0.00043 0.00006 0.00049 1.89822 A7 2.14731 0.00002 0.00017 0.00018 0.00038 2.14768 A8 1.97456 0.00005 0.00022 -0.00023 0.00002 1.97459 A9 2.16088 -0.00007 -0.00027 0.00005 -0.00019 2.16069 A10 2.19047 -0.00006 0.00008 -0.00001 0.00007 2.19053 A11 1.94759 0.00008 0.00021 -0.00018 0.00002 1.94762 A12 2.14480 -0.00002 -0.00031 0.00020 -0.00011 2.14468 A13 1.91131 0.00023 0.00497 -0.00005 0.00492 1.91623 A14 1.94986 -0.00030 -0.00438 -0.00017 -0.00454 1.94531 A15 1.89639 0.00002 -0.00071 0.00012 -0.00059 1.89580 A16 1.91080 0.00010 0.00035 0.00019 0.00054 1.91134 A17 1.89890 -0.00008 -0.00490 0.00029 -0.00462 1.89428 A18 1.89583 0.00003 0.00459 -0.00037 0.00422 1.90006 A19 1.86660 -0.00006 -0.00061 0.00024 -0.00037 1.86623 A20 1.85216 0.00007 -0.00008 0.00014 0.00006 1.85221 A21 1.85673 0.00005 0.00062 0.00015 0.00078 1.85751 D1 -2.26098 -0.00000 0.00194 -0.00033 0.00160 -2.25938 D2 0.90756 0.00004 0.00309 -0.00042 0.00267 0.91022 D3 1.90760 0.00001 0.00269 -0.00034 0.00236 1.90996 D4 -1.20705 0.00005 0.00384 -0.00042 0.00342 -1.20363 D5 -0.14090 0.00002 0.00236 -0.00033 0.00204 -0.13886 D6 3.02764 0.00006 0.00351 -0.00041 0.00310 3.03074 D7 3.11098 0.00002 0.00514 0.00031 0.00545 3.11643 D8 0.99103 -0.00007 0.00420 0.00021 0.00441 0.99544 D9 -1.10024 0.00006 0.00167 0.00070 0.00237 -1.09787 D10 -1.06735 0.00003 0.00428 0.00042 0.00471 -1.06264 D11 3.09589 -0.00005 0.00335 0.00032 0.00367 3.09955 D12 1.00462 0.00007 0.00082 0.00081 0.00162 1.00624 D13 1.02157 -0.00001 0.00440 0.00053 0.00494 1.02650 D14 -1.09839 -0.00009 0.00346 0.00043 0.00390 -1.09449 D15 3.09353 0.00003 0.00093 0.00092 0.00185 3.09538 D16 -1.92066 0.00006 -0.02930 0.00054 -0.02876 -1.94942 D17 0.22267 -0.00010 -0.03128 0.00043 -0.03086 0.19181 D18 2.29211 -0.00005 -0.02840 0.00025 -0.02816 2.26395 D19 1.19032 0.00021 -0.02073 0.00058 -0.02013 1.17018 D20 -2.94954 0.00005 -0.02271 0.00047 -0.02224 -2.97178 D21 -0.88010 0.00010 -0.01983 0.00029 -0.01954 -0.89964 D22 -3.10728 -0.00012 -0.00968 0.00050 -0.00916 -3.11644 D23 0.00342 0.00004 -0.00098 0.00054 -0.00046 0.00296 D24 -3.13139 0.00000 -0.00106 0.00092 -0.00015 -3.13153 D25 0.03633 0.00004 0.00004 0.00084 0.00088 0.03720 D26 1.77022 0.00020 0.06289 0.00025 0.06315 1.83337 D27 -0.35002 0.00004 0.05927 0.00029 0.05956 -0.29046 D28 -2.42137 0.00007 0.06230 0.00006 0.06235 -2.35902 Item Value Threshold Converged? Maximum Force 0.000298 0.002500 YES RMS Force 0.000106 0.001667 YES Maximum Displacement 0.057322 0.010000 NO RMS Displacement 0.013103 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.510829 0.000000 3 C 1.515238 3.870945 0.000000 4 C 1.545788 1.523235 2.541416 0.000000 5 O 3.402726 1.213291 4.716325 2.410046 0.000000 6 O 2.425412 4.814568 1.208273 3.557423 5.509143 7 O 2.979274 1.345853 4.378845 2.396355 2.258337 8 O 2.377076 4.289489 1.356971 2.860491 5.260122 9 O 2.440944 2.393619 2.935984 1.406447 2.681861 10 H 1.096845 2.751871 2.134035 2.173262 3.805056 11 H 1.092858 2.747486 2.116308 2.182061 3.328893 12 H 2.161880 2.141006 2.795941 1.096347 3.143899 13 H 3.824093 1.878816 5.277716 3.227619 2.306256 14 H 3.206341 5.220259 1.878434 3.753793 6.138113 15 H 2.948864 2.272303 3.688146 1.924864 2.099885 6 7 8 9 10 6 O 0.000000 7 O 5.401880 0.000000 8 O 2.254232 4.656647 0.000000 9 O 3.664529 3.589242 3.303533 0.000000 10 H 3.051257 2.686843 2.704461 3.372370 0.000000 11 H 2.547779 3.347695 3.282535 2.737257 1.780008 12 H 3.952066 2.602813 2.571707 2.043826 2.472590 13 H 6.244699 0.976426 5.623189 4.266645 3.535579 14 H 2.285489 5.630232 0.975611 3.977418 3.564850 15 H 4.307324 3.605163 4.221132 0.975282 3.843819 11 12 13 14 15 11 H 0.000000 12 H 3.072220 0.000000 13 H 4.008872 3.507227 0.000000 14 H 3.980437 3.482125 6.594869 0.000000 15 H 2.945631 2.734256 4.089512 4.905922 0.000000 Framework group C1[X(C4H6O5)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.526811 -0.461086 -0.587478 2 6 0 -1.888252 -0.103478 -0.001089 3 6 0 1.974724 -0.186846 -0.234937 4 6 0 -0.452647 0.175503 0.424885 5 8 0 -2.642378 0.762419 -0.392996 6 8 0 2.810284 0.250286 -0.990370 7 8 0 -2.219506 -1.405578 0.077168 8 8 0 2.248897 -0.527061 1.049762 9 8 0 -0.254868 1.564101 0.528677 10 1 0 0.373861 -1.546960 -0.611008 11 1 0 0.353371 -0.059927 -1.589141 12 1 0 -0.285838 -0.280770 1.407720 13 1 0 -3.141166 -1.483748 -0.235626 14 1 0 3.189497 -0.310894 1.192457 15 1 0 -0.992971 1.984412 0.049389 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3379385 0.8876272 0.8239351 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 464.1841560711 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -532.168088206 A.U. after 11 cycles Convg = 0.6682D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000089768 RMS 0.000024688 Step number 20 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.39D-01 RLast= 1.25D-01 DXMaxT set to 3.75D-01 Eigenvalues --- 0.00099 0.00171 0.00355 0.00895 0.03758 Eigenvalues --- 0.03869 0.04013 0.04289 0.04419 0.05437 Eigenvalues --- 0.05700 0.05924 0.08119 0.09371 0.13123 Eigenvalues --- 0.16030 0.16855 0.17045 0.18057 0.19129 Eigenvalues --- 0.20707 0.23960 0.25436 0.25608 0.26880 Eigenvalues --- 0.31184 0.34275 0.34373 0.34437 0.36614 Eigenvalues --- 0.39383 0.42996 0.51528 0.55990 0.75509 Eigenvalues --- 0.76919 0.91472 0.94335 1.036921000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.497 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.87642 0.12770 0.21580 -0.46408 0.20571 DIIS coeff's: 0.21531 -0.06475 -0.06324 -0.05295 0.05090 DIIS coeff's: -0.02131 -0.05159 0.06150 -0.03543 Cosine: 0.609 > 0.500 Length: 2.509 GDIIS step was calculated using 14 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00802913 RMS(Int)= 0.00006794 Iteration 2 RMS(Cart)= 0.00006946 RMS(Int)= 0.00001051 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001051 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86339 0.00005 0.00011 0.00007 0.00019 2.86357 R2 2.92112 -0.00002 0.00047 0.00004 0.00051 2.92163 R3 2.07274 -0.00002 0.00005 0.00001 0.00006 2.07280 R4 2.06520 0.00001 0.00001 -0.00003 -0.00002 2.06519 R5 2.87850 0.00001 -0.00022 -0.00005 -0.00027 2.87823 R6 2.29279 -0.00003 0.00014 -0.00010 0.00004 2.29283 R7 2.54329 -0.00003 -0.00019 0.00002 -0.00017 2.54312 R8 2.28330 -0.00003 -0.00001 -0.00004 -0.00005 2.28325 R9 2.56430 -0.00006 -0.00021 0.00004 -0.00017 2.56413 R10 2.65780 0.00004 -0.00013 -0.00003 -0.00016 2.65764 R11 2.07180 -0.00001 -0.00017 -0.00006 -0.00024 2.07156 R12 1.84518 0.00002 0.00001 0.00002 0.00003 1.84521 R13 1.84364 0.00001 -0.00002 0.00003 0.00002 1.84365 R14 1.84302 0.00000 0.00021 -0.00008 0.00012 1.84314 A1 1.95904 -0.00001 -0.00089 0.00007 -0.00083 1.95822 A2 1.89380 -0.00000 0.00031 -0.00001 0.00029 1.89409 A3 1.87388 0.00001 -0.00002 -0.00008 -0.00010 1.87377 A4 1.91070 0.00002 0.00001 0.00003 0.00003 1.91073 A5 1.92681 -0.00001 0.00028 -0.00003 0.00024 1.92705 A6 1.89822 -0.00000 0.00039 0.00002 0.00040 1.89863 A7 2.14768 -0.00008 0.00014 -0.00008 0.00005 2.14774 A8 1.97459 0.00009 -0.00028 0.00002 -0.00026 1.97433 A9 2.16069 -0.00001 0.00013 0.00006 0.00018 2.16088 A10 2.19053 -0.00002 0.00014 0.00006 0.00019 2.19073 A11 1.94762 0.00002 -0.00031 -0.00002 -0.00034 1.94728 A12 2.14468 0.00000 0.00018 -0.00004 0.00014 2.14483 A13 1.91623 0.00005 -0.00154 0.00003 -0.00151 1.91472 A14 1.94531 0.00000 0.00115 -0.00003 0.00114 1.94646 A15 1.89580 -0.00002 -0.00021 0.00006 -0.00014 1.89565 A16 1.91134 -0.00004 0.00035 -0.00014 0.00024 1.91158 A17 1.89428 0.00001 0.00106 0.00001 0.00104 1.89532 A18 1.90006 0.00000 -0.00083 0.00008 -0.00076 1.89930 A19 1.86623 0.00001 0.00027 -0.00010 0.00018 1.86640 A20 1.85221 0.00002 0.00033 -0.00009 0.00024 1.85246 A21 1.85751 -0.00001 -0.00039 0.00021 -0.00018 1.85733 D1 -2.25938 0.00001 0.00729 -0.00006 0.00722 -2.25215 D2 0.91022 0.00001 0.00731 0.00012 0.00742 0.91764 D3 1.90996 -0.00000 0.00764 -0.00014 0.00751 1.91747 D4 -1.20363 -0.00000 0.00765 0.00005 0.00771 -1.19592 D5 -0.13886 -0.00000 0.00706 -0.00012 0.00695 -0.13191 D6 3.03074 0.00000 0.00707 0.00007 0.00715 3.03789 D7 3.11643 -0.00002 -0.00469 -0.00039 -0.00510 3.11133 D8 0.99544 -0.00000 -0.00492 -0.00022 -0.00513 0.99031 D9 -1.09787 0.00000 -0.00448 -0.00033 -0.00481 -1.10268 D10 -1.06264 -0.00002 -0.00491 -0.00033 -0.00526 -1.06790 D11 3.09955 -0.00000 -0.00514 -0.00016 -0.00529 3.09426 D12 1.00624 0.00000 -0.00471 -0.00027 -0.00496 1.00128 D13 1.02650 -0.00002 -0.00426 -0.00031 -0.00459 1.02191 D14 -1.09449 0.00000 -0.00449 -0.00014 -0.00462 -1.09911 D15 3.09538 0.00001 -0.00405 -0.00025 -0.00429 3.09109 D16 -1.94942 0.00002 0.01665 0.00020 0.01684 -1.93258 D17 0.19181 0.00003 0.01736 0.00009 0.01744 0.20925 D18 2.26395 0.00001 0.01715 0.00011 0.01727 2.28122 D19 1.17018 0.00001 0.01564 0.00018 0.01582 1.18600 D20 -2.97178 0.00002 0.01635 0.00007 0.01642 -2.95536 D21 -0.89964 0.00000 0.01614 0.00009 0.01625 -0.88339 D22 -3.11644 0.00001 0.00128 0.00018 0.00147 -3.11497 D23 0.00296 0.00001 0.00029 0.00016 0.00044 0.00340 D24 -3.13153 0.00001 0.00042 0.00027 0.00069 -3.13084 D25 0.03720 0.00002 0.00043 0.00045 0.00088 0.03809 D26 1.83337 0.00001 -0.02246 -0.00009 -0.02253 1.81084 D27 -0.29046 -0.00003 -0.02151 -0.00002 -0.02155 -0.31201 D28 -2.35902 -0.00001 -0.02250 0.00001 -0.02249 -2.38151 Item Value Threshold Converged? Maximum Force 0.000090 0.002500 YES RMS Force 0.000025 0.001667 YES Maximum Displacement 0.027727 0.010000 NO RMS Displacement 0.008042 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.509604 0.000000 3 C 1.515338 3.869673 0.000000 4 C 1.546058 1.523092 2.541017 0.000000 5 O 3.394709 1.213313 4.708524 2.409970 0.000000 6 O 2.425599 4.810658 1.208245 3.554912 5.495334 7 O 2.986208 1.345761 4.385093 2.395954 2.258385 8 O 2.376813 4.291907 1.356880 2.863068 5.260837 9 O 2.442052 2.393632 2.933855 1.406362 2.683794 10 H 1.096876 2.752900 2.134356 2.173548 3.799856 11 H 1.092849 2.744086 2.116310 2.182471 3.314527 12 H 2.161918 2.141554 2.797431 1.096222 3.148837 13 H 3.827822 1.878867 5.281489 3.227361 2.306531 14 H 3.206295 5.221594 1.878525 3.755070 6.137010 15 H 2.939867 2.276049 3.674601 1.924710 2.105836 6 7 8 9 10 6 O 0.000000 7 O 5.408933 0.000000 8 O 2.254214 4.660688 0.000000 9 O 3.658624 3.587664 3.305115 0.000000 10 H 3.054016 2.697647 2.700934 3.373105 0.000000 11 H 2.547568 3.355200 3.282582 2.740817 1.780283 12 H 3.952158 2.597017 2.576483 2.043117 2.470876 13 H 6.248511 0.976444 5.626551 4.265846 3.542721 14 H 2.285768 5.634328 0.975619 3.976637 3.562699 15 H 4.285453 3.608355 4.217547 0.975347 3.838291 11 12 13 14 15 11 H 0.000000 12 H 3.072277 0.000000 13 H 4.012028 3.503801 0.000000 14 H 3.980700 3.485823 6.598188 0.000000 15 H 2.933446 2.739187 4.094040 4.898843 0.000000 Framework group C1[X(C4H6O5)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.525489 -0.454965 -0.593407 2 6 0 -1.888007 -0.101316 -0.003423 3 6 0 1.973616 -0.183974 -0.238807 4 6 0 -0.452655 0.167644 0.429281 5 8 0 -2.634522 0.769891 -0.398192 6 8 0 2.806311 0.270597 -0.987033 7 8 0 -2.227673 -1.401360 0.071326 8 8 0 2.251423 -0.549718 1.037977 9 8 0 -0.252183 1.553754 0.557198 10 1 0 0.373213 -1.540568 -0.631032 11 1 0 0.350572 -0.040372 -1.589316 12 1 0 -0.287119 -0.305119 1.404368 13 1 0 -3.147982 -1.473665 -0.246869 14 1 0 3.191586 -0.333520 1.183529 15 1 0 -0.977768 1.983598 0.067236 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3358416 0.8878341 0.8245289 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 464.1935278697 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -532.168087763 A.U. after 11 cycles Convg = 0.7465D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000111357 RMS 0.000038114 Step number 21 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-3.74D+01 RLast= 6.08D-02 DXMaxT set to 1.88D-01 Eigenvalues --- 0.00092 0.00193 0.00352 0.00893 0.03639 Eigenvalues --- 0.03859 0.04008 0.04315 0.04426 0.05429 Eigenvalues --- 0.05713 0.05933 0.08105 0.09291 0.13113 Eigenvalues --- 0.15976 0.16496 0.17068 0.17999 0.19196 Eigenvalues --- 0.20831 0.23943 0.25328 0.25615 0.26638 Eigenvalues --- 0.30803 0.34340 0.34382 0.34417 0.36520 Eigenvalues --- 0.38965 0.42924 0.51447 0.55875 0.74726 Eigenvalues --- 0.76922 0.91446 0.94331 1.035821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.322 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.89460 0.22243 -0.14391 0.05857 0.07993 DIIS coeff's: -0.08850 -0.04160 0.10994 -0.06269 -0.01251 DIIS coeff's: 0.00557 -0.01296 -0.01717 0.00830 Cosine: 0.546 > 0.500 Length: 1.735 GDIIS step was calculated using 14 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00223664 RMS(Int)= 0.00000781 Iteration 2 RMS(Cart)= 0.00000457 RMS(Int)= 0.00000718 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000718 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86357 0.00000 0.00009 -0.00004 0.00005 2.86362 R2 2.92163 0.00000 0.00004 -0.00015 -0.00011 2.92151 R3 2.07280 -0.00003 -0.00007 0.00002 -0.00005 2.07274 R4 2.06519 0.00003 0.00006 0.00002 0.00008 2.06527 R5 2.87823 0.00007 0.00026 -0.00000 0.00026 2.87849 R6 2.29283 -0.00011 -0.00001 -0.00005 -0.00006 2.29277 R7 2.54312 0.00006 -0.00009 0.00005 -0.00004 2.54308 R8 2.28325 -0.00001 0.00003 -0.00001 0.00002 2.28327 R9 2.56413 -0.00001 -0.00022 0.00007 -0.00015 2.56398 R10 2.65764 0.00005 0.00019 0.00009 0.00027 2.65791 R11 2.07156 -0.00007 -0.00021 0.00002 -0.00020 2.07136 R12 1.84521 0.00002 0.00008 -0.00001 0.00006 1.84527 R13 1.84365 0.00000 0.00007 -0.00003 0.00004 1.84369 R14 1.84314 -0.00007 -0.00006 -0.00002 -0.00008 1.84306 A1 1.95822 -0.00003 0.00008 -0.00002 0.00005 1.95827 A2 1.89409 0.00001 0.00019 -0.00008 0.00011 1.89419 A3 1.87377 0.00003 0.00003 0.00011 0.00014 1.87392 A4 1.91073 0.00001 0.00023 -0.00006 0.00017 1.91090 A5 1.92705 -0.00001 -0.00011 -0.00002 -0.00013 1.92692 A6 1.89863 -0.00002 -0.00042 0.00008 -0.00035 1.89828 A7 2.14774 -0.00010 -0.00038 -0.00008 -0.00049 2.14725 A8 1.97433 0.00011 0.00048 0.00007 0.00053 1.97485 A9 2.16088 -0.00001 -0.00004 0.00000 -0.00007 2.16081 A10 2.19073 -0.00003 -0.00025 0.00004 -0.00021 2.19052 A11 1.94728 0.00001 0.00022 -0.00005 0.00017 1.94745 A12 2.14483 0.00002 0.00005 0.00001 0.00005 2.14488 A13 1.91472 0.00003 0.00026 -0.00005 0.00022 1.91495 A14 1.94646 0.00001 0.00004 -0.00007 -0.00004 1.94642 A15 1.89565 0.00001 0.00024 0.00007 0.00033 1.89598 A16 1.91158 -0.00005 -0.00035 -0.00015 -0.00049 1.91108 A17 1.89532 0.00004 0.00043 0.00016 0.00060 1.89591 A18 1.89930 -0.00003 -0.00064 0.00004 -0.00060 1.89870 A19 1.86640 -0.00001 -0.00004 -0.00004 -0.00008 1.86632 A20 1.85246 -0.00000 0.00008 -0.00009 -0.00001 1.85245 A21 1.85733 0.00000 -0.00015 0.00009 -0.00005 1.85728 D1 -2.25215 0.00002 -0.00255 -0.00004 -0.00260 -2.25475 D2 0.91764 -0.00002 -0.00318 0.00007 -0.00311 0.91454 D3 1.91747 0.00001 -0.00302 0.00010 -0.00291 1.91456 D4 -1.19592 -0.00002 -0.00364 0.00022 -0.00342 -1.19934 D5 -0.13191 0.00001 -0.00262 -0.00001 -0.00263 -0.13454 D6 3.03789 -0.00003 -0.00325 0.00011 -0.00314 3.03474 D7 3.11133 -0.00003 0.00057 -0.00031 0.00025 3.11158 D8 0.99031 0.00001 0.00079 -0.00005 0.00074 0.99105 D9 -1.10268 0.00004 0.00140 -0.00010 0.00130 -1.10138 D10 -1.06790 -0.00002 0.00100 -0.00047 0.00054 -1.06737 D11 3.09426 0.00002 0.00122 -0.00020 0.00103 3.09529 D12 1.00128 0.00004 0.00184 -0.00026 0.00158 1.00286 D13 1.02191 -0.00004 0.00055 -0.00042 0.00013 1.02204 D14 -1.09911 -0.00000 0.00077 -0.00016 0.00062 -1.09849 D15 3.09109 0.00002 0.00139 -0.00022 0.00117 3.09226 D16 -1.93258 0.00002 -0.00333 0.00031 -0.00303 -1.93561 D17 0.20925 0.00002 -0.00335 0.00009 -0.00325 0.20600 D18 2.28122 -0.00002 -0.00406 0.00016 -0.00391 2.27731 D19 1.18600 -0.00003 -0.00449 0.00021 -0.00428 1.18172 D20 -2.95536 -0.00003 -0.00451 0.00000 -0.00450 -2.95986 D21 -0.88339 -0.00007 -0.00522 0.00006 -0.00516 -0.88854 D22 -3.11497 0.00005 0.00124 0.00020 0.00144 -3.11353 D23 0.00340 -0.00000 0.00008 0.00010 0.00017 0.00358 D24 -3.13084 0.00003 0.00038 0.00010 0.00048 -3.13036 D25 0.03809 -0.00001 -0.00023 0.00022 -0.00001 0.03808 D26 1.81084 0.00000 0.00074 -0.00008 0.00066 1.81150 D27 -0.31201 -0.00001 0.00061 0.00012 0.00074 -0.31127 D28 -2.38151 -0.00000 0.00067 -0.00001 0.00065 -2.38086 Item Value Threshold Converged? Maximum Force 0.000111 0.002500 YES RMS Force 0.000038 0.001667 YES Maximum Displacement 0.006911 0.010000 YES RMS Displacement 0.002237 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5153 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5461 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0969 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0928 -DE/DX = 0.0 ! ! R5 R(2,4) 1.5231 -DE/DX = 0.0001 ! ! R6 R(2,5) 1.2133 -DE/DX = -0.0001 ! ! R7 R(2,7) 1.3458 -DE/DX = 0.0001 ! ! R8 R(3,6) 1.2082 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3569 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4064 -DE/DX = 0.0001 ! ! R11 R(4,12) 1.0962 -DE/DX = -0.0001 ! ! R12 R(7,13) 0.9764 -DE/DX = 0.0 ! ! R13 R(8,14) 0.9756 -DE/DX = 0.0 ! ! R14 R(9,15) 0.9753 -DE/DX = -0.0001 ! ! A1 A(3,1,4) 112.1975 -DE/DX = 0.0 ! ! A2 A(3,1,10) 108.5233 -DE/DX = 0.0 ! ! A3 A(3,1,11) 107.3594 -DE/DX = 0.0 ! ! A4 A(4,1,10) 109.4769 -DE/DX = 0.0 ! ! A5 A(4,1,11) 110.412 -DE/DX = 0.0 ! ! A6 A(10,1,11) 108.7833 -DE/DX = 0.0 ! ! A7 A(4,2,5) 123.0563 -DE/DX = -0.0001 ! ! A8 A(4,2,7) 113.1206 -DE/DX = 0.0001 ! ! A9 A(5,2,7) 123.8091 -DE/DX = 0.0 ! ! A10 A(1,3,6) 125.5193 -DE/DX = 0.0 ! ! A11 A(1,3,8) 111.5707 -DE/DX = 0.0 ! ! A12 A(6,3,8) 122.8894 -DE/DX = 0.0 ! ! A13 A(1,4,2) 109.7056 -DE/DX = 0.0 ! ! A14 A(1,4,9) 111.5239 -DE/DX = 0.0 ! ! A15 A(1,4,12) 108.613 -DE/DX = 0.0 ! ! A16 A(2,4,9) 109.5252 -DE/DX = -0.0001 ! ! A17 A(2,4,12) 108.5936 -DE/DX = 0.0 ! ! A18 A(9,4,12) 108.8217 -DE/DX = 0.0 ! ! A19 A(2,7,13) 106.937 -DE/DX = 0.0 ! ! A20 A(3,8,14) 106.1379 -DE/DX = 0.0 ! ! A21 A(4,9,15) 106.4171 -DE/DX = 0.0 ! ! D1 D(4,1,3,6) -129.039 -DE/DX = 0.0 ! ! D2 D(4,1,3,8) 52.5771 -DE/DX = 0.0 ! ! D3 D(10,1,3,6) 109.863 -DE/DX = 0.0 ! ! D4 D(10,1,3,8) -68.521 -DE/DX = 0.0 ! ! D5 D(11,1,3,6) -7.558 -DE/DX = 0.0 ! ! D6 D(11,1,3,8) 174.058 -DE/DX = 0.0 ! ! D7 D(3,1,4,2) 178.2661 -DE/DX = 0.0 ! ! D8 D(3,1,4,9) 56.7404 -DE/DX = 0.0 ! ! D9 D(3,1,4,12) -63.1787 -DE/DX = 0.0 ! ! D10 D(10,1,4,2) -61.1862 -DE/DX = 0.0 ! ! D11 D(10,1,4,9) 177.2882 -DE/DX = 0.0 ! ! D12 D(10,1,4,12) 57.369 -DE/DX = 0.0 ! ! D13 D(11,1,4,2) 58.5513 -DE/DX = 0.0 ! ! D14 D(11,1,4,9) -62.9743 -DE/DX = 0.0 ! ! D15 D(11,1,4,12) 177.1065 -DE/DX = 0.0 ! ! D16 D(5,2,4,1) -110.7285 -DE/DX = 0.0 ! ! D17 D(5,2,4,9) 11.9891 -DE/DX = 0.0 ! ! D18 D(5,2,4,12) 130.7043 -DE/DX = 0.0 ! ! D19 D(7,2,4,1) 67.9528 -DE/DX = 0.0 ! ! D20 D(7,2,4,9) -169.3296 -DE/DX = 0.0 ! ! D21 D(7,2,4,12) -50.6144 -DE/DX = -0.0001 ! ! D22 D(4,2,7,13) -178.4748 -DE/DX = 0.0001 ! ! D23 D(5,2,7,13) 0.195 -DE/DX = 0.0 ! ! D24 D(1,3,8,14) -179.3841 -DE/DX = 0.0 ! ! D25 D(6,3,8,14) 2.1822 -DE/DX = 0.0 ! ! D26 D(1,4,9,15) 103.7535 -DE/DX = 0.0 ! ! D27 D(2,4,9,15) -17.8767 -DE/DX = 0.0 ! ! D28 D(12,4,9,15) -136.4505 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.509604 0.000000 3 C 1.515338 3.869673 0.000000 4 C 1.546058 1.523092 2.541017 0.000000 5 O 3.394709 1.213313 4.708524 2.409970 0.000000 6 O 2.425599 4.810658 1.208245 3.554912 5.495334 7 O 2.986208 1.345761 4.385093 2.395954 2.258385 8 O 2.376813 4.291907 1.356880 2.863068 5.260837 9 O 2.442052 2.393632 2.933855 1.406362 2.683794 10 H 1.096876 2.752900 2.134356 2.173548 3.799856 11 H 1.092849 2.744086 2.116310 2.182471 3.314527 12 H 2.161918 2.141554 2.797431 1.096222 3.148837 13 H 3.827822 1.878867 5.281489 3.227361 2.306531 14 H 3.206295 5.221594 1.878525 3.755070 6.137010 15 H 2.939867 2.276049 3.674601 1.924710 2.105836 6 7 8 9 10 6 O 0.000000 7 O 5.408933 0.000000 8 O 2.254214 4.660688 0.000000 9 O 3.658624 3.587664 3.305115 0.000000 10 H 3.054016 2.697647 2.700934 3.373105 0.000000 11 H 2.547568 3.355200 3.282582 2.740817 1.780283 12 H 3.952158 2.597017 2.576483 2.043117 2.470876 13 H 6.248511 0.976444 5.626551 4.265846 3.542721 14 H 2.285768 5.634328 0.975619 3.976637 3.562699 15 H 4.285453 3.608355 4.217547 0.975347 3.838291 11 12 13 14 15 11 H 0.000000 12 H 3.072277 0.000000 13 H 4.012028 3.503801 0.000000 14 H 3.980700 3.485823 6.598188 0.000000 15 H 2.933446 2.739187 4.094040 4.898843 0.000000 Framework group C1[X(C4H6O5)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.525489 -0.454965 -0.593407 2 6 0 -1.888007 -0.101316 -0.003423 3 6 0 1.973616 -0.183974 -0.238807 4 6 0 -0.452655 0.167644 0.429281 5 8 0 -2.634522 0.769891 -0.398192 6 8 0 2.806311 0.270597 -0.987033 7 8 0 -2.227673 -1.401360 0.071326 8 8 0 2.251423 -0.549718 1.037977 9 8 0 -0.252183 1.553754 0.557198 10 1 0 0.373213 -1.540568 -0.631032 11 1 0 0.350572 -0.040372 -1.589316 12 1 0 -0.287119 -0.305119 1.404368 13 1 0 -3.147982 -1.473665 -0.246869 14 1 0 3.191586 -0.333520 1.183529 15 1 0 -0.977768 1.983598 0.067236 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3358416 0.8878341 0.8245289 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22493 -19.20062 -19.16954 -19.15454 -19.14268 Alpha occ. eigenvalues -- -10.34442 -10.32676 -10.26911 -10.21502 -1.13467 Alpha occ. eigenvalues -- -1.10874 -1.05222 -1.02716 -1.01859 -0.80267 Alpha occ. eigenvalues -- -0.71585 -0.62664 -0.61204 -0.55077 -0.51705 Alpha occ. eigenvalues -- -0.50087 -0.49323 -0.47647 -0.46364 -0.45146 Alpha occ. eigenvalues -- -0.43308 -0.41243 -0.39770 -0.38972 -0.35736 Alpha occ. eigenvalues -- -0.34544 -0.32217 -0.30995 -0.28553 -0.27481 Alpha virt. eigenvalues -- -0.02028 0.01153 0.05353 0.07126 0.09991 Alpha virt. eigenvalues -- 0.12669 0.13696 0.15728 0.19409 0.21081 Alpha virt. eigenvalues -- 0.22601 0.23604 0.29938 0.31715 0.35127 Alpha virt. eigenvalues -- 0.37356 0.51606 0.52515 0.53437 0.54795 Alpha virt. eigenvalues -- 0.56591 0.61193 0.63389 0.64690 0.67229 Alpha virt. eigenvalues -- 0.67893 0.69911 0.73633 0.75670 0.77115 Alpha virt. eigenvalues -- 0.78214 0.80973 0.82470 0.86044 0.86830 Alpha virt. eigenvalues -- 0.88319 0.90245 0.91899 0.93512 0.93971 Alpha virt. eigenvalues -- 0.96375 0.98248 1.00764 1.03041 1.04642 Alpha virt. eigenvalues -- 1.06488 1.07442 1.09359 1.15779 1.19743 Alpha virt. eigenvalues -- 1.25453 1.28765 1.34494 1.36721 1.38903 Alpha virt. eigenvalues -- 1.41299 1.48826 1.51040 1.54545 1.60326 Alpha virt. eigenvalues -- 1.61949 1.64843 1.68561 1.69530 1.72867 Alpha virt. eigenvalues -- 1.76404 1.76494 1.78042 1.80102 1.80910 Alpha virt. eigenvalues -- 1.83061 1.83275 1.85730 1.86283 1.89724 Alpha virt. eigenvalues -- 1.94563 1.97134 2.03347 2.05726 2.10615 Alpha virt. eigenvalues -- 2.12836 2.16951 2.26973 2.30134 2.33599 Alpha virt. eigenvalues -- 2.37150 2.40929 2.42336 2.49082 2.50077 Alpha virt. eigenvalues -- 2.55784 2.60912 2.64517 2.65716 2.70134 Alpha virt. eigenvalues -- 2.75162 2.76956 2.84095 2.90285 2.96531 Alpha virt. eigenvalues -- 2.98651 3.05712 3.11780 3.74717 3.81647 Alpha virt. eigenvalues -- 3.92394 4.07652 4.11283 4.22367 4.33095 Alpha virt. eigenvalues -- 4.46902 4.61788 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.360719 2 C 0.551692 3 C 0.589356 4 C 0.081841 5 O -0.465844 6 O -0.451238 7 O -0.556691 8 O -0.563446 9 O -0.626204 10 H 0.187502 11 H 0.180389 12 H 0.186038 13 H 0.420913 14 H 0.413701 15 H 0.412709 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.007172 2 C 0.551692 3 C 0.589356 4 C 0.267880 5 O -0.465844 6 O -0.451238 7 O -0.135778 8 O -0.149745 9 O -0.213494 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1367.5098 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6665 Y= -2.5693 Z= 0.6042 Tot= 3.1215 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C4H6O5\MILO\17-Jan-2007\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\malic_acid_3977\\0,1\C,0.912351715,0.0 40211971,0.0354995716\C,-1.0994332302,1.5363179029,-0.0763061468\C,1.4 440074106,-1.3786454168,0.0146404602\C,-0.6217749417,0.0918976037,-0.1 491104255\O,-1.7619401775,1.9687291573,0.8436039693\O,2.1728205143,-1. 8674598772,0.8451514814\O,-0.6877330079,2.2821900476,-1.1180601419\O,1 .0285102902,-2.0508966462,-1.0883391141\O,-1.2850435684,-0.6723054672, 0.8275787746\H,1.3968848683,0.6057704076,-0.7698008596\H,1.1958817733, 0.4805902441,0.9946641142\H,-0.8687155792,-0.308426269,-1.1392943631\H ,-1.020525573,3.1879187007,-0.9685674633\H,1.4042973369,-2.9483689066, -1.0164988568\H,-1.6516409538,-0.0382342566,1.4716769182\\Version=IA64 L-G03RevC.02\State=1-A\HF=-532.1680878\RMSD=7.465e-09\RMSF=5.833e-05\D ipole=-0.027677,0.8060932,-0.9260936\PG=C01 [X(C4H6O5)]\\@ IT IS BY LOGIC THAT WE PROVE, BUT BY INTUITION THAT WE DISCOVER. -- J.H.POINCARE (1854-1912) Job cpu time: 0 days 0 hours 12 minutes 33.4 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 17 11:42:33 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-21969.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 23211. 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 ------------------------------------------------- --------------- malic_acid_3977 --------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,0.912351715,0.040211971,0.0354995716 C,0,-1.0994332302,1.5363179029,-0.0763061468 C,0,1.4440074106,-1.3786454168,0.0146404602 C,0,-0.6217749417,0.0918976037,-0.1491104255 O,0,-1.7619401775,1.9687291573,0.8436039693 O,0,2.1728205143,-1.8674598772,0.8451514814 O,0,-0.6877330079,2.2821900476,-1.1180601419 O,0,1.0285102902,-2.0508966462,-1.0883391141 O,0,-1.2850435684,-0.6723054672,0.8275787746 H,0,1.3968848683,0.6057704076,-0.7698008596 H,0,1.1958817733,0.4805902441,0.9946641142 H,0,-0.8687155792,-0.308426269,-1.1392943631 H,0,-1.020525573,3.1879187007,-0.9685674633 H,0,1.4042973369,-2.9483689066,-1.0164988568 H,0,-1.6516409538,-0.0382342566,1.4716769182 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.509604 0.000000 3 C 1.515338 3.869673 0.000000 4 C 1.546058 1.523092 2.541017 0.000000 5 O 3.394709 1.213313 4.708524 2.409970 0.000000 6 O 2.425599 4.810658 1.208245 3.554912 5.495334 7 O 2.986208 1.345761 4.385093 2.395954 2.258385 8 O 2.376813 4.291907 1.356880 2.863068 5.260837 9 O 2.442052 2.393632 2.933855 1.406362 2.683794 10 H 1.096876 2.752900 2.134356 2.173548 3.799856 11 H 1.092849 2.744086 2.116310 2.182471 3.314527 12 H 2.161918 2.141554 2.797431 1.096222 3.148837 13 H 3.827822 1.878867 5.281489 3.227361 2.306531 14 H 3.206295 5.221594 1.878525 3.755070 6.137010 15 H 2.939867 2.276049 3.674601 1.924710 2.105836 6 7 8 9 10 6 O 0.000000 7 O 5.408933 0.000000 8 O 2.254214 4.660688 0.000000 9 O 3.658624 3.587664 3.305115 0.000000 10 H 3.054016 2.697647 2.700934 3.373105 0.000000 11 H 2.547568 3.355200 3.282582 2.740817 1.780283 12 H 3.952158 2.597017 2.576483 2.043117 2.470876 13 H 6.248511 0.976444 5.626551 4.265846 3.542721 14 H 2.285768 5.634328 0.975619 3.976637 3.562699 15 H 4.285453 3.608355 4.217547 0.975347 3.838291 11 12 13 14 15 11 H 0.000000 12 H 3.072277 0.000000 13 H 4.012028 3.503801 0.000000 14 H 3.980700 3.485823 6.598188 0.000000 15 H 2.933446 2.739187 4.094040 4.898843 0.000000 Framework group C1[X(C4H6O5)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.525489 -0.454965 -0.593407 2 6 0 -1.888007 -0.101316 -0.003423 3 6 0 1.973616 -0.183974 -0.238807 4 6 0 -0.452655 0.167644 0.429281 5 8 0 -2.634522 0.769891 -0.398192 6 8 0 2.806311 0.270597 -0.987033 7 8 0 -2.227673 -1.401360 0.071326 8 8 0 2.251423 -0.549718 1.037977 9 8 0 -0.252183 1.553754 0.557198 10 1 0 0.373213 -1.540568 -0.631032 11 1 0 0.350572 -0.040372 -1.589316 12 1 0 -0.287119 -0.305119 1.404368 13 1 0 -3.147982 -1.473665 -0.246869 14 1 0 3.191586 -0.333520 1.183529 15 1 0 -0.977768 1.983598 0.067236 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3358416 0.8878341 0.8245289 111 basis functions, 171 primitive gaussians, 111 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 464.1935278697 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RPBE+HF-PBE) = -528.702217010 A.U. after 12 cycles Convg = 0.4272D-08 -V/T = 2.0074 S**2 = 0.0000 NROrb= 111 NOA= 35 NOB= 35 NVA= 76 NVB= 76 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 = 167.0576 Anisotropy = 24.3733 XX= 182.5745 YX= -3.4275 ZX= -1.4669 XY= 5.0223 YY= 157.8569 ZY= 7.6207 XZ= -6.6102 YZ= 6.4449 ZZ= 160.7414 Eigenvalues: 151.7884 166.0780 183.3065 2 C Isotropic = 46.0593 Anisotropy = 92.4615 XX= 32.6373 YX= -50.7107 ZX= -19.4840 XY= -68.0039 YY= 4.3451 ZY= -6.3321 XZ= -16.6752 YZ= -0.2341 ZZ= 101.1956 Eigenvalues: -43.8489 74.3265 107.7003 3 C Isotropic = 54.1560 Anisotropy = 86.5816 XX= 40.9824 YX= -2.5598 ZX= -51.0934 XY= 5.8468 YY= 105.1685 ZY= 21.1557 XZ= -77.5467 YZ= 13.3336 ZZ= 16.3170 Eigenvalues: -38.2825 88.8734 111.8770 4 C Isotropic = 144.3430 Anisotropy = 34.6901 XX= 136.7839 YX= 16.6418 ZX= -8.5551 XY= 8.9288 YY= 160.8362 ZY= 7.0918 XZ= -8.1237 YZ= 12.3358 ZZ= 135.4090 Eigenvalues: 121.3462 144.2132 167.4697 5 O Isotropic = -39.6353 Anisotropy = 563.5180 XX= -129.5209 YX= 7.1573 ZX= -161.8634 XY= -10.4740 YY= -265.6306 ZY= 82.6488 XZ= -140.9518 YZ= 75.6776 ZZ= 276.2455 Eigenvalues: -280.4836 -174.4657 336.0434 6 O Isotropic = -85.2721 Anisotropy = 543.6262 XX= -190.3973 YX= -108.7955 ZX= -4.8832 XY= -124.9799 YY= 187.3805 ZY= 179.8702 XZ= 9.1258 YZ= 179.4281 ZZ= -252.7996 Eigenvalues: -330.9738 -201.9879 277.1453 7 O Isotropic = 170.9973 Anisotropy = 148.5602 XX= 65.7643 YX= 5.9825 ZX= -54.7254 XY= 130.0572 YY= 247.2857 ZY= 38.2164 XZ= -62.7811 YZ= -3.7500 ZZ= 199.9419 Eigenvalues: 22.0551 220.8995 270.0374 8 O Isotropic = 162.1440 Anisotropy = 171.8824 XX= 42.1914 YX= -41.0172 ZX= -0.2797 XY= -78.8199 YY= 190.0021 ZY= -27.8403 XZ= 118.6064 YZ= 11.5657 ZZ= 254.2385 Eigenvalues: 9.2887 200.4111 276.7322 9 O Isotropic = 319.1133 Anisotropy = 66.5375 XX= 345.3173 YX= -29.2295 ZX= 31.6659 XY= -13.2854 YY= 314.9192 ZY= 1.8849 XZ= 18.9891 YZ= 3.2322 ZZ= 297.1036 Eigenvalues: 282.1527 311.7157 363.4717 10 H Isotropic = 29.1171 Anisotropy = 6.8097 XX= 29.1635 YX= 0.6996 ZX= -0.0932 XY= 0.6496 YY= 32.9564 ZY= 1.8706 XZ= -0.4588 YZ= 2.7019 ZZ= 25.2314 Eigenvalues: 24.5623 29.1321 33.6569 11 H Isotropic = 29.6850 Anisotropy = 6.3677 XX= 29.9602 YX= -0.3475 ZX= 0.9822 XY= -0.3430 YY= 25.3529 ZY= -0.2517 XZ= -1.8996 YZ= -1.9778 ZZ= 33.7420 Eigenvalues: 25.1734 29.9515 33.9302 12 H Isotropic = 27.1600 Anisotropy = 6.4935 XX= 25.0196 YX= 0.3904 ZX= -1.3291 XY= -0.4589 YY= 26.7994 ZY= -3.4045 XZ= 1.2488 YZ= -2.4513 ZZ= 29.6608 Eigenvalues: 24.9397 25.0512 31.4889 13 H Isotropic = 26.3454 Anisotropy = 13.6154 XX= 31.3291 YX= 4.8389 ZX= 1.4440 XY= 8.0770 YY= 23.4607 ZY= 2.6956 XZ= 1.4705 YZ= 1.3993 ZZ= 24.2464 Eigenvalues: 19.5686 24.0453 35.4224 14 H Isotropic = 26.4844 Anisotropy = 13.2733 XX= 31.1637 YX= -0.5205 ZX= 5.1814 XY= -1.2995 YY= 24.1125 ZY= 1.3885 XZ= 8.4525 YZ= 2.2912 ZZ= 24.1772 Eigenvalues: 19.1654 24.9546 35.3333 15 H Isotropic = 30.2358 Anisotropy = 18.5944 XX= 33.8742 YX= -5.6163 ZX= 7.2424 XY= -6.0533 YY= 32.6540 ZY= -3.9183 XZ= 6.9065 YZ= -4.2719 ZZ= 24.1793 Eigenvalues: 20.3641 27.7112 42.6321 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19013 -19.16395 -19.14066 -19.11266 -19.11098 Alpha occ. eigenvalues -- -10.33265 -10.31329 -10.25547 -10.20171 -1.17562 Alpha occ. eigenvalues -- -1.14794 -1.08915 -1.05782 -1.05673 -0.82750 Alpha occ. eigenvalues -- -0.73825 -0.64000 -0.62501 -0.56795 -0.52343 Alpha occ. eigenvalues -- -0.52064 -0.49854 -0.48225 -0.47368 -0.46286 Alpha occ. eigenvalues -- -0.43316 -0.42101 -0.39739 -0.39053 -0.34982 Alpha occ. eigenvalues -- -0.34548 -0.32157 -0.31529 -0.28245 -0.27538 Alpha virt. eigenvalues -- -0.00689 0.02787 0.09536 0.11297 0.13754 Alpha virt. eigenvalues -- 0.16078 0.17553 0.19386 0.22528 0.24702 Alpha virt. eigenvalues -- 0.25158 0.27067 0.33634 0.35809 0.42265 Alpha virt. eigenvalues -- 0.44880 0.67970 0.70632 0.71490 0.73842 Alpha virt. eigenvalues -- 0.75376 0.78127 0.80553 0.83415 0.84983 Alpha virt. eigenvalues -- 0.87158 0.93011 0.95980 0.97722 1.00153 Alpha virt. eigenvalues -- 1.01020 1.03381 1.09912 1.22423 1.30331 Alpha virt. eigenvalues -- 1.42802 1.43280 1.46368 1.52290 1.53797 Alpha virt. eigenvalues -- 1.56595 1.57108 1.59122 1.61758 1.62460 Alpha virt. eigenvalues -- 1.64263 1.65809 1.67200 1.73195 1.74683 Alpha virt. eigenvalues -- 1.81572 1.94206 2.02301 2.04548 2.05592 Alpha virt. eigenvalues -- 2.07486 2.12439 2.19000 2.23468 2.24553 Alpha virt. eigenvalues -- 2.32460 2.35562 2.43162 2.46080 2.54910 Alpha virt. eigenvalues -- 2.58567 2.65825 2.75349 2.78021 2.82251 Alpha virt. eigenvalues -- 2.84856 3.13227 3.15146 3.26802 3.32917 Alpha virt. eigenvalues -- 3.57738 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.382250 2 C 0.637171 3 C 0.659937 4 C 0.014382 5 O -0.494615 6 O -0.488393 7 O -0.468260 8 O -0.472485 9 O -0.483661 10 H 0.207883 11 H 0.201291 12 H 0.222886 13 H 0.293457 14 H 0.286472 15 H 0.266184 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.026924 2 C 0.637171 3 C 0.659937 4 C 0.237268 5 O -0.494615 6 O -0.488393 7 O -0.174803 8 O -0.186013 9 O -0.217477 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1366.9314 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6928 Y= -2.4873 Z= 0.4443 Tot= 3.0414 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C4H6O5\MILO\17-Jan-2007\0\\#T P BE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\malic_acid_3977\\0,1\C, 0,0.912351715,0.040211971,0.0354995716\C,0,-1.0994332302,1.5363179029, -0.0763061468\C,0,1.4440074106,-1.3786454168,0.0146404602\C,0,-0.62177 49417,0.0918976037,-0.1491104255\O,0,-1.7619401775,1.9687291573,0.8436 039693\O,0,2.1728205143,-1.8674598772,0.8451514814\O,0,-0.6877330079,2 .2821900476,-1.1180601419\O,0,1.0285102902,-2.0508966462,-1.0883391141 \O,0,-1.2850435684,-0.6723054672,0.8275787746\H,0,1.3968848683,0.60577 04076,-0.7698008596\H,0,1.1958817733,0.4805902441,0.9946641142\H,0,-0. 8687155792,-0.308426269,-1.1392943631\H,0,-1.020525573,3.1879187007,-0 .9685674633\H,0,1.4042973369,-2.9483689066,-1.0164988568\H,0,-1.651640 9538,-0.0382342566,1.4716769182\\Version=IA64L-G03RevC.02\State=1-A\HF =-528.702217\RMSD=4.272e-09\Dipole=-0.0124276,0.8309527,-0.8608885\PG= C01 [X(C4H6O5)]\\@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 24.5 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 17 11:42:58 2007.