Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-29757.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 29758. 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 21-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ----------------- L_malic_acid_3449 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.915 -0.0185 0.0262 C -1.1568 1.4516 0.0217 C 1.4143 -1.3781 0.0382 C -0.6362 0.0951 0.0025 O -2.3642 1.6471 0.0419 O 2.1168 -1.8066 -0.865 O -0.4299 2.4399 0.0251 O 1.1344 -2.1315 0.9627 O -1.1316 -0.5817 -1.1547 H -1.0353 -0.4202 0.882 H 1.3041 0.484 0.9165 H 1.3164 0.5192 -0.839 H -0.7575 3.2563 0.0396 H 1.4187 -2.9644 0.9703 H -2.1082 -0.592 -1.0679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4484 estimate D2E/DX2 ! ! R2 R(1,4) 1.5555 estimate D2E/DX2 ! ! R3 R(1,11) 1.0939 estimate D2E/DX2 ! ! R4 R(1,12) 1.0949 estimate D2E/DX2 ! ! R5 R(2,4) 1.4531 estimate D2E/DX2 ! ! R6 R(2,5) 1.2233 estimate D2E/DX2 ! ! R7 R(2,7) 1.2268 estimate D2E/DX2 ! ! R8 R(3,6) 1.2218 estimate D2E/DX2 ! ! R9 R(3,8) 1.225 estimate D2E/DX2 ! ! R10 R(4,9) 1.4292 estimate D2E/DX2 ! ! R11 R(4,10) 1.0947 estimate D2E/DX2 ! ! R12 R(7,13) 0.8798 estimate D2E/DX2 ! ! R13 R(8,14) 0.8801 estimate D2E/DX2 ! ! R14 R(9,15) 0.9805 estimate D2E/DX2 ! ! A1 A(3,1,4) 114.3578 estimate D2E/DX2 ! ! A2 A(3,1,11) 107.5684 estimate D2E/DX2 ! ! A3 A(3,1,12) 109.9467 estimate D2E/DX2 ! ! A4 A(4,1,11) 109.4857 estimate D2E/DX2 ! ! A5 A(4,1,12) 108.5228 estimate D2E/DX2 ! ! A6 A(11,1,12) 106.6872 estimate D2E/DX2 ! ! A7 A(4,2,5) 120.2003 estimate D2E/DX2 ! ! A8 A(4,2,7) 122.6686 estimate D2E/DX2 ! ! A9 A(5,2,7) 117.1302 estimate D2E/DX2 ! ! A10 A(1,3,6) 121.4171 estimate D2E/DX2 ! ! A11 A(1,3,8) 120.317 estimate D2E/DX2 ! ! A12 A(6,3,8) 118.2655 estimate D2E/DX2 ! ! A13 A(1,4,2) 115.1662 estimate D2E/DX2 ! ! A14 A(1,4,9) 108.8697 estimate D2E/DX2 ! ! A15 A(1,4,10) 108.4783 estimate D2E/DX2 ! ! A16 A(2,4,9) 109.183 estimate D2E/DX2 ! ! A17 A(2,4,10) 107.3497 estimate D2E/DX2 ! ! A18 A(9,4,10) 107.5318 estimate D2E/DX2 ! ! A19 A(2,7,13) 121.7991 estimate D2E/DX2 ! ! A20 A(3,8,14) 120.9793 estimate D2E/DX2 ! ! A21 A(4,9,15) 106.1734 estimate D2E/DX2 ! ! D1 D(4,1,3,6) 118.6472 estimate D2E/DX2 ! ! D2 D(4,1,3,8) -61.1356 estimate D2E/DX2 ! ! D3 D(11,1,3,6) -119.5215 estimate D2E/DX2 ! ! D4 D(11,1,3,8) 60.6957 estimate D2E/DX2 ! ! D5 D(12,1,3,6) -3.7158 estimate D2E/DX2 ! ! D6 D(12,1,3,8) 176.5014 estimate D2E/DX2 ! ! D7 D(3,1,4,2) 178.6273 estimate D2E/DX2 ! ! D8 D(3,1,4,9) -58.3992 estimate D2E/DX2 ! ! D9 D(3,1,4,10) 58.3359 estimate D2E/DX2 ! ! D10 D(11,1,4,2) 57.8527 estimate D2E/DX2 ! ! D11 D(11,1,4,9) -179.1737 estimate D2E/DX2 ! ! D12 D(11,1,4,10) -62.4387 estimate D2E/DX2 ! ! D13 D(12,1,4,2) -58.2373 estimate D2E/DX2 ! ! D14 D(12,1,4,9) 64.7363 estimate D2E/DX2 ! ! D15 D(12,1,4,10) -178.5287 estimate D2E/DX2 ! ! D16 D(5,2,4,1) -178.0254 estimate D2E/DX2 ! ! D17 D(5,2,4,9) 59.1681 estimate D2E/DX2 ! ! D18 D(5,2,4,10) -57.1171 estimate D2E/DX2 ! ! D19 D(7,2,4,1) 1.6173 estimate D2E/DX2 ! ! D20 D(7,2,4,9) -121.1892 estimate D2E/DX2 ! ! D21 D(7,2,4,10) 122.5256 estimate D2E/DX2 ! ! D22 D(4,2,7,13) -179.7849 estimate D2E/DX2 ! ! D23 D(5,2,7,13) -0.1318 estimate D2E/DX2 ! ! D24 D(1,3,8,14) 178.6745 estimate D2E/DX2 ! ! D25 D(6,3,8,14) -1.115 estimate D2E/DX2 ! ! D26 D(1,4,9,15) 172.5044 estimate D2E/DX2 ! ! D27 D(2,4,9,15) -61.0026 estimate D2E/DX2 ! ! D28 D(10,4,9,15) 55.1665 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 2.540388 0.000000 3 C 1.448432 3.823353 0.000000 4 C 1.555535 1.453095 2.525103 0.000000 5 O 3.677992 1.223292 4.840342 2.322981 0.000000 6 O 2.331494 4.703037 1.221838 3.456592 5.729736 7 O 2.802229 1.226838 4.240091 2.353966 2.090534 8 O 2.321624 4.355879 1.225013 3.002458 5.231242 9 O 2.429051 2.349226 2.922135 1.429193 2.814019 10 H 2.167355 2.063617 2.762266 1.094685 2.597205 11 H 1.093864 2.791585 2.061788 2.179771 3.946410 12 H 1.094904 2.779729 2.092561 2.168094 3.949045 13 H 3.677193 1.848433 5.118045 3.163744 2.273987 14 H 3.134225 5.199432 1.839885 3.810484 6.036405 15 H 3.265838 2.503735 3.774840 1.945417 2.512123 6 7 8 9 10 6 O 0.000000 7 O 5.030976 0.000000 8 O 2.100275 4.921771 0.000000 9 O 3.483735 3.318792 3.466990 0.000000 10 H 3.861327 3.046467 2.764536 2.045361 0.000000 11 H 3.013482 2.761683 2.621407 3.370196 2.508298 12 H 2.459809 2.735931 3.210211 2.702656 3.061831 13 H 5.891762 0.879796 5.784444 4.036898 3.781992 14 H 2.279511 5.789403 0.880117 4.086186 3.535939 15 H 4.400801 3.633697 4.124058 0.980504 2.232205 11 12 13 14 15 11 H 0.000000 12 H 1.755896 0.000000 13 H 3.564379 3.544674 0.000000 14 H 3.450723 3.926767 6.655761 0.000000 15 H 4.091382 3.607637 4.226152 4.713975 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 -0.600840 -0.736190 -0.052428 2 6 0 1.859027 -0.126687 0.124011 3 6 0 -1.961502 -0.248746 0.042198 4 6 0 0.487556 0.349706 0.184029 5 8 0 2.787251 0.642372 0.332316 6 8 0 -2.725577 -0.304281 -0.909639 7 8 0 2.144440 -1.293513 -0.125367 8 8 0 -2.373064 0.236679 1.088924 9 8 0 0.311718 1.396479 -0.773018 10 1 0 0.335565 0.782636 1.177913 11 1 0 -0.484594 -1.535921 0.684767 12 1 0 -0.433491 -1.188105 -1.035577 13 1 0 2.979013 -1.570251 -0.156092 14 1 0 -3.192694 0.551269 1.150945 15 1 0 0.932607 2.109978 -0.514553 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7034519 0.8824322 0.8267145 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 473.0189093638 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) = -532.089708479 A.U. after 14 cycles Convg = 0.8888D-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 -- -19.21575 -19.20113 -19.16249 -19.12565 -19.10592 Alpha occ. eigenvalues -- -10.32326 -10.30909 -10.26700 -10.20748 -1.18063 Alpha occ. eigenvalues -- -1.16643 -1.04166 -1.01001 -0.99803 -0.81586 Alpha occ. eigenvalues -- -0.75531 -0.69695 -0.65983 -0.55689 -0.53172 Alpha occ. eigenvalues -- -0.50749 -0.48758 -0.48010 -0.47495 -0.46708 Alpha occ. eigenvalues -- -0.41259 -0.40953 -0.39453 -0.37277 -0.35559 Alpha occ. eigenvalues -- -0.31495 -0.30299 -0.29326 -0.27376 -0.24931 Alpha virt. eigenvalues -- -0.00334 0.02321 0.07194 0.08687 0.08997 Alpha virt. eigenvalues -- 0.13295 0.14267 0.15384 0.20354 0.23115 Alpha virt. eigenvalues -- 0.25546 0.28716 0.32281 0.34168 0.38581 Alpha virt. eigenvalues -- 0.45594 0.52359 0.54360 0.56117 0.56715 Alpha virt. eigenvalues -- 0.57211 0.60926 0.63267 0.64381 0.66111 Alpha virt. eigenvalues -- 0.70210 0.72122 0.75362 0.77735 0.80396 Alpha virt. eigenvalues -- 0.81806 0.82121 0.84909 0.86090 0.86779 Alpha virt. eigenvalues -- 0.89116 0.91590 0.92844 0.94413 0.94931 Alpha virt. eigenvalues -- 0.97857 0.99645 1.00809 1.03386 1.05590 Alpha virt. eigenvalues -- 1.06580 1.10024 1.11311 1.15383 1.22663 Alpha virt. eigenvalues -- 1.27182 1.34028 1.35102 1.37069 1.41196 Alpha virt. eigenvalues -- 1.45506 1.49486 1.53385 1.56432 1.60931 Alpha virt. eigenvalues -- 1.63948 1.65573 1.69912 1.71050 1.74414 Alpha virt. eigenvalues -- 1.78307 1.79238 1.81759 1.83016 1.83872 Alpha virt. eigenvalues -- 1.85882 1.86333 1.91469 1.95368 1.96399 Alpha virt. eigenvalues -- 2.02612 2.05287 2.08318 2.10013 2.13154 Alpha virt. eigenvalues -- 2.18192 2.18494 2.25596 2.28723 2.34337 Alpha virt. eigenvalues -- 2.38211 2.42022 2.45590 2.57183 2.61202 Alpha virt. eigenvalues -- 2.64001 2.66128 2.67792 2.70150 2.82405 Alpha virt. eigenvalues -- 2.86503 2.86784 2.94424 2.96228 3.01711 Alpha virt. eigenvalues -- 3.06991 3.17940 3.19961 3.72688 3.92872 Alpha virt. eigenvalues -- 3.94853 4.14577 4.20012 4.24636 4.36547 Alpha virt. eigenvalues -- 4.49039 4.68298 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.350643 2 C 0.547961 3 C 0.534191 4 C 0.045951 5 O -0.511962 6 O -0.491998 7 O -0.473985 8 O -0.475009 9 O -0.612591 10 H 0.171674 11 H 0.171092 12 H 0.200278 13 H 0.419800 14 H 0.416412 15 H 0.408828 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.020728 2 C 0.547961 3 C 0.534191 4 C 0.217625 5 O -0.511962 6 O -0.491998 7 O -0.054185 8 O -0.058597 9 O -0.203762 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): = 1354.6501 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9584 Y= -1.3071 Z= 2.7425 Tot= 3.1857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.145246069 RMS 0.035654567 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 0.01306 0.01386 0.01448 0.02007 Eigenvalues --- 0.02058 0.03982 0.04007 0.04100 0.04702 Eigenvalues --- 0.05394 0.05474 0.08509 0.09878 0.13114 Eigenvalues --- 0.16000 0.16000 0.16000 0.18434 0.20049 Eigenvalues --- 0.21982 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.27186 0.34252 0.34277 0.34370 0.37842 Eigenvalues --- 0.38451 0.41106 0.51287 0.76924 0.77031 Eigenvalues --- 0.92417 0.93196 0.93939 0.945731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=6.436D-01 exceeds max=3.000D-01 adjusted using Lamda=-2.995D-01. Angle between NR and scaled steps= 31.28 degrees. Angle between quadratic step and forces= 19.27 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03974942 RMS(Int)= 0.00110125 Iteration 2 RMS(Cart)= 0.00182667 RMS(Int)= 0.00002550 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00002545 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73714 0.04020 0.00000 0.05877 0.05877 2.79591 R2 2.93953 -0.01069 0.00000 -0.01871 -0.01871 2.92082 R3 2.06710 0.00358 0.00000 0.00556 0.00556 2.07266 R4 2.06907 -0.00326 0.00000 -0.00507 -0.00507 2.06399 R5 2.74595 0.04277 0.00000 0.06309 0.06309 2.80904 R6 2.31169 0.02132 0.00000 0.01721 0.01721 2.32890 R7 2.31839 0.13663 0.00000 0.11166 0.11166 2.43005 R8 2.30894 0.01835 0.00000 0.01474 0.01474 2.32368 R9 2.31494 0.14525 0.00000 0.11795 0.11795 2.43289 R10 2.70078 -0.00337 0.00000 -0.00474 -0.00474 2.69605 R11 2.06865 0.00357 0.00000 0.00556 0.00556 2.07422 R12 1.66257 0.11809 0.00000 0.11039 0.11039 1.77296 R13 1.66318 0.11689 0.00000 0.10937 0.10937 1.77255 R14 1.85288 -0.00776 0.00000 -0.00955 -0.00955 1.84333 A1 1.99592 -0.00383 0.00000 -0.00772 -0.00773 1.98820 A2 1.87742 0.00651 0.00000 0.01477 0.01474 1.89216 A3 1.91893 -0.00364 0.00000 -0.00911 -0.00908 1.90985 A4 1.91089 -0.00523 0.00000 -0.01260 -0.01256 1.89833 A5 1.89408 0.00557 0.00000 0.01220 0.01219 1.90628 A6 1.86204 0.00081 0.00000 0.00293 0.00298 1.86502 A7 2.09789 -0.01113 0.00000 -0.02025 -0.02025 2.07764 A8 2.14097 -0.03416 0.00000 -0.06216 -0.06216 2.07881 A9 2.04431 0.04529 0.00000 0.08243 0.08243 2.12674 A10 2.11913 0.00154 0.00000 0.00281 0.00281 2.12194 A11 2.09993 -0.03594 0.00000 -0.06540 -0.06540 2.03453 A12 2.06412 0.03439 0.00000 0.06260 0.06260 2.12672 A13 2.01003 0.00376 0.00000 0.00659 0.00658 2.01661 A14 1.90013 -0.00488 0.00000 -0.01027 -0.01026 1.88987 A15 1.89330 0.00054 0.00000 0.00178 0.00180 1.89510 A16 1.90560 -0.00080 0.00000 -0.00240 -0.00239 1.90321 A17 1.87361 -0.00272 0.00000 -0.00578 -0.00578 1.86783 A18 1.87678 0.00434 0.00000 0.01084 0.01084 1.88763 A19 2.12580 -0.03344 0.00000 -0.07278 -0.07278 2.05302 A20 2.11149 -0.03213 0.00000 -0.06993 -0.06993 2.04156 A21 1.85308 -0.00228 0.00000 -0.00496 -0.00496 1.84812 D1 2.07078 0.00354 0.00000 0.00925 0.00927 2.08006 D2 -1.06702 0.00219 0.00000 0.00506 0.00511 -1.06191 D3 -2.08604 -0.00089 0.00000 -0.00112 -0.00115 -2.08719 D4 1.05934 -0.00224 0.00000 -0.00531 -0.00531 1.05403 D5 -0.06485 0.00177 0.00000 0.00577 0.00573 -0.05913 D6 3.08053 0.00042 0.00000 0.00157 0.00157 3.08210 D7 3.11763 0.00222 0.00000 0.00570 0.00574 3.12337 D8 -1.01926 0.00003 0.00000 -0.00079 -0.00076 -1.02002 D9 1.01815 0.00283 0.00000 0.00747 0.00749 1.02565 D10 1.00972 0.00027 0.00000 0.00118 0.00116 1.01088 D11 -3.12717 -0.00191 0.00000 -0.00532 -0.00535 -3.13252 D12 -1.08976 0.00088 0.00000 0.00294 0.00291 -1.08685 D13 -1.01643 -0.00094 0.00000 -0.00224 -0.00224 -1.01867 D14 1.12986 -0.00313 0.00000 -0.00874 -0.00874 1.12112 D15 -3.11591 -0.00033 0.00000 -0.00048 -0.00048 -3.11640 D16 -3.10713 -0.00316 0.00000 -0.00853 -0.00850 -3.11563 D17 1.03268 0.00119 0.00000 0.00216 0.00219 1.03486 D18 -0.99688 -0.00204 0.00000 -0.00625 -0.00623 -1.00311 D19 0.02823 -0.00181 0.00000 -0.00434 -0.00436 0.02386 D20 -2.11515 0.00255 0.00000 0.00635 0.00633 -2.10883 D21 2.13847 -0.00069 0.00000 -0.00205 -0.00209 2.13639 D22 -3.13784 -0.00080 0.00000 -0.00256 -0.00264 -3.14047 D23 -0.00230 0.00034 0.00000 0.00118 0.00126 -0.00104 D24 3.11846 0.00070 0.00000 0.00220 0.00225 3.12071 D25 -0.01946 -0.00054 0.00000 -0.00175 -0.00180 -0.02126 D26 3.01077 0.00140 0.00000 0.00593 0.00590 3.01667 D27 -1.06470 0.00225 0.00000 0.00555 0.00557 -1.05913 D28 0.96284 0.00098 0.00000 0.00336 0.00337 0.96620 Item Value Threshold Converged? Maximum Force 0.145246 0.002500 NO RMS Force 0.035655 0.001667 NO Maximum Displacement 0.132949 0.010000 NO RMS Displacement 0.038999 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.565143 0.000000 3 C 1.479532 3.875469 0.000000 4 C 1.545631 1.486481 2.536151 0.000000 5 O 3.698492 1.232399 4.878082 2.346688 0.000000 6 O 2.367785 4.763194 1.229638 3.478449 5.776289 7 O 2.791811 1.285925 4.263683 2.392256 2.201164 8 O 2.355943 4.373953 1.287429 2.988281 5.222496 9 O 2.409951 2.372590 2.910331 1.426686 2.828349 10 H 2.162165 2.090333 2.770964 1.097628 2.614399 11 H 1.096806 2.801159 2.101695 2.163956 3.959913 12 H 1.092218 2.809702 2.111130 2.166444 3.980621 13 H 3.728178 1.911239 5.201519 3.241983 2.381189 14 H 3.209484 5.271608 1.905979 3.847478 6.079133 15 H 3.242325 2.512147 3.757731 1.936221 2.511500 6 7 8 9 10 6 O 0.000000 7 O 5.054855 0.000000 8 O 2.200078 4.929892 0.000000 9 O 3.483738 3.358241 3.459817 0.000000 10 H 3.882080 3.090078 2.716262 2.053291 0.000000 11 H 3.058953 2.725111 2.644521 3.351263 2.492004 12 H 2.487528 2.718859 3.256471 2.686938 3.062079 13 H 5.976388 0.938210 5.845399 4.111859 3.861333 14 H 2.371052 5.851173 0.937995 4.115379 3.546421 15 H 4.393951 3.683347 4.095287 0.975451 2.236010 11 12 13 14 15 11 H 0.000000 12 H 1.758049 0.000000 13 H 3.592694 3.591967 0.000000 14 H 3.523964 4.006511 6.771717 0.000000 15 H 4.066526 3.587750 4.301338 4.722649 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 -0.587635 -0.743741 -0.033328 2 6 0 1.891425 -0.105792 0.131724 3 6 0 -1.980151 -0.248154 0.032279 4 6 0 0.479151 0.356685 0.166692 5 8 0 2.793953 0.713841 0.311871 6 8 0 -2.746851 -0.353607 -0.923263 7 8 0 2.137192 -1.349581 -0.083196 8 8 0 -2.345673 0.297346 1.139662 9 8 0 0.289964 1.351379 -0.838408 10 1 0 0.318758 0.825403 1.146163 11 1 0 -0.455232 -1.508554 0.741601 12 1 0 -0.421755 -1.234867 -0.994692 13 1 0 3.035743 -1.618954 -0.100034 14 1 0 -3.222047 0.629078 1.181591 15 1 0 0.899107 2.078885 -0.612166 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5259828 0.8736789 0.8193651 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 466.4573587328 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) = -532.143334503 A.U. after 13 cycles Convg = 0.8138D-08 -V/T = 2.0079 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.054184029 RMS 0.013623036 Step number 2 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= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.01306 0.01386 0.01448 0.02064 Eigenvalues --- 0.02091 0.03982 0.04007 0.04148 0.04701 Eigenvalues --- 0.05416 0.05491 0.08517 0.09807 0.13080 Eigenvalues --- 0.15428 0.16000 0.16009 0.18427 0.19991 Eigenvalues --- 0.21972 0.24508 0.25000 0.25000 0.27070 Eigenvalues --- 0.27323 0.34254 0.34279 0.34377 0.37633 Eigenvalues --- 0.38471 0.41102 0.51284 0.72203 0.76977 Eigenvalues --- 0.84627 0.92790 0.94249 1.015461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.59638 -0.59638 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 0.924 Iteration 1 RMS(Cart)= 0.05205331 RMS(Int)= 0.00324946 Iteration 2 RMS(Cart)= 0.00452110 RMS(Int)= 0.00016666 Iteration 3 RMS(Cart)= 0.00001122 RMS(Int)= 0.00016638 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016638 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79591 0.01853 0.03239 0.01839 0.05078 2.84669 R2 2.92082 -0.00706 -0.01031 -0.01821 -0.02853 2.89229 R3 2.07266 0.00094 0.00306 -0.00125 0.00181 2.07447 R4 2.06399 -0.00128 -0.00280 -0.00071 -0.00351 2.06048 R5 2.80904 0.02187 0.03477 0.02827 0.06304 2.87208 R6 2.32890 -0.01393 0.00948 -0.03294 -0.02345 2.30545 R7 2.43005 0.04855 0.06153 0.00538 0.06692 2.49696 R8 2.32368 -0.01480 0.00812 -0.03255 -0.02443 2.29925 R9 2.43289 0.05418 0.06500 0.00976 0.07476 2.50765 R10 2.69605 -0.00199 -0.00261 -0.00302 -0.00563 2.69042 R11 2.07422 0.00152 0.00306 0.00125 0.00431 2.07853 R12 1.77296 0.03577 0.06083 -0.00674 0.05409 1.82706 R13 1.77255 0.03495 0.06028 -0.00756 0.05272 1.82527 R14 1.84333 -0.00307 -0.00526 -0.00130 -0.00656 1.83677 A1 1.98820 -0.00342 -0.00426 -0.01937 -0.02374 1.96445 A2 1.89216 0.00368 0.00812 0.01016 0.01819 1.91034 A3 1.90985 -0.00255 -0.00501 -0.02548 -0.03029 1.87955 A4 1.89833 -0.00237 -0.00692 -0.00494 -0.01186 1.88647 A5 1.90628 0.00411 0.00672 0.02002 0.02633 1.93261 A6 1.86502 0.00078 0.00164 0.02238 0.02411 1.88913 A7 2.07764 0.00373 -0.01116 0.04488 0.03344 2.11107 A8 2.07881 -0.01629 -0.03426 -0.02604 -0.06058 2.01823 A9 2.12674 0.01256 0.04543 -0.01877 0.02638 2.15312 A10 2.12194 0.00972 0.00155 0.05419 0.05553 2.17747 A11 2.03453 -0.01934 -0.03604 -0.04039 -0.07664 1.95789 A12 2.12672 0.00962 0.03450 -0.01381 0.02050 2.14721 A13 2.01661 0.00219 0.00362 -0.00347 -0.00004 2.01656 A14 1.88987 -0.00206 -0.00565 -0.00452 -0.01043 1.87944 A15 1.89510 0.00057 0.00099 0.01299 0.01387 1.90897 A16 1.90321 -0.00160 -0.00132 -0.02018 -0.02158 1.88164 A17 1.86783 -0.00207 -0.00319 -0.01873 -0.02172 1.84610 A18 1.88763 0.00319 0.00598 0.03755 0.04343 1.93106 A19 2.05302 -0.02722 -0.04011 -0.14192 -0.18203 1.87099 A20 2.04156 -0.02683 -0.03854 -0.14256 -0.18110 1.86046 A21 1.84812 0.00037 -0.00273 0.01083 0.00810 1.85622 D1 2.08006 0.00238 0.00511 0.05795 0.06347 2.14353 D2 -1.06191 0.00141 0.00282 0.02415 0.02720 -1.03471 D3 -2.08719 -0.00024 -0.00063 0.04621 0.04567 -2.04153 D4 1.05403 -0.00121 -0.00293 0.01242 0.00939 1.06342 D5 -0.05913 0.00135 0.00316 0.06467 0.06761 0.00848 D6 3.08210 0.00039 0.00086 0.03088 0.03134 3.11343 D7 3.12337 0.00153 0.00316 -0.01095 -0.00760 3.11577 D8 -1.02002 -0.00064 -0.00042 -0.04332 -0.04356 -1.06358 D9 1.02565 0.00233 0.00413 0.00586 0.01019 1.03584 D10 1.01088 0.00080 0.00064 -0.00753 -0.00695 1.00392 D11 -3.13252 -0.00138 -0.00295 -0.03990 -0.04291 3.10776 D12 -1.08685 0.00159 0.00160 0.00928 0.01084 -1.07601 D13 -1.01867 -0.00108 -0.00123 -0.04253 -0.04391 -1.06258 D14 1.12112 -0.00325 -0.00482 -0.07490 -0.07987 1.04125 D15 -3.11640 -0.00029 -0.00027 -0.02572 -0.02612 3.14067 D16 -3.11563 -0.00224 -0.00469 -0.07755 -0.08219 3.08537 D17 1.03486 0.00018 0.00120 -0.05336 -0.05214 0.98272 D18 -1.00311 -0.00163 -0.00343 -0.07702 -0.08050 -1.08360 D19 0.02386 -0.00119 -0.00240 -0.03708 -0.03945 -0.01559 D20 -2.10883 0.00122 0.00349 -0.01290 -0.00940 -2.11823 D21 2.13639 -0.00058 -0.00115 -0.03655 -0.03776 2.09863 D22 -3.14047 -0.00077 -0.00145 -0.02666 -0.02811 3.11460 D23 -0.00104 0.00029 0.00069 0.01507 0.01577 0.01473 D24 3.12071 0.00048 0.00124 0.01578 0.01673 3.13744 D25 -0.02126 -0.00049 -0.00099 -0.01810 -0.01880 -0.04006 D26 3.01667 0.00163 0.00325 0.10003 0.10324 3.11991 D27 -1.05913 0.00192 0.00307 0.07922 0.08261 -0.97652 D28 0.96620 0.00035 0.00185 0.06670 0.06828 1.03448 Item Value Threshold Converged? Maximum Force 0.054184 0.002500 NO RMS Force 0.013623 0.001667 NO Maximum Displacement 0.162490 0.010000 NO RMS Displacement 0.053105 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.580368 0.000000 3 C 1.506403 3.907396 0.000000 4 C 1.530537 1.519838 2.525964 0.000000 5 O 3.710446 1.219989 4.909696 2.388677 0.000000 6 O 2.416529 4.840928 1.216713 3.506667 5.842862 7 O 2.758009 1.321336 4.256843 2.406980 2.237724 8 O 2.353591 4.324062 1.326993 2.909376 5.184368 9 O 2.386070 2.379179 2.897899 1.423707 2.833627 10 H 2.160872 2.104418 2.767165 1.099909 2.676349 11 H 1.097764 2.795778 2.139132 2.142629 3.965602 12 H 1.090362 2.858922 2.111015 2.170913 3.999897 13 H 3.722245 1.853710 5.217737 3.223354 2.280225 14 H 3.178170 5.238715 1.850961 3.779003 6.067458 15 H 3.223534 2.475412 3.768233 1.936732 2.478813 6 7 8 9 10 6 O 0.000000 7 O 5.097485 0.000000 8 O 2.236349 4.852203 0.000000 9 O 3.523409 3.364958 3.424159 0.000000 10 H 3.895454 3.086140 2.613084 2.083455 0.000000 11 H 3.097100 2.648360 2.641272 3.326521 2.477523 12 H 2.531752 2.737496 3.257367 2.645755 3.072070 13 H 6.049732 0.966836 5.776824 4.061331 3.819289 14 H 2.268318 5.780120 0.965894 4.068463 3.488616 15 H 4.443977 3.662051 4.086797 0.971977 2.301294 11 12 13 14 15 11 H 0.000000 12 H 1.772919 0.000000 13 H 3.574830 3.648962 0.000000 14 H 3.513133 3.951447 6.713857 0.000000 15 H 4.047252 3.536461 4.188634 4.724320 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 0.577734 0.744922 -0.082472 2 6 0 -1.908753 0.094066 0.145722 3 6 0 1.993324 0.236419 -0.000136 4 6 0 -0.456483 -0.352925 0.177666 5 8 0 -2.815992 -0.710092 0.282178 6 8 0 2.813609 0.320063 -0.894858 7 8 0 -2.106126 1.380145 -0.084434 8 8 0 2.270573 -0.283217 1.188991 9 8 0 -0.286519 -1.352735 -0.821551 10 1 0 -0.295700 -0.775539 1.180335 11 1 0 0.429575 1.536412 0.663637 12 1 0 0.438760 1.179224 -1.072905 13 1 0 -3.062042 1.523841 -0.103086 14 1 0 3.187555 -0.584359 1.151469 15 1 0 -0.937438 -2.047783 -0.626741 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5108491 0.8710416 0.8175999 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 464.8087801446 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) = -532.161074640 A.U. after 15 cycles Convg = 0.5241D-08 -V/T = 2.0084 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.024234089 RMS 0.004746116 Step number 3 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.01288 0.01366 0.01441 0.02070 Eigenvalues --- 0.02100 0.03982 0.04007 0.04328 0.04811 Eigenvalues --- 0.05476 0.05493 0.08484 0.09606 0.12978 Eigenvalues --- 0.15901 0.16002 0.16583 0.18285 0.19814 Eigenvalues --- 0.21946 0.24150 0.24995 0.25035 0.27084 Eigenvalues --- 0.28141 0.34262 0.34273 0.34388 0.36336 Eigenvalues --- 0.38294 0.41094 0.51305 0.62222 0.76977 Eigenvalues --- 0.83588 0.92790 0.94249 1.016121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.02930 0.14171 -0.17100 Cosine: 0.980 > 0.840 Length: 0.856 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.03105996 RMS(Int)= 0.00074348 Iteration 2 RMS(Cart)= 0.00105450 RMS(Int)= 0.00017582 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00017582 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017582 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84669 0.00541 0.01154 0.00805 0.01959 2.86627 R2 2.89229 -0.00115 -0.00404 -0.00336 -0.00739 2.88490 R3 2.07447 -0.00102 0.00100 -0.00410 -0.00310 2.07138 R4 2.06048 0.00052 -0.00097 0.00227 0.00130 2.06179 R5 2.87208 0.00616 0.01264 0.01089 0.02352 2.89560 R6 2.30545 -0.00682 0.00226 -0.01369 -0.01143 2.29402 R7 2.49696 0.02050 0.02105 0.01162 0.03267 2.52964 R8 2.29925 -0.00842 0.00180 -0.01505 -0.01325 2.28600 R9 2.50765 0.02423 0.02236 0.01549 0.03785 2.54550 R10 2.69042 -0.00121 -0.00097 -0.00273 -0.00370 2.68671 R11 2.07853 0.00054 0.00108 0.00088 0.00196 2.08048 R12 1.82706 0.00997 0.02046 -0.00007 0.02039 1.84744 R13 1.82527 0.00986 0.02025 -0.00019 0.02006 1.84533 R14 1.83677 0.00051 -0.00183 0.00211 0.00029 1.83706 A1 1.96445 -0.00106 -0.00202 -0.00691 -0.00895 1.95550 A2 1.91034 -0.00097 0.00305 -0.01514 -0.01208 1.89826 A3 1.87955 0.00105 -0.00244 0.00678 0.00437 1.88393 A4 1.88647 0.00146 -0.00250 0.01338 0.01085 1.89732 A5 1.93261 -0.00054 0.00286 -0.00409 -0.00128 1.93133 A6 1.88913 0.00007 0.00122 0.00608 0.00732 1.89646 A7 2.11107 0.00062 -0.00248 0.01303 0.00999 2.12107 A8 2.01823 -0.00063 -0.01241 0.00660 -0.00636 2.01187 A9 2.15312 0.00006 0.01487 -0.01734 -0.00302 2.15010 A10 2.17747 0.00124 0.00211 0.01223 0.01401 2.19148 A11 1.95789 0.00027 -0.01343 0.00882 -0.00494 1.95295 A12 2.14721 -0.00149 0.01130 -0.01947 -0.00849 2.13872 A13 2.01656 -0.00055 0.00112 -0.00243 -0.00134 2.01522 A14 1.87944 0.00079 -0.00206 0.00563 0.00357 1.88301 A15 1.90897 -0.00022 0.00071 -0.00120 -0.00047 1.90850 A16 1.88164 -0.00027 -0.00104 -0.00229 -0.00333 1.87830 A17 1.84610 0.00071 -0.00162 0.00652 0.00490 1.85101 A18 1.93106 -0.00051 0.00313 -0.00682 -0.00368 1.92737 A19 1.87099 -0.00008 -0.01778 -0.00057 -0.01835 1.85264 A20 1.86046 0.00072 -0.01726 0.00375 -0.01352 1.84694 A21 1.85622 0.00081 -0.00061 0.00795 0.00733 1.86355 D1 2.14353 -0.00040 0.00345 0.00453 0.00788 2.15141 D2 -1.03471 0.00051 0.00167 0.05170 0.05350 -0.98120 D3 -2.04153 0.00009 0.00114 0.00655 0.00761 -2.03392 D4 1.06342 0.00100 -0.00063 0.05372 0.05323 1.11665 D5 0.00848 0.00023 0.00296 0.00940 0.01220 0.02068 D6 3.11343 0.00114 0.00119 0.05657 0.05782 -3.11193 D7 3.11577 -0.00016 0.00076 0.01452 0.01529 3.13106 D8 -1.06358 -0.00028 -0.00141 0.01417 0.01278 -1.05080 D9 1.03584 -0.00055 0.00158 0.00860 0.01019 1.04603 D10 1.00392 0.00073 -0.00001 0.02873 0.02873 1.03266 D11 3.10776 0.00061 -0.00217 0.02839 0.02622 3.13398 D12 -1.07601 0.00034 0.00082 0.02281 0.02363 -1.05238 D13 -1.06258 0.00008 -0.00167 0.01558 0.01389 -1.04869 D14 1.04125 -0.00004 -0.00383 0.01523 0.01138 1.05263 D15 3.14067 -0.00032 -0.00085 0.00966 0.00878 -3.13373 D16 3.08537 0.00006 -0.00386 -0.02524 -0.02897 3.05639 D17 0.98272 -0.00040 -0.00115 -0.02919 -0.03022 0.95251 D18 -1.08360 -0.00005 -0.00342 -0.02352 -0.02682 -1.11042 D19 -0.01559 -0.00115 -0.00190 -0.08562 -0.08765 -0.10323 D20 -2.11823 -0.00160 0.00081 -0.08958 -0.08889 -2.20712 D21 2.09863 -0.00125 -0.00146 -0.08390 -0.08549 2.01313 D22 3.11460 0.00056 -0.00127 0.02963 0.02798 -3.14061 D23 0.01473 -0.00069 0.00068 -0.03317 -0.03212 -0.01739 D24 3.13744 -0.00048 0.00087 -0.02393 -0.02271 3.11473 D25 -0.04006 0.00047 -0.00086 0.02306 0.02186 -0.01820 D26 3.11991 0.00069 0.00403 0.04609 0.05009 -3.11318 D27 -0.97652 0.00034 0.00337 0.04520 0.04861 -0.92791 D28 1.03448 0.00077 0.00258 0.04805 0.05062 1.08510 Item Value Threshold Converged? Maximum Force 0.024234 0.002500 NO RMS Force 0.004746 0.001667 NO Maximum Displacement 0.090918 0.010000 NO RMS Displacement 0.031373 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.586493 0.000000 3 C 1.516767 3.920233 0.000000 4 C 1.526625 1.532286 2.523712 0.000000 5 O 3.712727 1.213941 4.919426 2.401441 0.000000 6 O 2.428622 4.855363 1.209701 3.507218 5.849981 7 O 2.768423 1.338626 4.276342 2.427165 2.246056 8 O 2.374634 4.323718 1.347022 2.883791 5.176891 9 O 2.384398 2.384967 2.886300 1.421747 2.833369 10 H 2.157867 2.119685 2.765291 1.100945 2.706636 11 H 1.096125 2.820606 2.138126 2.146051 3.989415 12 H 1.091051 2.855508 2.123794 2.167058 3.985836 13 H 3.741440 1.864302 5.245628 3.245448 2.276450 14 H 3.202249 5.244453 1.866896 3.761259 6.064875 15 H 3.224069 2.461962 3.773178 1.940137 2.460520 6 7 8 9 10 6 O 0.000000 7 O 5.134046 0.000000 8 O 2.242946 4.857787 0.000000 9 O 3.520388 3.416525 3.367895 0.000000 10 H 3.891964 3.079080 2.576365 2.079955 0.000000 11 H 3.094811 2.648762 2.669447 3.328172 2.473675 12 H 2.557058 2.765631 3.283292 2.649302 3.069793 13 H 6.094959 0.977625 5.788443 4.110670 3.816826 14 H 2.265436 5.796074 0.976506 4.011908 3.466410 15 H 4.451837 3.689619 4.050159 0.972129 2.321221 11 12 13 14 15 11 H 0.000000 12 H 1.776829 0.000000 13 H 3.593029 3.682812 0.000000 14 H 3.544993 3.978982 6.735689 0.000000 15 H 4.053358 3.528185 4.208230 4.689113 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 0.567851 0.761690 -0.099852 2 6 0 -1.917200 0.079169 0.120681 3 6 0 1.996702 0.261240 -0.007566 4 6 0 -0.445970 -0.345036 0.179266 5 8 0 -2.815876 -0.728441 0.238148 6 8 0 2.825938 0.334642 -0.885265 7 8 0 -2.127619 1.390687 -0.045346 8 8 0 2.255247 -0.302544 1.188164 9 8 0 -0.254038 -1.367632 -0.789663 10 1 0 -0.283487 -0.741247 1.193513 11 1 0 0.426329 1.561841 0.635824 12 1 0 0.420577 1.175654 -1.098519 13 1 0 -3.097735 1.510347 -0.062871 14 1 0 3.180144 -0.612383 1.142020 15 1 0 -0.923341 -2.050283 -0.613439 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4951852 0.8710576 0.8125631 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 463.7133256100 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) = -532.162980185 A.U. after 12 cycles Convg = 0.6997D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008805906 RMS 0.001555794 Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 2.32D-01 DXMaxT set to 6.97D-01 Eigenvalues --- 0.00231 0.01000 0.01326 0.01445 0.02052 Eigenvalues --- 0.02593 0.03985 0.04007 0.04396 0.04824 Eigenvalues --- 0.05478 0.05498 0.08496 0.09540 0.13001 Eigenvalues --- 0.15998 0.16068 0.17312 0.18362 0.19821 Eigenvalues --- 0.21927 0.24003 0.25003 0.25043 0.27201 Eigenvalues --- 0.28410 0.34265 0.34285 0.34402 0.37330 Eigenvalues --- 0.38323 0.41066 0.51309 0.56750 0.76984 Eigenvalues --- 0.83111 0.92794 0.94270 1.016731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.83668 0.21499 0.03469 -0.08636 Cosine: 0.948 > 0.710 Length: 0.649 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.02967200 RMS(Int)= 0.00069792 Iteration 2 RMS(Cart)= 0.00081239 RMS(Int)= 0.00008029 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00008029 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86627 -0.00018 0.00450 0.00092 0.00542 2.87170 R2 2.88490 0.00030 -0.00188 0.00022 -0.00166 2.88324 R3 2.07138 -0.00019 0.00108 -0.00223 -0.00115 2.07022 R4 2.06179 0.00006 -0.00083 0.00119 0.00036 2.06215 R5 2.89560 -0.00048 0.00486 0.00127 0.00613 2.90173 R6 2.29402 -0.00092 0.00214 -0.00662 -0.00448 2.28953 R7 2.52964 0.00695 0.00776 0.00782 0.01558 2.54522 R8 2.28600 -0.00075 0.00217 -0.00695 -0.00477 2.28123 R9 2.54550 0.00881 0.00787 0.01073 0.01859 2.56410 R10 2.68671 -0.00066 -0.00009 -0.00221 -0.00230 2.68441 R11 2.08048 -0.00018 0.00038 -0.00026 0.00012 2.08060 R12 1.84744 -0.00014 0.00900 -0.00298 0.00602 1.85346 R13 1.84533 -0.00048 0.00889 -0.00335 0.00554 1.85087 R14 1.83706 0.00027 -0.00121 0.00151 0.00030 1.83736 A1 1.95550 -0.00017 -0.00043 -0.00290 -0.00335 1.95215 A2 1.89826 -0.00000 0.00419 -0.00638 -0.00222 1.89604 A3 1.88393 -0.00005 -0.00306 0.00184 -0.00119 1.88273 A4 1.89732 0.00026 -0.00347 0.00829 0.00483 1.90214 A5 1.93133 0.00008 0.00262 -0.00212 0.00045 1.93177 A6 1.89646 -0.00012 0.00031 0.00120 0.00151 1.89796 A7 2.12107 -0.00019 -0.00165 0.00525 0.00350 2.12457 A8 2.01187 -0.00091 -0.00746 0.00188 -0.00567 2.00619 A9 2.15010 0.00112 0.00897 -0.00672 0.00216 2.15226 A10 2.19148 -0.00019 0.00082 0.00413 0.00462 2.19610 A11 1.95295 -0.00094 -0.00880 0.00282 -0.00630 1.94665 A12 2.13872 0.00114 0.00785 -0.00661 0.00092 2.13964 A13 2.01522 -0.00084 0.00078 -0.00444 -0.00368 2.01155 A14 1.88301 -0.00002 -0.00201 0.00364 0.00162 1.88463 A15 1.90850 0.00041 0.00095 0.00048 0.00143 1.90993 A16 1.87830 0.00078 -0.00078 0.00352 0.00274 1.88104 A17 1.85101 -0.00015 -0.00242 -0.00011 -0.00252 1.84849 A18 1.92737 -0.00018 0.00378 -0.00331 0.00046 1.92784 A19 1.85264 0.00148 -0.01269 0.01045 -0.00225 1.85039 A20 1.84694 0.00089 -0.01319 0.00906 -0.00413 1.84281 A21 1.86355 -0.00054 -0.00121 0.00069 -0.00052 1.86303 D1 2.15141 0.00094 0.00279 0.04211 0.04498 2.19639 D2 -0.98120 -0.00064 -0.00689 0.00075 -0.00613 -0.98734 D3 -2.03392 0.00116 0.00102 0.04639 0.04743 -1.98649 D4 1.11665 -0.00043 -0.00867 0.00502 -0.00369 1.11297 D5 0.02068 0.00099 0.00200 0.04536 0.04735 0.06803 D6 -3.11193 -0.00060 -0.00769 0.00400 -0.00376 -3.11570 D7 3.13106 -0.00026 -0.00240 -0.00739 -0.00976 3.12131 D8 -1.05080 0.00017 -0.00440 -0.00307 -0.00745 -1.05824 D9 1.04603 0.00018 -0.00049 -0.00463 -0.00510 1.04093 D10 1.03266 -0.00032 -0.00495 -0.00313 -0.00809 1.02457 D11 3.13398 0.00011 -0.00696 0.00120 -0.00578 3.12820 D12 -1.05238 0.00012 -0.00305 -0.00037 -0.00343 -1.05581 D13 -1.04869 -0.00039 -0.00473 -0.00848 -0.01323 -1.06192 D14 1.05263 0.00004 -0.00674 -0.00416 -0.01092 1.04171 D15 -3.13373 0.00006 -0.00283 -0.00572 -0.00857 3.14089 D16 3.05639 -0.00153 -0.00025 -0.08433 -0.08460 2.97179 D17 0.95251 -0.00153 0.00243 -0.08872 -0.08631 0.86620 D18 -1.11042 -0.00164 -0.00032 -0.08657 -0.08691 -1.19733 D19 -0.10323 -0.00024 0.01190 -0.05946 -0.04754 -0.15078 D20 -2.20712 -0.00024 0.01458 -0.06386 -0.04925 -2.25637 D21 2.01313 -0.00035 0.01183 -0.06170 -0.04985 1.96328 D22 -3.14061 -0.00050 -0.00625 -0.01029 -0.01646 3.12612 D23 -0.01739 0.00080 0.00617 0.01518 0.02127 0.00389 D24 3.11473 0.00075 0.00477 0.01957 0.02422 3.13895 D25 -0.01820 -0.00077 -0.00470 -0.02041 -0.02499 -0.04319 D26 -3.11318 0.00067 -0.00234 0.03850 0.03615 -3.07703 D27 -0.92791 0.00011 -0.00319 0.03752 0.03436 -0.89355 D28 1.08510 0.00029 -0.00445 0.03762 0.03315 1.11826 Item Value Threshold Converged? Maximum Force 0.008806 0.002500 NO RMS Force 0.001556 0.001667 YES Maximum Displacement 0.129480 0.010000 NO RMS Displacement 0.029775 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.585484 0.000000 3 C 1.519637 3.921444 0.000000 4 C 1.525744 1.535531 2.522505 0.000000 5 O 3.707018 1.211569 4.918812 2.404685 0.000000 6 O 2.431906 4.870684 1.207176 3.520468 5.855869 7 O 2.765999 1.346872 4.274805 2.432385 2.252669 8 O 2.379935 4.320776 1.356862 2.883414 5.192565 9 O 2.384106 2.389062 2.888938 1.420529 2.806974 10 H 2.158189 2.120616 2.761678 1.101008 2.740461 11 H 1.095515 2.818623 2.138547 2.148387 4.000605 12 H 1.091241 2.859205 2.125551 2.166745 3.961969 13 H 3.739989 1.872211 5.246426 3.253143 2.284063 14 H 3.209087 5.250019 1.874695 3.769228 6.088353 15 H 3.222688 2.450535 3.784320 1.938828 2.417515 6 7 8 9 10 6 O 0.000000 7 O 5.147839 0.000000 8 O 2.250104 4.836814 0.000000 9 O 3.552310 3.442488 3.379148 0.000000 10 H 3.898338 3.063940 2.568407 2.079274 0.000000 11 H 3.081163 2.621640 2.668079 3.329162 2.479313 12 H 2.562772 2.791016 3.290466 2.645070 3.070346 13 H 6.108084 0.980811 5.775747 4.131143 3.813702 14 H 2.271854 5.782291 0.979439 4.037207 3.466735 15 H 4.491463 3.697814 4.076228 0.972290 2.332419 11 12 13 14 15 11 H 0.000000 12 H 1.777447 0.000000 13 H 3.576439 3.697736 0.000000 14 H 3.540145 3.987842 6.729493 0.000000 15 H 4.053727 3.515845 4.210147 4.733370 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 -0.566469 -0.745908 -0.147060 2 6 0 1.918381 -0.086942 0.128646 3 6 0 -1.996570 -0.244960 -0.032342 4 6 0 0.445910 0.343856 0.192644 5 8 0 2.821400 0.717248 0.204373 6 8 0 -2.838356 -0.306914 -0.895378 7 8 0 2.116838 -1.408481 -0.039317 8 8 0 -2.252684 0.251584 1.204154 9 8 0 0.266063 1.411548 -0.726918 10 1 0 0.277686 0.691539 1.223680 11 1 0 -0.432814 -1.584714 0.544817 12 1 0 -0.418289 -1.105325 -1.166702 13 1 0 3.088927 -1.533675 -0.076193 14 1 0 -3.185816 0.548242 1.180507 15 1 0 0.956710 2.067789 -0.532748 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4766568 0.8705243 0.8097368 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 463.1596260579 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) = -532.163592375 A.U. after 15 cycles Convg = 0.6407D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003204887 RMS 0.000884648 Step number 5 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.94D-01 RLast= 2.08D-01 DXMaxT set to 6.97D-01 Eigenvalues --- 0.00231 0.00508 0.01320 0.01447 0.02054 Eigenvalues --- 0.03980 0.04004 0.04070 0.04463 0.04921 Eigenvalues --- 0.05481 0.05490 0.08522 0.09518 0.12967 Eigenvalues --- 0.16006 0.16061 0.17527 0.18343 0.19828 Eigenvalues --- 0.22224 0.24723 0.25009 0.25040 0.27269 Eigenvalues --- 0.28371 0.34265 0.34290 0.34407 0.38112 Eigenvalues --- 0.39713 0.41002 0.51308 0.69084 0.76991 Eigenvalues --- 0.84132 0.92904 0.94294 1.018711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.08933 0.14353 -0.24744 0.04877 -0.03419 Cosine: 0.988 > 0.670 Length: 0.692 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.04690874 RMS(Int)= 0.00150324 Iteration 2 RMS(Cart)= 0.00202467 RMS(Int)= 0.00002263 Iteration 3 RMS(Cart)= 0.00000369 RMS(Int)= 0.00002252 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002252 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87170 -0.00159 0.00631 -0.00351 0.00280 2.87450 R2 2.88324 0.00065 -0.00209 0.00186 -0.00024 2.88300 R3 2.07022 -0.00013 -0.00066 -0.00073 -0.00139 2.06883 R4 2.06215 0.00000 0.00021 0.00009 0.00030 2.06245 R5 2.90173 -0.00173 0.00726 -0.00374 0.00353 2.90526 R6 2.28953 0.00122 -0.00213 -0.00120 -0.00333 2.28620 R7 2.54522 0.00075 0.01184 0.00376 0.01560 2.56082 R8 2.28123 0.00146 -0.00265 -0.00084 -0.00350 2.27774 R9 2.56410 0.00198 0.01342 0.00609 0.01950 2.58360 R10 2.68441 -0.00111 -0.00115 -0.00345 -0.00459 2.67982 R11 2.08060 0.00015 0.00059 0.00023 0.00082 2.08143 R12 1.85346 -0.00309 0.00827 -0.00496 0.00331 1.85678 R13 1.85087 -0.00320 0.00814 -0.00534 0.00279 1.85366 R14 1.83736 0.00023 -0.00014 0.00065 0.00052 1.83788 A1 1.95215 0.00097 -0.00230 0.00327 0.00097 1.95312 A2 1.89604 -0.00052 -0.00277 -0.00250 -0.00526 1.89078 A3 1.88273 -0.00024 0.00104 -0.00273 -0.00168 1.88105 A4 1.90214 -0.00001 0.00270 0.00216 0.00485 1.90699 A5 1.93177 -0.00031 -0.00023 -0.00006 -0.00029 1.93148 A6 1.89796 0.00008 0.00159 -0.00033 0.00125 1.89921 A7 2.12457 -0.00014 0.00146 0.00192 0.00330 2.12787 A8 2.00619 -0.00020 -0.00323 -0.00328 -0.00659 1.99961 A9 2.15226 0.00035 0.00192 0.00159 0.00344 2.15570 A10 2.19610 -0.00037 0.00296 0.00129 0.00430 2.20040 A11 1.94665 -0.00024 -0.00283 -0.00431 -0.00710 1.93954 A12 2.13964 0.00064 -0.00005 0.00313 0.00312 2.14276 A13 2.01155 -0.00027 -0.00041 -0.00342 -0.00384 2.00771 A14 1.88463 -0.00005 0.00078 -0.00002 0.00077 1.88540 A15 1.90993 -0.00008 -0.00012 -0.00050 -0.00062 1.90930 A16 1.88104 0.00027 -0.00030 0.00303 0.00274 1.88378 A17 1.84849 0.00016 0.00104 -0.00118 -0.00015 1.84834 A18 1.92784 -0.00001 -0.00108 0.00235 0.00128 1.92911 A19 1.85039 0.00138 -0.00431 0.00490 0.00060 1.85099 A20 1.84281 0.00105 -0.00327 0.00129 -0.00198 1.84083 A21 1.86303 -0.00052 0.00137 -0.00394 -0.00257 1.86046 D1 2.19639 -0.00024 0.00525 0.02237 0.02760 2.22400 D2 -0.98734 0.00058 0.01169 0.02548 0.03718 -0.95016 D3 -1.98649 0.00002 0.00530 0.02546 0.03076 -1.95573 D4 1.11297 0.00084 0.01175 0.02857 0.04033 1.15330 D5 0.06803 -0.00030 0.00628 0.02222 0.02849 0.09652 D6 -3.11570 0.00052 0.01272 0.02533 0.03806 -3.07764 D7 3.12131 -0.00011 0.00300 -0.00762 -0.00462 3.11669 D8 -1.05824 0.00002 0.00292 -0.00597 -0.00305 -1.06130 D9 1.04093 -0.00007 0.00203 -0.00343 -0.00141 1.03952 D10 1.02457 -0.00007 0.00611 -0.00800 -0.00188 1.02269 D11 3.12820 0.00006 0.00603 -0.00635 -0.00031 3.12789 D12 -1.05581 -0.00004 0.00514 -0.00381 0.00133 -1.05448 D13 -1.06192 0.00002 0.00262 -0.00892 -0.00630 -1.06822 D14 1.04171 0.00015 0.00254 -0.00727 -0.00474 1.03698 D15 3.14089 0.00006 0.00164 -0.00473 -0.00309 3.13780 D16 2.97179 -0.00036 -0.01340 -0.08316 -0.09654 2.87525 D17 0.86620 -0.00032 -0.01391 -0.08314 -0.09704 0.76916 D18 -1.19733 -0.00052 -0.01305 -0.08677 -0.09980 -1.29714 D19 -0.15078 -0.00127 -0.02423 -0.09663 -0.12088 -0.27165 D20 -2.25637 -0.00123 -0.02474 -0.09662 -0.12137 -2.37774 D21 1.96328 -0.00143 -0.02388 -0.10024 -0.12413 1.83915 D22 3.12612 0.00068 0.00537 0.01350 0.01883 -3.13824 D23 0.00389 -0.00024 -0.00577 -0.00021 -0.00594 -0.00205 D24 3.13895 -0.00037 -0.00329 -0.00134 -0.00460 3.13435 D25 -0.04319 0.00040 0.00307 0.00161 0.00465 -0.03854 D26 -3.07703 0.00040 0.01359 0.04565 0.05924 -3.01780 D27 -0.89355 0.00021 0.01337 0.04335 0.05673 -0.83682 D28 1.11826 0.00054 0.01387 0.04490 0.05877 1.17703 Item Value Threshold Converged? Maximum Force 0.003205 0.002500 NO RMS Force 0.000885 0.001667 YES Maximum Displacement 0.194736 0.010000 NO RMS Displacement 0.046978 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.583804 0.000000 3 C 1.521119 3.923054 0.000000 4 C 1.525619 1.537397 2.524456 0.000000 5 O 3.697443 1.209806 4.917604 2.407062 0.000000 6 O 2.434292 4.880366 1.205327 3.531127 5.852085 7 O 2.773102 1.355127 4.276554 2.435659 2.260602 8 O 2.383736 4.305360 1.367183 2.864035 5.191139 9 O 2.382739 2.391054 2.892127 1.418099 2.777612 10 H 2.157947 2.122426 2.762525 1.101444 2.780855 11 H 1.094779 2.818896 2.135410 2.151290 4.011138 12 H 1.091401 2.858886 2.125712 2.166547 3.927690 13 H 3.744894 1.881017 5.249122 3.259165 2.295704 14 H 3.213952 5.239113 1.883321 3.755599 6.088762 15 H 3.218247 2.426426 3.801817 1.935141 2.360688 6 7 8 9 10 6 O 0.000000 7 O 5.175211 0.000000 8 O 2.259642 4.797396 0.000000 9 O 3.574586 3.489944 3.350955 0.000000 10 H 3.904919 3.017602 2.541914 2.078397 0.000000 11 H 3.069377 2.584782 2.681984 3.328964 2.482198 12 H 2.566715 2.852666 3.295574 2.642072 3.070306 13 H 6.133478 0.982563 5.742281 4.176170 3.780734 14 H 2.282614 5.751404 0.980916 4.016291 3.446511 15 H 4.525408 3.710760 4.072399 0.972563 2.351679 11 12 13 14 15 11 H 0.000000 12 H 1.777773 0.000000 13 H 3.547391 3.743680 0.000000 14 H 3.550645 3.994644 6.703345 0.000000 15 H 4.050956 3.496358 4.219703 4.740380 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 -0.564380 -0.730695 -0.212108 2 6 0 1.918428 -0.091263 0.108568 3 6 0 -1.998125 -0.247765 -0.054128 4 6 0 0.444387 0.334274 0.207108 5 8 0 2.820418 0.714237 0.143421 6 8 0 -2.852341 -0.270239 -0.904200 7 8 0 2.112418 -1.426996 -0.012070 8 8 0 -2.231640 0.194969 1.218132 9 8 0 0.259941 1.466035 -0.627218 10 1 0 0.277224 0.601116 1.262584 11 1 0 -0.430108 -1.620630 0.411212 12 1 0 -0.419519 -1.008111 -1.257676 13 1 0 3.085107 -1.556956 -0.061221 14 1 0 -3.167274 0.489480 1.225113 15 1 0 0.982338 2.083744 -0.421169 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4560794 0.8734871 0.8079876 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 462.8760977307 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) = -532.164212117 A.U. after 12 cycles Convg = 0.8111D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005311784 RMS 0.001462009 Step number 6 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 3.03D-01 DXMaxT set to 9.10D-01 Eigenvalues --- 0.00181 0.00231 0.01319 0.01462 0.02063 Eigenvalues --- 0.03978 0.04006 0.04115 0.04469 0.04972 Eigenvalues --- 0.05481 0.05498 0.08489 0.09595 0.13014 Eigenvalues --- 0.16008 0.16102 0.17341 0.18294 0.19840 Eigenvalues --- 0.22199 0.24959 0.25030 0.25466 0.27242 Eigenvalues --- 0.29081 0.34271 0.34290 0.34423 0.38158 Eigenvalues --- 0.39910 0.41016 0.51304 0.76986 0.81329 Eigenvalues --- 0.92604 0.94281 1.01758 1.226111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 2.31040 -0.80894 -0.48900 -0.03220 0.02162 DIIS coeff's: -0.00189 Cosine: 0.980 > 0.620 Length: 0.907 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.08743297 RMS(Int)= 0.04163098 Iteration 2 RMS(Cart)= 0.05717267 RMS(Int)= 0.00243834 Iteration 3 RMS(Cart)= 0.00334983 RMS(Int)= 0.00010992 Iteration 4 RMS(Cart)= 0.00001003 RMS(Int)= 0.00010978 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010978 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87450 -0.00220 0.00574 -0.00181 0.00393 2.87843 R2 2.88300 0.00078 -0.00071 0.00189 0.00118 2.88418 R3 2.06883 0.00021 -0.00246 0.00035 -0.00212 2.06672 R4 2.06245 0.00005 0.00065 0.00054 0.00119 2.06364 R5 2.90526 -0.00278 0.00687 -0.00367 0.00320 2.90846 R6 2.28620 0.00236 -0.00626 0.00066 -0.00560 2.28060 R7 2.56082 -0.00531 0.02755 0.00237 0.02992 2.59074 R8 2.27774 0.00241 -0.00663 0.00012 -0.00651 2.27123 R9 2.58360 -0.00494 0.03410 0.00519 0.03929 2.62289 R10 2.67982 -0.00061 -0.00712 -0.00397 -0.01108 2.66873 R11 2.08143 0.00023 0.00109 0.00187 0.00295 2.08438 R12 1.85678 -0.00479 0.00675 -0.00320 0.00355 1.86033 R13 1.85366 -0.00463 0.00585 -0.00301 0.00285 1.85651 R14 1.83788 0.00021 0.00094 0.00073 0.00167 1.83955 A1 1.95312 0.00109 -0.00006 0.00603 0.00597 1.95909 A2 1.89078 -0.00022 -0.00849 -0.00000 -0.00853 1.88225 A3 1.88105 -0.00027 -0.00217 -0.00130 -0.00348 1.87757 A4 1.90699 -0.00031 0.00912 0.00001 0.00914 1.91613 A5 1.93148 -0.00035 -0.00067 -0.00308 -0.00373 1.92775 A6 1.89921 0.00005 0.00201 -0.00180 0.00018 1.89939 A7 2.12787 0.00011 0.00551 0.00271 0.00779 2.13566 A8 1.99961 0.00049 -0.01048 -0.00288 -0.01379 1.98582 A9 2.15570 -0.00060 0.00518 0.00002 0.00478 2.16047 A10 2.20040 -0.00049 0.00704 0.00081 0.00761 2.20801 A11 1.93954 0.00108 -0.01114 0.00197 -0.00940 1.93014 A12 2.14276 -0.00059 0.00416 -0.00318 0.00075 2.14351 A13 2.00771 -0.00017 -0.00688 -0.00254 -0.00947 1.99823 A14 1.88540 -0.00005 0.00205 0.00190 0.00400 1.88939 A15 1.90930 -0.00015 -0.00038 -0.00522 -0.00566 1.90364 A16 1.88378 0.00037 0.00534 0.00645 0.01181 1.89559 A17 1.84834 0.00001 -0.00099 -0.00256 -0.00365 1.84468 A18 1.92911 0.00001 0.00102 0.00222 0.00325 1.93237 A19 1.85099 0.00093 0.00288 -0.00105 0.00183 1.85281 A20 1.84083 0.00097 -0.00139 0.00077 -0.00062 1.84021 A21 1.86046 -0.00012 -0.00370 0.00033 -0.00337 1.85709 D1 2.22400 0.00003 0.05759 0.03488 0.09249 2.31649 D2 -0.95016 0.00015 0.04578 0.02116 0.06693 -0.88323 D3 -1.95573 0.00018 0.06328 0.03864 0.10191 -1.85382 D4 1.15330 0.00029 0.05147 0.02492 0.07634 1.22964 D5 0.09652 -0.00003 0.05990 0.03582 0.09576 0.19228 D6 -3.07764 0.00008 0.04809 0.02209 0.07019 -3.00744 D7 3.11669 -0.00016 -0.01060 -0.00293 -0.01349 3.10319 D8 -1.06130 0.00017 -0.00672 0.00508 -0.00164 -1.06294 D9 1.03952 0.00006 -0.00447 0.00585 0.00137 1.04089 D10 1.02269 -0.00036 -0.00602 -0.00677 -0.01277 1.00992 D11 3.12789 -0.00004 -0.00214 0.00124 -0.00091 3.12698 D12 -1.05448 -0.00015 0.00011 0.00201 0.00209 -1.05238 D13 -1.06822 -0.00001 -0.01386 -0.00265 -0.01648 -1.08470 D14 1.03698 0.00031 -0.00998 0.00536 -0.00462 1.03236 D15 3.13780 0.00020 -0.00773 0.00613 -0.00161 3.13618 D16 2.87525 -0.00052 -0.16769 -0.13133 -0.29905 2.57620 D17 0.76916 -0.00061 -0.16979 -0.13684 -0.30660 0.46256 D18 -1.29714 -0.00081 -0.17312 -0.14130 -0.31440 -1.61153 D19 -0.27165 -0.00103 -0.18256 -0.16264 -0.34523 -0.61688 D20 -2.37774 -0.00112 -0.18465 -0.16815 -0.35279 -2.73053 D21 1.83915 -0.00132 -0.18799 -0.17261 -0.36058 1.47857 D22 -3.13824 0.00057 0.01732 0.03001 0.04729 -3.09094 D23 -0.00205 0.00006 0.00218 -0.00185 0.00036 -0.00168 D24 3.13435 -0.00003 0.00551 0.00760 0.01304 -3.13579 D25 -0.03854 0.00008 -0.00580 -0.00551 -0.01124 -0.04979 D26 -3.01780 0.00033 0.09435 0.08068 0.17500 -2.84280 D27 -0.83682 0.00032 0.09056 0.08277 0.17334 -0.66349 D28 1.17703 0.00055 0.09293 0.08456 0.17751 1.35454 Item Value Threshold Converged? Maximum Force 0.005312 0.002500 NO RMS Force 0.001462 0.001667 YES Maximum Displacement 0.568465 0.010000 NO RMS Displacement 0.137949 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.577934 0.000000 3 C 1.523201 3.925358 0.000000 4 C 1.526243 1.539090 2.531783 0.000000 5 O 3.646813 1.206842 4.897396 2.411189 0.000000 6 O 2.437841 4.905443 1.201883 3.565250 5.824970 7 O 2.843178 1.370962 4.309359 2.439245 2.275116 8 O 2.394486 4.283528 1.387975 2.838606 5.212644 9 O 2.382041 2.398007 2.902730 1.412233 2.708476 10 H 2.155488 2.122205 2.767057 1.103007 2.902140 11 H 1.093659 2.812636 2.130075 2.157682 4.005186 12 H 1.092033 2.854981 2.125398 2.164883 3.794405 13 H 3.795920 1.897329 5.277218 3.266550 2.316758 14 H 3.225729 5.229077 1.901977 3.745721 6.118621 15 H 3.201270 2.366069 3.844386 1.928332 2.229181 6 7 8 9 10 6 O 0.000000 7 O 5.274176 0.000000 8 O 2.275749 4.708323 0.000000 9 O 3.646950 3.592810 3.304344 0.000000 10 H 3.928204 2.858201 2.505184 2.076796 0.000000 11 H 3.033339 2.559078 2.715271 3.329850 2.485156 12 H 2.576354 3.078908 3.306611 2.638487 3.067856 13 H 6.220977 0.984443 5.667336 4.270744 3.659984 14 H 2.302169 5.678879 0.982425 3.995663 3.426653 15 H 4.618589 3.714587 4.099855 0.973449 2.416242 11 12 13 14 15 11 H 0.000000 12 H 1.777488 0.000000 13 H 3.523674 3.917379 0.000000 14 H 3.570851 4.008773 6.642072 0.000000 15 H 4.038183 3.432870 4.210889 4.803752 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 -0.563123 -0.648254 -0.393411 2 6 0 1.917413 -0.106459 0.052848 3 6 0 -2.002134 -0.229113 -0.121921 4 6 0 0.445849 0.298982 0.250122 5 8 0 2.804398 0.706449 -0.041515 6 8 0 -2.888390 -0.149854 -0.929876 7 8 0 2.123115 -1.461881 0.060238 8 8 0 -2.198809 -0.009004 1.234303 9 8 0 0.255777 1.586565 -0.297970 10 1 0 0.283503 0.311441 1.341045 11 1 0 -0.427767 -1.658422 0.003236 12 1 0 -0.425761 -0.673579 -1.476475 13 1 0 3.095163 -1.591934 -0.025415 14 1 0 -3.142537 0.249139 1.323165 15 1 0 1.060638 2.094223 -0.092822 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4081711 0.8749982 0.8029481 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 461.9950095351 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) = -532.165202151 A.U. after 15 cycles Convg = 0.4875D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.017734116 RMS 0.003508442 Step number 7 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 8.93D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00165 0.00236 0.01348 0.01463 0.02155 Eigenvalues --- 0.03981 0.04006 0.04105 0.04448 0.05023 Eigenvalues --- 0.05449 0.05536 0.08391 0.09665 0.13051 Eigenvalues --- 0.16021 0.16128 0.17289 0.18253 0.19982 Eigenvalues --- 0.22186 0.24999 0.25203 0.25437 0.27224 Eigenvalues --- 0.29075 0.34271 0.34302 0.34432 0.38164 Eigenvalues --- 0.39717 0.41019 0.51305 0.76987 0.81227 Eigenvalues --- 0.92664 0.94281 1.01693 1.381871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.49469 -0.85606 -0.19338 0.23859 0.35500 DIIS coeff's: -0.05937 0.02054 Cosine: 0.985 > 0.560 Length: 1.878 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.07565788 RMS(Int)= 0.00363353 Iteration 2 RMS(Cart)= 0.00420685 RMS(Int)= 0.00004381 Iteration 3 RMS(Cart)= 0.00001408 RMS(Int)= 0.00004275 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004275 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87843 -0.00350 -0.00750 -0.00047 -0.00797 2.87046 R2 2.88418 0.00118 0.00321 0.00265 0.00585 2.89003 R3 2.06672 0.00091 0.00103 0.00127 0.00230 2.06902 R4 2.06364 0.00009 -0.00016 0.00117 0.00101 2.06465 R5 2.90846 -0.00510 -0.00938 -0.00504 -0.01441 2.89405 R6 2.28060 0.00460 0.00327 0.00116 0.00443 2.28503 R7 2.59074 -0.01623 -0.00950 -0.00020 -0.00970 2.58104 R8 2.27123 0.00447 0.00363 0.00006 0.00369 2.27492 R9 2.62289 -0.01773 -0.00941 0.00126 -0.00815 2.61474 R10 2.66873 -0.00033 -0.00150 -0.00351 -0.00500 2.66373 R11 2.08438 -0.00003 0.00053 -0.00003 0.00050 2.08489 R12 1.86033 -0.00701 -0.00939 0.00066 -0.00873 1.85159 R13 1.85651 -0.00633 -0.00921 0.00132 -0.00789 1.84862 R14 1.83955 -0.00004 0.00032 0.00043 0.00075 1.84030 A1 1.95909 0.00138 0.00653 0.00252 0.00903 1.96812 A2 1.88225 -0.00008 0.00314 -0.00455 -0.00147 1.88079 A3 1.87757 -0.00043 -0.00282 0.00197 -0.00083 1.87674 A4 1.91613 -0.00072 -0.00354 0.00173 -0.00180 1.91433 A5 1.92775 -0.00029 -0.00081 -0.00231 -0.00311 1.92464 A6 1.89939 0.00013 -0.00264 0.00055 -0.00206 1.89733 A7 2.13566 0.00200 -0.00073 0.01127 0.01059 2.14625 A8 1.98582 -0.00054 -0.00036 -0.01039 -0.01070 1.97512 A9 2.16047 -0.00147 0.00021 0.00024 0.00050 2.16097 A10 2.20801 -0.00114 -0.00268 -0.00351 -0.00625 2.20177 A11 1.93014 0.00240 0.00134 0.00733 0.00861 1.93876 A12 2.14351 -0.00121 0.00093 -0.00208 -0.00121 2.14230 A13 1.99823 -0.00107 -0.00097 -0.01468 -0.01571 1.98253 A14 1.88939 0.00003 -0.00052 0.00316 0.00268 1.89207 A15 1.90364 -0.00000 -0.00272 -0.00220 -0.00504 1.89860 A16 1.89559 0.00077 0.00360 0.00796 0.01155 1.90715 A17 1.84468 0.00005 -0.00263 -0.00158 -0.00438 1.84030 A18 1.93237 0.00026 0.00352 0.00783 0.01135 1.94372 A19 1.85281 -0.00009 0.00216 0.00263 0.00479 1.85761 A20 1.84021 0.00001 0.00138 0.00304 0.00442 1.84463 A21 1.85709 0.00098 -0.00235 0.00907 0.00672 1.86381 D1 2.31649 -0.00042 0.01061 -0.00073 0.00991 2.32640 D2 -0.88323 0.00043 0.00711 0.03257 0.03969 -0.84354 D3 -1.85382 -0.00052 0.01238 -0.00006 0.01231 -1.84151 D4 1.22964 0.00033 0.00888 0.03323 0.04209 1.27173 D5 0.19228 -0.00063 0.00946 -0.00076 0.00870 0.20098 D6 -3.00744 0.00022 0.00596 0.03254 0.03848 -2.96896 D7 3.10319 -0.00031 -0.00484 -0.03677 -0.04157 3.06163 D8 -1.06294 -0.00002 -0.00129 -0.03397 -0.03523 -1.09817 D9 1.04089 0.00031 0.00104 -0.02390 -0.02286 1.01803 D10 1.00992 -0.00062 -0.01053 -0.03384 -0.04438 0.96554 D11 3.12698 -0.00032 -0.00698 -0.03104 -0.03804 3.08893 D12 -1.05238 0.00001 -0.00465 -0.02097 -0.02567 -1.07805 D13 -1.08470 -0.00014 -0.00459 -0.03418 -0.03874 -1.12344 D14 1.03236 0.00016 -0.00104 -0.03138 -0.03241 0.99995 D15 3.13618 0.00049 0.00129 -0.02130 -0.02004 3.11615 D16 2.57620 -0.00032 -0.05997 -0.09976 -0.15980 2.41640 D17 0.46256 -0.00021 -0.06124 -0.09987 -0.16113 0.30143 D18 -1.61153 -0.00092 -0.06577 -0.11221 -0.17797 -1.78950 D19 -0.61688 -0.00037 -0.07446 -0.07647 -0.15095 -0.76784 D20 -2.73053 -0.00027 -0.07573 -0.07658 -0.15227 -2.88280 D21 1.47857 -0.00098 -0.08026 -0.08893 -0.16912 1.30945 D22 -3.09094 0.00017 0.01584 -0.00831 0.00762 -3.08333 D23 -0.00168 0.00023 0.00126 0.01572 0.01689 0.01521 D24 -3.13579 -0.00035 0.00246 -0.01448 -0.01204 3.13535 D25 -0.04979 0.00046 -0.00098 0.01728 0.01633 -0.03346 D26 -2.84280 0.00096 0.03316 0.10431 0.13748 -2.70532 D27 -0.66349 0.00015 0.03391 0.09331 0.12718 -0.53631 D28 1.35454 0.00079 0.03476 0.10038 0.13517 1.48972 Item Value Threshold Converged? Maximum Force 0.017734 0.002500 NO RMS Force 0.003508 0.001667 NO Maximum Displacement 0.239401 0.010000 NO RMS Displacement 0.075218 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.561029 0.000000 3 C 1.518983 3.911964 0.000000 4 C 1.529339 1.531463 2.538500 0.000000 5 O 3.601405 1.209187 4.881426 2.413109 0.000000 6 O 2.431875 4.897974 1.203835 3.573680 5.795285 7 O 2.862797 1.365829 4.290582 2.420045 2.272842 8 O 2.394557 4.261626 1.383663 2.835288 5.228972 9 O 2.384799 2.399431 2.934288 1.409585 2.696176 10 H 2.154667 2.112423 2.762058 1.103274 2.965602 11 H 1.094876 2.773300 2.126197 2.159999 3.949637 12 H 1.092567 2.851336 2.121492 2.165763 3.709275 13 H 3.796710 1.892807 5.251287 3.248042 2.316891 14 H 3.222053 5.207248 1.898307 3.741556 6.135329 15 H 3.186330 2.337904 3.886512 1.930881 2.188731 6 7 8 9 10 6 O 0.000000 7 O 5.287038 0.000000 8 O 2.272816 4.629161 0.000000 9 O 3.682479 3.605391 3.317444 0.000000 10 H 3.925633 2.756659 2.493198 2.082631 0.000000 11 H 3.023886 2.528903 2.736157 3.331073 2.492499 12 H 2.567138 3.187084 3.302274 2.625756 3.066518 13 H 6.222154 0.979821 5.592758 4.282451 3.579593 14 H 2.300679 5.600230 0.978247 4.013500 3.413127 15 H 4.654508 3.686072 4.163490 0.973847 2.479857 11 12 13 14 15 11 H 0.000000 12 H 1.777603 0.000000 13 H 3.473107 3.991738 0.000000 14 H 3.585111 4.000360 6.566687 0.000000 15 H 4.021903 3.369686 4.178216 4.877536 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 -0.560241 -0.566764 -0.488796 2 6 0 1.906529 -0.120543 0.035420 3 6 0 -1.999789 -0.220797 -0.149213 4 6 0 0.450372 0.286427 0.279060 5 8 0 2.797230 0.682539 -0.118997 6 8 0 -2.893377 -0.047586 -0.937069 7 8 0 2.098601 -1.472492 0.064215 8 8 0 -2.186886 -0.158280 1.220316 9 8 0 0.274207 1.632967 -0.098732 10 1 0 0.283527 0.147295 1.360735 11 1 0 -0.405951 -1.624360 -0.251225 12 1 0 -0.433322 -0.427178 -1.564952 13 1 0 3.061138 -1.618144 -0.046953 14 1 0 -3.128766 0.072879 1.348364 15 1 0 1.123941 2.082380 0.057339 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3853919 0.8795145 0.8063166 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 462.5030573130 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) = -532.166330753 A.U. after 13 cycles Convg = 0.7564D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.015929940 RMS 0.002719751 Step number 8 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.25D+01 RLast= 4.79D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00151 0.00243 0.01223 0.01444 0.02554 Eigenvalues --- 0.03987 0.04005 0.04134 0.04525 0.05148 Eigenvalues --- 0.05419 0.05677 0.08167 0.09674 0.12996 Eigenvalues --- 0.15991 0.16177 0.16981 0.18231 0.19261 Eigenvalues --- 0.21959 0.22853 0.25145 0.25441 0.27029 Eigenvalues --- 0.28830 0.33459 0.34283 0.34325 0.34682 Eigenvalues --- 0.38368 0.41040 0.48571 0.51309 0.76987 Eigenvalues --- 0.83292 0.93050 0.94332 1.020991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.87005 -1.33116 0.46111 Cosine: 0.971 > 0.840 Length: 0.894 GDIIS step was calculated using 3 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.05194878 RMS(Int)= 0.00389900 Iteration 2 RMS(Cart)= 0.00425401 RMS(Int)= 0.00009324 Iteration 3 RMS(Cart)= 0.00003503 RMS(Int)= 0.00009018 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009018 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87046 -0.00167 -0.00875 -0.00446 -0.01321 2.85725 R2 2.89003 0.00104 0.00455 0.00707 0.01162 2.90165 R3 2.06902 0.00041 0.00298 0.00063 0.00361 2.07263 R4 2.06465 -0.00023 0.00033 -0.00085 -0.00052 2.06414 R5 2.89405 -0.00227 -0.01402 -0.00721 -0.02122 2.87282 R6 2.28503 0.00186 0.00644 0.00171 0.00815 2.29319 R7 2.58104 -0.01274 -0.02224 -0.01206 -0.03430 2.54674 R8 2.27492 0.00254 0.00621 0.00281 0.00902 2.28393 R9 2.61474 -0.01593 -0.02521 -0.01506 -0.04027 2.57448 R10 2.66373 -0.00077 0.00076 -0.00694 -0.00618 2.65755 R11 2.08489 -0.00005 -0.00092 0.00025 -0.00067 2.08422 R12 1.85159 -0.00313 -0.00924 -0.00465 -0.01389 1.83771 R13 1.84862 -0.00268 -0.00818 -0.00404 -0.01223 1.83639 R14 1.84030 -0.00019 -0.00012 0.00011 -0.00001 1.84030 A1 1.96812 0.00064 0.00510 0.00546 0.01056 1.97868 A2 1.88079 0.00033 0.00265 0.00607 0.00877 1.88955 A3 1.87674 -0.00038 0.00088 -0.00566 -0.00475 1.87199 A4 1.91433 -0.00059 -0.00578 -0.00137 -0.00724 1.90709 A5 1.92464 -0.00012 -0.00099 -0.00472 -0.00573 1.91890 A6 1.89733 0.00013 -0.00187 0.00026 -0.00165 1.89569 A7 2.14625 0.00083 0.00563 0.00264 0.00818 2.15443 A8 1.97512 0.00079 -0.00295 -0.00051 -0.00354 1.97158 A9 2.16097 -0.00164 -0.00177 -0.00457 -0.00642 2.15456 A10 2.20177 -0.00055 -0.00895 -0.00505 -0.01437 2.18740 A11 1.93876 0.00138 0.01183 0.00391 0.01537 1.95413 A12 2.14230 -0.00085 -0.00140 -0.00074 -0.00251 2.13979 A13 1.98253 -0.00059 -0.00930 -0.00868 -0.01796 1.96457 A14 1.89207 0.00051 0.00049 0.00352 0.00402 1.89609 A15 1.89860 -0.00023 -0.00178 -0.00440 -0.00615 1.89246 A16 1.90715 -0.00008 0.00461 0.00195 0.00651 1.91366 A17 1.84030 0.00063 -0.00213 0.01302 0.01081 1.85111 A18 1.94372 -0.00027 0.00838 -0.00565 0.00267 1.94639 A19 1.85761 -0.00021 0.00333 0.00541 0.00874 1.86635 A20 1.84463 -0.00054 0.00413 -0.00025 0.00388 1.84851 A21 1.86381 -0.00000 0.00740 -0.00379 0.00361 1.86742 D1 2.32640 0.00024 -0.03403 0.04982 0.01573 2.34213 D2 -0.84354 -0.00040 0.00367 -0.02416 -0.02051 -0.86405 D3 -1.84151 0.00013 -0.03628 0.05570 0.01945 -1.82206 D4 1.27173 -0.00051 0.00142 -0.01829 -0.01679 1.25495 D5 0.20098 0.00025 -0.03658 0.05619 0.01957 0.22055 D6 -2.96896 -0.00039 0.00111 -0.01779 -0.01667 -2.98563 D7 3.06163 0.00040 -0.02994 0.07078 0.04083 3.10246 D8 -1.09817 0.00028 -0.02990 0.07006 0.04016 -1.05801 D9 1.01803 0.00012 -0.02052 0.06270 0.04213 1.06016 D10 0.96554 -0.00003 -0.03272 0.06045 0.02778 0.99333 D11 3.08893 -0.00015 -0.03268 0.05973 0.02711 3.11605 D12 -1.07805 -0.00031 -0.02330 0.05237 0.02908 -1.04897 D13 -1.12344 0.00026 -0.02611 0.06392 0.03780 -1.08564 D14 0.99995 0.00014 -0.02607 0.06321 0.03713 1.03708 D15 3.11615 -0.00002 -0.01669 0.05585 0.03910 -3.12794 D16 2.41640 0.00028 -0.00114 -0.08405 -0.08516 2.33124 D17 0.30143 0.00007 0.00119 -0.08413 -0.08289 0.21854 D18 -1.78950 0.00008 -0.00987 -0.08578 -0.09571 -1.88521 D19 -0.76784 -0.00038 0.02786 -0.14579 -0.11792 -0.88575 D20 -2.88280 -0.00058 0.03019 -0.14586 -0.11565 -2.99845 D21 1.30945 -0.00058 0.01913 -0.14752 -0.12847 1.18098 D22 -3.08333 0.00022 -0.01518 0.03192 0.01670 -3.06662 D23 0.01521 -0.00037 0.01453 -0.03021 -0.01564 -0.00043 D24 3.13535 0.00037 -0.01649 0.03859 0.02215 -3.12568 D25 -0.03346 -0.00024 0.01939 -0.03252 -0.01318 -0.04664 D26 -2.70532 0.00073 0.03892 0.13597 0.17493 -2.53040 D27 -0.53631 0.00028 0.03073 0.12877 0.15946 -0.37684 D28 1.48972 0.00085 0.03575 0.14257 0.17831 1.66803 Item Value Threshold Converged? Maximum Force 0.015930 0.002500 NO RMS Force 0.002720 0.001667 NO Maximum Displacement 0.178502 0.010000 NO RMS Displacement 0.051483 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.541660 0.000000 3 C 1.511992 3.896369 0.000000 4 C 1.535486 1.520233 2.546695 0.000000 5 O 3.568342 1.213502 4.856482 2.411824 0.000000 6 O 2.420804 4.870016 1.208606 3.584533 5.746245 7 O 2.875388 1.347679 4.294157 2.392901 2.256454 8 O 2.383896 4.285245 1.362355 2.861867 5.268440 9 O 2.390746 2.392971 2.927102 1.406314 2.691810 10 H 2.155209 2.110752 2.787747 1.102919 3.005491 11 H 1.096787 2.758568 2.128018 2.161511 3.925876 12 H 1.092293 2.808485 2.111664 2.166812 3.628276 13 H 3.792262 1.877607 5.241854 3.219976 2.301239 14 H 3.205489 5.224152 1.877838 3.765480 6.168772 15 H 3.156491 2.299251 3.879314 1.930466 2.141787 6 7 8 9 10 6 O 0.000000 7 O 5.289435 0.000000 8 O 2.256325 4.634791 0.000000 9 O 3.690980 3.590505 3.312332 0.000000 10 H 3.959992 2.681684 2.554678 2.081363 0.000000 11 H 3.015585 2.546018 2.730941 3.333744 2.476232 12 H 2.545378 3.208983 3.284832 2.644958 3.064419 13 H 6.205509 0.972473 5.597792 4.267009 3.516709 14 H 2.281937 5.599178 0.971777 4.011357 3.475766 15 H 4.638312 3.631795 4.221594 0.973843 2.548903 11 12 13 14 15 11 H 0.000000 12 H 1.777884 0.000000 13 H 3.470713 3.986974 0.000000 14 H 3.570896 3.975212 6.564247 0.000000 15 H 3.997010 3.298176 4.118094 4.941453 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 -0.557609 -0.543324 -0.490940 2 6 0 1.898685 -0.126225 0.011738 3 6 0 -1.993126 -0.202261 -0.160657 4 6 0 0.463224 0.269249 0.318592 5 8 0 2.782870 0.677327 -0.200643 6 8 0 -2.869930 -0.010520 -0.970088 7 8 0 2.106364 -1.455417 0.091460 8 8 0 -2.222762 -0.210312 1.182180 9 8 0 0.277880 1.634107 0.034813 10 1 0 0.309724 0.054179 1.389393 11 1 0 -0.404927 -1.612022 -0.297253 12 1 0 -0.418148 -0.359051 -1.558506 13 1 0 3.057024 -1.602615 -0.050961 14 1 0 -3.164323 0.003205 1.292738 15 1 0 1.158223 2.050189 0.050400 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4133067 0.8802380 0.8089690 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 463.7520533897 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) = -532.167264734 A.U. after 12 cycles Convg = 0.9889D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003566514 RMS 0.001057487 Step number 9 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.73D-01 RLast= 4.19D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00147 0.00239 0.01108 0.01446 0.02957 Eigenvalues --- 0.03977 0.04008 0.04106 0.04560 0.05280 Eigenvalues --- 0.05482 0.05697 0.08169 0.09796 0.13135 Eigenvalues --- 0.16042 0.16180 0.17106 0.17988 0.19532 Eigenvalues --- 0.22260 0.23257 0.25129 0.25782 0.26952 Eigenvalues --- 0.28881 0.34278 0.34285 0.34441 0.36768 Eigenvalues --- 0.38402 0.41071 0.46728 0.51350 0.76987 Eigenvalues --- 0.83502 0.93352 0.94313 1.019361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.75769 0.71464 -0.64934 0.17701 Cosine: 0.831 > 0.710 Length: 0.939 GDIIS step was calculated using 4 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.02297098 RMS(Int)= 0.00045611 Iteration 2 RMS(Cart)= 0.00055197 RMS(Int)= 0.00002832 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00002832 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85725 0.00137 -0.00126 0.00193 0.00067 2.85792 R2 2.90165 0.00033 -0.00026 0.00340 0.00314 2.90478 R3 2.07263 -0.00055 0.00059 -0.00138 -0.00079 2.07183 R4 2.06414 -0.00000 0.00039 -0.00057 -0.00018 2.06395 R5 2.87282 0.00218 -0.00223 0.00343 0.00120 2.87402 R6 2.29319 -0.00111 0.00111 -0.00112 -0.00001 2.29318 R7 2.54674 0.00010 -0.00157 -0.00344 -0.00501 2.54174 R8 2.28393 -0.00080 0.00071 -0.00021 0.00050 2.28443 R9 2.57448 -0.00329 -0.00105 -0.00768 -0.00873 2.56575 R10 2.65755 0.00067 0.00110 -0.00164 -0.00054 2.65701 R11 2.08422 0.00005 -0.00012 0.00028 0.00016 2.08437 R12 1.83771 0.00357 -0.00139 0.00269 0.00131 1.83901 R13 1.83639 0.00354 -0.00127 0.00281 0.00154 1.83793 R14 1.84030 0.00041 0.00006 0.00059 0.00065 1.84095 A1 1.97868 -0.00127 0.00065 -0.00364 -0.00299 1.97568 A2 1.88955 -0.00008 -0.00131 -0.00094 -0.00223 1.88732 A3 1.87199 0.00048 0.00137 -0.00021 0.00118 1.87317 A4 1.90709 0.00057 -0.00071 0.00138 0.00064 1.90773 A5 1.91890 0.00046 0.00058 0.00157 0.00213 1.92104 A6 1.89569 -0.00014 -0.00060 0.00199 0.00137 1.89706 A7 2.15443 -0.00216 0.00164 -0.00604 -0.00445 2.14999 A8 1.97158 0.00186 -0.00176 0.00810 0.00629 1.97787 A9 2.15456 0.00040 0.00094 -0.00070 0.00019 2.15475 A10 2.18740 0.00042 -0.00082 0.00077 -0.00004 2.18736 A11 1.95413 -0.00079 0.00201 -0.00166 0.00036 1.95449 A12 2.13979 0.00045 -0.00010 0.00115 0.00107 2.14086 A13 1.96457 0.00028 -0.00139 0.00158 0.00017 1.96473 A14 1.89609 0.00091 -0.00042 0.00657 0.00618 1.90227 A15 1.89246 -0.00004 0.00011 -0.00057 -0.00050 1.89196 A16 1.91366 -0.00066 0.00179 -0.00256 -0.00079 1.91287 A17 1.85111 0.00004 -0.00404 0.00625 0.00212 1.85323 A18 1.94639 -0.00058 0.00414 -0.01171 -0.00758 1.93881 A19 1.86635 -0.00023 -0.00018 0.00048 0.00030 1.86665 A20 1.84851 0.00014 0.00126 -0.00050 0.00076 1.84927 A21 1.86742 -0.00090 0.00289 -0.00742 -0.00453 1.86289 D1 2.34213 -0.00055 -0.01550 0.00448 -0.01100 2.33113 D2 -0.86405 0.00074 0.01187 0.00908 0.02091 -0.84314 D3 -1.82206 -0.00071 -0.01694 0.00319 -0.01370 -1.83576 D4 1.25495 0.00058 0.01044 0.00779 0.01821 1.27316 D5 0.22055 -0.00067 -0.01758 0.00494 -0.01262 0.20793 D6 -2.98563 0.00063 0.00979 0.00954 0.01929 -2.96634 D7 3.10246 -0.00014 -0.02714 0.04213 0.01499 3.11744 D8 -1.05801 -0.00015 -0.02608 0.04449 0.01841 -1.03960 D9 1.06016 -0.00032 -0.02125 0.03387 0.01260 1.07276 D10 0.99333 0.00041 -0.02543 0.04477 0.01936 1.01269 D11 3.11605 0.00039 -0.02438 0.04714 0.02279 3.13883 D12 -1.04897 0.00022 -0.01954 0.03651 0.01697 -1.03200 D13 -1.08564 -0.00004 -0.02454 0.04054 0.01600 -1.06964 D14 1.03708 -0.00006 -0.02349 0.04291 0.01942 1.05650 D15 -3.12794 -0.00023 -0.01865 0.03229 0.01361 -3.11433 D16 2.33124 -0.00063 -0.00191 -0.05446 -0.05640 2.27484 D17 0.21854 -0.00152 -0.00175 -0.06208 -0.06382 0.15472 D18 -1.88521 -0.00050 -0.00522 -0.05036 -0.05558 -1.94080 D19 -0.88575 0.00090 0.01838 -0.03481 -0.01643 -0.90218 D20 -2.99845 0.00001 0.01855 -0.04242 -0.02385 -3.02231 D21 1.18098 0.00103 0.01508 -0.03071 -0.01561 1.16537 D22 -3.06662 -0.00096 -0.00882 -0.01546 -0.02426 -3.09088 D23 -0.00043 0.00044 0.01171 0.00393 0.01561 0.01517 D24 -3.12568 -0.00069 -0.01337 -0.00217 -0.01562 -3.14131 D25 -0.04664 0.00057 0.01290 0.00227 0.01526 -0.03138 D26 -2.53040 0.00026 -0.00843 0.06718 0.05875 -2.47165 D27 -0.37684 0.00078 -0.00925 0.07177 0.06248 -0.31436 D28 1.66803 0.00007 -0.01078 0.07080 0.06005 1.72808 Item Value Threshold Converged? Maximum Force 0.003567 0.002500 NO RMS Force 0.001057 0.001667 YES Maximum Displacement 0.072757 0.010000 NO RMS Displacement 0.022912 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.543713 0.000000 3 C 1.512346 3.897164 0.000000 4 C 1.537145 1.520868 2.545875 0.000000 5 O 3.551529 1.213498 4.838709 2.409554 0.000000 6 O 2.421330 4.866447 1.208870 3.581104 5.714024 7 O 2.890374 1.345029 4.311759 2.396240 2.254200 8 O 2.380755 4.281048 1.357736 2.848079 5.254967 9 O 2.397175 2.392605 2.921976 1.406028 2.680618 10 H 2.156349 2.112979 2.791661 1.103003 3.023904 11 H 1.096366 2.769626 2.126365 2.163127 3.924514 12 H 1.092197 2.805113 2.112779 2.169755 3.592877 13 H 3.799650 1.876008 5.253820 3.223468 2.299286 14 H 3.203970 5.218493 1.874929 3.751379 6.150029 15 H 3.144960 2.281751 3.868474 1.927384 2.112899 6 7 8 9 10 6 O 0.000000 7 O 5.306974 0.000000 8 O 2.253088 4.654071 0.000000 9 O 3.682568 3.592289 3.275462 0.000000 10 H 3.962638 2.681218 2.549712 2.075909 0.000000 11 H 3.018670 2.574485 2.734915 3.338523 2.471278 12 H 2.545934 3.216410 3.280313 2.663188 3.066340 13 H 6.213326 0.973164 5.618327 4.265746 3.525567 14 H 2.279195 5.619965 0.972590 3.969907 3.471180 15 H 4.616116 3.613767 4.199336 0.974186 2.563338 11 12 13 14 15 11 H 0.000000 12 H 1.778339 0.000000 13 H 3.494569 3.979791 0.000000 14 H 3.577600 3.972074 6.585542 0.000000 15 H 3.988811 3.280433 4.095146 4.914228 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 -0.554526 -0.563042 -0.481955 2 6 0 1.899321 -0.120813 0.021582 3 6 0 -1.992220 -0.218185 -0.163675 4 6 0 0.459359 0.260713 0.328157 5 8 0 2.759320 0.692406 -0.246095 6 8 0 -2.861818 -0.024032 -0.980663 7 8 0 2.132561 -1.441855 0.119302 8 8 0 -2.223203 -0.186658 1.173897 9 8 0 0.264217 1.625618 0.052715 10 1 0 0.305850 0.046121 1.399139 11 1 0 -0.404963 -1.628885 -0.273079 12 1 0 -0.407915 -0.391822 -1.550638 13 1 0 3.081925 -1.575478 -0.047738 14 1 0 -3.163196 0.040478 1.277597 15 1 0 1.148075 2.033716 0.016812 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4200814 0.8813638 0.8113255 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 464.1167482905 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) = -532.167500428 A.U. after 12 cycles Convg = 0.6986D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002907822 RMS 0.000723208 Step number 10 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.68D-01 RLast= 1.68D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00107 0.00252 0.00931 0.01446 0.03896 Eigenvalues --- 0.04007 0.04096 0.04140 0.04788 0.05421 Eigenvalues --- 0.05538 0.05801 0.08220 0.09766 0.13124 Eigenvalues --- 0.15982 0.16234 0.17159 0.17620 0.19479 Eigenvalues --- 0.21800 0.24131 0.25054 0.25183 0.27299 Eigenvalues --- 0.29087 0.34279 0.34285 0.34416 0.37520 Eigenvalues --- 0.38931 0.40870 0.50671 0.52207 0.76986 Eigenvalues --- 0.78872 0.92531 0.94411 1.022811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.27063 -0.08124 -0.00711 -0.12856 -0.72326 DIIS coeff's: 0.80378 0.07534 -0.20797 0.02586 -0.02746 Cosine: 0.839 > 0.000 Length: 0.980 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.02682547 RMS(Int)= 0.00142128 Iteration 2 RMS(Cart)= 0.00146766 RMS(Int)= 0.00002191 Iteration 3 RMS(Cart)= 0.00000421 RMS(Int)= 0.00002172 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002172 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85792 0.00158 0.00109 0.00169 0.00278 2.86070 R2 2.90478 -0.00038 0.00200 0.00045 0.00245 2.90724 R3 2.07183 -0.00008 0.00106 -0.00104 0.00002 2.07185 R4 2.06395 0.00003 0.00007 -0.00014 -0.00007 2.06389 R5 2.87402 0.00164 -0.00092 0.00247 0.00154 2.87557 R6 2.29318 -0.00017 0.00172 -0.00099 0.00073 2.29391 R7 2.54174 0.00145 -0.00634 -0.00053 -0.00687 2.53487 R8 2.28443 -0.00061 0.00145 -0.00082 0.00064 2.28507 R9 2.56575 -0.00028 -0.00863 -0.00363 -0.01226 2.55349 R10 2.65701 0.00092 -0.00097 0.00166 0.00069 2.65770 R11 2.08437 -0.00012 0.00020 -0.00097 -0.00077 2.08361 R12 1.83901 0.00291 0.00230 0.00061 0.00291 1.84193 R13 1.83793 0.00283 0.00298 0.00026 0.00323 1.84116 R14 1.84095 0.00038 -0.00012 0.00134 0.00123 1.84217 A1 1.97568 -0.00114 -0.00007 -0.00653 -0.00660 1.96909 A2 1.88732 0.00031 0.00146 -0.00173 -0.00023 1.88709 A3 1.87317 0.00031 0.00066 0.00033 0.00101 1.87418 A4 1.90773 0.00031 -0.00172 0.00250 0.00073 1.90846 A5 1.92104 0.00045 -0.00091 0.00526 0.00431 1.92535 A6 1.89706 -0.00022 0.00072 0.00022 0.00092 1.89798 A7 2.14999 -0.00120 0.00254 -0.00683 -0.00424 2.14574 A8 1.97787 0.00041 -0.00115 0.00367 0.00257 1.98045 A9 2.15475 0.00078 -0.00115 0.00303 0.00192 2.15667 A10 2.18736 -0.00001 -0.00262 0.00015 -0.00247 2.18489 A11 1.95449 -0.00044 0.00503 -0.00493 0.00011 1.95460 A12 2.14086 0.00044 -0.00236 0.00474 0.00238 2.14324 A13 1.96473 -0.00067 -0.00475 -0.00560 -0.01034 1.95440 A14 1.90227 0.00080 0.00329 0.00582 0.00910 1.91137 A15 1.89196 0.00001 -0.00194 0.00238 0.00047 1.89243 A16 1.91287 -0.00030 0.00150 -0.00360 -0.00207 1.91080 A17 1.85323 0.00038 0.00223 0.00370 0.00593 1.85916 A18 1.93881 -0.00026 -0.00050 -0.00289 -0.00340 1.93541 A19 1.86665 -0.00023 -0.00413 0.00329 -0.00083 1.86581 A20 1.84927 0.00028 -0.00256 0.00385 0.00129 1.85055 A21 1.86289 -0.00011 0.00356 -0.00535 -0.00179 1.86110 D1 2.33113 0.00016 -0.00366 0.00325 -0.00042 2.33071 D2 -0.84314 -0.00015 -0.00171 0.00203 0.00031 -0.84283 D3 -1.83576 0.00003 -0.00490 0.00099 -0.00388 -1.83963 D4 1.27316 -0.00028 -0.00295 -0.00023 -0.00315 1.27001 D5 0.20793 0.00009 -0.00287 0.00052 -0.00238 0.20554 D6 -2.96634 -0.00021 -0.00093 -0.00070 -0.00165 -2.96799 D7 3.11744 0.00005 0.00862 -0.01796 -0.00933 3.10812 D8 -1.03960 -0.00021 0.00971 -0.02216 -0.01247 -1.05207 D9 1.07276 -0.00004 0.00991 -0.02076 -0.01087 1.06189 D10 1.01269 0.00019 0.00794 -0.01321 -0.00521 1.00747 D11 3.13883 -0.00007 0.00903 -0.01740 -0.00836 3.13047 D12 -1.03200 0.00010 0.00923 -0.01601 -0.00676 -1.03876 D13 -1.06964 -0.00000 0.00877 -0.01820 -0.00943 -1.07907 D14 1.05650 -0.00026 0.00986 -0.02240 -0.01258 1.04393 D15 -3.11433 -0.00009 0.01006 -0.02100 -0.01097 -3.12530 D16 2.27484 0.00026 -0.02974 -0.01747 -0.04717 2.22766 D17 0.15472 -0.00010 -0.03178 -0.01859 -0.05038 0.10434 D18 -1.94080 0.00015 -0.03326 -0.01535 -0.04863 -1.98943 D19 -0.90218 0.00006 -0.01684 -0.02140 -0.03821 -0.94039 D20 -3.02231 -0.00029 -0.01888 -0.02252 -0.04141 -3.06371 D21 1.16537 -0.00005 -0.02036 -0.01928 -0.03967 1.12570 D22 -3.09088 -0.00013 -0.00854 -0.00705 -0.01559 -3.10647 D23 0.01517 -0.00037 0.00452 -0.01122 -0.00670 0.00847 D24 -3.14131 0.00009 0.00013 -0.00146 -0.00132 3.14056 D25 -0.03138 -0.00021 0.00204 -0.00274 -0.00071 -0.03209 D26 -2.47165 0.00077 0.05950 0.06675 0.12625 -2.34540 D27 -0.31436 0.00027 0.05670 0.06126 0.11798 -0.19638 D28 1.72808 0.00040 0.06010 0.06187 0.12196 1.85004 Item Value Threshold Converged? Maximum Force 0.002908 0.002500 NO RMS Force 0.000723 0.001667 YES Maximum Displacement 0.089747 0.010000 NO RMS Displacement 0.026613 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.536661 0.000000 3 C 1.513815 3.890655 0.000000 4 C 1.538443 1.521685 2.542628 0.000000 5 O 3.528763 1.213884 4.822392 2.407897 0.000000 6 O 2.421438 4.860870 1.209207 3.577555 5.691725 7 O 2.899264 1.341393 4.312698 2.396000 2.252445 8 O 2.376849 4.268710 1.351247 2.839416 5.246265 9 O 2.406277 2.391829 2.933585 1.406392 2.671287 10 H 2.157538 2.117905 2.782104 1.102598 3.042604 11 H 1.096377 2.758439 2.127482 2.164813 3.900913 12 H 1.092162 2.803789 2.114785 2.174002 3.560890 13 H 3.799799 1.873418 5.250829 3.224358 2.297354 14 H 3.203058 5.208552 1.871408 3.744029 6.142836 15 H 3.115577 2.260717 3.861474 1.926949 2.077890 6 7 8 9 10 6 O 0.000000 7 O 5.315662 0.000000 8 O 2.249047 4.634283 0.000000 9 O 3.692794 3.591678 3.283495 0.000000 10 H 3.952622 2.669438 2.534706 2.073542 0.000000 11 H 3.019963 2.578932 2.730471 3.345665 2.475860 12 H 2.545967 3.244525 3.276103 2.672167 3.069412 13 H 6.214996 0.974705 5.601800 4.263361 3.525233 14 H 2.276904 5.603350 0.974302 3.978962 3.455440 15 H 4.594180 3.591177 4.224640 0.974835 2.604725 11 12 13 14 15 11 H 0.000000 12 H 1.778906 0.000000 13 H 3.489806 3.992115 0.000000 14 H 3.576447 3.970801 6.571639 0.000000 15 H 3.962634 3.219721 4.067287 4.942586 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 -0.551784 -0.541007 -0.507495 2 6 0 1.894295 -0.125075 0.020096 3 6 0 -1.990687 -0.212615 -0.170818 4 6 0 0.455854 0.253525 0.341146 5 8 0 2.744929 0.693458 -0.262642 6 8 0 -2.860714 0.015690 -0.978971 7 8 0 2.133451 -1.441767 0.112085 8 8 0 -2.217538 -0.239563 1.160978 9 8 0 0.272931 1.630454 0.120815 10 1 0 0.294261 0.000228 1.402019 11 1 0 -0.399269 -1.614093 -0.342363 12 1 0 -0.407464 -0.325129 -1.568337 13 1 0 3.080334 -1.571855 -0.079067 14 1 0 -3.158911 -0.017374 1.278079 15 1 0 1.160516 2.013084 -0.006031 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4111403 0.8840111 0.8138854 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 464.4593588382 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) = -532.167654495 A.U. after 12 cycles Convg = 0.9560D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004283534 RMS 0.000822360 Step number 11 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.43D+00 RLast= 2.42D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00073 0.00263 0.00711 0.01447 0.03833 Eigenvalues --- 0.04007 0.04105 0.04165 0.04972 0.05415 Eigenvalues --- 0.05683 0.05789 0.08168 0.09717 0.13106 Eigenvalues --- 0.15951 0.16207 0.17139 0.17404 0.19506 Eigenvalues --- 0.22522 0.24271 0.25151 0.25826 0.27304 Eigenvalues --- 0.29035 0.34273 0.34303 0.34403 0.36795 Eigenvalues --- 0.38486 0.41194 0.51278 0.63859 0.76972 Eigenvalues --- 0.77852 0.92547 0.94495 1.045181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.36507 0.15858 -0.12250 -0.36601 0.13139 DIIS coeff's: -0.02806 0.17467 -0.11836 -0.21542 0.04779 DIIS coeff's: -0.02715 Cosine: 0.817 > 0.000 Length: 1.511 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.07161800 RMS(Int)= 0.00995554 Iteration 2 RMS(Cart)= 0.00961811 RMS(Int)= 0.00023519 Iteration 3 RMS(Cart)= 0.00020646 RMS(Int)= 0.00007388 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007388 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86070 0.00135 0.00289 0.00166 0.00455 2.86524 R2 2.90724 -0.00004 0.00569 -0.00002 0.00567 2.91290 R3 2.07185 0.00004 -0.00028 0.00057 0.00029 2.07214 R4 2.06389 -0.00001 0.00025 -0.00003 0.00022 2.06411 R5 2.87557 0.00142 0.00011 0.00166 0.00177 2.87733 R6 2.29391 0.00034 -0.00038 0.00097 0.00058 2.29449 R7 2.53487 0.00368 0.00081 0.00055 0.00136 2.53622 R8 2.28507 -0.00017 -0.00050 0.00032 -0.00018 2.28489 R9 2.55349 0.00428 -0.00139 0.00087 -0.00052 2.55297 R10 2.65770 0.00032 -0.00662 0.00223 -0.00439 2.65331 R11 2.08361 -0.00053 0.00064 -0.00242 -0.00178 2.08183 R12 1.84193 0.00155 0.00466 -0.00160 0.00305 1.84498 R13 1.84116 0.00134 0.00519 -0.00199 0.00319 1.84436 R14 1.84217 0.00024 0.00119 0.00087 0.00205 1.84423 A1 1.96909 0.00017 -0.00081 0.00139 0.00059 1.96967 A2 1.88709 -0.00003 -0.00296 0.00159 -0.00138 1.88571 A3 1.87418 -0.00005 -0.00091 -0.00209 -0.00300 1.87118 A4 1.90846 0.00006 0.00336 0.00051 0.00388 1.91234 A5 1.92535 -0.00017 -0.00070 -0.00037 -0.00106 1.92429 A6 1.89798 0.00002 0.00201 -0.00112 0.00087 1.89885 A7 2.14574 -0.00040 0.00333 -0.00156 0.00163 2.14738 A8 1.98045 0.00007 -0.00422 0.00050 -0.00386 1.97659 A9 2.15667 0.00033 0.00130 0.00108 0.00224 2.15891 A10 2.18489 0.00013 -0.00194 0.00115 -0.00082 2.18406 A11 1.95460 -0.00012 0.00102 -0.00135 -0.00037 1.95424 A12 2.14324 -0.00002 0.00085 0.00025 0.00106 2.14430 A13 1.95440 -0.00023 -0.01478 -0.00125 -0.01609 1.93831 A14 1.91137 0.00052 0.01017 0.00412 0.01444 1.92581 A15 1.89243 -0.00005 -0.00364 0.00052 -0.00315 1.88927 A16 1.91080 -0.00015 0.00478 -0.00051 0.00444 1.91524 A17 1.85916 0.00026 0.00728 -0.00030 0.00673 1.86589 A18 1.93541 -0.00038 -0.00420 -0.00279 -0.00701 1.92840 A19 1.86581 0.00017 0.00142 -0.00074 0.00068 1.86649 A20 1.85055 0.00046 0.00011 0.00195 0.00206 1.85261 A21 1.86110 -0.00030 -0.00129 -0.00246 -0.00375 1.85735 D1 2.33071 -0.00003 0.03453 -0.01081 0.02370 2.35441 D2 -0.84283 -0.00029 0.02860 -0.00914 0.01950 -0.82334 D3 -1.83963 0.00013 0.03624 -0.00820 0.02800 -1.81163 D4 1.27001 -0.00012 0.03031 -0.00652 0.02379 1.29381 D5 0.20554 0.00011 0.03653 -0.00979 0.02673 0.23227 D6 -2.96799 -0.00015 0.03060 -0.00811 0.02252 -2.94547 D7 3.10812 0.00016 0.01671 0.00759 0.02444 3.13256 D8 -1.05207 0.00018 0.02030 0.00896 0.02922 -1.02285 D9 1.06189 -0.00000 0.01914 0.00837 0.02742 1.08931 D10 1.00747 0.00004 0.01867 0.00432 0.02312 1.03059 D11 3.13047 0.00006 0.02226 0.00569 0.02790 -3.12482 D12 -1.03876 -0.00012 0.02110 0.00509 0.02610 -1.01266 D13 -1.07907 0.00009 0.01453 0.00560 0.02027 -1.05880 D14 1.04393 0.00011 0.01812 0.00697 0.02505 1.06898 D15 -3.12530 -0.00007 0.01696 0.00638 0.02325 -3.10205 D16 2.22766 0.00013 -0.18037 -0.00254 -0.18288 2.04479 D17 0.10434 -0.00028 -0.18700 -0.00657 -0.19348 -0.08914 D18 -1.98943 0.00011 -0.18863 -0.00279 -0.19147 -2.18090 D19 -0.94039 0.00002 -0.18065 -0.00167 -0.18234 -1.12273 D20 -3.06371 -0.00039 -0.18728 -0.00570 -0.19294 3.02653 D21 1.12570 -0.00000 -0.18891 -0.00192 -0.19093 0.93477 D22 -3.10647 -0.00006 -0.00014 -0.00441 -0.00463 -3.11110 D23 0.00847 -0.00018 -0.00060 -0.00358 -0.00410 0.00437 D24 3.14056 0.00008 0.00421 -0.00286 0.00142 -3.14120 D25 -0.03209 -0.00017 -0.00144 -0.00121 -0.00272 -0.03481 D26 -2.34540 0.00030 0.20831 0.02841 0.23662 -2.10877 D27 -0.19638 0.00026 0.19962 0.02921 0.22895 0.03257 D28 1.85004 0.00026 0.20887 0.02687 0.23571 2.08575 Item Value Threshold Converged? Maximum Force 0.004284 0.002500 NO RMS Force 0.000822 0.001667 YES Maximum Displacement 0.240744 0.010000 NO RMS Displacement 0.073807 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.526056 0.000000 3 C 1.516222 3.887178 0.000000 4 C 1.541442 1.522619 2.547628 0.000000 5 O 3.455553 1.214194 4.768994 2.410056 0.000000 6 O 2.423043 4.854656 1.209110 3.588669 5.612865 7 O 2.974129 1.342112 4.370524 2.394364 2.254706 8 O 2.378382 4.271955 1.350974 2.834404 5.242182 9 O 2.419108 2.394488 2.936804 1.404070 2.677947 10 H 2.157111 2.123132 2.796395 1.101655 3.106651 11 H 1.096531 2.758135 2.128667 2.170411 3.845293 12 H 1.092279 2.779695 2.114723 2.175964 3.423967 13 H 3.846816 1.875671 5.291782 3.225488 2.301512 14 H 3.207336 5.213931 1.873783 3.744153 6.137806 15 H 3.043235 2.249976 3.802679 1.923135 2.070027 6 7 8 9 10 6 O 0.000000 7 O 5.390941 0.000000 8 O 2.249365 4.650511 0.000000 9 O 3.717868 3.590039 3.250611 0.000000 10 H 3.972201 2.591845 2.545825 2.065892 0.000000 11 H 3.011296 2.673281 2.741875 3.356379 2.469041 12 H 2.546795 3.354798 3.274266 2.698532 3.068450 13 H 6.266422 0.976320 5.619739 4.264869 3.477908 14 H 2.280024 5.623910 0.975991 3.953010 3.473011 15 H 4.520063 3.577919 4.206000 0.975922 2.675675 11 12 13 14 15 11 H 0.000000 12 H 1.779684 0.000000 13 H 3.552328 4.060575 0.000000 14 H 3.586564 3.971929 6.592841 0.000000 15 H 3.910631 3.093357 4.055755 4.926106 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 -0.544192 -0.496144 -0.555260 2 6 0 1.892076 -0.117075 -0.005842 3 6 0 -1.989220 -0.203796 -0.201206 4 6 0 0.456288 0.214246 0.377707 5 8 0 2.685868 0.719819 -0.385009 6 8 0 -2.856771 0.078265 -0.994770 7 8 0 2.195462 -1.415345 0.148167 8 8 0 -2.222190 -0.337520 1.122793 9 8 0 0.262457 1.604173 0.333599 10 1 0 0.302474 -0.164273 1.400794 11 1 0 -0.393248 -1.580731 -0.498095 12 1 0 -0.392837 -0.173690 -1.587824 13 1 0 3.135520 -1.518555 -0.094404 14 1 0 -3.167294 -0.132390 1.254165 15 1 0 1.107071 1.991126 0.034738 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3872004 0.8804544 0.8180776 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 464.2158073253 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) = -532.167760880 A.U. after 13 cycles Convg = 0.5990D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003878984 RMS 0.000748059 Step number 12 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.50D-01 RLast= 6.23D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00059 0.00265 0.01012 0.01468 0.03923 Eigenvalues --- 0.04007 0.04145 0.04478 0.05097 0.05423 Eigenvalues --- 0.05667 0.05801 0.08106 0.09731 0.13113 Eigenvalues --- 0.15996 0.16232 0.17147 0.17371 0.19751 Eigenvalues --- 0.22526 0.24215 0.25146 0.25759 0.27289 Eigenvalues --- 0.29059 0.34262 0.34313 0.34527 0.36970 Eigenvalues --- 0.38517 0.41680 0.51372 0.57790 0.76901 Eigenvalues --- 0.77170 0.92552 0.94397 1.026311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: -0.149 < 0.560 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 0.62822 0.85059 -0.31943 -0.26283 0.06324 DIIS coeff's: 0.04021 Cosine: 0.934 > 0.620 Length: 1.073 GDIIS step was calculated using 6 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.02321932 RMS(Int)= 0.00036991 Iteration 2 RMS(Cart)= 0.00042811 RMS(Int)= 0.00005215 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00005215 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86524 0.00012 0.00143 0.00232 0.00376 2.86900 R2 2.91290 0.00021 -0.00187 0.00251 0.00064 2.91354 R3 2.07214 0.00035 -0.00069 0.00130 0.00061 2.07276 R4 2.06411 0.00017 -0.00013 0.00027 0.00014 2.06424 R5 2.87733 0.00013 0.00305 0.00131 0.00435 2.88169 R6 2.29449 -0.00016 -0.00089 0.00102 0.00013 2.29462 R7 2.53622 0.00259 -0.00065 0.00252 0.00186 2.53809 R8 2.28489 -0.00018 -0.00063 0.00044 -0.00019 2.28470 R9 2.55297 0.00388 -0.00258 0.00351 0.00093 2.55390 R10 2.65331 0.00149 0.00272 0.00120 0.00392 2.65723 R11 2.08183 -0.00146 0.00037 -0.00448 -0.00411 2.07772 R12 1.84498 0.00004 0.00226 0.00051 0.00277 1.84775 R13 1.84436 -0.00025 0.00219 0.00021 0.00240 1.84675 R14 1.84423 -0.00039 -0.00010 0.00022 0.00012 1.84434 A1 1.96967 -0.00024 -0.00531 0.00277 -0.00253 1.96714 A2 1.88571 0.00013 -0.00080 0.00202 0.00123 1.88694 A3 1.87118 0.00008 0.00231 -0.00215 0.00016 1.87134 A4 1.91234 0.00010 -0.00017 0.00152 0.00134 1.91368 A5 1.92429 0.00010 0.00352 -0.00258 0.00093 1.92522 A6 1.89885 -0.00017 0.00059 -0.00172 -0.00114 1.89771 A7 2.14738 -0.00027 -0.00462 0.00101 -0.00382 2.14355 A8 1.97659 -0.00011 0.00447 -0.00155 0.00271 1.97930 A9 2.15891 0.00041 0.00076 0.00087 0.00142 2.16033 A10 2.18406 -0.00008 0.00085 -0.00036 0.00047 2.18453 A11 1.95424 -0.00008 -0.00169 0.00080 -0.00092 1.95332 A12 2.14430 0.00016 0.00123 -0.00064 0.00056 2.14485 A13 1.93831 -0.00093 0.00355 -0.00768 -0.00410 1.93420 A14 1.92581 0.00084 -0.00055 0.00673 0.00614 1.93195 A15 1.88927 0.00025 0.00216 0.00132 0.00351 1.89278 A16 1.91524 -0.00038 -0.00391 -0.00180 -0.00570 1.90954 A17 1.86589 0.00074 -0.00027 0.00883 0.00861 1.87450 A18 1.92840 -0.00053 -0.00096 -0.00748 -0.00844 1.91996 A19 1.86649 0.00010 -0.00170 0.00092 -0.00078 1.86571 A20 1.85261 0.00013 -0.00061 0.00226 0.00165 1.85427 A21 1.85735 0.00043 -0.00083 0.00017 -0.00065 1.85670 D1 2.35441 -0.00010 -0.01279 -0.00408 -0.01688 2.33753 D2 -0.82334 -0.00017 -0.00324 -0.00997 -0.01322 -0.83656 D3 -1.81163 -0.00004 -0.01696 0.00099 -0.01596 -1.82759 D4 1.29381 -0.00011 -0.00740 -0.00490 -0.01230 1.28151 D5 0.23227 -0.00014 -0.01546 -0.00111 -0.01657 0.21570 D6 -2.94547 -0.00020 -0.00591 -0.00699 -0.01291 -2.95839 D7 3.13256 0.00036 -0.01372 0.02866 0.01493 -3.13569 D8 -1.02285 -0.00018 -0.01664 0.02579 0.00912 -1.01372 D9 1.08931 -0.00016 -0.01683 0.02152 0.00472 1.09403 D10 1.03059 0.00028 -0.00910 0.02321 0.01411 1.04470 D11 -3.12482 -0.00025 -0.01202 0.02033 0.00830 -3.11652 D12 -1.01266 -0.00023 -0.01221 0.01606 0.00389 -1.00877 D13 -1.05880 0.00037 -0.01185 0.02597 0.01410 -1.04470 D14 1.06898 -0.00016 -0.01478 0.02309 0.00829 1.07726 D15 -3.10205 -0.00014 -0.01497 0.01883 0.00388 -3.09817 D16 2.04479 -0.00014 0.05165 -0.03976 0.01194 2.05672 D17 -0.08914 -0.00031 0.05269 -0.04189 0.01078 -0.07835 D18 -2.18090 0.00010 0.05610 -0.03711 0.01904 -2.16186 D19 -1.12273 0.00089 0.06515 -0.02621 0.03893 -1.08380 D20 3.02653 0.00072 0.06619 -0.02835 0.03778 3.06431 D21 0.93477 0.00113 0.06959 -0.02356 0.04603 0.98080 D22 -3.11110 -0.00102 -0.01164 -0.01723 -0.02896 -3.14006 D23 0.00437 0.00001 0.00174 -0.00358 -0.00176 0.00261 D24 -3.14120 0.00001 -0.00546 0.00187 -0.00360 3.13839 D25 -0.03481 -0.00006 0.00381 -0.00386 -0.00004 -0.03484 D26 -2.10877 0.00092 -0.04178 0.09919 0.05739 -2.05138 D27 0.03257 0.00005 -0.04028 0.09280 0.05247 0.08504 D28 2.08575 0.00040 -0.04355 0.09802 0.05452 2.14028 Item Value Threshold Converged? Maximum Force 0.003879 0.002500 NO RMS Force 0.000748 0.001667 YES Maximum Displacement 0.077209 0.010000 NO RMS Displacement 0.023276 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.524663 0.000000 3 C 1.518210 3.887658 0.000000 4 C 1.541780 1.524923 2.547415 0.000000 5 O 3.456920 1.214261 4.766558 2.409738 0.000000 6 O 2.425063 4.848801 1.209009 3.583950 5.602326 7 O 2.954202 1.343099 4.364252 2.399265 2.256502 8 O 2.379736 4.280261 1.351465 2.838735 5.245805 9 O 2.426198 2.393266 2.938207 1.406144 2.669397 10 H 2.158425 2.130035 2.799680 1.099480 3.105555 11 H 1.096855 2.763178 2.131555 2.171931 3.855175 12 H 1.092351 2.771389 2.116628 2.176989 3.422673 13 H 3.824609 1.877075 5.281942 3.230921 2.303586 14 H 3.210884 5.221055 1.876241 3.747066 6.138487 15 H 3.026828 2.247122 3.783684 1.924544 2.058637 6 7 8 9 10 6 O 0.000000 7 O 5.375379 0.000000 8 O 2.250057 4.664825 0.000000 9 O 3.710715 3.594028 3.256631 0.000000 10 H 3.972221 2.622982 2.553955 2.060081 0.000000 11 H 3.019567 2.656036 2.738617 3.363025 2.471296 12 H 2.547886 3.312856 3.276758 2.710816 3.069162 13 H 6.243724 0.977786 5.634591 4.267779 3.511145 14 H 2.282889 5.638841 0.977259 3.954642 3.479540 15 H 4.482993 3.579486 4.208818 0.975985 2.687165 11 12 13 14 15 11 H 0.000000 12 H 1.779279 0.000000 13 H 3.535176 4.010940 0.000000 14 H 3.587952 3.976593 6.607789 0.000000 15 H 3.900576 3.066738 4.055916 4.923292 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 -0.538670 -0.519744 -0.532525 2 6 0 1.893795 -0.114895 0.008895 3 6 0 -1.987107 -0.209486 -0.199764 4 6 0 0.454632 0.220520 0.385323 5 8 0 2.684296 0.720972 -0.379520 6 8 0 -2.843864 0.064464 -1.007614 7 8 0 2.192280 -1.416902 0.148892 8 8 0 -2.233646 -0.312825 1.125000 9 8 0 0.262856 1.611255 0.305829 10 1 0 0.296326 -0.122606 1.417825 11 1 0 -0.391445 -1.602554 -0.437985 12 1 0 -0.377741 -0.233494 -1.574347 13 1 0 3.127973 -1.523834 -0.113995 14 1 0 -3.178807 -0.095281 1.244912 15 1 0 1.092413 1.983684 -0.048683 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3778605 0.8820044 0.8184411 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 464.1357376004 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) = -532.167931198 A.U. after 12 cycles Convg = 0.3714D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003359419 RMS 0.000588406 Step number 13 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.25D+00 RLast= 1.35D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00058 0.00274 0.00833 0.01494 0.03897 Eigenvalues --- 0.04007 0.04129 0.04501 0.05052 0.05419 Eigenvalues --- 0.05658 0.05836 0.08125 0.09709 0.13118 Eigenvalues --- 0.16006 0.16237 0.17032 0.17460 0.19533 Eigenvalues --- 0.22349 0.24104 0.25188 0.26160 0.27296 Eigenvalues --- 0.28964 0.34194 0.34295 0.34497 0.37337 Eigenvalues --- 0.38992 0.41278 0.50631 0.52837 0.76942 Eigenvalues --- 0.77072 0.92604 0.94415 1.028101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.64435 -0.42540 -0.19108 -0.28667 0.22304 DIIS coeff's: 0.28093 -0.24518 Cosine: 0.900 > 0.560 Length: 1.373 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.03511386 RMS(Int)= 0.00233457 Iteration 2 RMS(Cart)= 0.00241214 RMS(Int)= 0.00003325 Iteration 3 RMS(Cart)= 0.00001256 RMS(Int)= 0.00003219 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003219 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86900 -0.00098 0.00184 -0.00317 -0.00133 2.86767 R2 2.91354 0.00007 0.00193 0.00178 0.00371 2.91725 R3 2.07276 0.00003 0.00110 -0.00071 0.00038 2.07314 R4 2.06424 0.00015 0.00045 0.00041 0.00085 2.06510 R5 2.88169 -0.00062 0.00015 -0.00094 -0.00079 2.88090 R6 2.29462 -0.00050 0.00103 -0.00161 -0.00059 2.29404 R7 2.53809 0.00147 0.00145 0.00162 0.00307 2.54116 R8 2.28470 -0.00025 0.00031 -0.00076 -0.00046 2.28424 R9 2.55390 0.00336 0.00184 0.00307 0.00492 2.55882 R10 2.65723 0.00019 0.00072 -0.00102 -0.00030 2.65692 R11 2.07772 -0.00044 -0.00295 -0.00111 -0.00407 2.07365 R12 1.84775 -0.00124 0.00055 -0.00090 -0.00035 1.84740 R13 1.84675 -0.00146 0.00044 -0.00124 -0.00080 1.84595 R14 1.84434 -0.00037 0.00058 -0.00090 -0.00032 1.84402 A1 1.96714 -0.00017 0.00092 -0.00237 -0.00145 1.96569 A2 1.88694 0.00018 0.00039 0.00105 0.00144 1.88838 A3 1.87134 -0.00002 -0.00086 -0.00053 -0.00139 1.86995 A4 1.91368 -0.00006 0.00138 -0.00034 0.00104 1.91471 A5 1.92522 0.00016 -0.00063 0.00239 0.00176 1.92698 A6 1.89771 -0.00009 -0.00132 -0.00016 -0.00148 1.89623 A7 2.14355 0.00059 0.00123 0.00209 0.00333 2.14689 A8 1.97930 -0.00047 -0.00315 -0.00056 -0.00370 1.97560 A9 2.16033 -0.00012 0.00176 -0.00153 0.00025 2.16059 A10 2.18453 0.00005 -0.00095 0.00112 0.00018 2.18471 A11 1.95332 -0.00028 0.00080 -0.00313 -0.00231 1.95101 A12 2.14485 0.00023 0.00017 0.00192 0.00210 2.14695 A13 1.93420 -0.00076 -0.00971 -0.00395 -0.01366 1.92054 A14 1.93195 0.00027 0.00629 0.00312 0.00945 1.94140 A15 1.89278 0.00028 0.00069 0.00287 0.00354 1.89632 A16 1.90954 0.00028 0.00005 0.00149 0.00162 1.91117 A17 1.87450 0.00036 0.00518 0.00723 0.01230 1.88680 A18 1.91996 -0.00043 -0.00242 -0.01081 -0.01327 1.90669 A19 1.86571 0.00014 0.00041 0.00052 0.00093 1.86664 A20 1.85427 -0.00023 0.00230 -0.00402 -0.00172 1.85255 A21 1.85670 0.00013 0.00140 -0.00219 -0.00079 1.85591 D1 2.33753 0.00003 -0.00098 -0.00361 -0.00458 2.33295 D2 -0.83656 -0.00015 0.00081 -0.00662 -0.00582 -0.84238 D3 -1.82759 -0.00003 0.00161 -0.00483 -0.00321 -1.83080 D4 1.28151 -0.00020 0.00340 -0.00784 -0.00445 1.27706 D5 0.21570 -0.00006 -0.00019 -0.00476 -0.00494 0.21076 D6 -2.95839 -0.00023 0.00160 -0.00777 -0.00618 -2.96457 D7 -3.13569 0.00006 -0.00082 0.00400 0.00325 -3.13244 D8 -1.01372 0.00009 -0.00291 0.00533 0.00239 -1.01133 D9 1.09403 -0.00011 -0.00163 -0.00425 -0.00591 1.08811 D10 1.04470 -0.00002 -0.00288 0.00447 0.00166 1.04636 D11 -3.11652 0.00001 -0.00497 0.00580 0.00080 -3.11572 D12 -1.00877 -0.00018 -0.00369 -0.00378 -0.00750 -1.01627 D13 -1.04470 0.00003 -0.00173 0.00341 0.00174 -1.04296 D14 1.07726 0.00006 -0.00383 0.00474 0.00088 1.07814 D15 -3.09817 -0.00013 -0.00255 -0.00484 -0.00742 -3.10559 D16 2.05672 0.00002 -0.05520 -0.02436 -0.07956 1.97716 D17 -0.07835 -0.00001 -0.05684 -0.02668 -0.08352 -0.16187 D18 -2.16186 0.00015 -0.05684 -0.01876 -0.07567 -2.23753 D19 -1.08380 0.00002 -0.04445 -0.02049 -0.06489 -1.14869 D20 3.06431 -0.00001 -0.04608 -0.02281 -0.06885 2.99545 D21 0.98080 0.00015 -0.04608 -0.01489 -0.06100 0.91980 D22 -3.14006 -0.00012 -0.01256 -0.00659 -0.01909 3.12404 D23 0.00261 -0.00012 -0.00156 -0.00267 -0.00429 -0.00168 D24 3.13839 0.00006 -0.00175 0.00091 -0.00086 3.13752 D25 -0.03484 -0.00011 -0.00011 -0.00203 -0.00211 -0.03696 D26 -2.05138 0.00049 0.10456 0.04986 0.15439 -1.89699 D27 0.08504 -0.00009 0.09654 0.04795 0.14454 0.22958 D28 2.14028 0.00026 0.10137 0.05127 0.15261 2.29289 Item Value Threshold Converged? Maximum Force 0.003359 0.002500 NO RMS Force 0.000588 0.001667 YES Maximum Displacement 0.119978 0.010000 NO RMS Displacement 0.035286 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.513984 0.000000 3 C 1.517506 3.879102 0.000000 4 C 1.543741 1.524505 2.547243 0.000000 5 O 3.417150 1.213951 4.737123 2.411246 0.000000 6 O 2.424321 4.837520 1.208767 3.582500 5.558610 7 O 2.972314 1.344724 4.373459 2.397321 2.257837 8 O 2.379382 4.276433 1.354067 2.838764 5.243047 9 O 2.435591 2.394161 2.946772 1.405983 2.679488 10 H 2.161196 2.137291 2.798911 1.097329 3.134054 11 H 1.097058 2.751516 2.132158 2.174568 3.814052 12 H 1.092802 2.758862 2.115304 2.180335 3.357886 13 H 3.824964 1.878971 5.279207 3.229867 2.306104 14 H 3.209597 5.216040 1.877026 3.745307 6.133473 15 H 2.970950 2.261550 3.729328 1.923741 2.084498 6 7 8 9 10 6 O 0.000000 7 O 5.392045 0.000000 8 O 2.253451 4.655646 0.000000 9 O 3.718439 3.590764 3.264174 0.000000 10 H 3.969773 2.605727 2.551632 2.048898 0.000000 11 H 3.021120 2.675352 2.736825 3.370549 2.478949 12 H 2.545514 3.347331 3.277475 2.724191 3.072021 13 H 6.244121 0.977603 5.623958 4.268294 3.506988 14 H 2.285733 5.630104 0.976835 3.959990 3.474898 15 H 4.403744 3.593992 4.197191 0.975816 2.720837 11 12 13 14 15 11 H 0.000000 12 H 1.778864 0.000000 13 H 3.531380 4.019874 0.000000 14 H 3.586346 3.976084 6.597078 0.000000 15 H 3.858337 2.976750 4.076762 4.904934 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 -0.531385 -0.487821 -0.558225 2 6 0 1.889962 -0.110588 0.002926 3 6 0 -1.981877 -0.201652 -0.216167 4 6 0 0.454256 0.204911 0.407058 5 8 0 2.658399 0.729749 -0.417808 6 8 0 -2.834595 0.118586 -1.010798 7 8 0 2.205966 -1.410199 0.142333 8 8 0 -2.233725 -0.388026 1.101154 9 8 0 0.264383 1.597988 0.415560 10 1 0 0.290274 -0.188652 1.418171 11 1 0 -0.379519 -1.573825 -0.525502 12 1 0 -0.367853 -0.142859 -1.582176 13 1 0 3.131792 -1.511854 -0.154686 14 1 0 -3.179459 -0.179588 1.229010 15 1 0 1.035613 1.982899 -0.041892 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3495104 0.8835775 0.8226088 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 464.1036246643 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) = -532.168036640 A.U. after 13 cycles Convg = 0.3283D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001457055 RMS 0.000337302 Step number 14 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.56D+00 RLast= 3.18D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00055 0.00273 0.00779 0.01560 0.03931 Eigenvalues --- 0.04008 0.04129 0.04590 0.05007 0.05426 Eigenvalues --- 0.05585 0.05818 0.08159 0.09814 0.13111 Eigenvalues --- 0.15898 0.16288 0.16943 0.17416 0.19369 Eigenvalues --- 0.22196 0.23443 0.25164 0.25678 0.27291 Eigenvalues --- 0.29485 0.33807 0.34293 0.34478 0.36607 Eigenvalues --- 0.37709 0.41051 0.45417 0.51919 0.72795 Eigenvalues --- 0.77003 0.92222 0.94439 1.037301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.46527 -0.20594 -0.26648 -0.17200 0.14101 DIIS coeff's: 0.07015 0.02098 -0.05299 Cosine: 0.940 > 0.500 Length: 1.131 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.01961436 RMS(Int)= 0.00072940 Iteration 2 RMS(Cart)= 0.00073167 RMS(Int)= 0.00001124 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00001121 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001121 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86767 -0.00062 -0.00104 -0.00141 -0.00245 2.86522 R2 2.91725 0.00007 0.00197 0.00019 0.00216 2.91941 R3 2.07314 -0.00002 0.00060 -0.00054 0.00006 2.07320 R4 2.06510 0.00003 0.00049 -0.00002 0.00047 2.06556 R5 2.88090 -0.00058 -0.00102 -0.00105 -0.00207 2.87883 R6 2.29404 -0.00068 0.00012 -0.00124 -0.00112 2.29291 R7 2.54116 0.00055 0.00171 0.00060 0.00231 2.54347 R8 2.28424 -0.00036 0.00009 -0.00070 -0.00061 2.28363 R9 2.55882 0.00146 0.00334 0.00091 0.00425 2.56307 R10 2.65692 0.00045 0.00034 0.00109 0.00143 2.65836 R11 2.07365 -0.00023 -0.00281 -0.00001 -0.00282 2.07084 R12 1.84740 -0.00107 -0.00094 -0.00071 -0.00165 1.84575 R13 1.84595 -0.00103 -0.00122 -0.00056 -0.00178 1.84417 R14 1.84402 -0.00032 -0.00034 -0.00060 -0.00094 1.84308 A1 1.96569 -0.00003 0.00078 -0.00148 -0.00071 1.96499 A2 1.88838 0.00009 0.00133 0.00078 0.00211 1.89049 A3 1.86995 0.00013 -0.00100 0.00242 0.00141 1.87136 A4 1.91471 -0.00006 0.00032 -0.00094 -0.00061 1.91410 A5 1.92698 -0.00010 -0.00013 -0.00033 -0.00046 1.92651 A6 1.89623 -0.00003 -0.00137 -0.00034 -0.00170 1.89453 A7 2.14689 -0.00004 0.00230 -0.00167 0.00061 2.14750 A8 1.97560 0.00004 -0.00237 0.00095 -0.00144 1.97415 A9 2.16059 0.00001 -0.00006 0.00073 0.00065 2.16124 A10 2.18471 0.00035 -0.00014 0.00216 0.00203 2.18674 A11 1.95101 0.00020 -0.00040 0.00014 -0.00025 1.95075 A12 2.14695 -0.00055 0.00050 -0.00227 -0.00177 2.14519 A13 1.92054 -0.00004 -0.00687 0.00036 -0.00650 1.91404 A14 1.94140 0.00008 0.00429 0.00032 0.00462 1.94602 A15 1.89632 -0.00002 0.00205 -0.00014 0.00193 1.89825 A16 1.91117 -0.00010 0.00047 -0.00114 -0.00066 1.91050 A17 1.88680 0.00018 0.00688 0.00231 0.00918 1.89598 A18 1.90669 -0.00009 -0.00673 -0.00166 -0.00839 1.89829 A19 1.86664 -0.00007 0.00090 -0.00135 -0.00045 1.86619 A20 1.85255 0.00011 -0.00029 0.00050 0.00021 1.85276 A21 1.85591 0.00022 0.00045 0.00063 0.00108 1.85698 D1 2.33295 -0.00011 -0.00515 -0.00932 -0.01447 2.31848 D2 -0.84238 -0.00015 -0.00568 -0.00842 -0.01410 -0.85648 D3 -1.83080 -0.00014 -0.00334 -0.01090 -0.01424 -1.84504 D4 1.27706 -0.00017 -0.00387 -0.01000 -0.01388 1.26318 D5 0.21076 -0.00006 -0.00479 -0.00963 -0.01441 0.19635 D6 -2.96457 -0.00009 -0.00532 -0.00873 -0.01404 -2.97861 D7 -3.13244 0.00010 0.00542 0.00330 0.00872 -3.12371 D8 -1.01133 -0.00001 0.00422 0.00231 0.00653 -1.00480 D9 1.08811 -0.00008 -0.00012 0.00037 0.00024 1.08835 D10 1.04636 0.00004 0.00300 0.00394 0.00695 1.05331 D11 -3.11572 -0.00007 0.00181 0.00295 0.00475 -3.11097 D12 -1.01627 -0.00014 -0.00254 0.00101 -0.00154 -1.01781 D13 -1.04296 0.00018 0.00456 0.00515 0.00973 -1.03324 D14 1.07814 0.00007 0.00336 0.00417 0.00753 1.08568 D15 -3.10559 -0.00001 -0.00098 0.00222 0.00124 -3.10436 D16 1.97716 -0.00001 -0.03321 -0.00630 -0.03951 1.93765 D17 -0.16187 -0.00001 -0.03441 -0.00619 -0.04061 -0.20248 D18 -2.23753 0.00005 -0.03056 -0.00489 -0.03548 -2.27301 D19 -1.14869 0.00001 -0.02310 -0.00718 -0.03026 -1.17895 D20 2.99545 0.00001 -0.02430 -0.00707 -0.03135 2.96410 D21 0.91980 0.00007 -0.02045 -0.00577 -0.02623 0.89357 D22 3.12404 -0.00006 -0.01170 -0.00037 -0.01203 3.11201 D23 -0.00168 -0.00004 -0.00142 -0.00123 -0.00269 -0.00437 D24 3.13752 0.00001 -0.00044 -0.00040 -0.00085 3.13667 D25 -0.03696 -0.00000 -0.00098 0.00057 -0.00041 -0.03736 D26 -1.89699 0.00010 0.07305 0.01176 0.08481 -1.81218 D27 0.22958 0.00003 0.06754 0.01165 0.07921 0.30878 D28 2.29289 0.00013 0.07219 0.01280 0.08499 2.37788 Item Value Threshold Converged? Maximum Force 0.001457 0.002500 YES RMS Force 0.000337 0.001667 YES Maximum Displacement 0.075004 0.010000 NO RMS Displacement 0.019696 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.508300 0.000000 3 C 1.516210 3.873329 0.000000 4 C 1.544887 1.523411 2.546526 0.000000 5 O 3.395439 1.213357 4.717239 2.410144 0.000000 6 O 2.424113 4.827519 1.208445 3.578269 5.526967 7 O 2.981039 1.345948 4.379681 2.396243 2.258810 8 O 2.379894 4.279923 1.356318 2.844770 5.244268 9 O 2.441003 2.393297 2.948194 1.406742 2.682003 10 H 2.162534 2.142040 2.799521 1.095839 3.147061 11 H 1.097088 2.747461 2.132609 2.175148 3.794425 12 H 1.093049 2.747284 2.115411 2.181195 3.319634 13 H 3.822990 1.879096 5.276966 3.227825 2.306979 14 H 3.209038 5.216757 1.878441 3.748028 6.130570 15 H 2.939241 2.274324 3.690239 1.924787 2.102772 6 7 8 9 10 6 O 0.000000 7 O 5.401024 0.000000 8 O 2.254106 4.658725 0.000000 9 O 3.712765 3.588400 3.274034 0.000000 10 H 3.967247 2.601615 2.557843 2.042438 0.000000 11 H 3.027097 2.687120 2.732301 3.374447 2.481018 12 H 2.546409 3.356180 3.280369 2.733347 3.072568 13 H 6.242022 0.976730 5.624470 4.266384 3.508053 14 H 2.286025 5.632530 0.975892 3.965112 3.477870 15 H 4.343141 3.607071 4.189680 0.975318 2.737506 11 12 13 14 15 11 H 0.000000 12 H 1.778001 0.000000 13 H 3.530549 4.013512 0.000000 14 H 3.583096 3.978083 6.596545 0.000000 15 H 3.835752 2.928079 4.092327 4.888999 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 -0.526648 -0.473058 -0.569969 2 6 0 1.888265 -0.106585 0.000522 3 6 0 -1.977351 -0.196539 -0.226619 4 6 0 0.454695 0.191808 0.420785 5 8 0 2.641197 0.741250 -0.431342 6 8 0 -2.824555 0.160646 -1.010841 7 8 0 2.217121 -1.405359 0.129420 8 8 0 -2.239463 -0.438304 1.081985 9 8 0 0.263625 1.584277 0.479478 10 1 0 0.287510 -0.229307 1.418570 11 1 0 -0.373101 -1.559348 -0.568900 12 1 0 -0.356832 -0.098889 -1.582844 13 1 0 3.136266 -1.498753 -0.187522 14 1 0 -3.184242 -0.231535 1.212384 15 1 0 0.993222 1.983999 -0.029596 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3355313 0.8848389 0.8248614 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 464.1210969847 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) = -532.168064900 A.U. after 12 cycles Convg = 0.8402D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000277462 RMS 0.000105387 Step number 15 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.70D-01 RLast= 1.72D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00075 0.00274 0.00647 0.01529 0.03939 Eigenvalues --- 0.04007 0.04135 0.04642 0.05057 0.05433 Eigenvalues --- 0.05487 0.05876 0.08154 0.09743 0.13111 Eigenvalues --- 0.15819 0.16310 0.16959 0.17483 0.19707 Eigenvalues --- 0.21804 0.23221 0.25242 0.25823 0.27311 Eigenvalues --- 0.29447 0.33884 0.34317 0.34481 0.35181 Eigenvalues --- 0.37603 0.41367 0.46314 0.52037 0.70774 Eigenvalues --- 0.76999 0.92194 0.94411 1.031741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.20553 -0.28551 -0.10210 0.06053 0.10735 DIIS coeff's: 0.05038 -0.04354 -0.04131 0.04868 Cosine: 0.778 > 0.500 Length: 1.799 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.01042472 RMS(Int)= 0.00016043 Iteration 2 RMS(Cart)= 0.00016697 RMS(Int)= 0.00001581 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001581 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86522 -0.00028 -0.00116 -0.00017 -0.00133 2.86389 R2 2.91941 0.00003 -0.00095 0.00010 -0.00084 2.91857 R3 2.07320 -0.00002 -0.00033 0.00019 -0.00014 2.07306 R4 2.06556 -0.00003 -0.00008 -0.00005 -0.00013 2.06544 R5 2.87883 0.00005 -0.00049 0.00060 0.00011 2.87894 R6 2.29291 -0.00020 -0.00056 0.00015 -0.00041 2.29250 R7 2.54347 -0.00005 0.00037 0.00017 0.00054 2.54401 R8 2.28363 -0.00005 -0.00027 0.00013 -0.00014 2.28349 R9 2.56307 -0.00006 0.00093 0.00012 0.00105 2.56412 R10 2.65836 0.00005 0.00040 0.00043 0.00083 2.65919 R11 2.07084 0.00012 0.00071 -0.00005 0.00066 2.07149 R12 1.84575 -0.00024 -0.00065 0.00002 -0.00063 1.84512 R13 1.84417 -0.00025 -0.00064 -0.00005 -0.00069 1.84348 R14 1.84308 -0.00006 -0.00047 0.00003 -0.00044 1.84264 A1 1.96499 -0.00013 -0.00017 -0.00069 -0.00086 1.96412 A2 1.89049 0.00007 0.00019 0.00046 0.00065 1.89113 A3 1.87136 0.00010 0.00084 0.00057 0.00141 1.87277 A4 1.91410 -0.00002 -0.00077 -0.00034 -0.00111 1.91299 A5 1.92651 -0.00002 -0.00007 -0.00022 -0.00028 1.92623 A6 1.89453 0.00001 0.00002 0.00028 0.00030 1.89482 A7 2.14750 0.00005 -0.00032 0.00023 -0.00006 2.14744 A8 1.97415 0.00018 0.00071 0.00045 0.00119 1.97535 A9 2.16124 -0.00023 -0.00041 -0.00067 -0.00106 2.16018 A10 2.18674 0.00022 0.00086 0.00052 0.00138 2.18812 A11 1.95075 -0.00014 -0.00018 -0.00063 -0.00081 1.94994 A12 2.14519 -0.00008 -0.00068 0.00014 -0.00054 2.14465 A13 1.91404 0.00021 0.00351 0.00039 0.00388 1.91792 A14 1.94602 -0.00017 -0.00274 -0.00026 -0.00301 1.94300 A15 1.89825 -0.00007 0.00012 -0.00080 -0.00071 1.89754 A16 1.91050 0.00003 -0.00038 0.00067 0.00025 1.91075 A17 1.89598 -0.00007 -0.00136 -0.00012 -0.00146 1.89452 A18 1.89829 0.00007 0.00093 0.00010 0.00104 1.89934 A19 1.86619 0.00002 -0.00038 0.00040 0.00002 1.86621 A20 1.85276 -0.00007 -0.00060 -0.00011 -0.00071 1.85205 A21 1.85698 -0.00005 0.00037 -0.00021 0.00016 1.85714 D1 2.31848 -0.00012 -0.00341 -0.00935 -0.01276 2.30573 D2 -0.85648 -0.00009 -0.00342 -0.00832 -0.01174 -0.86822 D3 -1.84504 -0.00019 -0.00435 -0.00990 -0.01426 -1.85930 D4 1.26318 -0.00015 -0.00437 -0.00888 -0.01324 1.24994 D5 0.19635 -0.00008 -0.00379 -0.00904 -0.01283 0.18352 D6 -2.97861 -0.00005 -0.00381 -0.00801 -0.01181 -2.99042 D7 -3.12371 -0.00003 -0.00176 0.00027 -0.00152 -3.12523 D8 -1.00480 0.00004 -0.00180 0.00122 -0.00056 -1.00536 D9 1.08835 -0.00003 -0.00226 0.00066 -0.00159 1.08676 D10 1.05331 -0.00002 -0.00135 0.00039 -0.00100 1.05231 D11 -3.11097 0.00006 -0.00139 0.00133 -0.00004 -3.11101 D12 -1.01781 -0.00001 -0.00185 0.00077 -0.00107 -1.01888 D13 -1.03324 -0.00001 -0.00085 0.00039 -0.00049 -1.03373 D14 1.08568 0.00006 -0.00089 0.00133 0.00046 1.08614 D15 -3.10436 -0.00001 -0.00135 0.00078 -0.00056 -3.10492 D16 1.93765 -0.00002 0.02533 -0.00023 0.02508 1.96273 D17 -0.20248 0.00004 0.02675 -0.00060 0.02615 -0.17633 D18 -2.27301 -0.00002 0.02661 -0.00104 0.02561 -2.24740 D19 -1.17895 -0.00006 0.02221 -0.00054 0.02164 -1.15731 D20 2.96410 -0.00001 0.02363 -0.00091 0.02271 2.98682 D21 0.89357 -0.00007 0.02349 -0.00135 0.02217 0.91574 D22 3.11201 0.00006 0.00374 -0.00005 0.00367 3.11568 D23 -0.00437 0.00001 0.00056 -0.00038 0.00019 -0.00418 D24 3.13667 -0.00002 0.00025 -0.00079 -0.00053 3.13614 D25 -0.03736 0.00002 0.00029 0.00022 0.00050 -0.03687 D26 -1.81218 -0.00015 -0.04178 0.00227 -0.03949 -1.85167 D27 0.30878 0.00003 -0.03945 0.00305 -0.03642 0.27237 D28 2.37788 0.00000 -0.04077 0.00335 -0.03742 2.34045 Item Value Threshold Converged? Maximum Force 0.000277 0.002500 YES RMS Force 0.000105 0.001667 YES Maximum Displacement 0.033648 0.010000 NO RMS Displacement 0.010394 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.511402 0.000000 3 C 1.515505 3.874302 0.000000 4 C 1.544440 1.523467 2.544837 0.000000 5 O 3.408449 1.213139 4.725926 2.409971 0.000000 6 O 2.424258 4.827539 1.208371 3.573449 5.536548 7 O 2.974298 1.346233 4.374465 2.397461 2.258240 8 O 2.379090 4.281618 1.356872 2.847845 5.249303 9 O 2.438484 2.393903 2.943709 1.407182 2.679922 10 H 2.161872 2.141268 2.796564 1.096188 3.139561 11 H 1.097014 2.749882 2.132420 2.173886 3.806881 12 H 1.092982 2.751153 2.115803 2.180546 3.340631 13 H 3.821102 1.879111 5.275016 3.228462 2.306024 14 H 3.207670 5.217109 1.878175 3.748770 6.134245 15 H 2.954244 2.269053 3.704694 1.925115 2.094404 6 7 8 9 10 6 O 0.000000 7 O 5.394965 0.000000 8 O 2.254208 4.656735 0.000000 9 O 3.699703 3.591556 3.281141 0.000000 10 H 3.961827 2.610440 2.557928 2.043826 0.000000 11 H 3.032249 2.677980 2.725737 3.372155 2.479547 12 H 2.547491 3.344434 3.281338 2.730095 3.071969 13 H 6.240281 0.976396 5.623218 4.268067 3.512922 14 H 2.285230 5.630024 0.975527 3.968309 3.475644 15 H 4.355570 3.602771 4.204228 0.975085 2.729229 11 12 13 14 15 11 H 0.000000 12 H 1.778076 0.000000 13 H 3.528152 4.008448 0.000000 14 H 3.578010 3.978581 6.594832 0.000000 15 H 3.846602 2.951288 4.085756 4.901942 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 -0.528615 -0.476732 -0.568675 2 6 0 1.888906 -0.107392 0.002565 3 6 0 -1.977694 -0.196095 -0.224918 4 6 0 0.453968 0.193682 0.416398 5 8 0 2.650471 0.742152 -0.409747 6 8 0 -2.823912 0.169033 -1.006427 7 8 0 2.211210 -1.409479 0.116738 8 8 0 -2.240485 -0.443202 1.083127 9 8 0 0.261450 1.586866 0.462618 10 1 0 0.285661 -0.220039 1.417465 11 1 0 -0.375486 -1.562965 -0.559296 12 1 0 -0.358551 -0.110081 -1.584183 13 1 0 3.132941 -1.502271 -0.191725 14 1 0 -3.184010 -0.232871 1.214176 15 1 0 1.010188 1.984494 -0.019123 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3409974 0.8853581 0.8235645 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 464.1256923141 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) = -532.168072178 A.U. after 11 cycles Convg = 0.3477D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000331793 RMS 0.000092563 Step number 16 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.92D+00 RLast= 9.37D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00094 0.00227 0.00384 0.01224 0.03931 Eigenvalues --- 0.04008 0.04164 0.04595 0.05285 0.05435 Eigenvalues --- 0.05815 0.05983 0.08119 0.09596 0.13103 Eigenvalues --- 0.15973 0.16333 0.17012 0.17644 0.19196 Eigenvalues --- 0.21846 0.23415 0.24972 0.26255 0.27348 Eigenvalues --- 0.29236 0.34265 0.34401 0.34575 0.35760 Eigenvalues --- 0.38554 0.41781 0.50915 0.52004 0.71654 Eigenvalues --- 0.77021 0.92255 0.95230 1.035671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.61513 -0.28638 -0.36471 0.10104 0.04965 DIIS coeff's: -0.06366 -0.00846 -0.01715 0.00043 -0.02589 Cosine: 0.789 > 0.500 Length: 1.644 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.01541014 RMS(Int)= 0.00028719 Iteration 2 RMS(Cart)= 0.00028809 RMS(Int)= 0.00001884 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00001884 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86389 -0.00001 -0.00118 -0.00029 -0.00147 2.86242 R2 2.91857 0.00014 0.00146 0.00086 0.00232 2.92089 R3 2.07306 -0.00000 0.00011 0.00004 0.00015 2.07321 R4 2.06544 -0.00004 0.00008 -0.00012 -0.00004 2.06539 R5 2.87894 -0.00013 -0.00088 -0.00028 -0.00116 2.87778 R6 2.29250 0.00024 -0.00017 0.00024 0.00007 2.29257 R7 2.54401 -0.00033 -0.00043 -0.00003 -0.00046 2.54355 R8 2.28349 -0.00004 0.00008 -0.00016 -0.00009 2.28340 R9 2.56412 -0.00024 -0.00037 0.00033 -0.00003 2.56408 R10 2.65919 -0.00013 0.00047 -0.00020 0.00027 2.65946 R11 2.07149 0.00016 -0.00088 0.00034 -0.00054 2.07096 R12 1.84512 0.00002 -0.00076 0.00010 -0.00066 1.84446 R13 1.84348 0.00009 -0.00074 0.00014 -0.00061 1.84287 R14 1.84264 0.00020 -0.00022 0.00046 0.00024 1.84288 A1 1.96412 -0.00011 -0.00077 -0.00176 -0.00253 1.96159 A2 1.89113 0.00004 0.00104 0.00033 0.00137 1.89250 A3 1.87277 0.00002 0.00101 -0.00017 0.00084 1.87361 A4 1.91299 0.00001 -0.00056 -0.00001 -0.00057 1.91242 A5 1.92623 0.00002 -0.00037 0.00035 -0.00002 1.92622 A6 1.89482 0.00004 -0.00029 0.00137 0.00108 1.89590 A7 2.14744 0.00005 0.00006 0.00054 0.00055 2.14799 A8 1.97535 -0.00011 0.00016 -0.00068 -0.00058 1.97477 A9 2.16018 0.00006 -0.00014 0.00013 -0.00006 2.16012 A10 2.18812 0.00011 0.00079 0.00077 0.00155 2.18968 A11 1.94994 -0.00008 0.00003 -0.00113 -0.00110 1.94884 A12 2.14465 -0.00003 -0.00076 0.00038 -0.00038 2.14427 A13 1.91792 0.00007 -0.00276 -0.00031 -0.00305 1.91487 A14 1.94300 0.00004 0.00228 0.00100 0.00330 1.94630 A15 1.89754 -0.00007 -0.00035 -0.00060 -0.00091 1.89663 A16 1.91075 -0.00005 0.00034 -0.00018 0.00021 1.91095 A17 1.89452 -0.00008 0.00356 -0.00113 0.00242 1.89694 A18 1.89934 0.00009 -0.00313 0.00117 -0.00197 1.89737 A19 1.86621 -0.00004 0.00017 -0.00008 0.00009 1.86630 A20 1.85205 0.00002 0.00035 -0.00028 0.00006 1.85211 A21 1.85714 0.00001 -0.00001 0.00012 0.00011 1.85725 D1 2.30573 -0.00009 -0.01065 -0.01173 -0.02238 2.28335 D2 -0.86822 -0.00007 -0.00886 -0.01107 -0.01994 -0.88816 D3 -1.85930 -0.00013 -0.01113 -0.01265 -0.02378 -1.88308 D4 1.24994 -0.00011 -0.00934 -0.01199 -0.02133 1.22860 D5 0.18352 -0.00005 -0.01040 -0.01096 -0.02135 0.16217 D6 -2.99042 -0.00003 -0.00861 -0.01030 -0.01891 -3.00933 D7 -3.12523 -0.00002 0.00572 0.00446 0.01021 -3.11502 D8 -1.00536 -0.00001 0.00592 0.00468 0.01058 -0.99478 D9 1.08676 0.00008 0.00323 0.00636 0.00959 1.09635 D10 1.05231 0.00000 0.00530 0.00521 0.01054 1.06285 D11 -3.11101 0.00001 0.00550 0.00544 0.01091 -3.10010 D12 -1.01888 0.00010 0.00281 0.00712 0.00992 -1.00897 D13 -1.03373 -0.00006 0.00623 0.00331 0.00958 -1.02415 D14 1.08614 -0.00005 0.00643 0.00354 0.00995 1.09609 D15 -3.10492 0.00004 0.00374 0.00522 0.00895 -3.09597 D16 1.96273 0.00002 -0.02602 -0.00059 -0.02658 1.93615 D17 -0.17633 -0.00003 -0.02733 -0.00152 -0.02885 -0.20518 D18 -2.24740 -0.00007 -0.02581 -0.00217 -0.02801 -2.27541 D19 -1.15731 -0.00002 -0.02225 -0.00013 -0.02235 -1.17966 D20 2.98682 -0.00008 -0.02355 -0.00106 -0.02462 2.96220 D21 0.91574 -0.00011 -0.02204 -0.00171 -0.02378 0.89197 D22 3.11568 0.00007 -0.00463 -0.00001 -0.00464 3.11104 D23 -0.00418 0.00002 -0.00084 0.00045 -0.00038 -0.00456 D24 3.13614 -0.00003 -0.00113 -0.00111 -0.00224 3.13390 D25 -0.03687 -0.00001 0.00063 -0.00046 0.00017 -0.03669 D26 -1.85167 -0.00003 0.04588 0.00304 0.04890 -1.80278 D27 0.27237 0.00005 0.04416 0.00319 0.04737 0.31974 D28 2.34045 -0.00002 0.04684 0.00241 0.04926 2.38971 Item Value Threshold Converged? Maximum Force 0.000332 0.002500 YES RMS Force 0.000093 0.001667 YES Maximum Displacement 0.053944 0.010000 NO RMS Displacement 0.015455 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.509222 0.000000 3 C 1.514728 3.870562 0.000000 4 C 1.545667 1.522854 2.543063 0.000000 5 O 3.395820 1.213176 4.711705 2.409797 0.000000 6 O 2.424464 4.818033 1.208324 3.565863 5.509647 7 O 2.982934 1.345990 4.381981 2.396286 2.258017 8 O 2.377531 4.285559 1.356854 2.853306 5.251744 9 O 2.442372 2.393683 2.939614 1.407327 2.682995 10 H 2.162067 2.142310 2.798009 1.095902 3.147963 11 H 1.097093 2.751745 2.132812 2.174607 3.799313 12 H 1.092959 2.744097 2.115736 2.181599 3.316588 13 H 3.823811 1.878707 5.277640 3.227088 2.305737 14 H 3.206062 5.218001 1.877971 3.750242 6.131942 15 H 2.936448 2.277398 3.676173 1.925405 2.107103 6 7 8 9 10 6 O 0.000000 7 O 5.404406 0.000000 8 O 2.253918 4.661026 0.000000 9 O 3.683611 3.588998 3.287737 0.000000 10 H 3.959185 2.602052 2.566468 2.042326 0.000000 11 H 3.041097 2.692731 2.715465 3.374737 2.475633 12 H 2.547610 3.351504 3.281646 2.738922 3.071989 13 H 6.243245 0.976046 5.626046 4.266347 3.508178 14 H 2.284784 5.634199 0.975205 3.967870 3.480734 15 H 4.305605 3.610167 4.199694 0.975213 2.740421 11 12 13 14 15 11 H 0.000000 12 H 1.778810 0.000000 13 H 3.536511 4.007188 0.000000 14 H 3.571165 3.978859 6.597264 0.000000 15 H 3.835678 2.926200 4.095257 4.888185 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 -0.526047 -0.466893 -0.580201 2 6 0 1.888039 -0.103157 -0.000478 3 6 0 -1.974512 -0.191279 -0.233234 4 6 0 0.453582 0.179318 0.425694 5 8 0 2.637296 0.756725 -0.414018 6 8 0 -2.814153 0.215286 -1.001190 7 8 0 2.223485 -1.402838 0.099487 8 8 0 -2.245486 -0.493001 1.061598 9 8 0 0.256254 1.569698 0.517743 10 1 0 0.286594 -0.265605 1.413196 11 1 0 -0.373666 -1.553245 -0.595485 12 1 0 -0.351652 -0.075731 -1.585755 13 1 0 3.142172 -1.484664 -0.219862 14 1 0 -3.187434 -0.280334 1.197732 15 1 0 0.978454 1.984683 0.010540 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3361046 0.8865451 0.8249924 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 464.1943044329 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) = -532.168081745 A.U. after 12 cycles Convg = 0.4165D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000436048 RMS 0.000111171 Step number 17 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.79D+00 RLast= 1.22D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00092 0.00200 0.00314 0.01138 0.03912 Eigenvalues --- 0.04012 0.04163 0.04541 0.05211 0.05456 Eigenvalues --- 0.05687 0.05884 0.08157 0.09598 0.13130 Eigenvalues --- 0.16112 0.16346 0.16993 0.17648 0.19068 Eigenvalues --- 0.21799 0.23770 0.24941 0.26527 0.27348 Eigenvalues --- 0.29516 0.34242 0.34283 0.34540 0.36523 Eigenvalues --- 0.39160 0.44857 0.49146 0.51993 0.76800 Eigenvalues --- 0.77214 0.92167 0.95200 1.050811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.38751 0.25473 -0.71127 0.03895 -0.00333 DIIS coeff's: 0.06468 0.02225 -0.07249 -0.00225 0.02338 DIIS coeff's: -0.00216 Cosine: 0.974 > 0.500 Length: 1.056 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.00798992 RMS(Int)= 0.00005976 Iteration 2 RMS(Cart)= 0.00006964 RMS(Int)= 0.00000312 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000312 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86242 0.00032 -0.00080 0.00069 -0.00011 2.86231 R2 2.92089 -0.00004 0.00009 0.00033 0.00042 2.92130 R3 2.07321 -0.00008 -0.00011 -0.00018 -0.00030 2.07291 R4 2.06539 0.00001 -0.00014 0.00008 -0.00007 2.06533 R5 2.87778 0.00017 0.00017 -0.00015 0.00002 2.87780 R6 2.29257 0.00009 -0.00025 0.00020 -0.00005 2.29252 R7 2.54355 -0.00000 0.00033 -0.00016 0.00017 2.54372 R8 2.28340 0.00003 -0.00023 0.00004 -0.00019 2.28321 R9 2.56408 -0.00011 0.00052 0.00009 0.00061 2.56469 R10 2.65946 -0.00044 0.00045 -0.00118 -0.00073 2.65873 R11 2.07096 0.00005 0.00058 -0.00028 0.00030 2.07126 R12 1.84446 0.00037 -0.00013 0.00016 0.00003 1.84449 R13 1.84287 0.00038 -0.00012 0.00020 0.00007 1.84294 R14 1.84288 0.00000 0.00000 -0.00002 -0.00002 1.84286 A1 1.96159 -0.00012 -0.00184 -0.00059 -0.00244 1.95915 A2 1.89250 0.00008 0.00051 0.00077 0.00128 1.89379 A3 1.87361 0.00000 0.00121 -0.00033 0.00088 1.87449 A4 1.91242 -0.00004 -0.00067 -0.00062 -0.00129 1.91113 A5 1.92622 0.00007 0.00003 0.00036 0.00040 1.92661 A6 1.89590 0.00001 0.00089 0.00046 0.00134 1.89725 A7 2.14799 -0.00007 -0.00009 -0.00004 -0.00012 2.14787 A8 1.97477 -0.00005 0.00061 -0.00065 -0.00003 1.97474 A9 2.16012 0.00012 -0.00050 0.00067 0.00018 2.16030 A10 2.18968 -0.00006 0.00146 -0.00018 0.00128 2.19095 A11 1.94884 -0.00005 -0.00115 0.00011 -0.00105 1.94779 A12 2.14427 0.00010 -0.00026 0.00008 -0.00019 2.14408 A13 1.91487 0.00003 0.00160 -0.00047 0.00113 1.91600 A14 1.94630 -0.00005 -0.00072 0.00037 -0.00035 1.94595 A15 1.89663 0.00003 -0.00111 0.00069 -0.00041 1.89622 A16 1.91095 0.00003 0.00036 -0.00047 -0.00011 1.91085 A17 1.89694 -0.00004 -0.00104 0.00049 -0.00055 1.89639 A18 1.89737 0.00000 0.00088 -0.00060 0.00027 1.89764 A19 1.86630 -0.00003 -0.00013 -0.00028 -0.00041 1.86589 A20 1.85211 0.00004 -0.00041 0.00053 0.00013 1.85224 A21 1.85725 -0.00008 -0.00007 -0.00010 -0.00017 1.85708 D1 2.28335 -0.00002 -0.01455 -0.00736 -0.02191 2.26144 D2 -0.88816 -0.00003 -0.01293 -0.00732 -0.02024 -0.90840 D3 -1.88308 -0.00009 -0.01622 -0.00799 -0.02421 -1.90729 D4 1.22860 -0.00010 -0.01459 -0.00795 -0.02254 1.20606 D5 0.16217 -0.00004 -0.01426 -0.00722 -0.02148 0.14069 D6 -3.00933 -0.00005 -0.01264 -0.00718 -0.01982 -3.02915 D7 -3.11502 -0.00001 0.00081 0.00071 0.00152 -3.11350 D8 -0.99478 0.00001 0.00188 0.00005 0.00193 -0.99286 D9 1.09635 0.00000 0.00179 -0.00002 0.00178 1.09813 D10 1.06285 -0.00001 0.00183 0.00055 0.00238 1.06523 D11 -3.10010 0.00002 0.00291 -0.00012 0.00279 -3.09731 D12 -1.00897 0.00000 0.00282 -0.00018 0.00264 -1.00633 D13 -1.02415 -0.00004 0.00114 0.00015 0.00129 -1.02286 D14 1.09609 -0.00001 0.00221 -0.00051 0.00170 1.09778 D15 -3.09597 -0.00002 0.00212 -0.00058 0.00155 -3.09442 D16 1.93615 -0.00003 0.00482 -0.00231 0.00252 1.93867 D17 -0.20518 -0.00001 0.00445 -0.00216 0.00229 -0.20289 D18 -2.27541 -0.00000 0.00379 -0.00145 0.00235 -2.27306 D19 -1.17966 -0.00008 0.00272 -0.00148 0.00124 -1.17842 D20 2.96220 -0.00006 0.00235 -0.00134 0.00101 2.96321 D21 0.89197 -0.00005 0.00169 -0.00063 0.00107 0.89303 D22 3.11104 0.00007 0.00208 -0.00010 0.00197 3.11301 D23 -0.00456 0.00002 -0.00007 0.00074 0.00068 -0.00388 D24 3.13390 -0.00002 -0.00123 -0.00085 -0.00207 3.13183 D25 -0.03669 -0.00003 0.00038 -0.00081 -0.00043 -0.03713 D26 -1.80278 -0.00007 -0.00920 -0.00043 -0.00964 -1.81242 D27 0.31974 -0.00005 -0.00742 -0.00110 -0.00852 0.31122 D28 2.38971 -0.00007 -0.00796 -0.00113 -0.00909 2.38062 Item Value Threshold Converged? Maximum Force 0.000436 0.002500 YES RMS Force 0.000111 0.001667 YES Maximum Displacement 0.036509 0.010000 NO RMS Displacement 0.007987 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.510407 0.000000 3 C 1.514668 3.870021 0.000000 4 C 1.545887 1.522865 2.541121 0.000000 5 O 3.397931 1.213148 4.711315 2.409707 0.000000 6 O 2.425108 4.813655 1.208224 3.557899 5.502948 7 O 2.983626 1.346080 4.382428 2.396341 2.258182 8 O 2.376898 4.289310 1.357175 2.859532 5.257934 9 O 2.441954 2.393292 2.935460 1.406939 2.682327 10 H 2.162071 2.142032 2.796145 1.096061 3.147058 11 H 1.096935 2.753112 2.133590 2.173735 3.802103 12 H 1.092924 2.745287 2.116314 2.182055 3.319791 13 H 3.825430 1.878523 5.278793 3.227000 2.305606 14 H 3.205729 5.219656 1.878361 3.752809 6.135256 15 H 2.940236 2.275175 3.676919 1.924943 2.104190 6 7 8 9 10 6 O 0.000000 7 O 5.405905 0.000000 8 O 2.254003 4.659812 0.000000 9 O 3.665757 3.588740 3.300202 0.000000 10 H 3.952694 2.602044 2.571381 2.042304 0.000000 11 H 3.050162 2.693720 2.705384 3.373516 2.473374 12 H 2.548354 3.351360 3.282712 2.739587 3.072214 13 H 6.245627 0.976062 5.625274 4.265747 3.507550 14 H 2.284996 5.633049 0.975243 3.974105 3.481823 15 H 4.294126 3.608102 4.213273 0.975202 2.738105 11 12 13 14 15 11 H 0.000000 12 H 1.779511 0.000000 13 H 3.539208 4.008410 0.000000 14 H 3.564962 3.980306 6.596525 0.000000 15 H 3.838224 2.933126 4.092543 4.896859 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 -0.526274 -0.460210 -0.588565 2 6 0 1.888095 -0.102182 -0.001384 3 6 0 -1.973853 -0.186783 -0.236468 4 6 0 0.452719 0.172459 0.426850 5 8 0 2.637470 0.764880 -0.399337 6 8 0 -2.809399 0.251365 -0.991249 7 8 0 2.224567 -1.403034 0.079247 8 8 0 -2.248973 -0.529253 1.047645 9 8 0 0.253792 1.560783 0.538477 10 1 0 0.285506 -0.286984 1.407820 11 1 0 -0.373849 -1.546147 -0.616368 12 1 0 -0.351234 -0.056002 -1.588795 13 1 0 3.144454 -1.478519 -0.238256 14 1 0 -3.189390 -0.313682 1.189929 15 1 0 0.980728 1.983716 0.044807 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3371021 0.8875384 0.8244921 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 464.2065365239 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) = -532.168087296 A.U. after 11 cycles Convg = 0.8048D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000363304 RMS 0.000093674 Step number 18 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 5.63D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00086 0.00177 0.00329 0.00991 0.03896 Eigenvalues --- 0.04009 0.04181 0.04531 0.05240 0.05460 Eigenvalues --- 0.05673 0.05940 0.08223 0.09615 0.13108 Eigenvalues --- 0.16113 0.16361 0.17006 0.17791 0.19342 Eigenvalues --- 0.22063 0.23741 0.25011 0.26776 0.27355 Eigenvalues --- 0.29852 0.34164 0.34286 0.34511 0.37031 Eigenvalues --- 0.39582 0.42601 0.47194 0.51994 0.75728 Eigenvalues --- 0.77037 0.92168 0.94988 1.053091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.38458 -0.33210 -0.14995 -0.12307 0.25449 DIIS coeff's: 0.04940 -0.03390 -0.04280 -0.02880 0.02435 DIIS coeff's: 0.01606 -0.01825 Cosine: 0.709 > 0.500 Length: 1.791 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.00407901 RMS(Int)= 0.00001452 Iteration 2 RMS(Cart)= 0.00001473 RMS(Int)= 0.00000614 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000614 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86231 0.00030 0.00087 0.00018 0.00105 2.86336 R2 2.92130 -0.00003 0.00042 -0.00005 0.00038 2.92168 R3 2.07291 -0.00004 0.00004 -0.00017 -0.00013 2.07277 R4 2.06533 -0.00000 -0.00005 0.00001 -0.00004 2.06529 R5 2.87780 0.00016 0.00049 -0.00002 0.00047 2.87827 R6 2.29252 0.00014 0.00039 -0.00016 0.00023 2.29275 R7 2.54372 -0.00011 -0.00038 -0.00009 -0.00047 2.54325 R8 2.28321 0.00008 0.00011 -0.00004 0.00007 2.28328 R9 2.56469 -0.00019 -0.00072 0.00004 -0.00068 2.56401 R10 2.65873 -0.00015 -0.00065 -0.00001 -0.00066 2.65807 R11 2.07126 0.00003 0.00007 -0.00005 0.00003 2.07128 R12 1.84449 0.00036 0.00057 0.00007 0.00064 1.84513 R13 1.84294 0.00034 0.00060 0.00002 0.00063 1.84357 R14 1.84286 0.00004 0.00036 -0.00013 0.00024 1.84310 A1 1.95915 -0.00001 -0.00085 0.00001 -0.00084 1.95831 A2 1.89379 0.00002 0.00016 0.00021 0.00037 1.89416 A3 1.87449 -0.00003 -0.00029 -0.00020 -0.00049 1.87400 A4 1.91113 -0.00001 -0.00000 -0.00013 -0.00014 1.91100 A5 1.92661 0.00003 0.00028 -0.00003 0.00025 1.92686 A6 1.89725 0.00002 0.00075 0.00015 0.00091 1.89816 A7 2.14787 -0.00007 0.00001 -0.00034 -0.00034 2.14753 A8 1.97474 -0.00001 -0.00026 0.00020 -0.00006 1.97468 A9 2.16030 0.00008 0.00027 0.00013 0.00039 2.16070 A10 2.19095 -0.00012 -0.00017 -0.00023 -0.00040 2.19056 A11 1.94779 -0.00004 -0.00031 -0.00002 -0.00033 1.94746 A12 2.14408 0.00016 0.00048 0.00026 0.00075 2.14483 A13 1.91600 -0.00008 -0.00067 -0.00067 -0.00134 1.91467 A14 1.94595 0.00000 0.00084 0.00004 0.00088 1.94684 A15 1.89622 0.00001 -0.00040 0.00006 -0.00033 1.89590 A16 1.91085 0.00006 0.00012 0.00030 0.00044 1.91129 A17 1.89639 -0.00002 -0.00056 0.00025 -0.00032 1.89607 A18 1.89764 0.00002 0.00061 0.00005 0.00065 1.89828 A19 1.86589 0.00005 0.00004 0.00036 0.00040 1.86629 A20 1.85224 -0.00000 0.00034 -0.00021 0.00013 1.85236 A21 1.85708 0.00005 -0.00036 0.00072 0.00036 1.85744 D1 2.26144 -0.00001 -0.00510 -0.00116 -0.00625 2.25519 D2 -0.90840 -0.00001 -0.00469 -0.00084 -0.00553 -0.91393 D3 -1.90729 -0.00002 -0.00554 -0.00118 -0.00671 -1.91400 D4 1.20606 -0.00002 -0.00513 -0.00086 -0.00599 1.20007 D5 0.14069 -0.00001 -0.00472 -0.00099 -0.00571 0.13498 D6 -3.02915 -0.00001 -0.00431 -0.00067 -0.00499 -3.03414 D7 -3.11350 -0.00002 0.00085 0.00122 0.00208 -3.11142 D8 -0.99286 0.00001 0.00115 0.00116 0.00230 -0.99055 D9 1.09813 0.00004 0.00216 0.00128 0.00344 1.10156 D10 1.06523 -0.00002 0.00120 0.00104 0.00225 1.06748 D11 -3.09731 0.00001 0.00150 0.00099 0.00248 -3.09483 D12 -1.00633 0.00004 0.00251 0.00110 0.00361 -1.00272 D13 -1.02286 -0.00005 0.00010 0.00096 0.00107 -1.02179 D14 1.09778 -0.00002 0.00040 0.00090 0.00129 1.09907 D15 -3.09442 0.00001 0.00141 0.00101 0.00242 -3.09200 D16 1.93867 0.00001 -0.00707 -0.00035 -0.00741 1.93125 D17 -0.20289 0.00001 -0.00778 -0.00015 -0.00793 -0.21082 D18 -2.27306 -0.00003 -0.00824 -0.00053 -0.00878 -2.28184 D19 -1.17842 -0.00002 -0.00701 -0.00031 -0.00731 -1.18573 D20 2.96321 -0.00001 -0.00771 -0.00012 -0.00783 2.95538 D21 0.89303 -0.00006 -0.00818 -0.00049 -0.00867 0.88436 D22 3.11301 0.00003 0.00013 -0.00000 0.00013 3.11314 D23 -0.00388 0.00001 0.00020 0.00004 0.00024 -0.00363 D24 3.13183 -0.00002 -0.00077 -0.00055 -0.00132 3.13051 D25 -0.03713 -0.00002 -0.00040 -0.00025 -0.00064 -0.03777 D26 -1.81242 0.00000 0.00816 -0.00021 0.00794 -1.80448 D27 0.31122 -0.00005 0.00796 -0.00083 0.00714 0.31835 D28 2.38062 -0.00003 0.00772 -0.00034 0.00738 2.38800 Item Value Threshold Converged? Maximum Force 0.000363 0.002500 YES RMS Force 0.000094 0.001667 YES Maximum Displacement 0.013621 0.010000 NO RMS Displacement 0.004081 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.509594 0.000000 3 C 1.515225 3.869624 0.000000 4 C 1.546087 1.523112 2.541029 0.000000 5 O 3.394016 1.213269 4.707918 2.409819 0.000000 6 O 2.425403 4.811191 1.208259 3.555797 5.495512 7 O 2.986400 1.345829 4.385267 2.396302 2.258300 8 O 2.376816 4.290860 1.356817 2.861405 5.259004 9 O 2.442572 2.393586 2.934574 1.406588 2.683476 10 H 2.162015 2.142022 2.797114 1.096075 3.149252 11 H 1.096864 2.752902 2.134298 2.173758 3.799150 12 H 1.092904 2.743858 2.116417 2.182395 3.313235 13 H 3.827308 1.878820 5.281069 3.227507 2.306279 14 H 3.206166 5.220706 1.878374 3.753796 6.135339 15 H 2.937581 2.277181 3.672205 1.924972 2.106940 6 7 8 9 10 6 O 0.000000 7 O 5.408947 0.000000 8 O 2.254170 4.661184 0.000000 9 O 3.661239 3.587948 3.302492 0.000000 10 H 3.952439 2.598449 2.574586 2.042475 0.000000 11 H 3.052791 2.697864 2.702899 3.373681 2.471797 12 H 2.547704 3.355032 3.282549 2.741205 3.072266 13 H 6.247756 0.976402 5.626775 4.265874 3.505394 14 H 2.285608 5.634773 0.975575 3.974570 3.484297 15 H 4.283948 3.609611 4.213704 0.975327 2.740298 11 12 13 14 15 11 H 0.000000 12 H 1.780017 0.000000 13 H 3.542169 4.010789 0.000000 14 H 3.564095 3.980544 6.598338 0.000000 15 H 3.836672 2.929589 4.095162 4.895127 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 -0.525394 -0.456619 -0.592153 2 6 0 1.887980 -0.101278 -0.002730 3 6 0 -1.973545 -0.185212 -0.238455 4 6 0 0.452541 0.168529 0.429228 5 8 0 2.633800 0.769014 -0.400684 6 8 0 -2.806820 0.264690 -0.988875 7 8 0 2.228138 -1.401111 0.074617 8 8 0 -2.250548 -0.543729 1.040485 9 8 0 0.252343 1.555184 0.554115 10 1 0 0.286433 -0.301023 1.405604 11 1 0 -0.372872 -1.542244 -0.627736 12 1 0 -0.350157 -0.044273 -1.588999 13 1 0 3.147889 -1.473838 -0.244959 14 1 0 -3.190777 -0.327373 1.185071 15 1 0 0.974700 1.983844 0.058419 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3354847 0.8877678 0.8247346 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 464.2005994235 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) SCF Done: E(RB+HF-LYP) = -532.168088059 A.U. after 10 cycles Convg = 0.5441D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000082558 RMS 0.000026264 Step number 19 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.23D+00 RLast= 2.88D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00089 0.00197 0.00327 0.00940 0.03907 Eigenvalues --- 0.03978 0.04181 0.04581 0.05180 0.05444 Eigenvalues --- 0.05745 0.05886 0.08240 0.09589 0.13044 Eigenvalues --- 0.16249 0.16369 0.17024 0.17752 0.19508 Eigenvalues --- 0.21924 0.22937 0.24837 0.27129 0.27368 Eigenvalues --- 0.29045 0.32680 0.34300 0.34418 0.34598 Eigenvalues --- 0.38111 0.41114 0.48538 0.52038 0.68632 Eigenvalues --- 0.77043 0.92003 0.94665 1.029601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.03951 0.12755 -0.35128 0.19454 -0.00239 DIIS coeff's: -0.02408 0.02732 -0.01515 0.00044 0.00257 DIIS coeff's: 0.00379 -0.00384 0.00103 Cosine: 0.988 > 0.500 Length: 1.148 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00313739 RMS(Int)= 0.00001788 Iteration 2 RMS(Cart)= 0.00001815 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86336 0.00007 0.00027 -0.00002 0.00025 2.86361 R2 2.92168 -0.00003 -0.00039 0.00002 -0.00037 2.92131 R3 2.07277 -0.00001 -0.00008 0.00001 -0.00006 2.07271 R4 2.06529 0.00001 -0.00002 -0.00001 -0.00002 2.06526 R5 2.87827 0.00007 0.00022 0.00005 0.00028 2.87854 R6 2.29275 -0.00005 -0.00000 -0.00002 -0.00002 2.29273 R7 2.54325 0.00003 0.00003 -0.00002 0.00000 2.54325 R8 2.28328 0.00000 0.00001 -0.00002 -0.00001 2.28327 R9 2.56401 0.00001 0.00001 0.00001 0.00002 2.56403 R10 2.65807 -0.00008 -0.00013 0.00000 -0.00012 2.65794 R11 2.07128 -0.00002 0.00016 0.00003 0.00020 2.07148 R12 1.84513 0.00005 0.00012 -0.00000 0.00012 1.84525 R13 1.84357 0.00005 0.00012 -0.00001 0.00011 1.84367 R14 1.84310 -0.00008 -0.00006 -0.00006 -0.00011 1.84299 A1 1.95831 0.00001 0.00005 0.00005 0.00010 1.95841 A2 1.89416 0.00001 0.00003 -0.00004 -0.00001 1.89415 A3 1.87400 -0.00000 0.00002 -0.00005 -0.00003 1.87396 A4 1.91100 -0.00001 -0.00017 0.00005 -0.00013 1.91087 A5 1.92686 0.00000 0.00003 -0.00003 -0.00000 1.92686 A6 1.89816 -0.00000 0.00005 0.00002 0.00007 1.89823 A7 2.14753 -0.00004 -0.00020 -0.00002 -0.00022 2.14732 A8 1.97468 0.00001 0.00019 0.00000 0.00020 1.97487 A9 2.16070 0.00002 0.00003 0.00001 0.00004 2.16074 A10 2.19056 -0.00002 -0.00008 0.00000 -0.00008 2.19048 A11 1.94746 0.00001 0.00007 -0.00003 0.00004 1.94750 A12 2.14483 0.00001 0.00000 0.00003 0.00004 2.14486 A13 1.91467 0.00000 0.00093 -0.00010 0.00083 1.91549 A14 1.94684 -0.00002 -0.00080 -0.00005 -0.00085 1.94599 A15 1.89590 0.00002 0.00007 0.00002 0.00010 1.89599 A16 1.91129 -0.00000 -0.00013 -0.00006 -0.00020 1.91109 A17 1.89607 0.00002 -0.00061 0.00010 -0.00051 1.89556 A18 1.89828 -0.00001 0.00054 0.00010 0.00064 1.89893 A19 1.86629 -0.00001 -0.00008 -0.00001 -0.00009 1.86620 A20 1.85236 0.00002 0.00005 0.00000 0.00005 1.85241 A21 1.85744 -0.00005 0.00001 -0.00014 -0.00013 1.85731 D1 2.25519 0.00000 -0.00019 -0.00013 -0.00032 2.25486 D2 -0.91393 -0.00000 -0.00041 -0.00004 -0.00045 -0.91438 D3 -1.91400 -0.00000 -0.00036 -0.00006 -0.00042 -1.91442 D4 1.20007 -0.00001 -0.00058 0.00003 -0.00055 1.19952 D5 0.13498 -0.00000 -0.00027 -0.00009 -0.00036 0.13462 D6 -3.03414 -0.00001 -0.00049 0.00000 -0.00049 -3.03463 D7 -3.11142 0.00002 -0.00130 0.00019 -0.00111 -3.11253 D8 -0.99055 -0.00000 -0.00137 0.00001 -0.00136 -0.99191 D9 1.10156 -0.00002 -0.00114 0.00012 -0.00102 1.10054 D10 1.06748 0.00001 -0.00125 0.00017 -0.00108 1.06641 D11 -3.09483 -0.00001 -0.00132 -0.00001 -0.00133 -3.09616 D12 -1.00272 -0.00003 -0.00109 0.00010 -0.00099 -1.00371 D13 -1.02179 0.00002 -0.00122 0.00014 -0.00108 -1.02288 D14 1.09907 0.00000 -0.00129 -0.00004 -0.00134 1.09774 D15 -3.09200 -0.00002 -0.00107 0.00006 -0.00100 -3.09300 D16 1.93125 -0.00002 0.00727 -0.00013 0.00714 1.93839 D17 -0.21082 0.00001 0.00775 0.00005 0.00779 -0.20302 D18 -2.28184 0.00002 0.00753 -0.00010 0.00743 -2.27441 D19 -1.18573 -0.00002 0.00620 -0.00015 0.00605 -1.17968 D20 2.95538 0.00001 0.00669 0.00002 0.00670 2.96208 D21 0.88436 0.00002 0.00647 -0.00013 0.00634 0.89070 D22 3.11314 -0.00000 0.00125 -0.00008 0.00117 3.11431 D23 -0.00363 -0.00000 0.00019 -0.00011 0.00008 -0.00356 D24 3.13051 -0.00000 0.00006 -0.00019 -0.00013 3.13038 D25 -0.03777 -0.00001 -0.00015 -0.00010 -0.00025 -0.03802 D26 -1.80448 -0.00001 -0.01299 0.00005 -0.01294 -1.81742 D27 0.31835 -0.00003 -0.01244 -0.00015 -0.01260 0.30576 D28 2.38800 -0.00001 -0.01294 -0.00001 -0.01295 2.37505 Item Value Threshold Converged? Maximum Force 0.000083 0.002500 YES RMS Force 0.000026 0.001667 YES Maximum Displacement 0.011096 0.010000 NO RMS Displacement 0.003133 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.510283 0.000000 3 C 1.515357 3.870317 0.000000 4 C 1.545891 1.523259 2.541063 0.000000 5 O 3.397499 1.213259 4.710936 2.409804 0.000000 6 O 2.425472 4.812050 1.208253 3.555685 5.499616 7 O 2.984111 1.345831 4.383617 2.396583 2.258319 8 O 2.376966 4.291210 1.356827 2.861807 5.260071 9 O 2.441648 2.393487 2.934347 1.406522 2.682299 10 H 2.161990 2.141848 2.796785 1.096179 3.147112 11 H 1.096832 2.753090 2.134382 2.173468 3.802120 12 H 1.092891 2.745177 2.116497 2.182211 3.319259 13 H 3.826546 1.878809 5.280551 3.227780 2.306254 14 H 3.206387 5.221137 1.878457 3.754170 6.136595 15 H 2.942343 2.274531 3.678430 1.924780 2.102921 6 7 8 9 10 6 O 0.000000 7 O 5.406810 0.000000 8 O 2.254196 4.660630 0.000000 9 O 3.660457 3.588528 3.303686 0.000000 10 H 3.951977 2.600783 2.574455 2.042957 0.000000 11 H 3.052961 2.694552 2.702782 3.372917 2.471989 12 H 2.547698 3.352069 3.282665 2.739543 3.072267 13 H 6.247037 0.976463 5.626602 4.266107 3.506739 14 H 2.285715 5.634238 0.975630 3.975728 3.484046 15 H 4.291951 3.607187 4.217680 0.975267 2.737408 11 12 13 14 15 11 H 0.000000 12 H 1.780026 0.000000 13 H 3.540779 4.009882 0.000000 14 H 3.564150 3.980722 6.598209 0.000000 15 H 3.839765 2.936662 4.092019 4.899813 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 -0.525929 -0.458344 -0.590657 2 6 0 1.888218 -0.101969 -0.002091 3 6 0 -1.974041 -0.185550 -0.237297 4 6 0 0.452476 0.170316 0.427818 5 8 0 2.636710 0.767630 -0.396495 6 8 0 -2.807467 0.261969 -0.988964 7 8 0 2.225731 -1.402569 0.073969 8 8 0 -2.250708 -0.539916 1.042882 9 8 0 0.252799 1.557597 0.545657 10 1 0 0.286157 -0.294910 1.406343 11 1 0 -0.373472 -1.544068 -0.622258 12 1 0 -0.351144 -0.049658 -1.589074 13 1 0 3.146304 -1.476387 -0.243170 14 1 0 -3.190875 -0.322829 1.187156 15 1 0 0.982161 1.983443 0.057977 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3369511 0.8877218 0.8243426 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 464.1943731412 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) SCF Done: E(RB+HF-LYP) = -532.168088703 A.U. after 9 cycles Convg = 0.7771D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000018630 RMS 0.000004819 Step number 20 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.41D+00 RLast= 2.83D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00094 0.00182 0.00329 0.00955 0.03906 Eigenvalues --- 0.03944 0.04185 0.04557 0.05191 0.05407 Eigenvalues --- 0.05755 0.05892 0.08245 0.09551 0.13022 Eigenvalues --- 0.16170 0.16381 0.17062 0.17645 0.19377 Eigenvalues --- 0.21964 0.22832 0.24852 0.27260 0.27407 Eigenvalues --- 0.28291 0.32126 0.34267 0.34313 0.34537 Eigenvalues --- 0.38134 0.41268 0.49062 0.52035 0.67503 Eigenvalues --- 0.77045 0.92068 0.94667 1.025841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.92059 0.11361 -0.03823 -0.01119 0.01454 DIIS coeff's: 0.00854 -0.00657 -0.00196 -0.00161 0.00130 DIIS coeff's: 0.00192 -0.00084 -0.00011 Cosine: 0.915 > 0.500 Length: 0.965 GDIIS step was calculated using 13 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00019563 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86361 -0.00000 0.00000 -0.00001 -0.00000 2.86360 R2 2.92131 0.00001 0.00002 0.00002 0.00004 2.92135 R3 2.07271 0.00000 -0.00000 0.00001 0.00001 2.07272 R4 2.06526 0.00000 0.00001 -0.00000 0.00000 2.06527 R5 2.87854 0.00000 -0.00002 0.00003 0.00001 2.87856 R6 2.29273 0.00001 -0.00000 0.00000 0.00000 2.29273 R7 2.54325 -0.00002 0.00001 -0.00002 -0.00001 2.54324 R8 2.28327 -0.00000 0.00000 -0.00001 -0.00000 2.28326 R9 2.56403 0.00001 0.00001 0.00001 0.00002 2.56405 R10 2.65794 0.00001 0.00000 0.00001 0.00001 2.65795 R11 2.07148 -0.00000 -0.00003 0.00000 -0.00003 2.07145 R12 1.84525 -0.00000 -0.00000 -0.00000 -0.00000 1.84524 R13 1.84367 -0.00001 -0.00000 -0.00000 -0.00001 1.84367 R14 1.84299 0.00000 0.00000 0.00000 0.00000 1.84299 A1 1.95841 -0.00000 0.00001 -0.00001 0.00000 1.95842 A2 1.89415 -0.00000 0.00001 -0.00000 0.00000 1.89415 A3 1.87396 -0.00000 -0.00002 0.00000 -0.00001 1.87395 A4 1.91087 0.00000 0.00001 0.00001 0.00002 1.91089 A5 1.92686 0.00000 0.00001 -0.00001 0.00000 1.92686 A6 1.89823 -0.00000 -0.00001 0.00000 -0.00001 1.89822 A7 2.14732 0.00000 0.00001 0.00000 0.00001 2.14732 A8 1.97487 -0.00000 -0.00002 -0.00001 -0.00002 1.97485 A9 2.16074 0.00000 0.00001 0.00000 0.00001 2.16075 A10 2.19048 0.00000 -0.00002 0.00003 0.00001 2.19049 A11 1.94750 -0.00000 0.00001 -0.00001 -0.00000 1.94750 A12 2.14486 -0.00000 0.00001 -0.00002 -0.00000 2.14486 A13 1.91549 -0.00001 -0.00009 -0.00002 -0.00012 1.91538 A14 1.94599 0.00001 0.00006 0.00001 0.00007 1.94606 A15 1.89599 -0.00000 0.00002 -0.00003 -0.00001 1.89598 A16 1.91109 0.00000 0.00002 0.00001 0.00003 1.91112 A17 1.89556 0.00000 0.00006 0.00003 0.00009 1.89565 A18 1.89893 -0.00000 -0.00007 -0.00000 -0.00007 1.89886 A19 1.86620 0.00000 0.00002 -0.00000 0.00002 1.86622 A20 1.85241 0.00000 -0.00001 0.00002 0.00001 1.85242 A21 1.85731 0.00001 0.00004 -0.00000 0.00003 1.85734 D1 2.25486 0.00000 0.00008 0.00002 0.00010 2.25496 D2 -0.91438 0.00000 0.00010 -0.00002 0.00009 -0.91429 D3 -1.91442 0.00000 0.00010 0.00003 0.00012 -1.91430 D4 1.19952 0.00000 0.00012 -0.00001 0.00011 1.19963 D5 0.13462 0.00000 0.00008 0.00003 0.00011 0.13472 D6 -3.03463 0.00000 0.00010 -0.00000 0.00010 -3.03453 D7 -3.11253 -0.00000 0.00003 -0.00003 0.00000 -3.11253 D8 -0.99191 0.00000 0.00003 -0.00002 0.00001 -0.99190 D9 1.10054 0.00000 0.00000 -0.00004 -0.00004 1.10050 D10 1.06641 -0.00000 0.00001 -0.00003 -0.00001 1.06639 D11 -3.09616 0.00000 0.00002 -0.00002 -0.00001 -3.09617 D12 -1.00371 0.00000 -0.00002 -0.00004 -0.00005 -1.00376 D13 -1.02288 -0.00000 0.00002 -0.00004 -0.00001 -1.02289 D14 1.09774 -0.00000 0.00002 -0.00003 -0.00001 1.09773 D15 -3.09300 0.00000 -0.00001 -0.00005 -0.00005 -3.09305 D16 1.93839 0.00000 -0.00047 -0.00003 -0.00050 1.93790 D17 -0.20302 -0.00000 -0.00049 -0.00004 -0.00053 -0.20356 D18 -2.27441 -0.00000 -0.00046 -0.00006 -0.00052 -2.27493 D19 -1.17968 0.00001 -0.00033 -0.00000 -0.00034 -1.18002 D20 2.96208 0.00000 -0.00036 -0.00001 -0.00038 2.96171 D21 0.89070 -0.00000 -0.00033 -0.00003 -0.00036 0.89034 D22 3.11431 -0.00001 -0.00012 -0.00008 -0.00020 3.11411 D23 -0.00356 -0.00000 0.00001 -0.00005 -0.00004 -0.00360 D24 3.13038 -0.00000 -0.00001 -0.00005 -0.00006 3.13032 D25 -0.03802 -0.00000 0.00001 -0.00008 -0.00007 -0.03809 D26 -1.81742 0.00000 0.00086 -0.00007 0.00079 -1.81663 D27 0.30576 -0.00000 0.00080 -0.00008 0.00071 0.30647 D28 2.37505 0.00000 0.00084 -0.00004 0.00080 2.37585 Item Value Threshold Converged? Maximum Force 0.000019 0.002500 YES RMS Force 0.000005 0.001667 YES Maximum Displacement 0.000708 0.010000 YES RMS Displacement 0.000196 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5154 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5459 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0968 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0929 -DE/DX = 0.0 ! ! R5 R(2,4) 1.5233 -DE/DX = 0.0 ! ! R6 R(2,5) 1.2133 -DE/DX = 0.0 ! ! R7 R(2,7) 1.3458 -DE/DX = 0.0 ! ! R8 R(3,6) 1.2083 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3568 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4065 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0962 -DE/DX = 0.0 ! ! R12 R(7,13) 0.9765 -DE/DX = 0.0 ! ! R13 R(8,14) 0.9756 -DE/DX = 0.0 ! ! R14 R(9,15) 0.9753 -DE/DX = 0.0 ! ! A1 A(3,1,4) 112.2089 -DE/DX = 0.0 ! ! A2 A(3,1,11) 108.5266 -DE/DX = 0.0 ! ! A3 A(3,1,12) 107.37 -DE/DX = 0.0 ! ! A4 A(4,1,11) 109.4848 -DE/DX = 0.0 ! ! A5 A(4,1,12) 110.4007 -DE/DX = 0.0 ! ! A6 A(11,1,12) 108.7604 -DE/DX = 0.0 ! ! A7 A(4,2,5) 123.0322 -DE/DX = 0.0 ! ! A8 A(4,2,7) 113.1518 -DE/DX = 0.0 ! ! A9 A(5,2,7) 123.8013 -DE/DX = 0.0 ! ! A10 A(1,3,6) 125.5053 -DE/DX = 0.0 ! ! A11 A(1,3,8) 111.5835 -DE/DX = 0.0 ! ! A12 A(6,3,8) 122.8915 -DE/DX = 0.0 ! ! A13 A(1,4,2) 109.7497 -DE/DX = 0.0 ! ! A14 A(1,4,9) 111.4968 -DE/DX = 0.0 ! ! A15 A(1,4,10) 108.6324 -DE/DX = 0.0 ! ! A16 A(2,4,9) 109.4971 -DE/DX = 0.0 ! ! A17 A(2,4,10) 108.6075 -DE/DX = 0.0 ! ! A18 A(9,4,10) 108.8004 -DE/DX = 0.0 ! ! A19 A(2,7,13) 106.9257 -DE/DX = 0.0 ! ! A20 A(3,8,14) 106.1353 -DE/DX = 0.0 ! ! A21 A(4,9,15) 106.416 -DE/DX = 0.0 ! ! D1 D(4,1,3,6) 129.1941 -DE/DX = 0.0 ! ! D2 D(4,1,3,8) -52.3902 -DE/DX = 0.0 ! ! D3 D(11,1,3,6) -109.6884 -DE/DX = 0.0 ! ! D4 D(11,1,3,8) 68.7273 -DE/DX = 0.0 ! ! D5 D(12,1,3,6) 7.713 -DE/DX = 0.0 ! ! D6 D(12,1,3,8) -173.8713 -DE/DX = 0.0 ! ! D7 D(3,1,4,2) -178.3347 -DE/DX = 0.0 ! ! D8 D(3,1,4,9) -56.8324 -DE/DX = 0.0 ! ! D9 D(3,1,4,10) 63.0563 -DE/DX = 0.0 ! ! D10 D(11,1,4,2) 61.1006 -DE/DX = 0.0 ! ! D11 D(11,1,4,9) -177.397 -DE/DX = 0.0 ! ! D12 D(11,1,4,10) -57.5084 -DE/DX = 0.0 ! ! D13 D(12,1,4,2) -58.6066 -DE/DX = 0.0 ! ! D14 D(12,1,4,9) 62.8958 -DE/DX = 0.0 ! ! D15 D(12,1,4,10) -177.2156 -DE/DX = 0.0 ! ! D16 D(5,2,4,1) 111.0617 -DE/DX = 0.0 ! ! D17 D(5,2,4,9) -11.6325 -DE/DX = 0.0 ! ! D18 D(5,2,4,10) -130.3139 -DE/DX = 0.0 ! ! D19 D(7,2,4,1) -67.5909 -DE/DX = 0.0 ! ! D20 D(7,2,4,9) 169.7149 -DE/DX = 0.0 ! ! D21 D(7,2,4,10) 51.0335 -DE/DX = 0.0 ! ! D22 D(4,2,7,13) 178.4368 -DE/DX = 0.0 ! ! D23 D(5,2,7,13) -0.2038 -DE/DX = 0.0 ! ! D24 D(1,3,8,14) 179.3576 -DE/DX = 0.0 ! ! D25 D(6,3,8,14) -2.1783 -DE/DX = 0.0 ! ! D26 D(1,4,9,15) -104.1303 -DE/DX = 0.0 ! ! D27 D(2,4,9,15) 17.5186 -DE/DX = 0.0 ! ! D28 D(10,4,9,15) 136.0803 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.510283 0.000000 3 C 1.515357 3.870317 0.000000 4 C 1.545891 1.523259 2.541063 0.000000 5 O 3.397499 1.213259 4.710936 2.409804 0.000000 6 O 2.425472 4.812050 1.208253 3.555685 5.499616 7 O 2.984111 1.345831 4.383617 2.396583 2.258319 8 O 2.376966 4.291210 1.356827 2.861807 5.260071 9 O 2.441648 2.393487 2.934347 1.406522 2.682299 10 H 2.161990 2.141848 2.796785 1.096179 3.147112 11 H 1.096832 2.753090 2.134382 2.173468 3.802120 12 H 1.092891 2.745177 2.116497 2.182211 3.319259 13 H 3.826546 1.878809 5.280551 3.227780 2.306254 14 H 3.206387 5.221137 1.878457 3.754170 6.136595 15 H 2.942343 2.274531 3.678430 1.924780 2.102921 6 7 8 9 10 6 O 0.000000 7 O 5.406810 0.000000 8 O 2.254196 4.660630 0.000000 9 O 3.660457 3.588528 3.303686 0.000000 10 H 3.951977 2.600783 2.574455 2.042957 0.000000 11 H 3.052961 2.694552 2.702782 3.372917 2.471989 12 H 2.547698 3.352069 3.282665 2.739543 3.072267 13 H 6.247037 0.976463 5.626602 4.266107 3.506739 14 H 2.285715 5.634238 0.975630 3.975728 3.484046 15 H 4.291951 3.607187 4.217680 0.975267 2.737408 11 12 13 14 15 11 H 0.000000 12 H 1.780026 0.000000 13 H 3.540779 4.009882 0.000000 14 H 3.564150 3.980722 6.598209 0.000000 15 H 3.839765 2.936662 4.092019 4.899813 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 -0.525929 -0.458344 -0.590657 2 6 0 1.888218 -0.101969 -0.002091 3 6 0 -1.974041 -0.185550 -0.237297 4 6 0 0.452476 0.170316 0.427818 5 8 0 2.636710 0.767630 -0.396495 6 8 0 -2.807467 0.261969 -0.988964 7 8 0 2.225731 -1.402569 0.073969 8 8 0 -2.250708 -0.539916 1.042882 9 8 0 0.252799 1.557597 0.545657 10 1 0 0.286157 -0.294910 1.406343 11 1 0 -0.373472 -1.544068 -0.622258 12 1 0 -0.351144 -0.049658 -1.589074 13 1 0 3.146304 -1.476387 -0.243170 14 1 0 -3.190875 -0.322829 1.187156 15 1 0 0.982161 1.983443 0.057977 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3369511 0.8877218 0.8243426 ********************************************************************** 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 -- -19.22497 -19.20064 -19.16962 -19.15437 -19.14265 Alpha occ. eigenvalues -- -10.34449 -10.32675 -10.26909 -10.21499 -1.13472 Alpha occ. eigenvalues -- -1.10875 -1.05226 -1.02706 -1.01857 -0.80265 Alpha occ. eigenvalues -- -0.71579 -0.62664 -0.61205 -0.55077 -0.51710 Alpha occ. eigenvalues -- -0.50097 -0.49320 -0.47646 -0.46356 -0.45150 Alpha occ. eigenvalues -- -0.43310 -0.41240 -0.39772 -0.38961 -0.35729 Alpha occ. eigenvalues -- -0.34553 -0.32216 -0.31005 -0.28539 -0.27481 Alpha virt. eigenvalues -- -0.02029 0.01155 0.05346 0.07127 0.10006 Alpha virt. eigenvalues -- 0.12686 0.13694 0.15727 0.19406 0.21096 Alpha virt. eigenvalues -- 0.22571 0.23623 0.29930 0.31716 0.35145 Alpha virt. eigenvalues -- 0.37363 0.51611 0.52502 0.53446 0.54800 Alpha virt. eigenvalues -- 0.56591 0.61198 0.63394 0.64699 0.67228 Alpha virt. eigenvalues -- 0.67905 0.69915 0.73632 0.75668 0.77114 Alpha virt. eigenvalues -- 0.78219 0.80944 0.82484 0.86054 0.86825 Alpha virt. eigenvalues -- 0.88296 0.90232 0.91908 0.93518 0.93973 Alpha virt. eigenvalues -- 0.96379 0.98218 1.00782 1.03053 1.04648 Alpha virt. eigenvalues -- 1.06486 1.07430 1.09348 1.15733 1.19799 Alpha virt. eigenvalues -- 1.25486 1.28704 1.34497 1.36705 1.38895 Alpha virt. eigenvalues -- 1.41307 1.48840 1.51065 1.54573 1.60359 Alpha virt. eigenvalues -- 1.61941 1.64846 1.68529 1.69511 1.72907 Alpha virt. eigenvalues -- 1.76401 1.76487 1.78023 1.80090 1.80926 Alpha virt. eigenvalues -- 1.83032 1.83258 1.85766 1.86254 1.89733 Alpha virt. eigenvalues -- 1.94552 1.97144 2.03346 2.05707 2.10602 Alpha virt. eigenvalues -- 2.12802 2.16972 2.26943 2.30131 2.33590 Alpha virt. eigenvalues -- 2.37150 2.40941 2.42376 2.49151 2.50053 Alpha virt. eigenvalues -- 2.55783 2.60867 2.64519 2.65721 2.70111 Alpha virt. eigenvalues -- 2.75147 2.76933 2.84100 2.90269 2.96530 Alpha virt. eigenvalues -- 2.98646 3.05718 3.11789 3.74695 3.81637 Alpha virt. eigenvalues -- 3.92460 4.07583 4.11283 4.22358 4.33093 Alpha virt. eigenvalues -- 4.46941 4.61746 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.360657 2 C 0.551767 3 C 0.589446 4 C 0.081730 5 O -0.465825 6 O -0.451301 7 O -0.556735 8 O -0.563410 9 O -0.626516 10 H 0.186060 11 H 0.187557 12 H 0.180422 13 H 0.420951 14 H 0.413712 15 H 0.412798 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.007323 2 C 0.551767 3 C 0.589446 4 C 0.267790 5 O -0.465825 6 O -0.451301 7 O -0.135784 8 O -0.149698 9 O -0.213718 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): = 1367.6508 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6711 Y= -2.5655 Z= 0.6203 Tot= 3.1239 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C4H6O5\MILO\21-Dec-2006\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\L_malic_acid_3449\\0,1\C,0.9035631856, 0.0444732001,-0.1309629617\C,-1.1194577197,1.5239669832,0.0104760139\C ,1.4649549553,-1.3570120411,-0.0006363872\C,-0.6056788827,0.1023638407 ,0.1986066519\O,-1.8827607087,1.8391278231,-0.8783652968\O,2.121382600 9,-1.9306100332,-0.8372747573\O,-0.6182593038,2.3910533667,0.909487880 9\O,1.1706934842,-1.9023062553,1.2064446795\O,-1.3448720647,-0.7754200 846,-0.6146543311\H,-0.7464383882,-0.1845268873,1.2471717828\H,1.45263 88274,0.7047011497,0.5514258129\H,1.0821650261,0.3733126188,-1.1577914 097\H,-0.9841668332,3.2697455973,0.6915607122\H,1.5567447685,-2.798288 6099,1.2005695659\H,-1.7907046935,-0.2224543013,-1.2829417671\\Version =IA64L-G03RevC.02\State=1-A\HF=-532.1680887\RMSD=7.771e-09\RMSF=7.883e -06\Dipole=0.0447708,0.9089933,0.8259886\PG=C01 [X(C4H6O5)]\\@ THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 7 minutes 54.9 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 03:19:38 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-29757.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 32199. 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 21-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ----------------- L_malic_acid_3449 ----------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,0.9035631856,0.0444732001,-0.1309629617 C,0,-1.1194577197,1.5239669832,0.0104760139 C,0,1.4649549553,-1.3570120411,-0.0006363872 C,0,-0.6056788827,0.1023638407,0.1986066519 O,0,-1.8827607087,1.8391278231,-0.8783652968 O,0,2.1213826009,-1.9306100332,-0.8372747573 O,0,-0.6182593038,2.3910533667,0.9094878809 O,0,1.1706934842,-1.9023062553,1.2064446795 O,0,-1.3448720647,-0.7754200846,-0.6146543311 H,0,-0.7464383882,-0.1845268873,1.2471717828 H,0,1.4526388274,0.7047011497,0.5514258129 H,0,1.0821650261,0.3733126188,-1.1577914097 H,0,-0.9841668332,3.2697455973,0.6915607122 H,0,1.5567447685,-2.7982886099,1.2005695659 H,0,-1.7907046935,-0.2224543013,-1.2829417671 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.510283 0.000000 3 C 1.515357 3.870317 0.000000 4 C 1.545891 1.523259 2.541063 0.000000 5 O 3.397499 1.213259 4.710936 2.409804 0.000000 6 O 2.425472 4.812050 1.208253 3.555685 5.499616 7 O 2.984111 1.345831 4.383617 2.396583 2.258319 8 O 2.376966 4.291210 1.356827 2.861807 5.260071 9 O 2.441648 2.393487 2.934347 1.406522 2.682299 10 H 2.161990 2.141848 2.796785 1.096179 3.147112 11 H 1.096832 2.753090 2.134382 2.173468 3.802120 12 H 1.092891 2.745177 2.116497 2.182211 3.319259 13 H 3.826546 1.878809 5.280551 3.227780 2.306254 14 H 3.206387 5.221137 1.878457 3.754170 6.136595 15 H 2.942343 2.274531 3.678430 1.924780 2.102921 6 7 8 9 10 6 O 0.000000 7 O 5.406810 0.000000 8 O 2.254196 4.660630 0.000000 9 O 3.660457 3.588528 3.303686 0.000000 10 H 3.951977 2.600783 2.574455 2.042957 0.000000 11 H 3.052961 2.694552 2.702782 3.372917 2.471989 12 H 2.547698 3.352069 3.282665 2.739543 3.072267 13 H 6.247037 0.976463 5.626602 4.266107 3.506739 14 H 2.285715 5.634238 0.975630 3.975728 3.484046 15 H 4.291951 3.607187 4.217680 0.975267 2.737408 11 12 13 14 15 11 H 0.000000 12 H 1.780026 0.000000 13 H 3.540779 4.009882 0.000000 14 H 3.564150 3.980722 6.598209 0.000000 15 H 3.839765 2.936662 4.092019 4.899813 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 -0.525929 -0.458344 -0.590657 2 6 0 1.888218 -0.101969 -0.002091 3 6 0 -1.974041 -0.185550 -0.237297 4 6 0 0.452476 0.170316 0.427818 5 8 0 2.636710 0.767630 -0.396495 6 8 0 -2.807467 0.261969 -0.988964 7 8 0 2.225731 -1.402569 0.073969 8 8 0 -2.250708 -0.539916 1.042882 9 8 0 0.252799 1.557597 0.545657 10 1 0 0.286157 -0.294910 1.406343 11 1 0 -0.373472 -1.544068 -0.622258 12 1 0 -0.351144 -0.049658 -1.589074 13 1 0 3.146304 -1.476387 -0.243170 14 1 0 -3.190875 -0.322829 1.187156 15 1 0 0.982161 1.983443 0.057977 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3369511 0.8877218 0.8243426 111 basis functions, 171 primitive gaussians, 111 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 464.1943731412 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) = -528.702241283 A.U. after 12 cycles Convg = 0.4269D-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 = 167.0727 Anisotropy = 24.3651 XX= 182.5746 YX= 3.4698 ZX= 1.4912 XY= -5.0052 YY= 157.9751 ZY= 7.6301 XZ= 6.6461 YZ= 6.4208 ZZ= 160.6685 Eigenvalues: 151.8335 166.0686 183.3161 2 C Isotropic = 46.0519 Anisotropy = 92.4313 XX= 32.7691 YX= 50.6141 ZX= 19.3144 XY= 67.9411 YY= 4.1410 ZY= -6.1934 XZ= 16.5068 YZ= -0.1163 ZZ= 101.2455 Eigenvalues: -43.8041 74.2869 107.6727 3 C Isotropic = 54.1581 Anisotropy = 86.5931 XX= 41.0719 YX= 2.9726 ZX= 51.0355 XY= -5.1886 YY= 105.4763 ZY= 20.4117 XZ= 77.5734 YZ= 12.5961 ZZ= 15.9262 Eigenvalues: -38.2866 88.8741 111.8869 4 C Isotropic = 144.3395 Anisotropy = 34.6642 XX= 136.7342 YX= -16.5640 ZX= 8.6866 XY= -8.8750 YY= 160.9651 ZY= 6.8957 XZ= 8.2039 YZ= 12.1424 ZZ= 135.3193 Eigenvalues: 121.3395 144.2300 167.4490 5 O Isotropic = -39.6970 Anisotropy = 563.5987 XX= -129.7973 YX= -7.2029 ZX= 161.2219 XY= 10.2479 YY= -265.6634 ZY= 83.0245 XZ= 140.8061 YZ= 76.5390 ZZ= 276.3696 Eigenvalues: -280.7611 -174.3655 336.0354 6 O Isotropic = -85.2132 Anisotropy = 543.6185 XX= -190.4655 YX= 108.6799 ZX= 3.7388 XY= 124.9852 YY= 190.6573 ZY= 175.9783 XZ= -10.2786 YZ= 175.3438 ZZ= -255.8313 Eigenvalues: -330.8930 -201.9458 277.1992 7 O Isotropic = 171.0424 Anisotropy = 148.5234 XX= 65.4288 YX= -5.7284 ZX= 54.6183 XY= -129.7371 YY= 247.5306 ZY= 38.0022 XZ= 62.8585 YZ= -3.8970 ZZ= 200.1677 Eigenvalues: 22.0252 221.0440 270.0580 8 O Isotropic = 162.1643 Anisotropy = 171.8141 XX= 42.0793 YX= 40.9403 ZX= 0.0684 XY= 77.7077 YY= 189.9640 ZY= -27.3286 XZ= -119.0964 YZ= 12.0905 ZZ= 254.4498 Eigenvalues: 9.3200 200.4660 276.7071 9 O Isotropic = 319.1947 Anisotropy = 66.6235 XX= 345.7864 YX= 28.9225 ZX= -31.5827 XY= 13.1962 YY= 315.1684 ZY= 1.8087 XZ= -18.6932 YZ= 3.0843 ZZ= 296.6294 Eigenvalues: 282.2189 311.7549 363.6104 10 H Isotropic = 27.1601 Anisotropy = 6.5003 XX= 25.0158 YX= -0.3699 ZX= 1.3245 XY= 0.4662 YY= 26.7583 ZY= -3.3881 XZ= -1.2660 YZ= -2.4304 ZZ= 29.7062 Eigenvalues: 24.9327 25.0540 31.4936 11 H Isotropic = 29.1166 Anisotropy = 6.8177 XX= 29.1681 YX= -0.7001 ZX= 0.1000 XY= -0.6570 YY= 32.9862 ZY= 1.8317 XZ= 0.4651 YZ= 2.6543 ZZ= 25.1956 Eigenvalues: 24.5521 29.1360 33.6618 12 H Isotropic = 29.6820 Anisotropy = 6.3778 XX= 29.9531 YX= 0.3393 ZX= -0.9808 XY= 0.3579 YY= 25.3349 ZY= -0.2063 XZ= 1.9012 YZ= -1.9253 ZZ= 33.7579 Eigenvalues: 25.1681 29.9440 33.9339 13 H Isotropic = 26.3427 Anisotropy = 13.6154 XX= 31.3133 YX= -4.8508 ZX= -1.4316 XY= -8.0891 YY= 23.4801 ZY= 2.6889 XZ= -1.4527 YZ= 1.4007 ZZ= 24.2346 Eigenvalues: 19.5679 24.0406 35.4196 14 H Isotropic = 26.4837 Anisotropy = 13.2724 XX= 31.1547 YX= 0.4775 ZX= -5.1895 XY= 1.2276 YY= 24.1444 ZY= 1.3898 XZ= -8.4671 YZ= 2.2890 ZZ= 24.1519 Eigenvalues: 19.1645 24.9546 35.3319 15 H Isotropic = 30.2273 Anisotropy = 18.6140 XX= 33.9806 YX= 5.6038 ZX= -7.2411 XY= 6.0402 YY= 32.5752 ZY= -3.9164 XZ= -6.9109 YZ= -4.2522 ZZ= 24.1260 Eigenvalues: 20.3393 27.7058 42.6366 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 -- -19.19019 -19.16397 -19.14076 -19.11247 -19.11094 Alpha occ. eigenvalues -- -10.33273 -10.31327 -10.25544 -10.20168 -1.17570 Alpha occ. eigenvalues -- -1.14794 -1.08922 -1.05769 -1.05670 -0.82746 Alpha occ. eigenvalues -- -0.73819 -0.63999 -0.62502 -0.56795 -0.52353 Alpha occ. eigenvalues -- -0.52065 -0.49855 -0.48221 -0.47367 -0.46287 Alpha occ. eigenvalues -- -0.43317 -0.42100 -0.39736 -0.39046 -0.34972 Alpha occ. eigenvalues -- -0.34558 -0.32156 -0.31542 -0.28232 -0.27533 Alpha virt. eigenvalues -- -0.00691 0.02789 0.09527 0.11299 0.13766 Alpha virt. eigenvalues -- 0.16095 0.17558 0.19386 0.22530 0.24715 Alpha virt. eigenvalues -- 0.25118 0.27097 0.33627 0.35811 0.42275 Alpha virt. eigenvalues -- 0.44892 0.67957 0.70630 0.71491 0.73847 Alpha virt. eigenvalues -- 0.75390 0.78135 0.80552 0.83420 0.84988 Alpha virt. eigenvalues -- 0.87166 0.93018 0.95985 0.97730 1.00178 Alpha virt. eigenvalues -- 1.01040 1.03371 1.09902 1.22359 1.30338 Alpha virt. eigenvalues -- 1.42740 1.43293 1.46370 1.52278 1.53779 Alpha virt. eigenvalues -- 1.56614 1.57107 1.59119 1.61762 1.62456 Alpha virt. eigenvalues -- 1.64271 1.65772 1.67202 1.73232 1.74685 Alpha virt. eigenvalues -- 1.81600 1.94193 2.02311 2.04551 2.05595 Alpha virt. eigenvalues -- 2.07486 2.12446 2.19014 2.23483 2.24549 Alpha virt. eigenvalues -- 2.32453 2.35572 2.43169 2.46109 2.54921 Alpha virt. eigenvalues -- 2.58558 2.65831 2.75339 2.78018 2.82285 Alpha virt. eigenvalues -- 2.84861 3.13258 3.15087 3.26796 3.32916 Alpha virt. eigenvalues -- 3.57816 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.382206 2 C 0.637219 3 C 0.660024 4 C 0.014240 5 O -0.494603 6 O -0.488434 7 O -0.468270 8 O -0.472483 9 O -0.483815 10 H 0.222866 11 H 0.207940 12 H 0.201352 13 H 0.293497 14 H 0.286493 15 H 0.266178 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.027087 2 C 0.637219 3 C 0.660024 4 C 0.237106 5 O -0.494603 6 O -0.488434 7 O -0.174773 8 O -0.185990 9 O -0.217637 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): = 1367.0705 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6976 Y= -2.4848 Z= 0.4608 Tot= 3.0444 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C4H6O5\MILO\21-Dec-2006\0\\#T P BE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\L_malic_acid_3449\\0,1\ C,0,0.9035631856,0.0444732001,-0.1309629617\C,0,-1.1194577197,1.523966 9832,0.0104760139\C,0,1.4649549553,-1.3570120411,-0.0006363872\C,0,-0. 6056788827,0.1023638407,0.1986066519\O,0,-1.8827607087,1.8391278231,-0 .8783652968\O,0,2.1213826009,-1.9306100332,-0.8372747573\O,0,-0.618259 3038,2.3910533667,0.9094878809\O,0,1.1706934842,-1.9023062553,1.206444 6795\O,0,-1.3448720647,-0.7754200846,-0.6146543311\H,0,-0.7464383882,- 0.1845268873,1.2471717828\H,0,1.4526388274,0.7047011497,0.5514258129\H ,0,1.0821650261,0.3733126188,-1.1577914097\H,0,-0.9841668332,3.2697455 973,0.6915607122\H,0,1.5567447685,-2.7982886099,1.2005695659\H,0,-1.79 07046935,-0.2224543013,-1.2829417671\\Version=IA64L-G03RevC.02\State=1 -A\HF=-528.7022413\RMSD=4.269e-09\Dipole=0.0528219,0.9262967,0.7575107 \PG=C01 [X(C4H6O5)]\\@ A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin Job cpu time: 0 days 0 hours 0 minutes 21.5 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 03:20:00 2006.