Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /chianina/data/milo/scratch/Gau-10188.inp -scrdir=/chianina/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 10189. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 16-May-2006 ****************************************** %mem=1gb %nproc=2 Will use up to 2 processors via shared memory. %chk=temp.chk ------------------------- #t b3lyp/6-31g* opt=gdiis ------------------------- ------------------------ 3_hydroxybutyrate_152509 ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.7345 -0.1468 -0.0647 C -0.8151 -0.035 -0.0914 C -1.3616 1.3095 -0.1084 O -2.5746 1.4813 -0.0976 O -0.6691 2.3159 -0.132 C 1.252 -1.6036 -0.0894 O 1.238 0.5051 1.1012 H 1.1405 0.3685 -0.9403 H -1.1895 -0.5571 -0.9767 H -1.2149 -0.5548 0.7841 H -2.9073 2.2966 -0.1014 H 2.3435 -1.6149 -0.0957 H 0.903 -2.1228 -0.9834 H 0.9072 -2.1505 0.7899 H 2.2133 0.5088 1.0059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5539 estimate D2E/DX2 ! ! R2 R(1,6) 1.5462 estimate D2E/DX2 ! ! R3 R(1,7) 1.4275 estimate D2E/DX2 ! ! R4 R(1,8) 1.0941 estimate D2E/DX2 ! ! R5 R(2,3) 1.4514 estimate D2E/DX2 ! ! R6 R(2,9) 1.0939 estimate D2E/DX2 ! ! R7 R(2,10) 1.0939 estimate D2E/DX2 ! ! R8 R(3,4) 1.2252 estimate D2E/DX2 ! ! R9 R(3,5) 1.2219 estimate D2E/DX2 ! ! R10 R(4,11) 0.8806 estimate D2E/DX2 ! ! R11 R(6,12) 1.0916 estimate D2E/DX2 ! ! R12 R(6,13) 1.0911 estimate D2E/DX2 ! ! R13 R(6,14) 1.0914 estimate D2E/DX2 ! ! R14 R(7,15) 0.98 estimate D2E/DX2 ! ! A1 A(2,1,6) 113.6591 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4461 estimate D2E/DX2 ! ! A3 A(2,1,8) 108.8098 estimate D2E/DX2 ! ! A4 A(6,1,7) 108.9816 estimate D2E/DX2 ! ! A5 A(6,1,8) 107.8648 estimate D2E/DX2 ! ! A6 A(7,1,8) 107.9183 estimate D2E/DX2 ! ! A7 A(1,2,3) 116.2537 estimate D2E/DX2 ! ! A8 A(1,2,9) 108.7175 estimate D2E/DX2 ! ! A9 A(1,2,10) 108.4544 estimate D2E/DX2 ! ! A10 A(3,2,9) 107.6851 estimate D2E/DX2 ! ! A11 A(3,2,10) 108.1766 estimate D2E/DX2 ! ! A12 A(9,2,10) 107.2093 estimate D2E/DX2 ! ! A13 A(2,3,4) 120.1712 estimate D2E/DX2 ! ! A14 A(2,3,5) 123.3539 estimate D2E/DX2 ! ! A15 A(4,3,5) 116.4749 estimate D2E/DX2 ! ! A16 A(3,4,11) 120.2561 estimate D2E/DX2 ! ! A17 A(1,6,12) 110.1523 estimate D2E/DX2 ! ! A18 A(1,6,13) 110.7542 estimate D2E/DX2 ! ! A19 A(1,6,14) 110.7029 estimate D2E/DX2 ! ! A20 A(12,6,13) 108.0694 estimate D2E/DX2 ! ! A21 A(12,6,14) 108.3828 estimate D2E/DX2 ! ! A22 A(13,6,14) 108.6998 estimate D2E/DX2 ! ! A23 A(1,7,15) 105.8627 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -178.3063 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -56.6544 estimate D2E/DX2 ! ! D3 D(6,1,2,10) 59.6019 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 59.6019 estimate D2E/DX2 ! ! D5 D(7,1,2,9) -178.7462 estimate D2E/DX2 ! ! D6 D(7,1,2,10) -62.4899 estimate D2E/DX2 ! ! D7 D(8,1,2,3) -58.1044 estimate D2E/DX2 ! ! D8 D(8,1,2,9) 63.5475 estimate D2E/DX2 ! ! D9 D(8,1,2,10) 179.8038 estimate D2E/DX2 ! ! D10 D(2,1,6,12) 178.5074 estimate D2E/DX2 ! ! D11 D(2,1,6,13) 59.0095 estimate D2E/DX2 ! ! D12 D(2,1,6,14) -61.6371 estimate D2E/DX2 ! ! D13 D(7,1,6,12) -59.1439 estimate D2E/DX2 ! ! D14 D(7,1,6,13) -178.6418 estimate D2E/DX2 ! ! D15 D(7,1,6,14) 60.7115 estimate D2E/DX2 ! ! D16 D(8,1,6,12) 57.7731 estimate D2E/DX2 ! ! D17 D(8,1,6,13) -61.7248 estimate D2E/DX2 ! ! D18 D(8,1,6,14) 177.6285 estimate D2E/DX2 ! ! D19 D(2,1,7,15) -172.6458 estimate D2E/DX2 ! ! D20 D(6,1,7,15) 62.5004 estimate D2E/DX2 ! ! D21 D(8,1,7,15) -54.3826 estimate D2E/DX2 ! ! D22 D(1,2,3,4) -178.2587 estimate D2E/DX2 ! ! D23 D(1,2,3,5) 1.6501 estimate D2E/DX2 ! ! D24 D(9,2,3,4) 59.5445 estimate D2E/DX2 ! ! D25 D(9,2,3,5) -120.5467 estimate D2E/DX2 ! ! D26 D(10,2,3,4) -56.0207 estimate D2E/DX2 ! ! D27 D(10,2,3,5) 123.8881 estimate D2E/DX2 ! ! D28 D(2,3,4,11) 179.5109 estimate D2E/DX2 ! ! D29 D(5,3,4,11) -0.4039 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 76 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553857 0.000000 3 C 2.552715 1.451424 0.000000 4 O 3.688080 2.322723 1.225153 0.000000 5 O 2.835404 2.355779 1.221865 2.080546 0.000000 6 C 1.546183 2.594882 3.913747 4.915236 4.365194 7 O 1.427518 2.434999 2.977937 4.114123 2.904619 8 H 1.094096 2.169750 2.799651 3.968682 2.778555 9 H 2.168379 1.093856 2.065855 2.616561 3.039484 10 H 2.164968 1.093861 2.072122 2.602284 3.062361 11 H 4.385688 3.132692 1.834013 0.880578 2.238492 12 H 2.178339 3.531693 4.720174 5.811554 4.952602 13 H 2.185630 2.847181 4.204131 5.086048 4.785231 14 H 2.185173 2.866766 4.233910 5.108871 4.825282 15 H 1.939805 3.266648 3.829190 5.008738 3.587291 6 7 8 9 10 6 C 0.000000 7 O 2.421640 0.000000 8 H 2.150730 2.048387 0.000000 9 H 2.800605 3.367298 2.507381 0.000000 10 H 2.819322 2.690847 3.061690 1.760985 0.000000 11 H 5.701884 4.673246 4.561360 3.443921 3.432027 12 H 1.091577 2.673780 2.468691 3.791727 3.815766 13 H 1.091149 3.371000 2.502966 2.613430 3.173040 14 H 1.091401 2.694169 3.064862 3.171112 2.655108 15 H 2.566323 0.979952 2.226719 4.079938 3.596247 11 12 13 14 15 11 H 0.000000 12 H 6.547577 0.000000 13 H 5.901475 1.766639 0.000000 14 H 5.926342 1.770342 1.773521 0.000000 15 H 5.535602 2.395950 3.549580 2.970594 0.000000 Framework group C1[X(C4H8O3)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.166406 0.050712 0.271652 2 6 0 0.101554 -0.767686 -0.098447 3 6 0 1.372929 -0.082877 0.047408 4 8 0 2.416026 -0.650032 -0.254725 5 8 0 1.475861 1.061099 0.464156 6 6 0 -2.482823 -0.748529 0.134021 7 8 0 -1.240057 1.212545 -0.554500 8 1 0 -1.081752 0.381601 1.311071 9 1 0 0.134272 -1.665593 0.525422 10 1 0 0.009287 -1.098398 -1.137027 11 1 0 3.187450 -0.233374 -0.172753 12 1 0 -3.331296 -0.129903 0.432238 13 1 0 -2.467144 -1.632493 0.773527 14 1 0 -2.634928 -1.066553 -0.898878 15 1 0 -1.982060 1.746088 -0.200847 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6925232 1.5764083 1.3364564 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.9035473101 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) 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) 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) = -382.876010436 A.U. after 15 cycles Convg = 0.3566D-08 -V/T = 2.0072 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19066 -19.13490 -19.09772 -10.30139 -10.24225 Alpha occ. eigenvalues -- -10.19968 -10.18077 -1.15895 -1.00962 -0.98769 Alpha occ. eigenvalues -- -0.79529 -0.73590 -0.67747 -0.59235 -0.51896 Alpha occ. eigenvalues -- -0.50465 -0.47457 -0.46830 -0.43526 -0.41686 Alpha occ. eigenvalues -- -0.39517 -0.38340 -0.37031 -0.35606 -0.32160 Alpha occ. eigenvalues -- -0.29417 -0.25973 -0.24061 Alpha virt. eigenvalues -- 0.03366 0.06763 0.09665 0.11310 0.13432 Alpha virt. eigenvalues -- 0.15157 0.16206 0.17473 0.19223 0.21555 Alpha virt. eigenvalues -- 0.23855 0.23911 0.30079 0.34398 0.39994 Alpha virt. eigenvalues -- 0.52837 0.55122 0.55942 0.56759 0.57682 Alpha virt. eigenvalues -- 0.61342 0.62674 0.65447 0.68632 0.69973 Alpha virt. eigenvalues -- 0.76133 0.79253 0.81217 0.83641 0.86240 Alpha virt. eigenvalues -- 0.87805 0.88871 0.89551 0.91528 0.92222 Alpha virt. eigenvalues -- 0.93102 0.94481 0.96223 0.99655 1.00785 Alpha virt. eigenvalues -- 1.03478 1.05415 1.11592 1.15868 1.19135 Alpha virt. eigenvalues -- 1.28465 1.34283 1.38934 1.41802 1.44337 Alpha virt. eigenvalues -- 1.50442 1.61536 1.65392 1.65559 1.70428 Alpha virt. eigenvalues -- 1.71326 1.75237 1.81437 1.85071 1.86719 Alpha virt. eigenvalues -- 1.88268 1.91777 1.93822 1.97635 1.98982 Alpha virt. eigenvalues -- 2.01024 2.09662 2.12426 2.15965 2.19227 Alpha virt. eigenvalues -- 2.22348 2.24880 2.31752 2.37803 2.46941 Alpha virt. eigenvalues -- 2.51208 2.56780 2.58549 2.60434 2.68189 Alpha virt. eigenvalues -- 2.69996 2.86183 2.88763 2.95335 3.06799 Alpha virt. eigenvalues -- 3.20789 3.75285 3.91795 4.14757 4.18583 Alpha virt. eigenvalues -- 4.28894 4.44645 4.59901 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.158664 2 C -0.369067 3 C 0.540926 4 O -0.480016 5 O -0.494397 6 C -0.461428 7 O -0.610356 8 H 0.129658 9 H 0.170575 10 H 0.179044 11 H 0.412527 12 H 0.139671 13 H 0.139393 14 H 0.156628 15 H 0.388177 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.288322 2 C -0.019448 3 C 0.540926 4 O -0.067489 5 O -0.494397 6 C -0.025735 7 O -0.222179 8 H 0.000000 9 H 0.000000 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): = 889.4487 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6552 Y= -2.1535 Z= 0.4226 Tot= 2.2903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.148551081 RMS 0.025543924 Step number 1 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.01328 0.01409 0.01993 Eigenvalues --- 0.03937 0.04005 0.04043 0.04704 0.05446 Eigenvalues --- 0.05472 0.05563 0.07469 0.10131 0.13277 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17052 0.19862 0.22046 0.25000 0.25000 Eigenvalues --- 0.27326 0.27978 0.34344 0.34370 0.34371 Eigenvalues --- 0.34631 0.34651 0.34680 0.38059 0.41348 Eigenvalues --- 0.51394 0.76771 0.93136 0.945621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Quadratic step=1.923D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.320D-01. Angle between NR and scaled steps= 70.08 degrees. Angle between quadratic step and forces= 27.91 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03949519 RMS(Int)= 0.00185184 Iteration 2 RMS(Cart)= 0.00283330 RMS(Int)= 0.00011817 Iteration 3 RMS(Cart)= 0.00000759 RMS(Int)= 0.00011799 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93636 -0.01659 0.00000 -0.04094 -0.04094 2.89543 R2 2.92186 -0.00703 0.00000 -0.01707 -0.01707 2.90479 R3 2.69762 0.00105 0.00000 0.00193 0.00193 2.69955 R4 2.06754 0.00427 0.00000 0.00899 0.00899 2.07653 R5 2.74279 0.03842 0.00000 0.07495 0.07495 2.81775 R6 2.06709 0.00344 0.00000 0.00723 0.00723 2.07432 R7 2.06710 0.00388 0.00000 0.00816 0.00816 2.07525 R8 2.31520 0.14855 0.00000 0.13970 0.13970 2.45491 R9 2.30899 0.02229 0.00000 0.02068 0.02068 2.32967 R10 1.66405 0.11556 0.00000 0.12844 0.12844 1.79249 R11 2.06278 0.00271 0.00000 0.00566 0.00566 2.06844 R12 2.06197 0.00412 0.00000 0.00860 0.00860 2.07057 R13 2.06245 0.00269 0.00000 0.00563 0.00563 2.06807 R14 1.85184 -0.01033 0.00000 -0.01599 -0.01599 1.83585 A1 1.98373 -0.00670 0.00000 -0.02424 -0.02421 1.95952 A2 1.91020 -0.00481 0.00000 -0.01992 -0.01978 1.89042 A3 1.89909 0.00108 0.00000 -0.00073 -0.00060 1.89849 A4 1.90209 0.00681 0.00000 0.02065 0.02018 1.92227 A5 1.88260 0.00182 0.00000 0.00966 0.00937 1.89196 A6 1.88353 0.00231 0.00000 0.01706 0.01680 1.90033 A7 2.02901 -0.00733 0.00000 -0.01991 -0.01987 2.00914 A8 1.89748 0.00203 0.00000 0.00462 0.00464 1.90212 A9 1.89289 0.00138 0.00000 0.00330 0.00337 1.89626 A10 1.87946 0.00261 0.00000 0.00768 0.00767 1.88712 A11 1.88804 0.00438 0.00000 0.01581 0.01582 1.90386 A12 1.87115 -0.00290 0.00000 -0.01140 -0.01145 1.85970 A13 2.09738 -0.04138 0.00000 -0.10833 -0.10835 1.98903 A14 2.15293 -0.00305 0.00000 -0.00797 -0.00799 2.14494 A15 2.03287 0.04443 0.00000 0.11632 0.11630 2.14917 A16 2.09887 -0.03249 0.00000 -0.11126 -0.11126 1.98761 A17 1.92252 -0.00161 0.00000 -0.00598 -0.00598 1.91654 A18 1.93302 0.00303 0.00000 0.01087 0.01088 1.94390 A19 1.93213 -0.00060 0.00000 -0.00204 -0.00206 1.93007 A20 1.88617 -0.00071 0.00000 -0.00240 -0.00239 1.88378 A21 1.89164 0.00052 0.00000 0.00083 0.00082 1.89246 A22 1.89717 -0.00068 0.00000 -0.00143 -0.00144 1.89573 A23 1.84765 0.00374 0.00000 0.01281 0.01281 1.86046 D1 -3.11203 0.00266 0.00000 0.01351 0.01363 -3.09840 D2 -0.98881 0.00255 0.00000 0.01330 0.01342 -0.97539 D3 1.04025 0.00095 0.00000 0.00406 0.00417 1.04442 D4 1.04025 0.00204 0.00000 0.01830 0.01816 1.05841 D5 -3.11971 0.00193 0.00000 0.01809 0.01795 -3.10176 D6 -1.09065 0.00033 0.00000 0.00885 0.00870 -1.08196 D7 -1.01411 0.00138 0.00000 0.00953 0.00956 -1.00455 D8 1.10911 0.00127 0.00000 0.00932 0.00935 1.11846 D9 3.13817 -0.00033 0.00000 0.00008 0.00010 3.13827 D10 3.11554 0.00164 0.00000 0.00721 0.00726 3.12280 D11 1.02991 0.00162 0.00000 0.00713 0.00720 1.03711 D12 -1.07577 0.00087 0.00000 0.00307 0.00313 -1.07264 D13 -1.03226 -0.00413 0.00000 -0.01986 -0.02002 -1.05227 D14 -3.11789 -0.00414 0.00000 -0.01994 -0.02008 -3.13797 D15 1.05962 -0.00490 0.00000 -0.02399 -0.02414 1.03547 D16 1.00833 0.00326 0.00000 0.01675 0.01683 1.02516 D17 -1.07730 0.00325 0.00000 0.01668 0.01677 -1.06053 D18 3.10020 0.00249 0.00000 0.01262 0.01271 3.11291 D19 -3.01324 -0.00190 0.00000 -0.00633 -0.00637 -3.01961 D20 1.09084 0.00512 0.00000 0.02344 0.02366 1.11450 D21 -0.94916 -0.00196 0.00000 -0.00849 -0.00867 -0.95782 D22 -3.11120 0.00025 0.00000 0.00154 0.00165 -3.10955 D23 0.02880 0.00185 0.00000 0.01203 0.01196 0.04076 D24 1.03925 0.00059 0.00000 0.00315 0.00328 1.04252 D25 -2.10394 0.00219 0.00000 0.01364 0.01358 -2.09035 D26 -0.97775 0.00040 0.00000 0.00445 0.00449 -0.97326 D27 2.16226 0.00200 0.00000 0.01494 0.01480 2.17705 D28 3.13306 0.00075 0.00000 0.00497 0.00524 3.13829 D29 -0.00705 -0.00071 0.00000 -0.00472 -0.00499 -0.01204 Item Value Threshold Converged? Maximum Force 0.148551 0.000450 NO RMS Force 0.025544 0.000300 NO Maximum Displacement 0.131661 0.001800 NO RMS Displacement 0.039349 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532195 0.000000 3 C 2.551541 1.491088 0.000000 4 O 3.708076 2.341883 1.299080 0.000000 5 O 2.833380 2.395812 1.232809 2.226750 0.000000 6 C 1.537149 2.548672 3.902985 4.890463 4.353924 7 O 1.428541 2.400796 2.949468 4.129017 2.888119 8 H 1.098854 2.153810 2.782488 3.999460 2.749124 9 H 2.155629 1.097684 2.108688 2.611426 3.081024 10 H 2.151659 1.098177 2.121329 2.598787 3.117956 11 H 4.439114 3.195402 1.893430 0.948545 2.362821 12 H 2.168251 3.490673 4.709288 5.805476 4.936905 13 H 2.188890 2.813557 4.202694 5.053033 4.779388 14 H 2.177941 2.816925 4.224908 5.063499 4.822884 15 H 1.943536 3.233572 3.792277 5.024494 3.546757 6 7 8 9 10 6 C 0.000000 7 O 2.432191 0.000000 8 H 2.153306 2.064985 0.000000 9 H 2.748583 3.346141 2.499322 0.000000 10 H 2.774823 2.652490 3.055220 1.760051 0.000000 11 H 5.725672 4.713318 4.613134 3.492863 3.486783 12 H 1.094573 2.692563 2.473480 3.747804 3.773658 13 H 1.095700 3.387288 2.510584 2.563399 3.142847 14 H 1.094378 2.696806 3.069173 3.113027 2.595691 15 H 2.600344 0.971490 2.254845 4.065849 3.555229 11 12 13 14 15 11 H 0.000000 12 H 6.585272 0.000000 13 H 5.920158 1.771212 0.000000 14 H 5.937270 1.775711 1.778720 0.000000 15 H 5.571321 2.444606 3.591973 2.991504 0.000000 Framework group C1[X(C4H8O3)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.167611 0.061370 0.271810 2 6 0 0.079605 -0.755263 -0.082002 3 6 0 1.374002 -0.030101 0.066388 4 8 0 2.413382 -0.730585 -0.275109 5 8 0 1.449062 1.127015 0.485036 6 6 0 -2.458045 -0.765589 0.154546 7 8 0 -1.226602 1.191279 -0.600288 8 1 0 -1.075913 0.416161 1.307761 9 1 0 0.113837 -1.648779 0.554683 10 1 0 -0.015774 -1.111601 -1.116371 11 1 0 3.235904 -0.267226 -0.182949 12 1 0 -3.319380 -0.150629 0.433858 13 1 0 -2.435895 -1.636729 0.818762 14 1 0 -2.600058 -1.113464 -0.873304 15 1 0 -1.957159 1.748090 -0.283998 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3959061 1.5872582 1.3371729 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.9600103132 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) 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) 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) = -382.909218925 A.U. after 13 cycles Convg = 0.3337D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.043064317 RMS 0.007800326 Step number 2 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.92D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.01328 0.01408 0.02061 Eigenvalues --- 0.04005 0.04016 0.04233 0.04783 0.05424 Eigenvalues --- 0.05464 0.05590 0.07278 0.09979 0.13181 Eigenvalues --- 0.15494 0.16000 0.16000 0.16000 0.16015 Eigenvalues --- 0.16713 0.19816 0.22001 0.24314 0.27104 Eigenvalues --- 0.27938 0.28984 0.34341 0.34371 0.34402 Eigenvalues --- 0.34627 0.34652 0.34693 0.37535 0.41354 Eigenvalues --- 0.51387 0.69268 0.84729 1.017921000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.34132 -0.34132 Cosine: 0.998 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.235 Iteration 1 RMS(Cart)= 0.08175569 RMS(Int)= 0.00268052 Iteration 2 RMS(Cart)= 0.00366934 RMS(Int)= 0.00001925 Iteration 3 RMS(Cart)= 0.00000503 RMS(Int)= 0.00001887 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001887 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89543 -0.00431 -0.00328 -0.00095 -0.00423 2.89120 R2 2.90479 -0.00247 -0.00137 -0.00112 -0.00249 2.90230 R3 2.69955 -0.00066 0.00015 -0.00067 -0.00051 2.69904 R4 2.07653 0.00142 0.00072 0.00049 0.00121 2.07775 R5 2.81775 0.01434 0.00601 0.00532 0.01133 2.82908 R6 2.07432 0.00040 0.00058 -0.00028 0.00030 2.07462 R7 2.07525 0.00032 0.00065 -0.00044 0.00021 2.07546 R8 2.45491 0.04306 0.01121 0.00465 0.01585 2.47076 R9 2.32967 -0.02392 0.00166 -0.00944 -0.00778 2.32189 R10 1.79249 0.02465 0.01030 0.00068 0.01098 1.80347 R11 2.06844 0.00119 0.00045 0.00057 0.00102 2.06947 R12 2.07057 0.00081 0.00069 -0.00004 0.00065 2.07122 R13 2.06807 0.00077 0.00045 0.00020 0.00065 2.06872 R14 1.83585 -0.00236 -0.00128 -0.00016 -0.00144 1.83441 A1 1.95952 -0.00190 -0.00194 -0.00360 -0.00556 1.95396 A2 1.89042 -0.00256 -0.00159 -0.00566 -0.00725 1.88317 A3 1.89849 0.00012 -0.00005 -0.00067 -0.00068 1.89780 A4 1.92227 0.00186 0.00162 -0.00110 0.00043 1.92270 A5 1.89196 0.00071 0.00075 0.00304 0.00375 1.89572 A6 1.90033 0.00187 0.00135 0.00842 0.00974 1.91007 A7 2.00914 -0.00186 -0.00159 -0.00012 -0.00171 2.00744 A8 1.90212 0.00178 0.00037 0.00308 0.00345 1.90557 A9 1.89626 0.00085 0.00027 0.00247 0.00274 1.89900 A10 1.88712 -0.00056 0.00061 -0.00399 -0.00337 1.88375 A11 1.90386 0.00105 0.00127 0.00050 0.00177 1.90562 A12 1.85970 -0.00125 -0.00092 -0.00216 -0.00308 1.85662 A13 1.98903 -0.01099 -0.00869 -0.00283 -0.01154 1.97749 A14 2.14494 0.01198 -0.00064 0.01591 0.01524 2.16019 A15 2.14917 -0.00100 0.00933 -0.01316 -0.00386 2.14532 A16 1.98761 -0.01937 -0.00893 -0.02416 -0.03309 1.95452 A17 1.91654 0.00074 -0.00048 0.00207 0.00159 1.91813 A18 1.94390 0.00094 0.00087 0.00071 0.00158 1.94549 A19 1.93007 -0.00034 -0.00016 -0.00050 -0.00067 1.92941 A20 1.88378 -0.00079 -0.00019 -0.00106 -0.00125 1.88253 A21 1.89246 -0.00048 0.00007 -0.00150 -0.00144 1.89102 A22 1.89573 -0.00012 -0.00012 0.00019 0.00007 1.89580 A23 1.86046 0.00247 0.00103 0.00326 0.00429 1.86475 D1 -3.09840 0.00169 0.00109 0.13700 0.13812 -2.96028 D2 -0.97539 0.00103 0.00108 0.13407 0.13517 -0.84022 D3 1.04442 0.00097 0.00033 0.13453 0.13488 1.17930 D4 1.05841 0.00233 0.00146 0.14459 0.14602 1.20443 D5 -3.10176 0.00166 0.00144 0.14166 0.14308 -2.95869 D6 -1.08196 0.00160 0.00070 0.14211 0.14279 -0.93917 D7 -1.00455 0.00147 0.00077 0.13809 0.13886 -0.86569 D8 1.11846 0.00081 0.00075 0.13517 0.13592 1.25438 D9 3.13827 0.00075 0.00001 0.13562 0.13563 -3.00929 D10 3.12280 0.00107 0.00058 0.00953 0.01012 3.13292 D11 1.03711 0.00099 0.00058 0.00905 0.00963 1.04673 D12 -1.07264 0.00074 0.00025 0.00867 0.00893 -1.06371 D13 -1.05227 -0.00216 -0.00161 -0.00084 -0.00246 -1.05474 D14 -3.13797 -0.00224 -0.00161 -0.00133 -0.00296 -3.14092 D15 1.03547 -0.00249 -0.00194 -0.00170 -0.00365 1.03182 D16 1.02516 0.00163 0.00135 0.01058 0.01194 1.03711 D17 -1.06053 0.00154 0.00135 0.01009 0.01145 -1.04908 D18 3.11291 0.00130 0.00102 0.00972 0.01075 3.12366 D19 -3.01961 -0.00050 -0.00051 0.00291 0.00240 -3.01721 D20 1.11450 0.00234 0.00190 0.01177 0.01369 1.12819 D21 -0.95782 -0.00076 -0.00070 0.00361 0.00288 -0.95494 D22 -3.10955 0.00065 0.00013 0.01387 0.01399 -3.09556 D23 0.04076 0.00176 0.00096 0.02471 0.02568 0.06644 D24 1.04252 0.00004 0.00026 0.01297 0.01323 1.05575 D25 -2.09035 0.00114 0.00109 0.02381 0.02491 -2.06544 D26 -0.97326 0.00126 0.00036 0.01741 0.01775 -0.95550 D27 2.17705 0.00236 0.00119 0.02825 0.02944 2.20649 D28 3.13829 0.00055 0.00042 0.00555 0.00594 -3.13895 D29 -0.01204 -0.00049 -0.00040 -0.00515 -0.00552 -0.01756 Item Value Threshold Converged? Maximum Force 0.043064 0.000450 NO RMS Force 0.007800 0.000300 NO Maximum Displacement 0.311665 0.001800 NO RMS Displacement 0.081937 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529956 0.000000 3 C 2.553293 1.497085 0.000000 4 O 3.711173 2.345068 1.307470 0.000000 5 O 2.851638 2.407464 1.228691 2.228268 0.000000 6 C 1.535831 2.540960 3.894050 4.882292 4.353676 7 O 1.428269 2.392450 3.022765 4.175430 3.056507 8 H 1.099496 2.151820 2.724896 3.967442 2.657959 9 H 2.156328 1.097840 2.111524 2.613540 3.080218 10 H 2.151812 1.098288 2.127935 2.592602 3.135891 11 H 4.432701 3.193926 1.885353 0.954357 2.337121 12 H 2.168655 3.485608 4.704606 5.802385 4.944735 13 H 2.189118 2.810741 4.155476 5.017297 4.708076 14 H 2.176550 2.803889 4.248802 5.074894 4.879843 15 H 1.945683 3.227766 3.843867 5.059962 3.679040 6 7 8 9 10 6 C 0.000000 7 O 2.431236 0.000000 8 H 2.155414 2.072218 0.000000 9 H 2.684855 3.334819 2.553859 0.000000 10 H 2.832378 2.579812 3.052222 1.758240 0.000000 11 H 5.709672 4.775430 4.550058 3.492232 3.484580 12 H 1.095114 2.694383 2.481964 3.705590 3.812939 13 H 1.096043 3.387395 2.510283 2.505195 3.238503 14 H 1.094720 2.693880 3.070827 3.002940 2.655144 15 H 2.609030 0.970726 2.265553 4.064781 3.499306 11 12 13 14 15 11 H 0.000000 12 H 6.572741 0.000000 13 H 5.862711 1.771121 0.000000 14 H 5.957693 1.775506 1.779322 0.000000 15 H 5.615580 2.457249 3.600823 2.999275 0.000000 Framework group C1[X(C4H8O3)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.163566 0.083608 -0.248964 2 6 0 -0.077923 -0.721950 0.139039 3 6 0 -1.381740 -0.017887 -0.074551 4 8 0 -2.416104 -0.714379 0.318472 5 8 0 -1.481458 1.093946 -0.587936 6 6 0 2.432956 -0.780927 -0.246302 7 8 0 1.298010 1.158439 0.681958 8 1 0 1.018503 0.491039 -1.259829 9 1 0 -0.098446 -1.654358 -0.440139 10 1 0 0.005532 -1.014677 1.194304 11 1 0 -3.236541 -0.249473 0.171698 12 1 0 3.297506 -0.174621 -0.536511 13 1 0 2.352933 -1.613214 -0.954967 14 1 0 2.617873 -1.188892 0.752588 15 1 0 2.017904 1.723091 0.357569 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3235962 1.5511657 1.3378410 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 316.9401323235 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) 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) 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) = -382.912762327 A.U. after 15 cycles Convg = 0.5570D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.036060015 RMS 0.006246477 Step number 3 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.11D-01 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00229 0.00415 0.01317 0.01404 0.02102 Eigenvalues --- 0.04005 0.04057 0.04266 0.05004 0.05414 Eigenvalues --- 0.05529 0.05585 0.07105 0.09925 0.12957 Eigenvalues --- 0.13376 0.16000 0.16000 0.16001 0.16027 Eigenvalues --- 0.16882 0.19910 0.21676 0.25774 0.27054 Eigenvalues --- 0.28018 0.29040 0.34359 0.34373 0.34427 Eigenvalues --- 0.34613 0.34650 0.34699 0.37307 0.41359 Eigenvalues --- 0.51342 0.59575 0.83368 1.019001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 2.12444 -0.86022 -0.26422 Cosine: 0.981 > 0.840 Length: 0.838 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.08395815 RMS(Int)= 0.00518236 Iteration 2 RMS(Cart)= 0.00523213 RMS(Int)= 0.00025662 Iteration 3 RMS(Cart)= 0.00003825 RMS(Int)= 0.00025422 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025422 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89120 -0.00406 -0.01557 -0.00752 -0.02309 2.86810 R2 2.90230 -0.00151 -0.00731 0.00002 -0.00729 2.89501 R3 2.69904 -0.00029 -0.00007 -0.00084 -0.00091 2.69813 R4 2.07775 0.00051 0.00374 -0.00227 0.00147 2.07922 R5 2.82908 0.00971 0.03255 0.00660 0.03914 2.86822 R6 2.07462 0.00019 0.00224 -0.00164 0.00061 2.07522 R7 2.07546 -0.00014 0.00239 -0.00374 -0.00135 2.07411 R8 2.47076 0.03606 0.05474 0.01763 0.07237 2.54313 R9 2.32189 -0.01918 -0.00329 -0.02880 -0.03208 2.28980 R10 1.80347 0.01916 0.04629 0.00052 0.04680 1.85028 R11 2.06947 0.00096 0.00265 0.00177 0.00442 2.07389 R12 2.07122 0.00045 0.00300 -0.00127 0.00173 2.07295 R13 2.06872 0.00061 0.00221 0.00057 0.00278 2.07150 R14 1.83441 -0.00154 -0.00585 0.00088 -0.00497 1.82944 A1 1.95396 -0.00015 -0.01265 0.01166 -0.00084 1.95311 A2 1.88317 -0.00386 -0.01337 -0.03959 -0.05293 1.83024 A3 1.89780 -0.00002 -0.00093 -0.00703 -0.00798 1.88982 A4 1.92270 0.00259 0.00581 0.01605 0.02101 1.94370 A5 1.89572 0.00035 0.00669 0.02126 0.02751 1.92322 A6 1.91007 0.00109 0.01539 -0.00314 0.01106 1.92113 A7 2.00744 -0.00464 -0.00717 -0.03376 -0.04087 1.96656 A8 1.90557 0.00259 0.00511 0.03033 0.03540 1.94097 A9 1.89900 0.00141 0.00398 0.00510 0.00858 1.90758 A10 1.88375 0.00067 -0.00177 0.00562 0.00431 1.88806 A11 1.90562 0.00142 0.00617 -0.00892 -0.00290 1.90272 A12 1.85662 -0.00125 -0.00649 0.00443 -0.00240 1.85422 A13 1.97749 -0.00748 -0.04161 0.00249 -0.03918 1.93831 A14 2.16019 0.00725 0.01503 0.02932 0.04428 2.20447 A15 2.14532 0.00022 0.02639 -0.03127 -0.00494 2.14038 A16 1.95452 -0.01474 -0.06660 -0.06378 -0.13038 1.82414 A17 1.91813 0.00078 0.00021 0.00887 0.00907 1.92720 A18 1.94549 0.00047 0.00466 -0.00169 0.00295 1.94844 A19 1.92941 -0.00010 -0.00130 0.00085 -0.00044 1.92896 A20 1.88253 -0.00062 -0.00204 -0.00343 -0.00548 1.87705 A21 1.89102 -0.00054 -0.00140 -0.00609 -0.00749 1.88353 A22 1.89580 -0.00005 -0.00030 0.00115 0.00085 1.89665 A23 1.86475 0.00207 0.00820 0.01105 0.01925 1.88400 D1 -2.96028 0.00065 0.15891 -0.08049 0.07878 -2.88150 D2 -0.84022 0.00027 0.15554 -0.07353 0.08200 -0.75821 D3 1.17930 0.00097 0.15277 -0.04892 0.10419 1.28349 D4 1.20443 0.00010 0.16899 -0.08128 0.08778 1.29221 D5 -2.95869 -0.00028 0.16562 -0.07432 0.09100 -2.86769 D6 -0.93917 0.00042 0.16285 -0.04970 0.11318 -0.82599 D7 -0.86569 0.00098 0.15867 -0.05138 0.10726 -0.75843 D8 1.25438 0.00061 0.15530 -0.04442 0.11048 1.36486 D9 -3.00929 0.00131 0.15253 -0.01980 0.13266 -2.87663 D10 3.13292 0.00128 0.01330 0.07140 0.08483 -3.06544 D11 1.04673 0.00123 0.01273 0.07094 0.08379 1.13052 D12 -1.06371 0.00105 0.01087 0.07003 0.08103 -0.98268 D13 -1.05474 -0.00194 -0.00806 0.03996 0.03160 -1.02314 D14 -3.14092 -0.00198 -0.00863 0.03949 0.03056 -3.11036 D15 1.03182 -0.00217 -0.01049 0.03859 0.02780 1.05962 D16 1.03711 0.00116 0.01788 0.05885 0.07690 1.11401 D17 -1.04908 0.00112 0.01731 0.05839 0.07586 -0.97322 D18 3.12366 0.00093 0.01545 0.05749 0.07310 -3.08642 D19 -3.01721 0.00065 0.00102 0.05623 0.05720 -2.96001 D20 1.12819 0.00171 0.02165 0.05736 0.07931 1.20750 D21 -0.95494 -0.00098 0.00095 0.02338 0.02409 -0.93085 D22 -3.09556 0.00106 0.01617 0.07308 0.08927 -3.00628 D23 0.06644 0.00134 0.03204 0.04465 0.07655 0.14299 D24 1.05575 0.00033 0.01574 0.05240 0.06814 1.12389 D25 -2.06544 0.00061 0.03160 0.02397 0.05542 -2.01002 D26 -0.95550 0.00071 0.02115 0.04882 0.07018 -0.88532 D27 2.20649 0.00099 0.03702 0.02039 0.05746 2.26395 D28 -3.13895 0.00018 0.00807 -0.01060 -0.00228 -3.14123 D29 -0.01756 -0.00000 -0.00753 0.01836 0.01058 -0.00699 Item Value Threshold Converged? Maximum Force 0.036060 0.000450 NO RMS Force 0.006246 0.000300 NO Maximum Displacement 0.345520 0.001800 NO RMS Displacement 0.085076 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517736 0.000000 3 C 2.526539 1.517798 0.000000 4 O 3.703181 2.362755 1.345765 0.000000 5 O 2.856951 2.439241 1.211712 2.244574 0.000000 6 C 1.531974 2.526925 3.870576 4.885559 4.335595 7 O 1.427788 2.335375 2.983215 4.096754 3.132354 8 H 1.100275 2.135800 2.630800 3.932788 2.550684 9 H 2.171507 1.098161 2.132989 2.650896 3.090936 10 H 2.146894 1.097573 2.143381 2.562987 3.169912 11 H 4.372016 3.186644 1.852106 0.979124 2.245807 12 H 2.173605 3.476311 4.684422 5.807287 4.942002 13 H 2.188508 2.839393 4.141627 5.069209 4.645075 14 H 2.173932 2.755988 4.230399 5.047169 4.895656 15 H 1.956413 3.183223 3.768517 4.963458 3.685364 6 7 8 9 10 6 C 0.000000 7 O 2.445264 0.000000 8 H 2.172834 2.080271 0.000000 9 H 2.671763 3.298067 2.609661 0.000000 10 H 2.875951 2.467250 3.034241 1.756345 0.000000 11 H 5.670384 4.659580 4.428105 3.516504 3.461779 12 H 1.097453 2.707613 2.540234 3.722637 3.824248 13 H 1.096958 3.398975 2.507227 2.552841 3.358890 14 H 1.096191 2.724436 3.083699 2.898119 2.677818 15 H 2.677199 0.968096 2.281457 4.063863 3.410531 11 12 13 14 15 11 H 0.000000 12 H 6.526679 0.000000 13 H 5.860242 1.770204 0.000000 14 H 5.917436 1.773774 1.781801 0.000000 15 H 5.454799 2.536139 3.651971 3.098835 0.000000 Framework group C1[X(C4H8O3)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.161285 0.109589 -0.235398 2 6 0 -0.045593 -0.726297 0.149647 3 6 0 -1.359305 -0.012854 -0.112788 4 8 0 -2.395827 -0.707176 0.391813 5 8 0 -1.500509 1.037248 -0.700660 6 6 0 2.438362 -0.732900 -0.314327 7 8 0 1.257200 1.105433 0.783265 8 1 0 0.957536 0.582442 -1.207768 9 1 0 -0.058709 -1.679693 -0.395166 10 1 0 0.015653 -0.982476 1.215145 11 1 0 -3.182919 -0.168245 0.171078 12 1 0 3.306893 -0.093579 -0.517619 13 1 0 2.381840 -1.478922 -1.116557 14 1 0 2.616026 -1.251298 0.635059 15 1 0 1.908284 1.762505 0.497687 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2469065 1.5388111 1.3680604 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 316.8180011980 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) 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) 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) = -382.917209826 A.U. after 13 cycles Convg = 0.3240D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009765029 RMS 0.001707483 Step number 4 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.31D-01 RLast= 4.62D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00231 0.00397 0.01279 0.01369 0.02070 Eigenvalues --- 0.04004 0.04237 0.04340 0.05048 0.05380 Eigenvalues --- 0.05486 0.05539 0.07520 0.09633 0.12912 Eigenvalues --- 0.15811 0.16000 0.16001 0.16005 0.16506 Eigenvalues --- 0.16896 0.19768 0.22403 0.25387 0.27472 Eigenvalues --- 0.28055 0.29309 0.34351 0.34373 0.34419 Eigenvalues --- 0.34629 0.34655 0.34708 0.37176 0.41409 Eigenvalues --- 0.51445 0.58189 0.82766 1.018251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 0.79014 0.56234 -0.30148 -0.05099 Cosine: 0.912 > 0.710 Length: 0.907 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.01802656 RMS(Int)= 0.00025236 Iteration 2 RMS(Cart)= 0.00024007 RMS(Int)= 0.00006280 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00006280 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86810 0.00538 0.00127 0.01305 0.01432 2.88243 R2 2.89501 -0.00094 -0.00022 -0.00269 -0.00291 2.89210 R3 2.69813 0.00154 0.00011 0.00286 0.00297 2.70110 R4 2.07922 -0.00058 0.00058 -0.00193 -0.00135 2.07786 R5 2.86822 -0.00047 -0.00040 0.00092 0.00053 2.86875 R6 2.07522 -0.00034 0.00035 -0.00108 -0.00073 2.07449 R7 2.07411 -0.00080 0.00077 -0.00269 -0.00192 2.07219 R8 2.54313 0.00977 -0.00248 0.01412 0.01164 2.55477 R9 2.28980 -0.00117 0.00504 -0.00700 -0.00196 2.28785 R10 1.85028 -0.00197 0.00060 -0.00036 0.00024 1.85052 R11 2.07389 -0.00030 -0.00028 -0.00022 -0.00050 2.07339 R12 2.07295 -0.00031 0.00030 -0.00094 -0.00064 2.07231 R13 2.07150 -0.00029 -0.00007 -0.00046 -0.00053 2.07097 R14 1.82944 0.00128 -0.00028 0.00203 0.00175 1.83119 A1 1.95311 0.00059 -0.00302 0.00834 0.00529 1.95840 A2 1.83024 0.00165 0.00754 0.00231 0.00988 1.84012 A3 1.88982 -0.00031 0.00140 -0.00150 0.00007 1.88989 A4 1.94370 -0.00149 -0.00323 -0.00064 -0.00410 1.93961 A5 1.92322 -0.00031 -0.00397 -0.00293 -0.00697 1.91626 A6 1.92113 -0.00003 0.00197 -0.00549 -0.00349 1.91764 A7 1.96656 0.00222 0.00696 -0.00210 0.00489 1.97146 A8 1.94097 0.00008 -0.00597 0.01135 0.00536 1.94634 A9 1.90758 -0.00054 -0.00066 -0.00004 -0.00058 1.90701 A10 1.88806 -0.00140 -0.00170 -0.00501 -0.00679 1.88127 A11 1.90272 -0.00099 0.00204 -0.00831 -0.00621 1.89651 A12 1.85422 0.00051 -0.00117 0.00411 0.00294 1.85716 A13 1.93831 0.00150 -0.00137 0.00427 0.00277 1.94109 A14 2.20447 0.00001 -0.00433 0.00509 0.00062 2.20509 A15 2.14038 -0.00152 0.00561 -0.00952 -0.00404 2.13634 A16 1.82414 0.00522 0.01002 0.01065 0.02068 1.84482 A17 1.92720 0.00029 -0.00165 0.00380 0.00215 1.92935 A18 1.94844 -0.00065 0.00049 -0.00390 -0.00340 1.94503 A19 1.92896 0.00006 -0.00025 0.00050 0.00025 1.92921 A20 1.87705 0.00021 0.00059 0.00041 0.00100 1.87805 A21 1.88353 -0.00012 0.00111 -0.00150 -0.00040 1.88313 A22 1.89665 0.00022 -0.00023 0.00072 0.00049 1.89714 A23 1.88400 0.00013 -0.00188 0.00334 0.00147 1.88547 D1 -2.88150 -0.00001 0.03284 -0.02120 0.01167 -2.86983 D2 -0.75821 -0.00019 0.03112 -0.02090 0.01030 -0.74792 D3 1.28349 0.00015 0.02589 -0.00920 0.01673 1.30022 D4 1.29221 0.00043 0.03397 -0.02644 0.00742 1.29963 D5 -2.86769 0.00025 0.03225 -0.02615 0.00605 -2.86164 D6 -0.82599 0.00059 0.02702 -0.01445 0.01248 -0.81350 D7 -0.75843 -0.00023 0.02692 -0.02057 0.00635 -0.75207 D8 1.36486 -0.00041 0.02520 -0.02028 0.00498 1.36984 D9 -2.87663 -0.00007 0.01997 -0.00858 0.01142 -2.86521 D10 -3.06544 -0.00064 -0.01387 -0.00760 -0.02147 -3.08690 D11 1.13052 -0.00067 -0.01382 -0.00810 -0.02193 1.10859 D12 -0.98268 -0.00056 -0.01370 -0.00672 -0.02043 -1.00310 D13 -1.02314 0.00084 -0.00852 0.00025 -0.00831 -1.03144 D14 -3.11036 0.00081 -0.00848 -0.00026 -0.00877 -3.11913 D15 1.05962 0.00092 -0.00835 0.00112 -0.00726 1.05236 D16 1.11401 -0.00043 -0.01107 -0.00923 -0.02027 1.09374 D17 -0.97322 -0.00046 -0.01103 -0.00974 -0.02074 -0.99395 D18 -3.08642 -0.00034 -0.01090 -0.00836 -0.01923 -3.10565 D19 -2.96001 0.00044 -0.01148 0.03470 0.02327 -2.93674 D20 1.20750 -0.00047 -0.01061 0.02358 0.01301 1.22051 D21 -0.93085 0.00095 -0.00448 0.03157 0.02699 -0.90386 D22 -3.00628 0.00031 -0.01372 0.03478 0.02106 -2.98522 D23 0.14299 0.00116 -0.00640 0.05844 0.05210 0.19509 D24 1.12389 -0.00027 -0.00947 0.02533 0.01584 1.13973 D25 -2.01002 0.00058 -0.00216 0.04898 0.04688 -1.96314 D26 -0.88532 0.00039 -0.00824 0.02751 0.01918 -0.86614 D27 2.26395 0.00125 -0.00093 0.05117 0.05023 2.31418 D28 -3.14123 0.00053 0.00284 0.01477 0.01749 -3.12374 D29 -0.00699 -0.00028 -0.00442 -0.00780 -0.01210 -0.01909 Item Value Threshold Converged? Maximum Force 0.009765 0.000450 NO RMS Force 0.001707 0.000300 NO Maximum Displacement 0.086572 0.001800 NO RMS Displacement 0.018014 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525315 0.000000 3 C 2.537203 1.518077 0.000000 4 O 3.718823 2.370163 1.351925 0.000000 5 O 2.871892 2.438980 1.210677 2.246690 0.000000 6 C 1.530433 2.536430 3.878807 4.902851 4.340310 7 O 1.429359 2.351571 3.009869 4.119884 3.186115 8 H 1.099559 2.141934 2.641136 3.952687 2.554451 9 H 2.181740 1.097775 2.127896 2.658634 3.071279 10 H 2.152357 1.096557 2.138297 2.555869 3.176663 11 H 4.401132 3.201886 1.871665 0.979252 2.267155 12 H 2.173606 3.486715 4.692950 5.824283 4.949006 13 H 2.184457 2.835458 4.136316 5.075767 4.627482 14 H 2.172545 2.774162 4.247860 5.073199 4.913178 15 H 1.959453 3.197297 3.786138 4.980244 3.726095 6 7 8 9 10 6 C 0.000000 7 O 2.441831 0.000000 8 H 2.165861 2.078608 0.000000 9 H 2.685335 3.312744 2.621713 0.000000 10 H 2.893786 2.480229 3.036941 1.757159 0.000000 11 H 5.695954 4.704711 4.461185 3.522308 3.464684 12 H 1.097190 2.708260 2.526629 3.733848 3.846488 13 H 1.096621 3.395049 2.503444 2.552944 3.362615 14 H 1.095909 2.716696 3.078496 2.921625 2.708019 15 H 2.680876 0.969023 2.272086 4.078449 3.426889 11 12 13 14 15 11 H 0.000000 12 H 6.553972 0.000000 13 H 5.870557 1.770368 0.000000 14 H 5.951162 1.773078 1.781610 0.000000 15 H 5.492363 2.544381 3.655825 3.099015 0.000000 Framework group C1[X(C4H8O3)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.167463 0.110383 -0.227490 2 6 0 -0.052350 -0.724734 0.148304 3 6 0 -1.364333 -0.005899 -0.109639 4 8 0 -2.407597 -0.689801 0.411495 5 8 0 -1.508582 1.022943 -0.731263 6 6 0 2.439016 -0.735408 -0.327571 7 8 0 1.284311 1.096846 0.800277 8 1 0 0.967665 0.597953 -1.192573 9 1 0 -0.075897 -1.673788 -0.402924 10 1 0 0.001582 -0.985609 1.212011 11 1 0 -3.205298 -0.168362 0.186307 12 1 0 3.307512 -0.100806 -0.543955 13 1 0 2.363620 -1.479210 -1.129849 14 1 0 2.629664 -1.256259 0.617619 15 1 0 1.927318 1.760116 0.507667 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2301985 1.5182439 1.3611189 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 315.9602039385 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) 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) 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) = -382.917600293 A.U. after 11 cycles Convg = 0.5010D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004208419 RMS 0.000701518 Step number 5 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 1.24D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00229 0.00396 0.00864 0.01351 0.02483 Eigenvalues --- 0.03998 0.04255 0.04305 0.05108 0.05400 Eigenvalues --- 0.05485 0.05533 0.07571 0.09845 0.12941 Eigenvalues --- 0.15654 0.15985 0.16000 0.16005 0.16609 Eigenvalues --- 0.17225 0.19795 0.22431 0.25224 0.27455 Eigenvalues --- 0.28023 0.32096 0.34358 0.34368 0.34515 Eigenvalues --- 0.34627 0.34656 0.34799 0.38522 0.41514 Eigenvalues --- 0.51472 0.59342 0.77600 1.018541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.26842 -0.26772 0.07533 -0.06222 -0.01380 Cosine: 0.978 > 0.670 Length: 0.943 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.02544673 RMS(Int)= 0.00057187 Iteration 2 RMS(Cart)= 0.00081684 RMS(Int)= 0.00003392 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00003392 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88243 0.00006 0.00294 0.00185 0.00479 2.88722 R2 2.89210 -0.00023 -0.00121 -0.00135 -0.00256 2.88954 R3 2.70110 0.00020 0.00078 0.00095 0.00173 2.70283 R4 2.07786 -0.00016 -0.00015 -0.00085 -0.00099 2.07687 R5 2.86875 -0.00127 0.00206 -0.00417 -0.00211 2.86664 R6 2.07449 -0.00028 -0.00007 -0.00119 -0.00126 2.07323 R7 2.07219 -0.00010 -0.00039 -0.00077 -0.00116 2.07103 R8 2.55477 0.00421 0.00631 0.00740 0.01370 2.56847 R9 2.28785 0.00005 -0.00085 -0.00124 -0.00210 2.28575 R10 1.85052 -0.00292 0.00270 -0.00510 -0.00240 1.84812 R11 2.07339 -0.00025 0.00003 -0.00093 -0.00090 2.07249 R12 2.07231 -0.00002 -0.00000 -0.00021 -0.00021 2.07210 R13 2.07097 -0.00006 -0.00001 -0.00029 -0.00030 2.07067 R14 1.83119 0.00017 0.00014 0.00071 0.00085 1.83204 A1 1.95840 0.00008 0.00066 0.00139 0.00205 1.96045 A2 1.84012 0.00005 0.00179 0.00032 0.00211 1.84224 A3 1.88989 -0.00010 -0.00005 -0.00143 -0.00145 1.88844 A4 1.93961 -0.00012 -0.00077 -0.00086 -0.00170 1.93790 A5 1.91626 0.00002 -0.00144 -0.00013 -0.00159 1.91467 A6 1.91764 0.00008 0.00004 0.00072 0.00072 1.91836 A7 1.97146 0.00020 0.00088 -0.00003 0.00085 1.97231 A8 1.94634 -0.00015 0.00179 -0.00161 0.00017 1.94650 A9 1.90701 -0.00010 0.00011 0.00136 0.00147 1.90847 A10 1.88127 -0.00024 -0.00197 -0.00550 -0.00747 1.87380 A11 1.89651 0.00012 -0.00132 0.00244 0.00113 1.89764 A12 1.85716 0.00018 0.00040 0.00363 0.00401 1.86117 A13 1.94109 -0.00047 -0.00166 -0.00118 -0.00298 1.93811 A14 2.20509 0.00012 0.00125 0.00209 0.00319 2.20829 A15 2.13634 0.00037 0.00022 0.00030 0.00038 2.13671 A16 1.84482 0.00073 0.00141 0.00645 0.00786 1.85268 A17 1.92935 -0.00026 0.00062 -0.00158 -0.00096 1.92839 A18 1.94503 -0.00004 -0.00064 -0.00081 -0.00145 1.94358 A19 1.92921 0.00016 -0.00001 0.00144 0.00143 1.93064 A20 1.87805 0.00015 0.00014 0.00105 0.00118 1.87923 A21 1.88313 0.00004 -0.00021 0.00002 -0.00019 1.88294 A22 1.89714 -0.00005 0.00012 -0.00009 0.00003 1.89716 A23 1.88547 -0.00071 0.00091 -0.00507 -0.00416 1.88131 D1 -2.86983 0.00013 0.01388 -0.00184 0.01206 -2.85777 D2 -0.74792 -0.00015 0.01328 -0.01023 0.00306 -0.74486 D3 1.30022 -0.00008 0.01487 -0.00588 0.00901 1.30924 D4 1.29963 0.00021 0.01340 -0.00178 0.01160 1.31124 D5 -2.86164 -0.00008 0.01281 -0.01018 0.00261 -2.85904 D6 -0.81350 -0.00001 0.01440 -0.00583 0.00856 -0.80494 D7 -0.75207 0.00014 0.01247 -0.00209 0.01038 -0.74170 D8 1.36984 -0.00014 0.01187 -0.01049 0.00138 1.37122 D9 -2.86521 -0.00007 0.01347 -0.00614 0.00733 -2.85788 D10 -3.08690 -0.00006 -0.00483 -0.01169 -0.01651 -3.10342 D11 1.10859 -0.00004 -0.00500 -0.01142 -0.01642 1.09218 D12 -1.00310 -0.00006 -0.00470 -0.01175 -0.01645 -1.01955 D13 -1.03144 -0.00002 -0.00267 -0.01096 -0.01364 -1.04509 D14 -3.11913 -0.00001 -0.00283 -0.01069 -0.01355 -3.13268 D15 1.05236 -0.00003 -0.00254 -0.01102 -0.01358 1.03878 D16 1.09374 0.00001 -0.00425 -0.01070 -0.01494 1.07880 D17 -0.99395 0.00002 -0.00441 -0.01044 -0.01484 -1.00879 D18 -3.10565 0.00000 -0.00412 -0.01077 -0.01487 -3.12052 D19 -2.93674 0.00029 0.00638 0.02926 0.03565 -2.90109 D20 1.22051 0.00024 0.00492 0.02787 0.03280 1.25332 D21 -0.90386 0.00024 0.00736 0.02811 0.03545 -0.86841 D22 -2.98522 0.00068 0.00680 0.06426 0.07107 -2.91416 D23 0.19509 0.00009 0.01616 0.02928 0.04544 0.24054 D24 1.13973 0.00092 0.00535 0.07031 0.07566 1.21539 D25 -1.96314 0.00033 0.01470 0.03533 0.05004 -1.91310 D26 -0.86614 0.00077 0.00661 0.06768 0.07428 -0.79186 D27 2.31418 0.00018 0.01596 0.03270 0.04866 2.36284 D28 -3.12374 -0.00016 0.00522 -0.01239 -0.00717 -3.13091 D29 -0.01909 0.00040 -0.00373 0.02103 0.01730 -0.00179 Item Value Threshold Converged? Maximum Force 0.004208 0.000450 NO RMS Force 0.000702 0.000300 NO Maximum Displacement 0.122629 0.001800 NO RMS Displacement 0.025587 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527850 0.000000 3 C 2.539107 1.516961 0.000000 4 O 3.719433 2.372628 1.359176 0.000000 5 O 2.880759 2.438928 1.209567 2.252426 0.000000 6 C 1.529080 2.539154 3.878245 4.909789 4.339124 7 O 1.430275 2.356231 3.021862 4.098727 3.227972 8 H 1.099032 2.142683 2.638378 3.964269 2.548428 9 H 2.183592 1.097106 2.120851 2.687258 3.049561 10 H 2.155198 1.095943 2.137699 2.528144 3.187438 11 H 4.407680 3.206474 1.882370 0.977983 2.281238 12 H 2.171360 3.488755 4.690517 5.826733 4.947358 13 H 2.182140 2.829329 4.125907 5.089480 4.607723 14 H 2.172265 2.785235 4.257085 5.080814 4.924747 15 H 1.957781 3.197029 3.780659 4.948674 3.742315 6 7 8 9 10 6 C 0.000000 7 O 2.440016 0.000000 8 H 2.163116 2.079514 0.000000 9 H 2.688144 3.315920 2.622727 0.000000 10 H 2.902276 2.483064 3.037069 1.758760 0.000000 11 H 5.705635 4.695663 4.477909 3.542951 3.444674 12 H 1.096713 2.710727 2.517137 3.733468 3.857863 13 H 1.096510 3.393198 2.504505 2.545411 3.360506 14 H 1.095749 2.709513 3.076926 2.936209 2.726482 15 H 2.691372 0.969473 2.258517 4.078867 3.432624 11 12 13 14 15 11 H 0.000000 12 H 6.560104 0.000000 13 H 5.884151 1.770658 0.000000 14 H 5.961479 1.772440 1.781406 0.000000 15 H 5.468425 2.561769 3.665189 3.108156 0.000000 Framework group C1[X(C4H8O3)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.169860 0.117589 -0.219867 2 6 0 -0.052776 -0.728865 0.130853 3 6 0 -1.364305 -0.012421 -0.129477 4 8 0 -2.402910 -0.669210 0.451288 5 8 0 -1.515905 1.000598 -0.772799 6 6 0 2.442996 -0.721230 -0.336445 7 8 0 1.284018 1.080519 0.831523 8 1 0 0.972815 0.626521 -1.173824 9 1 0 -0.071902 -1.664864 -0.441145 10 1 0 -0.008928 -1.008919 1.189501 11 1 0 -3.206050 -0.156054 0.231997 12 1 0 3.306817 -0.080202 -0.550161 13 1 0 2.364674 -1.455440 -1.147085 14 1 0 2.642071 -1.252709 0.600874 15 1 0 1.904235 1.765974 0.539361 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2034190 1.5061557 1.3670740 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 315.6181490416 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) 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) 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) = -382.917795727 A.U. after 12 cycles Convg = 0.4352D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002078656 RMS 0.000489932 Step number 6 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 1.74D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00229 0.00367 0.00435 0.01348 0.03286 Eigenvalues --- 0.03993 0.04296 0.04323 0.05115 0.05408 Eigenvalues --- 0.05486 0.05537 0.07594 0.09919 0.13132 Eigenvalues --- 0.15835 0.16000 0.16002 0.16124 0.16675 Eigenvalues --- 0.17599 0.19896 0.22485 0.25678 0.27508 Eigenvalues --- 0.28306 0.33340 0.34361 0.34434 0.34613 Eigenvalues --- 0.34633 0.34657 0.35129 0.39277 0.41827 Eigenvalues --- 0.51503 0.71375 0.77050 1.018091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.02609 0.40857 -0.38596 -0.09091 0.04083 DIIS coeff's: 0.00137 Cosine: 0.972 > 0.620 Length: 0.736 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.02582584 RMS(Int)= 0.00053600 Iteration 2 RMS(Cart)= 0.00062435 RMS(Int)= 0.00001944 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00001944 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88722 -0.00140 0.00546 -0.00353 0.00193 2.88915 R2 2.88954 0.00041 -0.00156 0.00039 -0.00117 2.88837 R3 2.70283 -0.00002 0.00131 0.00041 0.00172 2.70455 R4 2.07687 0.00008 -0.00061 -0.00006 -0.00067 2.07620 R5 2.86664 -0.00092 0.00150 -0.00443 -0.00293 2.86371 R6 2.07323 0.00036 -0.00034 0.00027 -0.00007 2.07316 R7 2.07103 -0.00005 -0.00095 -0.00034 -0.00129 2.06975 R8 2.56847 -0.00131 0.00808 0.00249 0.01057 2.57904 R9 2.28575 0.00082 -0.00217 0.00089 -0.00128 2.28447 R10 1.84812 -0.00208 0.00168 -0.00536 -0.00368 1.84444 R11 2.07249 0.00002 -0.00008 -0.00056 -0.00063 2.07186 R12 2.07210 0.00008 -0.00024 0.00019 -0.00005 2.07206 R13 2.07067 0.00002 -0.00014 -0.00011 -0.00025 2.07042 R14 1.83204 -0.00028 0.00062 -0.00019 0.00043 1.83247 A1 1.96045 -0.00003 0.00258 -0.00092 0.00166 1.96211 A2 1.84224 -0.00035 0.00210 -0.00118 0.00093 1.84316 A3 1.88844 0.00001 -0.00037 -0.00094 -0.00132 1.88712 A4 1.93790 0.00030 -0.00085 -0.00014 -0.00101 1.93689 A5 1.91467 0.00011 -0.00190 0.00178 -0.00013 1.91453 A6 1.91836 -0.00006 -0.00139 0.00131 -0.00012 1.91824 A7 1.97231 -0.00079 0.00026 -0.00123 -0.00097 1.97134 A8 1.94650 -0.00046 0.00391 -0.00732 -0.00342 1.94308 A9 1.90847 0.00041 0.00008 0.00268 0.00273 1.91120 A10 1.87380 0.00081 -0.00280 0.00087 -0.00193 1.87187 A11 1.89764 0.00015 -0.00291 0.00360 0.00068 1.89831 A12 1.86117 -0.00007 0.00141 0.00176 0.00314 1.86431 A13 1.93811 -0.00016 -0.00015 -0.00242 -0.00264 1.93547 A14 2.20829 -0.00018 0.00188 0.00023 0.00203 2.21032 A15 2.13671 0.00033 -0.00198 0.00201 -0.00005 2.13666 A16 1.85268 -0.00094 0.00439 -0.00076 0.00364 1.85632 A17 1.92839 -0.00015 0.00129 -0.00228 -0.00098 1.92740 A18 1.94358 0.00022 -0.00146 0.00118 -0.00028 1.94331 A19 1.93064 -0.00007 0.00016 0.00034 0.00049 1.93114 A20 1.87923 -0.00002 0.00025 0.00076 0.00101 1.88024 A21 1.88294 0.00008 -0.00048 0.00047 -0.00001 1.88293 A22 1.89716 -0.00007 0.00025 -0.00045 -0.00020 1.89696 A23 1.88131 -0.00005 0.00127 -0.00380 -0.00254 1.87877 D1 -2.85777 -0.00016 0.00338 -0.01367 -0.01028 -2.86804 D2 -0.74486 0.00000 0.00283 -0.01878 -0.01596 -0.76081 D3 1.30924 -0.00011 0.00689 -0.01934 -0.01244 1.29680 D4 1.31124 -0.00028 0.00162 -0.01221 -0.01059 1.30065 D5 -2.85904 -0.00012 0.00106 -0.01732 -0.01627 -2.87531 D6 -0.80494 -0.00023 0.00512 -0.01788 -0.01275 -0.81770 D7 -0.74170 -0.00004 0.00238 -0.01267 -0.01028 -0.75198 D8 1.37122 0.00012 0.00183 -0.01778 -0.01596 1.35525 D9 -2.85788 0.00001 0.00589 -0.01834 -0.01245 -2.87032 D10 -3.10342 0.00016 -0.00607 0.00250 -0.00357 -3.10698 D11 1.09218 0.00013 -0.00630 0.00229 -0.00400 1.08818 D12 -1.01955 0.00012 -0.00574 0.00184 -0.00390 -1.02345 D13 -1.04509 -0.00011 -0.00230 0.00032 -0.00199 -1.04708 D14 -3.13268 -0.00013 -0.00252 0.00011 -0.00243 -3.13510 D15 1.03878 -0.00014 -0.00197 -0.00034 -0.00232 1.03646 D16 1.07880 0.00009 -0.00598 0.00308 -0.00290 1.07590 D17 -1.00879 0.00007 -0.00621 0.00287 -0.00334 -1.01213 D18 -3.12052 0.00006 -0.00566 0.00242 -0.00323 -3.12376 D19 -2.90109 0.00019 0.01374 0.02429 0.03801 -2.86308 D20 1.25332 0.00028 0.00976 0.02622 0.03599 1.28931 D21 -0.86841 -0.00002 0.01372 0.02319 0.03692 -0.83149 D22 -2.91416 -0.00025 0.01476 0.03969 0.05445 -2.85971 D23 0.24054 0.00057 0.02646 0.05560 0.08206 0.32260 D24 1.21539 0.00027 0.01162 0.04915 0.06077 1.27616 D25 -1.91310 0.00109 0.02331 0.06507 0.08839 -1.82471 D26 -0.79186 -0.00014 0.01294 0.04483 0.05776 -0.73410 D27 2.36284 0.00068 0.02464 0.06074 0.08538 2.44822 D28 -3.13091 0.00051 0.00705 0.01243 0.01946 -3.11145 D29 -0.00179 -0.00028 -0.00405 -0.00274 -0.00677 -0.00856 Item Value Threshold Converged? Maximum Force 0.002079 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.113442 0.001800 NO RMS Displacement 0.025878 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528871 0.000000 3 C 2.537857 1.515411 0.000000 4 O 3.715814 2.373663 1.364770 0.000000 5 O 2.891138 2.438144 1.208888 2.256800 0.000000 6 C 1.528461 2.540903 3.878806 4.913125 4.341913 7 O 1.431186 2.358599 3.015719 4.068775 3.262078 8 H 1.098678 2.142334 2.639778 3.973192 2.549618 9 H 2.182022 1.097069 2.118033 2.713804 3.018966 10 H 2.157590 1.095262 2.136339 2.506266 3.204329 11 H 4.408109 3.207029 1.888286 0.976038 2.289378 12 H 2.169852 3.489547 4.688851 5.825365 4.952332 13 H 2.181376 2.829143 4.129175 5.108493 4.597453 14 H 2.171977 2.789234 4.257525 5.076682 4.933425 15 H 1.957036 3.194218 3.758077 4.907116 3.751170 6 7 8 9 10 6 C 0.000000 7 O 2.439388 0.000000 8 H 2.162210 2.079946 0.000000 9 H 2.693266 3.318437 2.613369 0.000000 10 H 2.900151 2.493144 3.038828 1.760237 0.000000 11 H 5.709986 4.677098 4.489262 3.555080 3.431516 12 H 1.096379 2.709539 2.514191 3.735580 3.857852 13 H 1.096486 3.392824 2.504586 2.546524 3.352722 14 H 1.095619 2.707809 3.076238 2.950449 2.725447 15 H 2.705786 0.969700 2.245314 4.076975 3.443822 11 12 13 14 15 11 H 0.000000 12 H 6.561418 0.000000 13 H 5.899641 1.771023 0.000000 14 H 5.959467 1.772055 1.781153 0.000000 15 H 5.433225 2.579398 3.675747 3.127771 0.000000 Framework group C1[X(C4H8O3)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.171673 0.124219 0.215068 2 6 0 0.051439 -0.733959 -0.108934 3 6 0 1.361247 -0.011430 0.133602 4 8 0 2.393393 -0.653290 -0.487114 5 8 0 1.526041 0.975131 0.812535 6 6 0 -2.449450 -0.705264 0.339305 7 8 0 -1.275174 1.067192 -0.856558 8 1 0 -0.978962 0.651114 1.159704 9 1 0 0.068081 -1.649366 0.495479 10 1 0 0.010850 -1.047346 -1.157619 11 1 0 3.201364 -0.152314 -0.266080 12 1 0 -3.310045 -0.055274 0.536628 13 1 0 -2.379162 -1.425513 1.163066 14 1 0 -2.646806 -1.252168 -0.589311 15 1 0 -1.868775 1.777209 -0.567020 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1813406 1.4978927 1.3747013 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 315.4473840097 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) 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) 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) = -382.917934677 A.U. after 15 cycles Convg = 0.4034D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005240032 RMS 0.000806207 Step number 7 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.78D-01 RLast= 1.96D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00216 0.00242 0.00463 0.01355 0.03937 Eigenvalues --- 0.03991 0.04300 0.04555 0.05157 0.05411 Eigenvalues --- 0.05487 0.05539 0.07601 0.09878 0.13219 Eigenvalues --- 0.15861 0.16000 0.16002 0.16281 0.16697 Eigenvalues --- 0.17425 0.19949 0.22463 0.26268 0.27557 Eigenvalues --- 0.28578 0.32990 0.34362 0.34439 0.34607 Eigenvalues --- 0.34654 0.34667 0.35093 0.38582 0.41642 Eigenvalues --- 0.51487 0.70241 0.98998 1.019841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.60094 -0.29702 -0.54065 0.26093 -0.13914 DIIS coeff's: 0.10375 0.01119 Cosine: 0.978 > 0.560 Length: 1.248 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.04191272 RMS(Int)= 0.00086674 Iteration 2 RMS(Cart)= 0.00112612 RMS(Int)= 0.00001988 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00001987 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88915 -0.00198 -0.00039 -0.00015 -0.00054 2.88861 R2 2.88837 0.00064 -0.00049 0.00091 0.00042 2.88879 R3 2.70455 -0.00018 0.00087 0.00112 0.00199 2.70654 R4 2.07620 0.00023 -0.00059 0.00057 -0.00002 2.07618 R5 2.86371 -0.00035 -0.00372 0.00125 -0.00247 2.86124 R6 2.07316 0.00045 -0.00035 0.00155 0.00120 2.07436 R7 2.06975 0.00018 -0.00082 -0.00007 -0.00089 2.06885 R8 2.57904 -0.00524 0.00613 -0.00140 0.00473 2.58377 R9 2.28447 0.00121 -0.00106 0.00111 0.00005 2.28452 R10 1.84444 -0.00044 -0.00456 0.00121 -0.00336 1.84109 R11 2.07186 0.00017 -0.00061 0.00050 -0.00011 2.07174 R12 2.07206 0.00011 -0.00007 0.00020 0.00013 2.07219 R13 2.07042 0.00008 -0.00018 0.00006 -0.00013 2.07029 R14 1.83247 -0.00055 0.00033 -0.00061 -0.00028 1.83219 A1 1.96211 -0.00011 0.00126 -0.00048 0.00078 1.96290 A2 1.84316 -0.00050 -0.00137 0.00265 0.00127 1.84443 A3 1.88712 0.00006 -0.00135 0.00005 -0.00134 1.88578 A4 1.93689 0.00048 0.00008 -0.00083 -0.00068 1.93621 A5 1.91453 0.00013 0.00121 -0.00076 0.00049 1.91502 A6 1.91824 -0.00009 -0.00007 -0.00052 -0.00056 1.91768 A7 1.97134 -0.00122 -0.00205 -0.00072 -0.00281 1.96854 A8 1.94308 -0.00019 -0.00287 -0.00381 -0.00671 1.93638 A9 1.91120 0.00036 0.00208 0.00197 0.00404 1.91524 A10 1.87187 0.00076 -0.00141 -0.00030 -0.00176 1.87012 A11 1.89831 0.00055 0.00177 0.00379 0.00555 1.90387 A12 1.86431 -0.00020 0.00283 -0.00083 0.00203 1.86634 A13 1.93547 0.00038 -0.00156 0.00269 0.00115 1.93662 A14 2.21032 -0.00057 0.00145 -0.00172 -0.00025 2.21006 A15 2.13666 0.00020 0.00006 -0.00096 -0.00088 2.13579 A16 1.85632 -0.00172 0.00157 -0.00285 -0.00128 1.85504 A17 1.92740 -0.00005 -0.00129 0.00089 -0.00039 1.92701 A18 1.94331 0.00029 -0.00003 0.00098 0.00094 1.94425 A19 1.93114 -0.00017 0.00076 -0.00187 -0.00111 1.93003 A20 1.88024 -0.00011 0.00077 -0.00017 0.00060 1.88085 A21 1.88293 0.00008 0.00000 0.00022 0.00023 1.88315 A22 1.89696 -0.00006 -0.00020 -0.00004 -0.00024 1.89672 A23 1.87877 0.00043 -0.00331 0.00554 0.00224 1.88101 D1 -2.86804 -0.00005 -0.01940 -0.00970 -0.02912 -2.89717 D2 -0.76081 -0.00006 -0.02480 -0.01335 -0.03816 -0.79897 D3 1.29680 -0.00019 -0.02173 -0.01546 -0.03721 1.25959 D4 1.30065 -0.00025 -0.01946 -0.01013 -0.02957 1.27107 D5 -2.87531 -0.00026 -0.02486 -0.01378 -0.03861 -2.91391 D6 -0.81770 -0.00039 -0.02179 -0.01589 -0.03766 -0.85535 D7 -0.75198 0.00009 -0.01800 -0.01092 -0.02893 -0.78091 D8 1.35525 0.00007 -0.02341 -0.01457 -0.03796 1.31729 D9 -2.87032 -0.00006 -0.02033 -0.01668 -0.03702 -2.90734 D10 -3.10698 0.00022 -0.00127 0.00758 0.00631 -3.10067 D11 1.08818 0.00019 -0.00136 0.00656 0.00520 1.09337 D12 -1.02345 0.00018 -0.00161 0.00724 0.00563 -1.01782 D13 -1.04708 -0.00016 -0.00210 0.01006 0.00797 -1.03910 D14 -3.13510 -0.00019 -0.00220 0.00904 0.00686 -3.12824 D15 1.03646 -0.00020 -0.00244 0.00971 0.00729 1.04375 D16 1.07590 0.00012 -0.00118 0.00835 0.00715 1.08305 D17 -1.01213 0.00010 -0.00127 0.00733 0.00604 -1.00608 D18 -3.12376 0.00009 -0.00152 0.00801 0.00648 -3.11728 D19 -2.86308 0.00006 0.02935 0.00892 0.03825 -2.82482 D20 1.28931 0.00024 0.02860 0.00831 0.03689 1.32620 D21 -0.83149 -0.00018 0.02692 0.01016 0.03710 -0.79439 D22 -2.85971 0.00030 0.04986 0.03840 0.08828 -2.77144 D23 0.32260 -0.00008 0.04956 0.03812 0.08767 0.41027 D24 1.27616 0.00080 0.05585 0.04389 0.09975 1.37591 D25 -1.82471 0.00041 0.05555 0.04362 0.09914 -1.72557 D26 -0.73410 0.00035 0.05235 0.04312 0.09549 -0.63860 D27 2.44822 -0.00004 0.05205 0.04284 0.09489 2.54310 D28 -3.11145 -0.00011 0.00458 0.00230 0.00692 -3.10454 D29 -0.00856 0.00023 0.00500 0.00254 0.00751 -0.00106 Item Value Threshold Converged? Maximum Force 0.005240 0.000450 NO RMS Force 0.000806 0.000300 NO Maximum Displacement 0.145571 0.001800 NO RMS Displacement 0.041940 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528587 0.000000 3 C 2.534171 1.514103 0.000000 4 O 3.702253 2.375508 1.367273 0.000000 5 O 2.900701 2.436817 1.208916 2.258513 0.000000 6 C 1.528683 2.541517 3.880286 4.912508 4.349682 7 O 1.432240 2.360328 2.995645 4.005728 3.277931 8 H 1.098666 2.141078 2.645273 3.981516 2.560105 9 H 2.177436 1.097705 2.116044 2.761538 2.983935 10 H 2.159936 1.094789 2.138920 2.480784 3.224205 11 H 4.395233 3.205929 1.888317 0.974263 2.289361 12 H 2.169717 3.489579 4.688429 5.816303 4.964189 13 H 2.182298 2.833172 4.143596 5.143187 4.602686 14 H 2.171321 2.786605 4.250011 5.056113 4.937829 15 H 1.959369 3.191531 3.723790 4.833269 3.744816 6 7 8 9 10 6 C 0.000000 7 O 2.439860 0.000000 8 H 2.162752 2.080456 0.000000 9 H 2.702279 3.321732 2.592071 0.000000 10 H 2.885904 2.514331 3.042816 1.761693 0.000000 11 H 5.709053 4.617057 4.497648 3.584705 3.414410 12 H 1.096320 2.705803 2.517102 3.741251 3.846806 13 H 1.096555 3.393993 2.503901 2.555811 3.334844 14 H 1.095552 2.710125 3.075980 2.968513 2.703368 15 H 2.725002 0.969553 2.236136 4.074684 3.464525 11 12 13 14 15 11 H 0.000000 12 H 6.553212 0.000000 13 H 5.931737 1.771420 0.000000 14 H 5.939412 1.772100 1.780999 0.000000 15 H 5.356032 2.599486 3.689518 3.155728 0.000000 Framework group C1[X(C4H8O3)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.172050 0.131758 0.213049 2 6 0 0.045445 -0.747673 -0.071359 3 6 0 1.356559 -0.022631 0.147281 4 8 0 2.372370 -0.632358 -0.535212 5 8 0 1.538696 0.941029 0.854149 6 6 0 -2.463834 -0.677803 0.326064 7 8 0 -1.242753 1.058913 -0.876307 8 1 0 -0.989741 0.672059 1.152147 9 1 0 0.051823 -1.631467 0.579658 10 1 0 0.005525 -1.111860 -1.103026 11 1 0 3.182450 -0.135355 -0.320860 12 1 0 -3.319436 -0.011825 0.488348 13 1 0 -2.423058 -1.380966 1.166500 14 1 0 -2.646472 -1.242219 -0.594975 15 1 0 -1.804307 1.799058 -0.599042 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1617516 1.4952229 1.3881326 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 315.5206943719 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) 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) 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) = -382.918091817 A.U. after 12 cycles Convg = 0.6837D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007056991 RMS 0.001003681 Step number 8 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.97D+00 RLast= 2.63D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00115 0.00239 0.00470 0.01367 0.03929 Eigenvalues --- 0.04003 0.04299 0.04554 0.05202 0.05414 Eigenvalues --- 0.05484 0.05543 0.07588 0.09747 0.13125 Eigenvalues --- 0.15856 0.16001 0.16002 0.16302 0.16711 Eigenvalues --- 0.17319 0.19910 0.22457 0.26744 0.27557 Eigenvalues --- 0.28357 0.32397 0.34361 0.34431 0.34580 Eigenvalues --- 0.34650 0.34662 0.34886 0.37912 0.41828 Eigenvalues --- 0.51477 0.65470 1.01306 1.102671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 2.25792 -1.06323 -0.43746 -0.02452 0.25527 DIIS coeff's: -0.02677 0.03197 0.00682 Cosine: 0.964 > 0.490 Length: 1.194 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.06890102 RMS(Int)= 0.00212012 Iteration 2 RMS(Cart)= 0.00296503 RMS(Int)= 0.00003963 Iteration 3 RMS(Cart)= 0.00000570 RMS(Int)= 0.00003939 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003939 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88861 -0.00186 -0.00457 0.00030 -0.00427 2.88434 R2 2.88879 0.00041 0.00200 -0.00101 0.00099 2.88978 R3 2.70654 -0.00071 0.00164 -0.00141 0.00023 2.70677 R4 2.07618 0.00018 0.00032 -0.00009 0.00023 2.07641 R5 2.86124 0.00010 -0.00473 0.00170 -0.00302 2.85822 R6 2.07436 0.00028 0.00193 0.00006 0.00199 2.07636 R7 2.06885 0.00015 -0.00063 -0.00052 -0.00114 2.06771 R8 2.58377 -0.00706 -0.00087 -0.00350 -0.00437 2.57940 R9 2.28452 0.00103 0.00139 0.00015 0.00155 2.28607 R10 1.84109 0.00126 -0.00628 0.00359 -0.00269 1.83840 R11 2.07174 0.00011 -0.00004 -0.00018 -0.00022 2.07152 R12 2.07219 0.00006 0.00027 -0.00020 0.00007 2.07226 R13 2.07029 0.00011 -0.00009 0.00016 0.00007 2.07037 R14 1.83219 -0.00055 -0.00072 -0.00039 -0.00111 1.83108 A1 1.96290 -0.00008 -0.00021 -0.00023 -0.00045 1.96245 A2 1.84443 -0.00065 -0.00032 -0.00199 -0.00232 1.84212 A3 1.88578 0.00010 -0.00148 0.00008 -0.00142 1.88437 A4 1.93621 0.00053 0.00005 -0.00035 -0.00025 1.93597 A5 1.91502 0.00009 0.00229 0.00053 0.00284 1.91786 A6 1.91768 -0.00001 -0.00059 0.00197 0.00141 1.91909 A7 1.96854 -0.00144 -0.00454 -0.00504 -0.00966 1.95887 A8 1.93638 -0.00007 -0.01117 -0.00076 -0.01198 1.92439 A9 1.91524 0.00045 0.00518 0.00252 0.00775 1.92299 A10 1.87012 0.00081 0.00107 0.00010 0.00095 1.87107 A11 1.90387 0.00051 0.00836 0.00114 0.00951 1.91337 A12 1.86634 -0.00020 0.00163 0.00239 0.00407 1.87041 A13 1.93662 0.00070 0.00257 0.00496 0.00753 1.94415 A14 2.21006 -0.00103 -0.00193 -0.00537 -0.00731 2.20276 A15 2.13579 0.00034 -0.00071 0.00032 -0.00040 2.13539 A16 1.85504 -0.00156 -0.00472 0.00026 -0.00447 1.85057 A17 1.92701 -0.00006 -0.00116 0.00001 -0.00115 1.92586 A18 1.94425 0.00014 0.00222 -0.00145 0.00078 1.94503 A19 1.93003 -0.00003 -0.00167 0.00080 -0.00087 1.92916 A20 1.88085 -0.00005 0.00053 0.00040 0.00093 1.88177 A21 1.88315 0.00003 0.00058 -0.00019 0.00039 1.88354 A22 1.89672 -0.00003 -0.00048 0.00046 -0.00002 1.89670 A23 1.88101 0.00007 0.00245 -0.00117 0.00128 1.88229 D1 -2.89717 -0.00008 -0.05108 -0.00614 -0.05729 -2.95446 D2 -0.79897 -0.00007 -0.06092 -0.01001 -0.07087 -0.86984 D3 1.25959 -0.00008 -0.06240 -0.00596 -0.06839 1.19120 D4 1.27107 -0.00026 -0.05091 -0.00427 -0.05523 1.21584 D5 -2.91391 -0.00025 -0.06075 -0.00815 -0.06881 -2.98272 D6 -0.85535 -0.00025 -0.06223 -0.00410 -0.06633 -0.92168 D7 -0.78091 0.00004 -0.04936 -0.00557 -0.05499 -0.83590 D8 1.31729 0.00005 -0.05919 -0.00945 -0.06857 1.24872 D9 -2.90734 0.00004 -0.06068 -0.00539 -0.06609 -2.97343 D10 -3.10067 0.00023 0.01553 -0.01763 -0.00211 -3.10279 D11 1.09337 0.00024 0.01418 -0.01719 -0.00302 1.09035 D12 -1.01782 0.00021 0.01443 -0.01735 -0.00292 -1.02074 D13 -1.03910 -0.00029 0.01503 -0.02054 -0.00550 -1.04460 D14 -3.12824 -0.00029 0.01368 -0.02010 -0.00641 -3.13464 D15 1.04375 -0.00031 0.01393 -0.02026 -0.00631 1.03744 D16 1.08305 0.00010 0.01598 -0.01794 -0.00198 1.08107 D17 -1.00608 0.00011 0.01463 -0.01750 -0.00289 -1.00897 D18 -3.11728 0.00008 0.01488 -0.01766 -0.00279 -3.12007 D19 -2.82482 -0.00005 0.03991 0.00359 0.04350 -2.78132 D20 1.32620 0.00016 0.04033 0.00533 0.04564 1.37184 D21 -0.79439 -0.00029 0.03769 0.00358 0.04128 -0.75311 D22 -2.77144 0.00017 0.09713 0.04043 0.13757 -2.63386 D23 0.41027 -0.00004 0.09930 0.04281 0.14210 0.55237 D24 1.37591 0.00060 0.11335 0.04450 0.15788 1.53379 D25 -1.72557 0.00038 0.11551 0.04688 0.16240 -1.56317 D26 -0.63860 0.00014 0.10665 0.04106 0.14770 -0.49090 D27 2.54310 -0.00007 0.10881 0.04345 0.15223 2.69533 D28 -3.10454 -0.00010 0.00931 0.00104 0.01039 -3.09415 D29 -0.00106 0.00006 0.00728 -0.00138 0.00587 0.00481 Item Value Threshold Converged? Maximum Force 0.007057 0.000450 NO RMS Force 0.001004 0.000300 NO Maximum Displacement 0.230777 0.001800 NO RMS Displacement 0.068841 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526327 0.000000 3 C 2.522798 1.512503 0.000000 4 O 3.667007 2.378406 1.364962 0.000000 5 O 2.909854 2.431637 1.209734 2.256910 0.000000 6 C 1.529206 2.539694 3.878351 4.897121 4.359284 7 O 1.432363 2.356522 2.946955 3.881092 3.285377 8 H 1.098787 2.138139 2.651808 3.980013 2.575765 9 H 2.167577 1.098760 2.116140 2.841142 2.924399 10 H 2.163130 1.094184 2.144003 2.453893 3.249950 11 H 4.359913 3.203683 1.882258 0.972837 2.282559 12 H 2.169254 3.486995 4.681358 5.784332 4.977022 13 H 2.183346 2.831018 4.162393 5.180069 4.613118 14 H 2.171184 2.785705 4.236529 5.016350 4.941963 15 H 1.959919 3.181854 3.659442 4.694291 3.727798 6 7 8 9 10 6 C 0.000000 7 O 2.440192 0.000000 8 H 2.165374 2.081658 0.000000 9 H 2.717288 3.320103 2.552684 0.000000 10 H 2.857335 2.545396 3.048535 1.764707 0.000000 11 H 5.693291 4.494351 4.494467 3.636178 3.398131 12 H 1.096201 2.707446 2.518289 3.747204 3.828068 13 H 1.096593 3.394747 2.508646 2.564139 3.289854 14 H 1.095591 2.706917 3.077566 3.010277 2.667614 15 H 2.747312 0.968965 2.226136 4.062630 3.493118 11 12 13 14 15 11 H 0.000000 12 H 6.521111 0.000000 13 H 5.967181 1.771956 0.000000 14 H 5.900008 1.772284 1.781048 0.000000 15 H 5.209443 2.629396 3.708410 3.179860 0.000000 Framework group C1[X(C4H8O3)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.168694 0.142852 0.214611 2 6 0 0.031710 -0.770862 -0.017408 3 6 0 1.346543 -0.045447 0.163285 4 8 0 2.327342 -0.591743 -0.613062 5 8 0 1.557836 0.872505 0.922347 6 6 0 -2.485106 -0.631368 0.292792 7 8 0 -1.176330 1.054593 -0.890077 8 1 0 -1.001233 0.690972 1.152084 9 1 0 0.019364 -1.604398 0.698371 10 1 0 -0.013294 -1.205805 -1.020422 11 1 0 3.140169 -0.099389 -0.404950 12 1 0 -3.326587 0.059546 0.420092 13 1 0 -2.491161 -1.327265 1.140263 14 1 0 -2.652014 -1.199636 -0.628909 15 1 0 -1.692751 1.832084 -0.629867 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1425034 1.4993014 1.4174996 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 316.1319630482 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) 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) 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) = -382.918289685 A.U. after 12 cycles Convg = 0.6717D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005992818 RMS 0.000864002 Step number 9 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.55D+00 RLast= 4.23D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00109 0.00238 0.00469 0.01352 0.03984 Eigenvalues --- 0.04086 0.04319 0.04578 0.05221 0.05415 Eigenvalues --- 0.05525 0.05562 0.07584 0.09563 0.13120 Eigenvalues --- 0.15845 0.16000 0.16007 0.16236 0.16673 Eigenvalues --- 0.17370 0.19805 0.22458 0.24724 0.27645 Eigenvalues --- 0.28397 0.32258 0.34360 0.34479 0.34599 Eigenvalues --- 0.34642 0.34665 0.34890 0.38404 0.41824 Eigenvalues --- 0.51535 0.59354 0.85158 1.019631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.88643 -1.29250 -0.65388 0.92859 0.38844 DIIS coeff's: -0.27916 0.08532 -0.05682 -0.00640 Cosine: 0.887 > 0.410 Length: 1.782 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.02256527 RMS(Int)= 0.00023272 Iteration 2 RMS(Cart)= 0.00034900 RMS(Int)= 0.00003139 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003139 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88434 -0.00003 -0.00258 0.00255 -0.00003 2.88431 R2 2.88978 0.00003 0.00143 -0.00074 0.00069 2.89047 R3 2.70677 -0.00026 -0.00189 0.00051 -0.00138 2.70539 R4 2.07641 0.00001 0.00081 -0.00074 0.00007 2.07647 R5 2.85822 0.00093 0.00217 0.00041 0.00258 2.86079 R6 2.07636 -0.00023 0.00138 -0.00213 -0.00075 2.07561 R7 2.06771 0.00010 0.00047 -0.00023 0.00024 2.06795 R8 2.57940 -0.00599 -0.01551 -0.00207 -0.01758 2.56183 R9 2.28607 0.00069 0.00283 -0.00002 0.00281 2.28887 R10 1.83840 0.00285 0.00373 0.00055 0.00428 1.84268 R11 2.07152 0.00012 0.00051 -0.00009 0.00042 2.07194 R12 2.07226 0.00003 -0.00002 0.00010 0.00008 2.07234 R13 2.07037 0.00001 0.00030 -0.00033 -0.00003 2.07034 R14 1.83108 -0.00009 -0.00107 0.00074 -0.00033 1.83075 A1 1.96245 -0.00005 -0.00188 0.00130 -0.00058 1.96187 A2 1.84212 -0.00006 -0.00070 0.00175 0.00105 1.84317 A3 1.88437 -0.00001 0.00102 -0.00276 -0.00171 1.88265 A4 1.93597 0.00017 -0.00000 0.00197 0.00190 1.93787 A5 1.91786 0.00000 0.00057 -0.00076 -0.00021 1.91765 A6 1.91909 -0.00006 0.00109 -0.00159 -0.00051 1.91858 A7 1.95887 -0.00087 -0.00459 -0.00435 -0.00886 1.95001 A8 1.92439 0.00020 -0.00345 0.00108 -0.00229 1.92210 A9 1.92299 0.00011 0.00200 -0.00154 0.00046 1.92345 A10 1.87107 0.00032 0.00258 0.00233 0.00500 1.87608 A11 1.91337 0.00032 0.00398 -0.00116 0.00281 1.91618 A12 1.87041 -0.00005 -0.00053 0.00411 0.00352 1.87392 A13 1.94415 0.00063 0.00956 -0.00106 0.00854 1.95270 A14 2.20276 -0.00098 -0.00885 -0.00186 -0.01066 2.19209 A15 2.13539 0.00037 -0.00042 0.00292 0.00255 2.13794 A16 1.85057 -0.00065 -0.00294 -0.00108 -0.00402 1.84655 A17 1.92586 0.00014 0.00072 0.00042 0.00114 1.92700 A18 1.94503 0.00002 0.00002 0.00016 0.00018 1.94521 A19 1.92916 -0.00012 -0.00101 -0.00065 -0.00166 1.92750 A20 1.88177 -0.00008 -0.00036 -0.00005 -0.00042 1.88136 A21 1.88354 -0.00001 0.00027 0.00003 0.00030 1.88384 A22 1.89670 0.00005 0.00039 0.00010 0.00049 1.89718 A23 1.88229 0.00019 0.00377 -0.00206 0.00170 1.88399 D1 -2.95446 0.00001 -0.01957 0.00271 -0.01682 -2.97129 D2 -0.86984 -0.00001 -0.02135 0.00355 -0.01782 -0.88766 D3 1.19120 0.00012 -0.02296 0.00833 -0.01462 1.17658 D4 1.21584 -0.00012 -0.01793 -0.00157 -0.01950 1.19635 D5 -2.98272 -0.00015 -0.01971 -0.00074 -0.02050 -3.00321 D6 -0.92168 -0.00002 -0.02132 0.00404 -0.01730 -0.93898 D7 -0.83590 -0.00002 -0.01935 0.00071 -0.01861 -0.85451 D8 1.24872 -0.00004 -0.02113 0.00154 -0.01961 1.22911 D9 -2.97343 0.00008 -0.02274 0.00632 -0.01641 -2.98984 D10 -3.10279 -0.00001 -0.00519 0.00227 -0.00292 -3.10571 D11 1.09035 -0.00002 -0.00522 0.00195 -0.00327 1.08708 D12 -1.02074 -0.00001 -0.00504 0.00216 -0.00288 -1.02362 D13 -1.04460 -0.00001 -0.00733 0.00664 -0.00070 -1.04530 D14 -3.13464 -0.00002 -0.00736 0.00632 -0.00105 -3.13570 D15 1.03744 -0.00001 -0.00717 0.00653 -0.00066 1.03678 D16 1.08107 0.00003 -0.00567 0.00543 -0.00023 1.08085 D17 -1.00897 0.00003 -0.00570 0.00511 -0.00058 -1.00955 D18 -3.12007 0.00004 -0.00552 0.00532 -0.00019 -3.12026 D19 -2.78132 -0.00017 -0.01712 -0.00359 -0.02070 -2.80202 D20 1.37184 -0.00016 -0.01438 -0.00737 -0.02174 1.35010 D21 -0.75311 -0.00024 -0.01572 -0.00665 -0.02239 -0.77550 D22 -2.63386 0.00033 0.02339 0.02042 0.04377 -2.59009 D23 0.55237 -0.00009 0.01081 0.02022 0.03105 0.58341 D24 1.53379 0.00039 0.02851 0.02018 0.04870 1.58248 D25 -1.56317 -0.00002 0.01593 0.01998 0.03597 -1.52719 D26 -0.49090 0.00011 0.02570 0.01464 0.04029 -0.45061 D27 2.69533 -0.00031 0.01312 0.01444 0.02756 2.72289 D28 -3.09415 -0.00038 -0.00833 -0.00568 -0.01409 -3.10823 D29 0.00481 -0.00002 0.00334 -0.00563 -0.00222 0.00260 Item Value Threshold Converged? Maximum Force 0.005993 0.000450 NO RMS Force 0.000864 0.000300 NO Maximum Displacement 0.072244 0.001800 NO RMS Displacement 0.022528 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526309 0.000000 3 C 2.516378 1.513867 0.000000 4 O 3.648162 2.378933 1.355660 0.000000 5 O 2.898230 2.427657 1.211219 2.251468 0.000000 6 C 1.529569 2.539490 3.876185 4.888667 4.349704 7 O 1.431631 2.356870 2.927549 3.833161 3.267411 8 H 1.098823 2.136872 2.648640 3.966052 2.563340 9 H 2.165598 1.098365 2.120786 2.868736 2.911188 10 H 2.163542 1.094310 2.147337 2.453748 3.253954 11 H 4.336661 3.203788 1.873093 0.975104 2.273377 12 H 2.170567 3.487672 4.677547 5.769105 4.965922 13 H 2.183830 2.829415 4.166472 5.187628 4.606916 14 H 2.170295 2.785210 4.231530 5.004411 4.931988 15 H 1.960294 3.185620 3.651460 4.654320 3.723327 6 7 8 9 10 6 C 0.000000 7 O 2.441494 0.000000 8 H 2.165566 2.080686 0.000000 9 H 2.721925 3.320085 2.541357 0.000000 10 H 2.850523 2.554330 3.048891 1.766777 0.000000 11 H 5.681717 4.437142 4.474850 3.661470 3.400463 12 H 1.096426 2.710702 2.519455 3.749667 3.824686 13 H 1.096638 3.395623 2.509197 2.566225 3.277828 14 H 1.095575 2.707049 3.076907 3.021786 2.658681 15 H 2.739649 0.968790 2.232992 4.062850 3.500717 11 12 13 14 15 11 H 0.000000 12 H 6.500384 0.000000 13 H 5.974300 1.771904 0.000000 14 H 5.885662 1.772644 1.781382 0.000000 15 H 5.159286 2.621036 3.703456 3.167544 0.000000 Framework group C1[X(C4H8O3)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.163153 0.142752 0.215023 2 6 0 0.027367 -0.785428 -0.010289 3 6 0 1.344537 -0.060615 0.167201 4 8 0 2.312731 -0.568554 -0.634307 5 8 0 1.552442 0.843427 0.946003 6 6 0 -2.490192 -0.615419 0.276077 7 8 0 -1.147096 1.062871 -0.881649 8 1 0 -0.996951 0.681378 1.158246 9 1 0 0.004941 -1.611392 0.713372 10 1 0 -0.021074 -1.226238 -1.010716 11 1 0 3.120679 -0.063261 -0.427602 12 1 0 -3.324866 0.084312 0.401955 13 1 0 -2.512227 -1.318212 1.117629 14 1 0 -2.654936 -1.173611 -0.652129 15 1 0 -1.671540 1.837326 -0.629200 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1482747 1.5067569 1.4309799 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 316.6510416600 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) 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) 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) = -382.918401211 A.U. after 12 cycles Convg = 0.3546D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001052172 RMS 0.000208548 Step number 10 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.49D+00 RLast= 1.19D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00117 0.00239 0.00473 0.01100 0.03921 Eigenvalues --- 0.04056 0.04328 0.04648 0.05200 0.05414 Eigenvalues --- 0.05540 0.05564 0.07559 0.09461 0.13104 Eigenvalues --- 0.15850 0.15995 0.16008 0.16321 0.16794 Eigenvalues --- 0.17356 0.20055 0.22426 0.23045 0.27652 Eigenvalues --- 0.28392 0.32290 0.34358 0.34418 0.34610 Eigenvalues --- 0.34645 0.34665 0.34922 0.38897 0.41656 Eigenvalues --- 0.50710 0.52182 0.70871 1.018961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.05353 0.44046 -0.81388 0.07112 0.28725 DIIS coeff's: 0.13696 -0.17832 0.05717 -0.05046 -0.00383 Cosine: 0.896 > 0.000 Length: 1.097 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.01992902 RMS(Int)= 0.00024604 Iteration 2 RMS(Cart)= 0.00031665 RMS(Int)= 0.00001185 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001185 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88431 0.00028 -0.00004 0.00080 0.00075 2.88506 R2 2.89047 -0.00011 -0.00011 -0.00013 -0.00024 2.89023 R3 2.70539 -0.00015 -0.00045 0.00002 -0.00043 2.70496 R4 2.07647 -0.00001 0.00011 -0.00024 -0.00013 2.07634 R5 2.86079 0.00086 0.00096 0.00141 0.00237 2.86317 R6 2.07561 -0.00015 0.00044 -0.00099 -0.00054 2.07507 R7 2.06795 0.00000 -0.00028 0.00003 -0.00025 2.06770 R8 2.56183 -0.00018 -0.00348 -0.00065 -0.00413 2.55769 R9 2.28887 -0.00000 0.00054 0.00017 0.00071 2.28959 R10 1.84268 0.00105 0.00179 0.00030 0.00209 1.84477 R11 2.07194 0.00001 0.00005 0.00002 0.00006 2.07201 R12 2.07234 -0.00003 -0.00005 -0.00001 -0.00006 2.07229 R13 2.07034 0.00004 0.00008 0.00001 0.00009 2.07042 R14 1.83075 0.00010 -0.00037 0.00041 0.00004 1.83078 A1 1.96187 0.00012 -0.00030 0.00087 0.00057 1.96244 A2 1.84317 -0.00018 -0.00023 -0.00166 -0.00188 1.84128 A3 1.88265 -0.00002 -0.00010 -0.00098 -0.00106 1.88160 A4 1.93787 0.00000 -0.00029 0.00075 0.00041 1.93828 A5 1.91765 -0.00001 0.00015 0.00103 0.00116 1.91881 A6 1.91858 0.00009 0.00085 -0.00017 0.00066 1.91924 A7 1.95001 0.00031 -0.00327 0.00008 -0.00317 1.94684 A8 1.92210 0.00000 -0.00200 0.00024 -0.00176 1.92033 A9 1.92345 -0.00016 0.00197 -0.00151 0.00048 1.92393 A10 1.87608 -0.00018 0.00014 -0.00007 0.00007 1.87615 A11 1.91618 -0.00004 0.00202 0.00017 0.00220 1.91839 A12 1.87392 0.00006 0.00123 0.00118 0.00239 1.87631 A13 1.95270 -0.00015 0.00391 -0.00146 0.00245 1.95515 A14 2.19209 0.00031 -0.00370 0.00110 -0.00260 2.18949 A15 2.13794 -0.00016 -0.00021 0.00035 0.00014 2.13808 A16 1.84655 0.00046 -0.00084 0.00215 0.00131 1.84786 A17 1.92700 0.00003 0.00024 0.00009 0.00033 1.92733 A18 1.94521 -0.00007 -0.00037 -0.00009 -0.00047 1.94474 A19 1.92750 0.00014 -0.00023 0.00074 0.00052 1.92802 A20 1.88136 -0.00001 0.00015 -0.00048 -0.00033 1.88103 A21 1.88384 -0.00007 0.00001 -0.00014 -0.00013 1.88370 A22 1.89718 -0.00003 0.00023 -0.00017 0.00006 1.89724 A23 1.88399 -0.00017 0.00096 -0.00161 -0.00065 1.88334 D1 -2.97129 0.00002 -0.00749 -0.00236 -0.00984 -2.98112 D2 -0.88766 -0.00000 -0.01071 -0.00224 -0.01295 -0.90061 D3 1.17658 -0.00002 -0.00925 -0.00157 -0.01080 1.16577 D4 1.19635 0.00006 -0.00674 -0.00270 -0.00944 1.18690 D5 -3.00321 0.00004 -0.00995 -0.00258 -0.01255 -3.01577 D6 -0.93898 0.00002 -0.00849 -0.00191 -0.01041 -0.94939 D7 -0.85451 0.00006 -0.00756 -0.00118 -0.00874 -0.86326 D8 1.22911 0.00004 -0.01078 -0.00106 -0.01185 1.21726 D9 -2.98984 0.00002 -0.00932 -0.00040 -0.00971 -2.99955 D10 -3.10571 0.00004 -0.00640 0.00632 -0.00007 -3.10578 D11 1.08708 0.00008 -0.00650 0.00692 0.00042 1.08750 D12 -1.02362 0.00007 -0.00638 0.00668 0.00030 -1.02332 D13 -1.04530 -0.00011 -0.00709 0.00530 -0.00181 -1.04711 D14 -3.13570 -0.00007 -0.00720 0.00589 -0.00131 -3.13701 D15 1.03678 -0.00008 -0.00707 0.00566 -0.00143 1.03536 D16 1.08085 -0.00000 -0.00620 0.00628 0.00009 1.08094 D17 -1.00955 0.00004 -0.00630 0.00687 0.00058 -1.00897 D18 -3.12026 0.00003 -0.00618 0.00664 0.00047 -3.11979 D19 -2.80202 -0.00011 0.00408 -0.01056 -0.00647 -2.80850 D20 1.35010 -0.00014 0.00478 -0.01100 -0.00621 1.34389 D21 -0.77550 -0.00019 0.00430 -0.01268 -0.00840 -0.78390 D22 -2.59009 0.00006 0.03546 0.00971 0.04516 -2.54493 D23 0.58341 0.00019 0.03551 0.01006 0.04559 0.62900 D24 1.58248 -0.00001 0.03980 0.00942 0.04921 1.63169 D25 -1.52719 0.00011 0.03985 0.00977 0.04963 -1.47757 D26 -0.45061 0.00004 0.03721 0.00797 0.04515 -0.40546 D27 2.72289 0.00017 0.03726 0.00832 0.04558 2.76847 D28 -3.10823 -0.00002 0.00047 -0.00291 -0.00248 -3.11071 D29 0.00260 -0.00014 0.00026 -0.00323 -0.00294 -0.00035 Item Value Threshold Converged? Maximum Force 0.001052 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.067651 0.001800 NO RMS Displacement 0.019923 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526708 0.000000 3 C 2.515034 1.515122 0.000000 4 O 3.634828 2.380194 1.353473 0.000000 5 O 2.905848 2.427528 1.211597 2.249930 0.000000 6 C 1.529444 2.540197 3.876854 4.881954 4.354647 7 O 1.431403 2.355335 2.917483 3.792373 3.281315 8 H 1.098753 2.136379 2.648813 3.959071 2.568776 9 H 2.164452 1.098078 2.121720 2.892478 2.893176 10 H 2.164140 1.094179 2.149939 2.449082 3.261038 11 H 4.326273 3.206401 1.872883 0.976208 2.273048 12 H 2.170724 3.488477 4.677158 5.756428 4.973624 13 H 2.183363 2.829937 4.170735 5.195741 4.606838 14 H 2.170592 2.786299 4.231001 4.993544 4.937655 15 H 1.959670 3.185194 3.645184 4.616138 3.743276 6 7 8 9 10 6 C 0.000000 7 O 2.441549 0.000000 8 H 2.166251 2.080903 0.000000 9 H 2.726524 3.318567 2.534471 0.000000 10 H 2.846634 2.557507 3.049174 1.767988 0.000000 11 H 5.677241 4.400212 4.470019 3.680859 3.399668 12 H 1.096460 2.711976 2.520635 3.752729 3.822375 13 H 1.096607 3.395337 2.509441 2.570379 3.271533 14 H 1.095622 2.707076 3.077652 3.030740 2.654353 15 H 2.736402 0.968808 2.235321 4.060931 3.503234 11 12 13 14 15 11 H 0.000000 12 H 6.489963 0.000000 13 H 5.983908 1.771696 0.000000 14 H 5.877193 1.772625 1.781432 0.000000 15 H 5.124143 2.618120 3.700949 3.163131 0.000000 Framework group C1[X(C4H8O3)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.161990 0.144512 0.216614 2 6 0 0.023042 -0.791677 -0.007186 3 6 0 1.343440 -0.070247 0.170815 4 8 0 2.296439 -0.542057 -0.666487 5 8 0 1.563005 0.803873 0.980550 6 6 0 -2.495499 -0.602909 0.264693 7 8 0 -1.130068 1.069645 -0.875185 8 1 0 -0.996042 0.676126 1.163771 9 1 0 -0.004615 -1.613822 0.720199 10 1 0 -0.027988 -1.234488 -1.006457 11 1 0 3.107381 -0.040208 -0.457913 12 1 0 -3.325384 0.102673 0.389872 13 1 0 -2.528284 -1.310258 1.102028 14 1 0 -2.659419 -1.154384 -0.667720 15 1 0 -1.654616 1.844599 -0.624416 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1392275 1.5048697 1.4408409 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 316.7627610630 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) 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) 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) = -382.918420889 A.U. after 12 cycles Convg = 0.4656D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001053410 RMS 0.000171263 Step number 11 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.26D+00 RLast= 1.20D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00108 0.00237 0.00457 0.00803 0.03898 Eigenvalues --- 0.04065 0.04341 0.04672 0.05230 0.05415 Eigenvalues --- 0.05543 0.05577 0.07661 0.09501 0.13056 Eigenvalues --- 0.15850 0.16000 0.16007 0.16332 0.16897 Eigenvalues --- 0.17392 0.20147 0.22478 0.24555 0.27677 Eigenvalues --- 0.28523 0.32394 0.34339 0.34422 0.34604 Eigenvalues --- 0.34645 0.34673 0.34921 0.38414 0.41964 Eigenvalues --- 0.51343 0.59276 0.70915 1.018911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.46990 -0.44844 -0.15724 0.27208 -0.13162 DIIS coeff's: -0.00149 0.00179 -0.01543 0.04289 -0.02886 DIIS coeff's: -0.00358 Cosine: 0.986 > 0.000 Length: 1.186 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.00950594 RMS(Int)= 0.00007484 Iteration 2 RMS(Cart)= 0.00009406 RMS(Int)= 0.00000406 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000406 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88506 0.00035 0.00091 0.00014 0.00105 2.88611 R2 2.89023 -0.00016 -0.00027 -0.00039 -0.00066 2.88957 R3 2.70496 0.00015 0.00004 0.00017 0.00020 2.70516 R4 2.07634 0.00007 -0.00005 0.00027 0.00021 2.07656 R5 2.86317 0.00024 0.00145 -0.00014 0.00132 2.86448 R6 2.07507 -0.00004 -0.00036 0.00004 -0.00031 2.07475 R7 2.06770 -0.00003 -0.00005 -0.00016 -0.00020 2.06749 R8 2.55769 0.00105 -0.00067 0.00019 -0.00048 2.55721 R9 2.28959 -0.00016 0.00033 -0.00031 0.00002 2.28960 R10 1.84477 0.00006 0.00128 -0.00036 0.00092 1.84569 R11 2.07201 0.00001 0.00005 0.00004 0.00010 2.07211 R12 2.07229 -0.00001 0.00001 -0.00004 -0.00003 2.07225 R13 2.07042 -0.00001 0.00002 -0.00002 -0.00000 2.07042 R14 1.83078 0.00015 0.00008 0.00022 0.00030 1.83108 A1 1.96244 -0.00006 0.00020 -0.00031 -0.00011 1.96232 A2 1.84128 0.00010 -0.00007 -0.00017 -0.00023 1.84105 A3 1.88160 0.00002 -0.00047 0.00024 -0.00023 1.88137 A4 1.93828 -0.00005 0.00001 0.00046 0.00045 1.93873 A5 1.91881 -0.00002 0.00005 -0.00020 -0.00015 1.91866 A6 1.91924 0.00001 0.00028 -0.00001 0.00026 1.91950 A7 1.94684 0.00035 -0.00043 -0.00021 -0.00065 1.94619 A8 1.92033 -0.00001 -0.00039 0.00019 -0.00021 1.92013 A9 1.92393 -0.00015 -0.00024 -0.00017 -0.00041 1.92352 A10 1.87615 -0.00020 -0.00042 -0.00050 -0.00092 1.87522 A11 1.91839 -0.00008 0.00068 -0.00021 0.00047 1.91886 A12 1.87631 0.00008 0.00085 0.00095 0.00180 1.87811 A13 1.95515 -0.00028 0.00011 -0.00039 -0.00028 1.95487 A14 2.18949 0.00021 -0.00047 -0.00004 -0.00051 2.18898 A15 2.13808 0.00006 0.00038 0.00042 0.00079 2.13887 A16 1.84786 0.00025 0.00100 -0.00007 0.00092 1.84878 A17 1.92733 0.00000 0.00022 -0.00018 0.00004 1.92737 A18 1.94474 -0.00001 -0.00016 -0.00001 -0.00016 1.94458 A19 1.92802 0.00004 0.00016 0.00034 0.00049 1.92851 A20 1.88103 -0.00001 -0.00018 -0.00022 -0.00040 1.88063 A21 1.88370 -0.00001 -0.00004 0.00002 -0.00002 1.88368 A22 1.89724 -0.00001 -0.00000 0.00003 0.00003 1.89727 A23 1.88334 0.00000 -0.00017 0.00002 -0.00015 1.88319 D1 -2.98112 0.00006 0.00258 -0.00216 0.00043 -2.98069 D2 -0.90061 0.00002 0.00152 -0.00280 -0.00127 -0.90188 D3 1.16577 0.00003 0.00218 -0.00162 0.00056 1.16633 D4 1.18690 0.00008 0.00252 -0.00242 0.00009 1.18700 D5 -3.01577 0.00004 0.00146 -0.00306 -0.00161 -3.01738 D6 -0.94939 0.00005 0.00212 -0.00189 0.00023 -0.94916 D7 -0.86326 0.00001 0.00245 -0.00244 0.00002 -0.86324 D8 1.21726 -0.00003 0.00139 -0.00308 -0.00169 1.21557 D9 -2.99955 -0.00002 0.00205 -0.00190 0.00015 -2.99940 D10 -3.10578 -0.00004 0.00034 -0.00056 -0.00022 -3.10601 D11 1.08750 -0.00002 0.00053 -0.00017 0.00036 1.08786 D12 -1.02332 -0.00003 0.00053 -0.00043 0.00009 -1.02323 D13 -1.04711 0.00002 0.00039 -0.00068 -0.00029 -1.04739 D14 -3.13701 0.00004 0.00058 -0.00028 0.00029 -3.13672 D15 1.03536 0.00003 0.00058 -0.00055 0.00003 1.03538 D16 1.08094 -0.00001 0.00076 -0.00052 0.00024 1.08118 D17 -1.00897 0.00001 0.00095 -0.00013 0.00082 -1.00815 D18 -3.11979 -0.00000 0.00095 -0.00040 0.00056 -3.11923 D19 -2.80850 -0.00020 -0.00431 -0.01422 -0.01853 -2.82703 D20 1.34389 -0.00017 -0.00452 -0.01400 -0.01851 1.32538 D21 -0.78390 -0.00012 -0.00475 -0.01404 -0.01879 -0.80270 D22 -2.54493 0.00005 0.01563 0.00569 0.02132 -2.52361 D23 0.62900 0.00009 0.01561 0.00604 0.02165 0.65065 D24 1.63169 -0.00002 0.01666 0.00590 0.02256 1.65425 D25 -1.47757 0.00002 0.01664 0.00625 0.02289 -1.45468 D26 -0.40546 0.00004 0.01550 0.00518 0.02068 -0.38478 D27 2.76847 0.00008 0.01548 0.00553 0.02101 2.78948 D28 -3.11071 -0.00003 -0.00154 -0.00087 -0.00242 -3.11312 D29 -0.00035 -0.00007 -0.00155 -0.00122 -0.00276 -0.00311 Item Value Threshold Converged? Maximum Force 0.001053 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.043128 0.001800 NO RMS Displacement 0.009513 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527264 0.000000 3 C 2.515516 1.515819 0.000000 4 O 3.629058 2.380355 1.353219 0.000000 5 O 2.911753 2.427855 1.211606 2.250196 0.000000 6 C 1.529095 2.540275 3.877093 4.878591 4.357236 7 O 1.431510 2.355661 2.917574 3.776774 3.295198 8 H 1.098866 2.136779 2.648818 3.955584 2.572407 9 H 2.164666 1.097913 2.121514 2.902071 2.884463 10 H 2.164251 1.094071 2.150811 2.445565 3.263922 11 H 4.322585 3.207598 1.873640 0.976695 2.274579 12 H 2.170488 3.488742 4.677402 5.750706 4.978487 13 H 2.182926 2.829884 4.170779 5.197894 4.604082 14 H 2.170642 2.786610 4.231856 4.989352 4.941755 15 H 1.959777 3.188193 3.654214 4.608346 3.770869 6 7 8 9 10 6 C 0.000000 7 O 2.441720 0.000000 8 H 2.165918 2.081270 0.000000 9 H 2.726976 3.318731 2.533901 0.000000 10 H 2.846646 2.557293 3.049251 1.768934 0.000000 11 H 5.675362 4.387662 4.468209 3.689143 3.397865 12 H 1.096511 2.712384 2.520401 3.753097 3.822480 13 H 1.096590 3.395365 2.508603 2.570749 3.271756 14 H 1.095621 2.707739 3.077660 3.031688 2.654726 15 H 2.727970 0.968968 2.241345 4.062690 3.502426 11 12 13 14 15 11 H 0.000000 12 H 6.485941 0.000000 13 H 5.986765 1.771464 0.000000 14 H 5.874574 1.772652 1.781437 0.000000 15 H 5.121230 2.607408 3.694545 3.152312 0.000000 Framework group C1[X(C4H8O3)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.161517 0.144554 0.217572 2 6 0 0.022022 -0.793024 -0.012031 3 6 0 1.344020 -0.074680 0.172387 4 8 0 2.289227 -0.524006 -0.685453 5 8 0 1.569829 0.778328 1.002674 6 6 0 -2.496289 -0.600245 0.259889 7 8 0 -1.126469 1.077166 -0.867889 8 1 0 -0.994885 0.669011 1.168721 9 1 0 -0.007267 -1.619084 0.710589 10 1 0 -0.029515 -1.228250 -1.014485 11 1 0 3.102035 -0.025549 -0.473752 12 1 0 -3.324833 0.106165 0.389641 13 1 0 -2.530955 -1.312856 1.092652 14 1 0 -2.661280 -1.145314 -0.676094 15 1 0 -1.663410 1.844342 -0.618818 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1298605 1.5019778 1.4448527 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 316.7268493549 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) 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) 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) = -382.918433608 A.U. after 11 cycles Convg = 0.5499D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001126247 RMS 0.000159888 Step number 12 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.96D+00 RLast= 6.24D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00108 0.00235 0.00331 0.00541 0.03978 Eigenvalues --- 0.04062 0.04358 0.04748 0.05237 0.05419 Eigenvalues --- 0.05540 0.05620 0.07659 0.09442 0.13147 Eigenvalues --- 0.15851 0.15997 0.16030 0.16339 0.16921 Eigenvalues --- 0.17423 0.20151 0.21934 0.22556 0.27761 Eigenvalues --- 0.28975 0.32305 0.34304 0.34445 0.34607 Eigenvalues --- 0.34647 0.34676 0.34922 0.39237 0.41973 Eigenvalues --- 0.51535 0.55356 0.78159 1.019861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 3.23787 -2.75757 0.23322 0.47718 -0.36365 DIIS coeff's: -0.08692 0.21734 0.05184 -0.01281 0.00067 DIIS coeff's: 0.00188 0.00094 Cosine: 0.841 > 0.000 Length: 1.510 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.01234418 RMS(Int)= 0.00028427 Iteration 2 RMS(Cart)= 0.00027098 RMS(Int)= 0.00001130 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001130 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88611 0.00011 0.00081 0.00006 0.00087 2.88698 R2 2.88957 -0.00001 -0.00100 0.00068 -0.00032 2.88925 R3 2.70516 -0.00001 0.00028 -0.00083 -0.00055 2.70461 R4 2.07656 0.00005 0.00076 -0.00014 0.00063 2.07718 R5 2.86448 -0.00006 0.00144 -0.00020 0.00124 2.86572 R6 2.07475 -0.00000 0.00002 -0.00045 -0.00042 2.07433 R7 2.06749 -0.00003 -0.00010 -0.00010 -0.00020 2.06729 R8 2.55721 0.00113 0.00081 0.00072 0.00152 2.55874 R9 2.28960 -0.00020 -0.00033 -0.00015 -0.00048 2.28912 R10 1.84569 -0.00037 0.00056 -0.00012 0.00044 1.84613 R11 2.07211 0.00002 0.00021 0.00017 0.00038 2.07249 R12 2.07225 -0.00001 -0.00008 -0.00001 -0.00008 2.07217 R13 2.07042 -0.00001 0.00005 -0.00006 -0.00001 2.07041 R14 1.83108 0.00007 0.00049 0.00003 0.00052 1.83160 A1 1.96232 -0.00003 -0.00103 0.00066 -0.00036 1.96196 A2 1.84105 0.00005 -0.00052 -0.00002 -0.00054 1.84051 A3 1.88137 0.00002 0.00093 -0.00056 0.00037 1.88175 A4 1.93873 -0.00001 0.00052 0.00064 0.00117 1.93990 A5 1.91866 -0.00002 -0.00051 -0.00017 -0.00067 1.91798 A6 1.91950 -0.00000 0.00065 -0.00061 0.00004 1.91954 A7 1.94619 0.00026 0.00181 -0.00007 0.00177 1.94796 A8 1.92013 -0.00009 0.00078 -0.00195 -0.00114 1.91899 A9 1.92352 -0.00007 -0.00134 0.00014 -0.00120 1.92232 A10 1.87522 -0.00009 -0.00231 0.00129 -0.00097 1.87426 A11 1.91886 -0.00007 -0.00034 0.00004 -0.00030 1.91855 A12 1.87811 0.00006 0.00128 0.00059 0.00185 1.87996 A13 1.95487 -0.00008 -0.00201 0.00109 -0.00090 1.95396 A14 2.18898 0.00013 0.00106 -0.00064 0.00044 2.18941 A15 2.13887 -0.00005 0.00091 -0.00044 0.00049 2.13936 A16 1.84878 0.00011 0.00147 -0.00025 0.00122 1.85001 A17 1.92737 0.00002 -0.00027 0.00091 0.00065 1.92802 A18 1.94458 0.00000 -0.00011 -0.00014 -0.00025 1.94433 A19 1.92851 -0.00000 0.00116 -0.00062 0.00054 1.92905 A20 1.88063 -0.00002 -0.00082 -0.00025 -0.00106 1.87957 A21 1.88368 -0.00000 0.00000 0.00009 0.00009 1.88378 A22 1.89727 0.00000 -0.00001 0.00001 -0.00001 1.89726 A23 1.88319 -0.00004 0.00012 -0.00136 -0.00124 1.88195 D1 -2.98069 0.00003 0.00659 -0.00007 0.00654 -2.97415 D2 -0.90188 0.00003 0.00550 0.00023 0.00571 -0.89617 D3 1.16633 0.00000 0.00671 -0.00016 0.00655 1.17289 D4 1.18700 0.00003 0.00688 -0.00122 0.00567 1.19267 D5 -3.01738 0.00003 0.00579 -0.00092 0.00485 -3.01253 D6 -0.94916 0.00000 0.00700 -0.00132 0.00568 -0.94348 D7 -0.86324 0.00000 0.00594 -0.00024 0.00572 -0.85752 D8 1.21557 -0.00000 0.00485 0.00006 0.00490 1.22047 D9 -2.99940 -0.00003 0.00606 -0.00033 0.00573 -2.99367 D10 -3.10601 -0.00002 -0.00002 0.00040 0.00038 -3.10562 D11 1.08786 -0.00001 0.00125 0.00020 0.00145 1.08930 D12 -1.02323 -0.00001 0.00055 0.00070 0.00126 -1.02197 D13 -1.04739 0.00001 -0.00100 0.00124 0.00024 -1.04715 D14 -3.13672 0.00002 0.00027 0.00103 0.00131 -3.13541 D15 1.03538 0.00002 -0.00042 0.00154 0.00111 1.03650 D16 1.08118 -0.00001 -0.00017 0.00079 0.00061 1.08179 D17 -1.00815 -0.00000 0.00110 0.00058 0.00168 -1.00647 D18 -3.11923 -0.00000 0.00040 0.00108 0.00148 -3.11775 D19 -2.82703 -0.00017 -0.04188 -0.01192 -0.05380 -2.88083 D20 1.32538 -0.00015 -0.04060 -0.01308 -0.05368 1.27170 D21 -0.80270 -0.00012 -0.04076 -0.01288 -0.05364 -0.85634 D22 -2.52361 -0.00000 0.00533 0.00386 0.00918 -2.51443 D23 0.65065 0.00000 0.00467 0.00356 0.00823 0.65888 D24 1.65425 0.00001 0.00467 0.00547 0.01014 1.66439 D25 -1.45468 0.00001 0.00401 0.00516 0.00919 -1.44549 D26 -0.38478 0.00003 0.00464 0.00402 0.00865 -0.37613 D27 2.78948 0.00003 0.00398 0.00372 0.00770 2.79718 D28 -3.11312 -0.00000 -0.00390 -0.00013 -0.00406 -3.11718 D29 -0.00311 -0.00000 -0.00330 0.00015 -0.00314 -0.00625 Item Value Threshold Converged? Maximum Force 0.001126 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.072330 0.001800 NO RMS Displacement 0.012343 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527724 0.000000 3 C 2.517954 1.516474 0.000000 4 O 3.628635 2.380841 1.354025 0.000000 5 O 2.917521 2.428502 1.211350 2.250997 0.000000 6 C 1.528928 2.540208 3.878115 4.878667 4.359385 7 O 1.431219 2.355321 2.922948 3.774409 3.309187 8 H 1.099197 2.137701 2.649680 3.955223 2.575750 9 H 2.164075 1.097689 2.121195 2.906228 2.880944 10 H 2.163705 1.093964 2.151087 2.443504 3.264906 11 H 4.323779 3.209064 1.875336 0.976928 2.276954 12 H 2.170959 3.489304 4.679807 5.750941 4.983670 13 H 2.182568 2.830069 4.169298 5.198668 4.600099 14 H 2.170880 2.786273 4.234090 4.989967 4.945615 15 H 1.958883 3.194282 3.684264 4.627905 3.821489 6 7 8 9 10 6 C 0.000000 7 O 2.442319 0.000000 8 H 2.165528 2.081298 0.000000 9 H 2.723364 3.317459 2.535703 0.000000 10 H 2.848585 2.553279 3.049091 1.769863 0.000000 11 H 5.676546 4.387811 4.469321 3.693977 3.396434 12 H 1.096713 2.713814 2.520724 3.750608 3.823840 13 H 1.096546 3.395529 2.507191 2.567650 3.276017 14 H 1.095616 2.709582 3.077735 3.025939 2.657042 15 H 2.702914 0.969244 2.257100 4.065303 3.495601 11 12 13 14 15 11 H 0.000000 12 H 6.487658 0.000000 13 H 5.987853 1.770905 0.000000 14 H 5.876348 1.772870 1.781393 0.000000 15 H 5.150305 2.576610 3.675244 3.120192 0.000000 Framework group C1[X(C4H8O3)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.161606 0.144310 0.218447 2 6 0 0.022596 -0.790698 -0.021063 3 6 0 1.346231 -0.076595 0.173202 4 8 0 2.287912 -0.510102 -0.697829 5 8 0 1.575628 0.759960 1.018732 6 6 0 -2.495095 -0.602532 0.259086 7 8 0 -1.129154 1.084749 -0.859936 8 1 0 -0.993602 0.661965 1.173456 9 1 0 -0.008158 -1.624353 0.692375 10 1 0 -0.028763 -1.213037 -1.028907 11 1 0 3.101949 -0.014577 -0.482920 12 1 0 -3.324893 0.101424 0.395685 13 1 0 -2.526844 -1.319912 1.087802 14 1 0 -2.661795 -1.142428 -0.679582 15 1 0 -1.705738 1.827155 -0.623680 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1247794 1.4974452 1.4452533 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 316.6014115859 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) 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) 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) = -382.918451072 A.U. after 11 cycles Convg = 0.5465D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000626825 RMS 0.000121126 Step number 13 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.84D+00 RLast= 9.74D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00110 0.00218 0.00245 0.00501 0.04048 Eigenvalues --- 0.04117 0.04364 0.04743 0.05242 0.05420 Eigenvalues --- 0.05534 0.05649 0.07641 0.09477 0.13216 Eigenvalues --- 0.15857 0.16013 0.16045 0.16359 0.17123 Eigenvalues --- 0.17428 0.20325 0.20908 0.22660 0.27776 Eigenvalues --- 0.29232 0.32246 0.34331 0.34481 0.34618 Eigenvalues --- 0.34643 0.34679 0.34920 0.41516 0.42784 Eigenvalues --- 0.49885 0.51602 0.79854 1.021151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.47976 -0.32767 -0.61834 0.40596 0.34522 DIIS coeff's: -0.37224 0.02352 0.03341 0.06556 -0.02904 DIIS coeff's: -0.01043 0.00242 0.00187 Cosine: 0.827 > 0.000 Length: 1.575 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00601293 RMS(Int)= 0.00004426 Iteration 2 RMS(Cart)= 0.00004406 RMS(Int)= 0.00000795 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000795 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88698 -0.00018 -0.00075 0.00021 -0.00054 2.88644 R2 2.88925 0.00007 0.00011 0.00013 0.00024 2.88950 R3 2.70461 -0.00007 -0.00012 -0.00025 -0.00037 2.70424 R4 2.07718 -0.00001 0.00047 -0.00033 0.00014 2.07732 R5 2.86572 -0.00039 -0.00079 -0.00036 -0.00115 2.86457 R6 2.07433 0.00009 0.00052 -0.00020 0.00031 2.07464 R7 2.06729 -0.00001 -0.00025 0.00004 -0.00020 2.06709 R8 2.55874 0.00052 0.00142 0.00006 0.00148 2.56022 R9 2.28912 -0.00006 -0.00042 0.00021 -0.00021 2.28891 R10 1.84613 -0.00063 -0.00104 0.00001 -0.00103 1.84510 R11 2.07249 -0.00001 0.00015 -0.00009 0.00006 2.07255 R12 2.07217 -0.00001 -0.00004 -0.00002 -0.00006 2.07211 R13 2.07041 0.00001 -0.00000 0.00003 0.00003 2.07044 R14 1.83160 -0.00001 0.00002 0.00008 0.00010 1.83170 A1 1.96196 -0.00002 -0.00053 0.00027 -0.00027 1.96169 A2 1.84051 -0.00002 -0.00029 0.00008 -0.00020 1.84031 A3 1.88175 -0.00000 0.00054 -0.00084 -0.00030 1.88145 A4 1.93990 0.00003 0.00037 0.00020 0.00058 1.94047 A5 1.91798 0.00001 -0.00016 0.00016 -0.00000 1.91798 A6 1.91954 -0.00000 0.00009 0.00008 0.00017 1.91971 A7 1.94796 -0.00010 0.00026 -0.00057 -0.00031 1.94765 A8 1.91899 -0.00001 -0.00185 0.00030 -0.00156 1.91743 A9 1.92232 0.00008 0.00076 0.00028 0.00106 1.92337 A10 1.87426 0.00005 -0.00038 -0.00011 -0.00054 1.87372 A11 1.91855 0.00003 0.00060 0.00059 0.00120 1.91975 A12 1.87996 -0.00005 0.00062 -0.00049 0.00011 1.88007 A13 1.95396 0.00001 0.00028 -0.00001 0.00028 1.95424 A14 2.18941 0.00006 -0.00006 0.00012 0.00007 2.18948 A15 2.13936 -0.00007 -0.00028 -0.00012 -0.00040 2.13896 A16 1.85001 -0.00015 -0.00100 0.00009 -0.00090 1.84910 A17 1.92802 -0.00002 0.00003 0.00000 0.00003 1.92805 A18 1.94433 0.00001 0.00013 -0.00021 -0.00007 1.94426 A19 1.92905 -0.00000 -0.00002 0.00007 0.00005 1.92910 A20 1.87957 0.00000 -0.00027 -0.00007 -0.00034 1.87923 A21 1.88378 0.00002 0.00013 0.00010 0.00023 1.88401 A22 1.89726 0.00000 -0.00000 0.00011 0.00011 1.89737 A23 1.88195 0.00007 0.00017 0.00015 0.00032 1.88227 D1 -2.97415 0.00001 -0.00441 0.00087 -0.00356 -2.97771 D2 -0.89617 -0.00000 -0.00602 0.00056 -0.00545 -0.90161 D3 1.17289 -0.00002 -0.00593 0.00031 -0.00562 1.16726 D4 1.19267 -0.00001 -0.00438 0.00041 -0.00398 1.18869 D5 -3.01253 -0.00002 -0.00598 0.00010 -0.00587 -3.01840 D6 -0.94348 -0.00004 -0.00589 -0.00015 -0.00604 -0.94952 D7 -0.85752 0.00001 -0.00459 0.00067 -0.00393 -0.86145 D8 1.22047 0.00000 -0.00619 0.00036 -0.00582 1.21465 D9 -2.99367 -0.00002 -0.00610 0.00011 -0.00599 -2.99966 D10 -3.10562 -0.00000 -0.00035 -0.00047 -0.00082 -3.10645 D11 1.08930 0.00001 -0.00012 -0.00025 -0.00037 1.08894 D12 -1.02197 0.00000 -0.00019 -0.00030 -0.00049 -1.02246 D13 -1.04715 -0.00002 -0.00081 -0.00005 -0.00087 -1.04802 D14 -3.13541 -0.00001 -0.00058 0.00017 -0.00041 -3.13582 D15 1.03650 -0.00001 -0.00065 0.00012 -0.00053 1.03597 D16 1.08179 0.00001 -0.00057 0.00030 -0.00027 1.08152 D17 -1.00647 0.00002 -0.00034 0.00052 0.00019 -1.00628 D18 -3.11775 0.00001 -0.00041 0.00048 0.00007 -3.11768 D19 -2.88083 -0.00005 -0.01765 -0.00169 -0.01934 -2.90017 D20 1.27170 -0.00003 -0.01703 -0.00218 -0.01921 1.25248 D21 -0.85634 -0.00006 -0.01713 -0.00258 -0.01971 -0.87605 D22 -2.51443 -0.00005 0.01103 0.00029 0.01132 -2.50311 D23 0.65888 0.00001 0.01250 0.00047 0.01297 0.67184 D24 1.66439 -0.00002 0.01343 0.00033 0.01377 1.67816 D25 -1.44549 0.00004 0.01490 0.00051 0.01542 -1.43007 D26 -0.37613 -0.00000 0.01264 0.00067 0.01330 -0.36283 D27 2.79718 0.00006 0.01411 0.00085 0.01495 2.81212 D28 -3.11718 0.00011 0.00159 0.00146 0.00305 -3.11413 D29 -0.00625 0.00005 0.00018 0.00129 0.00147 -0.00478 Item Value Threshold Converged? Maximum Force 0.000627 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.019609 0.001800 NO RMS Displacement 0.006016 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527436 0.000000 3 C 2.516945 1.515863 0.000000 4 O 3.625298 2.381175 1.354808 0.000000 5 O 2.920251 2.427890 1.211236 2.251353 0.000000 6 C 1.529057 2.539851 3.877451 4.876189 4.361598 7 O 1.431020 2.354752 2.919247 3.763932 3.312476 8 H 1.099270 2.137279 2.650101 3.954697 2.579426 9 H 2.162807 1.097854 2.120383 2.912446 2.874528 10 H 2.164138 1.093856 2.151338 2.442272 3.266494 11 H 4.320551 3.208260 1.875008 0.976383 2.276284 12 H 2.171118 3.489028 4.679104 5.747384 4.987013 13 H 2.182607 2.829476 4.169621 5.199753 4.601183 14 H 2.171044 2.786188 4.232699 4.985687 4.947278 15 H 1.958960 3.195972 3.689964 4.625318 3.838771 6 7 8 9 10 6 C 0.000000 7 O 2.442749 0.000000 8 H 2.165694 2.081301 0.000000 9 H 2.723787 3.316731 2.531731 0.000000 10 H 2.846342 2.556306 3.049518 1.769983 0.000000 11 H 5.673978 4.378564 4.468608 3.696534 3.395468 12 H 1.096746 2.714826 2.520818 3.750218 3.822714 13 H 1.096515 3.395730 2.507199 2.567368 3.272026 14 H 1.095632 2.710001 3.077934 3.028772 2.654546 15 H 2.694726 0.969297 2.263717 4.065362 3.496768 11 12 13 14 15 11 H 0.000000 12 H 6.484322 0.000000 13 H 5.988181 1.770687 0.000000 14 H 5.872161 1.773059 1.781448 0.000000 15 H 5.151286 2.566918 3.669360 3.108460 0.000000 Framework group C1[X(C4H8O3)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.161183 0.144177 0.219823 2 6 0 0.021793 -0.791236 -0.022314 3 6 0 1.345432 -0.078856 0.173475 4 8 0 2.283414 -0.500773 -0.708386 5 8 0 1.579418 0.746054 1.028968 6 6 0 -2.495836 -0.601181 0.253855 7 8 0 -1.124595 1.090362 -0.853123 8 1 0 -0.994116 0.656076 1.178178 9 1 0 -0.009995 -1.625126 0.691058 10 1 0 -0.030389 -1.213127 -1.030185 11 1 0 3.098027 -0.009132 -0.489252 12 1 0 -3.324959 0.103040 0.393421 13 1 0 -2.529940 -1.323152 1.078439 14 1 0 -2.661667 -1.135466 -0.688190 15 1 0 -1.714100 1.824311 -0.622173 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1221266 1.4970452 1.4477195 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 316.6316601313 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) 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) SCF Done: E(RB+HF-LYP) = -382.918454820 A.U. after 9 cycles Convg = 0.9148D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000122754 RMS 0.000025703 Step number 14 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.14D+00 RLast= 5.03D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00105 0.00224 0.00251 0.00473 0.03730 Eigenvalues --- 0.04196 0.04369 0.04776 0.05237 0.05418 Eigenvalues --- 0.05535 0.05629 0.07633 0.09505 0.13143 Eigenvalues --- 0.15834 0.16006 0.16059 0.16329 0.16913 Eigenvalues --- 0.17372 0.20499 0.22217 0.23156 0.27729 Eigenvalues --- 0.28500 0.32272 0.34328 0.34345 0.34596 Eigenvalues --- 0.34636 0.34678 0.34937 0.37833 0.42027 Eigenvalues --- 0.48304 0.51724 0.68170 1.019351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.21250 -0.25560 -0.04256 0.11159 -0.01209 DIIS coeff's: -0.06839 0.06774 -0.01024 0.00638 -0.01932 DIIS coeff's: 0.00906 -0.00019 0.00111 Cosine: 0.833 > 0.500 Length: 1.614 GDIIS step was calculated using 13 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00173755 RMS(Int)= 0.00000260 Iteration 2 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000201 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88644 0.00004 -0.00006 0.00021 0.00015 2.88658 R2 2.88950 0.00000 0.00009 -0.00006 0.00003 2.88953 R3 2.70424 -0.00006 -0.00010 -0.00013 -0.00022 2.70401 R4 2.07732 0.00000 -0.00003 0.00006 0.00003 2.07735 R5 2.86457 -0.00012 -0.00026 -0.00015 -0.00041 2.86415 R6 2.07464 -0.00001 -0.00001 -0.00001 -0.00002 2.07463 R7 2.06709 0.00002 0.00004 0.00006 0.00009 2.06718 R8 2.56022 0.00002 0.00020 -0.00001 0.00018 2.56040 R9 2.28891 0.00004 -0.00002 0.00004 0.00002 2.28893 R10 1.84510 -0.00012 -0.00019 -0.00005 -0.00024 1.84485 R11 2.07255 -0.00000 -0.00000 0.00001 0.00000 2.07255 R12 2.07211 -0.00000 -0.00001 -0.00001 -0.00001 2.07210 R13 2.07044 -0.00000 0.00000 -0.00001 -0.00001 2.07043 R14 1.83170 -0.00001 0.00002 -0.00003 -0.00000 1.83170 A1 1.96169 0.00001 -0.00001 0.00002 0.00000 1.96170 A2 1.84031 -0.00001 0.00009 -0.00013 -0.00004 1.84026 A3 1.88145 -0.00000 -0.00006 0.00008 0.00002 1.88147 A4 1.94047 0.00000 0.00008 -0.00005 0.00003 1.94050 A5 1.91798 -0.00000 -0.00005 0.00002 -0.00003 1.91795 A6 1.91971 0.00000 -0.00004 0.00006 0.00002 1.91973 A7 1.94765 -0.00003 0.00019 0.00000 0.00020 1.94785 A8 1.91743 0.00002 0.00012 0.00023 0.00036 1.91778 A9 1.92337 0.00001 -0.00002 -0.00005 -0.00007 1.92330 A10 1.87372 0.00001 -0.00000 0.00009 0.00009 1.87381 A11 1.91975 0.00001 -0.00005 -0.00017 -0.00022 1.91953 A12 1.88007 -0.00001 -0.00027 -0.00010 -0.00037 1.87971 A13 1.95424 0.00002 -0.00011 0.00004 -0.00006 1.95418 A14 2.18948 -0.00001 0.00019 -0.00000 0.00019 2.18967 A15 2.13896 -0.00002 -0.00007 -0.00004 -0.00011 2.13885 A16 1.84910 -0.00003 -0.00008 -0.00010 -0.00019 1.84892 A17 1.92805 -0.00000 0.00001 -0.00005 -0.00003 1.92801 A18 1.94426 0.00000 -0.00002 0.00004 0.00003 1.94429 A19 1.92910 -0.00001 -0.00002 -0.00003 -0.00005 1.92905 A20 1.87923 -0.00000 -0.00004 -0.00000 -0.00004 1.87919 A21 1.88401 0.00001 0.00004 0.00002 0.00006 1.88406 A22 1.89737 0.00000 0.00002 0.00002 0.00004 1.89741 A23 1.88227 0.00000 0.00002 -0.00002 -0.00000 1.88226 D1 -2.97771 -0.00000 0.00092 -0.00009 0.00083 -2.97689 D2 -0.90161 -0.00000 0.00114 0.00017 0.00130 -0.90031 D3 1.16726 0.00000 0.00087 0.00016 0.00102 1.16829 D4 1.18869 -0.00001 0.00077 0.00005 0.00082 1.18950 D5 -3.01840 -0.00000 0.00099 0.00031 0.00129 -3.01711 D6 -0.94952 -0.00000 0.00072 0.00030 0.00102 -0.94851 D7 -0.86145 -0.00000 0.00080 0.00000 0.00080 -0.86065 D8 1.21465 0.00000 0.00102 0.00026 0.00128 1.21593 D9 -2.99966 0.00000 0.00075 0.00025 0.00100 -2.99866 D10 -3.10645 0.00000 -0.00006 0.00059 0.00053 -3.10591 D11 1.08894 0.00000 -0.00001 0.00060 0.00059 1.08953 D12 -1.02246 0.00000 -0.00001 0.00056 0.00055 -1.02191 D13 -1.04802 0.00000 0.00010 0.00040 0.00050 -1.04752 D14 -3.13582 0.00000 0.00015 0.00040 0.00056 -3.13526 D15 1.03597 0.00000 0.00015 0.00037 0.00052 1.03649 D16 1.08152 0.00000 0.00007 0.00046 0.00053 1.08205 D17 -1.00628 0.00000 0.00012 0.00047 0.00058 -1.00570 D18 -3.11768 0.00000 0.00011 0.00043 0.00055 -3.11713 D19 -2.90017 -0.00000 -0.00237 -0.00023 -0.00260 -2.90277 D20 1.25248 -0.00001 -0.00246 -0.00014 -0.00259 1.24989 D21 -0.87605 -0.00001 -0.00241 -0.00018 -0.00259 -0.87864 D22 -2.50311 0.00001 -0.00386 0.00032 -0.00355 -2.50666 D23 0.67184 -0.00001 -0.00439 0.00025 -0.00413 0.66771 D24 1.67816 0.00000 -0.00414 -0.00002 -0.00416 1.67400 D25 -1.43007 -0.00003 -0.00466 -0.00009 -0.00475 -1.43482 D26 -0.36283 0.00001 -0.00380 0.00014 -0.00366 -0.36649 D27 2.81212 -0.00002 -0.00432 0.00007 -0.00425 2.80788 D28 -3.11413 0.00000 0.00011 0.00009 0.00019 -3.11393 D29 -0.00478 0.00003 0.00061 0.00015 0.00077 -0.00401 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.005584 0.001800 NO RMS Displacement 0.001738 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527513 0.000000 3 C 2.516997 1.515644 0.000000 4 O 3.626424 2.381019 1.354905 0.000000 5 O 2.919285 2.427817 1.211248 2.251382 0.000000 6 C 1.529074 2.539932 3.877361 4.876880 4.360918 7 O 1.430902 2.354684 2.919783 3.766959 3.310760 8 H 1.099286 2.137373 2.649950 3.955216 2.578454 9 H 2.163128 1.097845 2.120256 2.910482 2.876233 10 H 2.164189 1.093904 2.151023 2.442508 3.265881 11 H 4.321270 3.207890 1.874874 0.976255 2.276071 12 H 2.171110 3.489091 4.679106 5.748476 4.986103 13 H 2.182637 2.829831 4.169405 5.199566 4.601006 14 H 2.171019 2.785965 4.232534 4.986520 4.946476 15 H 1.958852 3.196193 3.691605 4.629333 3.838548 6 7 8 9 10 6 C 0.000000 7 O 2.442690 0.000000 8 H 2.165698 2.081227 0.000000 9 H 2.723651 3.316732 2.532621 0.000000 10 H 2.846865 2.555761 3.049555 1.769778 0.000000 11 H 5.674321 4.381164 4.468738 3.694842 3.395361 12 H 1.096748 2.714552 2.520982 3.750353 3.822944 13 H 1.096509 3.395657 2.507008 2.567657 3.273179 14 H 1.095627 2.710157 3.077911 3.027720 2.654856 15 H 2.693459 0.969294 2.264471 4.065675 3.496076 11 12 13 14 15 11 H 0.000000 12 H 6.485071 0.000000 13 H 5.987643 1.770656 0.000000 14 H 5.872698 1.773094 1.781464 0.000000 15 H 5.155309 2.565154 3.668263 3.107068 0.000000 Framework group C1[X(C4H8O3)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.161237 0.144358 0.219522 2 6 0 0.022229 -0.790834 -0.021564 3 6 0 1.345494 -0.078005 0.173424 4 8 0 2.284868 -0.503867 -0.705204 5 8 0 1.578267 0.750873 1.025422 6 6 0 -2.495460 -0.601716 0.255450 7 8 0 -1.125636 1.088618 -0.854995 8 1 0 -0.994055 0.658000 1.176941 9 1 0 -0.009160 -1.624368 0.692228 10 1 0 -0.029679 -1.213658 -1.029111 11 1 0 3.099097 -0.011615 -0.486592 12 1 0 -3.324946 0.102350 0.393645 13 1 0 -2.529025 -1.321867 1.081638 14 1 0 -2.661108 -1.138153 -0.685398 15 1 0 -1.717275 1.821499 -0.626127 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1237192 1.4972731 1.4470004 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 316.6319209040 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) 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) SCF Done: E(RB+HF-LYP) = -382.918454905 A.U. after 8 cycles Convg = 0.9640D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000021149 RMS 0.000006287 Step number 15 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.43D-01 RLast= 1.16D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00101 0.00229 0.00241 0.00442 0.03511 Eigenvalues --- 0.04202 0.04382 0.04855 0.05234 0.05416 Eigenvalues --- 0.05534 0.05631 0.07630 0.09591 0.13084 Eigenvalues --- 0.15816 0.15983 0.16080 0.16257 0.16853 Eigenvalues --- 0.17377 0.20478 0.22022 0.23382 0.27379 Eigenvalues --- 0.27944 0.31638 0.34127 0.34350 0.34595 Eigenvalues --- 0.34637 0.34677 0.34728 0.35565 0.41860 Eigenvalues --- 0.50007 0.51863 0.66134 1.018961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 0.96433 0.11766 -0.12490 0.03231 0.04309 DIIS coeff's: -0.02987 -0.01202 0.00785 0.00262 0.00083 DIIS coeff's: -0.00195 -0.00006 0.00011 Cosine: 0.865 > 0.500 Length: 1.129 GDIIS step was calculated using 13 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00044304 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88658 -0.00002 -0.00002 0.00001 -0.00001 2.88657 R2 2.88953 0.00000 0.00002 -0.00002 -0.00000 2.88953 R3 2.70401 -0.00001 -0.00002 -0.00000 -0.00002 2.70399 R4 2.07735 -0.00000 -0.00003 0.00002 -0.00001 2.07734 R5 2.86415 -0.00001 -0.00004 -0.00001 -0.00005 2.86410 R6 2.07463 0.00000 0.00001 0.00000 0.00001 2.07463 R7 2.06718 -0.00000 -0.00001 0.00000 -0.00001 2.06717 R8 2.56040 -0.00002 -0.00006 0.00000 -0.00006 2.56034 R9 2.28893 0.00001 0.00002 0.00001 0.00002 2.28895 R10 1.84485 -0.00000 -0.00001 -0.00000 -0.00001 1.84484 R11 2.07255 0.00000 -0.00001 0.00001 0.00000 2.07255 R12 2.07210 0.00000 -0.00000 0.00001 0.00000 2.07210 R13 2.07043 0.00000 0.00000 -0.00001 -0.00000 2.07043 R14 1.83170 -0.00000 -0.00000 0.00000 -0.00000 1.83170 A1 1.96170 0.00000 0.00002 -0.00000 0.00002 1.96171 A2 1.84026 -0.00001 -0.00002 -0.00002 -0.00004 1.84023 A3 1.88147 -0.00000 -0.00007 -0.00003 -0.00009 1.88138 A4 1.94050 0.00001 0.00001 0.00005 0.00006 1.94056 A5 1.91795 0.00000 0.00004 -0.00001 0.00002 1.91797 A6 1.91973 0.00000 0.00002 0.00001 0.00002 1.91976 A7 1.94785 -0.00001 -0.00013 0.00002 -0.00011 1.94774 A8 1.91778 0.00000 -0.00004 0.00002 -0.00002 1.91776 A9 1.92330 0.00000 0.00009 -0.00008 0.00001 1.92331 A10 1.87381 0.00001 -0.00000 0.00004 0.00004 1.87386 A11 1.91953 0.00001 0.00010 -0.00000 0.00010 1.91963 A12 1.87971 -0.00000 -0.00002 0.00001 -0.00001 1.87970 A13 1.95418 0.00001 0.00009 0.00001 0.00010 1.95428 A14 2.18967 0.00000 -0.00005 0.00001 -0.00005 2.18963 A15 2.13885 -0.00002 -0.00004 -0.00002 -0.00006 2.13879 A16 1.84892 -0.00000 -0.00002 0.00000 -0.00002 1.84890 A17 1.92801 -0.00000 -0.00000 -0.00001 -0.00002 1.92800 A18 1.94429 -0.00000 -0.00002 0.00002 0.00000 1.94429 A19 1.92905 0.00000 0.00000 0.00001 0.00001 1.92906 A20 1.87919 0.00000 0.00001 0.00000 0.00001 1.87919 A21 1.88406 -0.00000 0.00001 -0.00001 -0.00000 1.88406 A22 1.89741 -0.00000 0.00001 -0.00001 0.00000 1.89741 A23 1.88226 0.00001 0.00004 0.00003 0.00006 1.88233 D1 -2.97689 0.00000 -0.00038 -0.00002 -0.00040 -2.97729 D2 -0.90031 0.00000 -0.00049 0.00005 -0.00044 -0.90075 D3 1.16829 -0.00000 -0.00048 0.00003 -0.00046 1.16783 D4 1.18950 -0.00000 -0.00039 -0.00007 -0.00046 1.18904 D5 -3.01711 -0.00000 -0.00050 0.00000 -0.00049 -3.01760 D6 -0.94851 -0.00001 -0.00049 -0.00002 -0.00051 -0.94902 D7 -0.86065 0.00000 -0.00037 -0.00006 -0.00043 -0.86107 D8 1.21593 0.00000 -0.00048 0.00002 -0.00046 1.21547 D9 -2.99866 -0.00000 -0.00047 -0.00001 -0.00048 -2.99914 D10 -3.10591 0.00000 -0.00014 -0.00010 -0.00025 -3.10616 D11 1.08953 0.00000 -0.00014 -0.00011 -0.00025 1.08928 D12 -1.02191 0.00000 -0.00014 -0.00012 -0.00026 -1.02217 D13 -1.04752 -0.00001 -0.00015 -0.00009 -0.00024 -1.04776 D14 -3.13526 -0.00000 -0.00014 -0.00010 -0.00024 -3.13551 D15 1.03649 -0.00001 -0.00014 -0.00011 -0.00025 1.03623 D16 1.08205 0.00000 -0.00010 -0.00006 -0.00016 1.08189 D17 -1.00570 0.00000 -0.00009 -0.00007 -0.00016 -1.00585 D18 -3.11713 0.00000 -0.00009 -0.00008 -0.00017 -3.11730 D19 -2.90277 0.00001 0.00038 0.00001 0.00039 -2.90237 D20 1.24989 0.00000 0.00036 0.00000 0.00036 1.25025 D21 -0.87864 -0.00000 0.00030 -0.00002 0.00028 -0.87836 D22 -2.50666 -0.00000 0.00077 0.00006 0.00083 -2.50583 D23 0.66771 0.00001 0.00088 0.00005 0.00094 0.66864 D24 1.67400 -0.00000 0.00089 0.00000 0.00090 1.67489 D25 -1.43482 0.00001 0.00101 -0.00000 0.00100 -1.43382 D26 -0.36649 -0.00001 0.00086 -0.00003 0.00083 -0.36566 D27 2.80788 0.00000 0.00098 -0.00004 0.00094 2.80882 D28 -3.11393 0.00001 0.00022 0.00003 0.00025 -3.11368 D29 -0.00401 0.00000 0.00011 0.00003 0.00015 -0.00386 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001256 0.001800 YES RMS Displacement 0.000443 0.001200 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5275 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5291 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4309 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0993 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5156 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0978 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0939 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R9 R(3,5) 1.2112 -DE/DX = 0.0 ! ! R10 R(4,11) 0.9763 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0967 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0965 -DE/DX = 0.0 ! ! R13 R(6,14) 1.0956 -DE/DX = 0.0 ! ! R14 R(7,15) 0.9693 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.397 -DE/DX = 0.0 ! ! A2 A(2,1,7) 105.4394 -DE/DX = 0.0 ! ! A3 A(2,1,8) 107.8001 -DE/DX = 0.0 ! ! A4 A(6,1,7) 111.1825 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.8904 -DE/DX = 0.0 ! ! A6 A(7,1,8) 109.9927 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.6035 -DE/DX = 0.0 ! ! A8 A(1,2,9) 109.8809 -DE/DX = 0.0 ! ! A9 A(1,2,10) 110.197 -DE/DX = 0.0 ! ! A10 A(3,2,9) 107.3616 -DE/DX = 0.0 ! ! A11 A(3,2,10) 109.9812 -DE/DX = 0.0 ! ! A12 A(9,2,10) 107.6993 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.9662 -DE/DX = 0.0 ! ! A14 A(2,3,5) 125.459 -DE/DX = 0.0 ! ! A15 A(4,3,5) 122.5472 -DE/DX = 0.0 ! ! A16 A(3,4,11) 105.9352 -DE/DX = 0.0 ! ! A17 A(1,6,12) 110.4671 -DE/DX = 0.0 ! ! A18 A(1,6,13) 111.3994 -DE/DX = 0.0 ! ! A19 A(1,6,14) 110.5267 -DE/DX = 0.0 ! ! A20 A(12,6,13) 107.6695 -DE/DX = 0.0 ! ! A21 A(12,6,14) 107.949 -DE/DX = 0.0 ! ! A22 A(13,6,14) 108.7136 -DE/DX = 0.0 ! ! A23 A(1,7,15) 107.8458 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -170.563 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -51.5842 -DE/DX = 0.0 ! ! D3 D(6,1,2,10) 66.938 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 68.1536 -DE/DX = 0.0 ! ! D5 D(7,1,2,9) -172.8676 -DE/DX = 0.0 ! ! D6 D(7,1,2,10) -54.3454 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) -49.3115 -DE/DX = 0.0 ! ! D8 D(8,1,2,9) 69.6674 -DE/DX = 0.0 ! ! D9 D(8,1,2,10) -171.8105 -DE/DX = 0.0 ! ! D10 D(2,1,6,12) -177.9558 -DE/DX = 0.0 ! ! D11 D(2,1,6,13) 62.4253 -DE/DX = 0.0 ! ! D12 D(2,1,6,14) -58.551 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) -60.0185 -DE/DX = 0.0 ! ! D14 D(7,1,6,13) -179.6374 -DE/DX = 0.0 ! ! D15 D(7,1,6,14) 59.3864 -DE/DX = 0.0 ! ! D16 D(8,1,6,12) 61.9967 -DE/DX = 0.0 ! ! D17 D(8,1,6,13) -57.6222 -DE/DX = 0.0 ! ! D18 D(8,1,6,14) -178.5984 -DE/DX = 0.0 ! ! D19 D(2,1,7,15) -166.3163 -DE/DX = 0.0 ! ! D20 D(6,1,7,15) 71.6134 -DE/DX = 0.0 ! ! D21 D(8,1,7,15) -50.3424 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -143.621 -DE/DX = 0.0 ! ! D23 D(1,2,3,5) 38.2568 -DE/DX = 0.0 ! ! D24 D(9,2,3,4) 95.9131 -DE/DX = 0.0 ! ! D25 D(9,2,3,5) -82.2091 -DE/DX = 0.0 ! ! D26 D(10,2,3,4) -20.9984 -DE/DX = 0.0 ! ! D27 D(10,2,3,5) 160.8794 -DE/DX = 0.0 ! ! D28 D(2,3,4,11) -178.4152 -DE/DX = 0.0 ! ! D29 D(5,3,4,11) -0.2297 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527513 0.000000 3 C 2.516997 1.515644 0.000000 4 O 3.626424 2.381019 1.354905 0.000000 5 O 2.919285 2.427817 1.211248 2.251382 0.000000 6 C 1.529074 2.539932 3.877361 4.876880 4.360918 7 O 1.430902 2.354684 2.919783 3.766959 3.310760 8 H 1.099286 2.137373 2.649950 3.955216 2.578454 9 H 2.163128 1.097845 2.120256 2.910482 2.876233 10 H 2.164189 1.093904 2.151023 2.442508 3.265881 11 H 4.321270 3.207890 1.874874 0.976255 2.276071 12 H 2.171110 3.489091 4.679106 5.748476 4.986103 13 H 2.182637 2.829831 4.169405 5.199566 4.601006 14 H 2.171019 2.785965 4.232534 4.986520 4.946476 15 H 1.958852 3.196193 3.691605 4.629333 3.838548 6 7 8 9 10 6 C 0.000000 7 O 2.442690 0.000000 8 H 2.165698 2.081227 0.000000 9 H 2.723651 3.316732 2.532621 0.000000 10 H 2.846865 2.555761 3.049555 1.769778 0.000000 11 H 5.674321 4.381164 4.468738 3.694842 3.395361 12 H 1.096748 2.714552 2.520982 3.750353 3.822944 13 H 1.096509 3.395657 2.507008 2.567657 3.273179 14 H 1.095627 2.710157 3.077911 3.027720 2.654856 15 H 2.693459 0.969294 2.264471 4.065675 3.496076 11 12 13 14 15 11 H 0.000000 12 H 6.485071 0.000000 13 H 5.987643 1.770656 0.000000 14 H 5.872698 1.773094 1.781464 0.000000 15 H 5.155309 2.565154 3.668263 3.107068 0.000000 Framework group C1[X(C4H8O3)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.161237 0.144358 0.219522 2 6 0 0.022229 -0.790834 -0.021564 3 6 0 1.345494 -0.078005 0.173424 4 8 0 2.284868 -0.503867 -0.705204 5 8 0 1.578267 0.750873 1.025422 6 6 0 -2.495460 -0.601716 0.255450 7 8 0 -1.125636 1.088618 -0.854995 8 1 0 -0.994055 0.658000 1.176941 9 1 0 -0.009160 -1.624368 0.692228 10 1 0 -0.029679 -1.213658 -1.029111 11 1 0 3.099097 -0.011615 -0.486592 12 1 0 -3.324946 0.102350 0.393645 13 1 0 -2.529025 -1.321867 1.081638 14 1 0 -2.661108 -1.138153 -0.685398 15 1 0 -1.717275 1.821499 -0.626127 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1237192 1.4972731 1.4470004 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19366 -19.14441 -19.13457 -10.31808 -10.24268 Alpha occ. eigenvalues -- -10.19905 -10.18202 -1.10136 -1.01867 -1.00955 Alpha occ. eigenvalues -- -0.79099 -0.72215 -0.62953 -0.57665 -0.52504 Alpha occ. eigenvalues -- -0.49109 -0.47697 -0.45217 -0.43243 -0.42085 Alpha occ. eigenvalues -- -0.39476 -0.38377 -0.37539 -0.36742 -0.32699 Alpha occ. eigenvalues -- -0.31355 -0.27235 -0.26998 Alpha virt. eigenvalues -- 0.01371 0.06769 0.08082 0.11609 0.13568 Alpha virt. eigenvalues -- 0.14694 0.16184 0.17203 0.18409 0.21493 Alpha virt. eigenvalues -- 0.23432 0.25159 0.25235 0.31773 0.35615 Alpha virt. eigenvalues -- 0.52132 0.53480 0.55784 0.56349 0.57298 Alpha virt. eigenvalues -- 0.60176 0.63516 0.67170 0.68352 0.69372 Alpha virt. eigenvalues -- 0.75678 0.77972 0.79602 0.81436 0.83813 Alpha virt. eigenvalues -- 0.85259 0.87741 0.88905 0.90391 0.92225 Alpha virt. eigenvalues -- 0.93129 0.94839 0.95778 0.98916 0.99319 Alpha virt. eigenvalues -- 1.01519 1.07338 1.08555 1.12754 1.19126 Alpha virt. eigenvalues -- 1.22820 1.35739 1.39047 1.40055 1.42738 Alpha virt. eigenvalues -- 1.51786 1.58147 1.62484 1.64705 1.71509 Alpha virt. eigenvalues -- 1.73736 1.77029 1.77924 1.79198 1.83077 Alpha virt. eigenvalues -- 1.84747 1.88645 1.90948 1.94138 1.96634 Alpha virt. eigenvalues -- 1.98908 2.03622 2.08038 2.15829 2.18343 Alpha virt. eigenvalues -- 2.22333 2.25578 2.32965 2.39328 2.43220 Alpha virt. eigenvalues -- 2.44986 2.48090 2.56323 2.60679 2.64304 Alpha virt. eigenvalues -- 2.70941 2.72433 2.86365 2.88866 2.98242 Alpha virt. eigenvalues -- 3.09068 3.73053 3.86193 4.13702 4.19067 Alpha virt. eigenvalues -- 4.25781 4.44089 4.57669 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.135133 2 C -0.349350 3 C 0.590366 4 O -0.564679 5 O -0.466705 6 C -0.455874 7 O -0.624064 8 H 0.143806 9 H 0.173510 10 H 0.179055 11 H 0.406654 12 H 0.139472 13 H 0.142843 14 H 0.156564 15 H 0.393269 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.278940 2 C 0.003215 3 C 0.590366 4 O -0.158025 5 O -0.466705 6 C -0.016995 7 O -0.230795 8 H 0.000000 9 H 0.000000 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): = 887.7607 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1382 Y= -0.7033 Z= 0.2135 Tot= 1.3549 1\1\GINC-CHIANINA\FOpt\RB3LYP\6-31G(d)\C4H8O3\MILO\16-May-2006\0\\#T B 3LYP/6-31G* OPT=GDIIS\\3_hydroxybutyrate_152509\\0,1\C,1.0078182173,-0 .6297802636,-0.0719763101\C,-0.5158300775,-0.576640459,-0.1666790264\C ,-1.0167498409,0.846671002,-0.3096490257\O,-2.1812282785,1.0432533009, 0.3545150814\O,-0.4831336755,1.7172864182,-0.9611127932\C,1.5475292665 ,-2.0577712253,-0.159268382\O,1.33242633,-0.0303595247,1.1861194967\H, 1.4168844614,-0.0244854456,-0.8933851718\H,-0.854628596,-1.1334658144, -1.0500956974\H,-0.9655114441,-1.0444907569,0.7139625418\H,-2.43397673 36,1.9706175206,0.1836722445\H,2.6389796261,-2.062477037,-0.0517047139 \H,1.3062507321,-2.5183499171,-1.1246611255\H,1.1267519568,-2.67706918 12,0.6406157283\H,2.2841295966,0.1534047525,1.1908583792\\Version=IA64 L-G03RevC.02\State=1-A\HF=-382.9184549\RMSD=9.640e-09\RMSF=8.958e-06\D ipole=0.1806965,-0.4903471,-0.1050713\PG=C01 [X(C4H8O3)]\\@ Change starts when someone sees the next step. -- William Drayton Job cpu time: 0 days 0 hours 8 minutes 38.3 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 28 Scr= 1 Normal termination of Gaussian 03 at Tue May 16 10:43:55 2006. Initial command: /usr2/g03/l1.exe /chianina/data/milo/scratch/Gau-10188.inp -scrdir=/chianina/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 10986. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 16-May-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ------------------------ 3_hydroxybutyrate_152509 ------------------------ Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,1.0078182173,-0.6297802636,-0.0719763101 C,0,-0.5158300775,-0.576640459,-0.1666790264 C,0,-1.0167498409,0.846671002,-0.3096490257 O,0,-2.1812282785,1.0432533009,0.3545150814 O,0,-0.4831336755,1.7172864182,-0.9611127932 C,0,1.5475292665,-2.0577712253,-0.159268382 O,0,1.33242633,-0.0303595247,1.1861194967 H,0,1.4168844614,-0.0244854456,-0.8933851718 H,0,-0.854628596,-1.1334658144,-1.0500956974 H,0,-0.9655114441,-1.0444907569,0.7139625418 H,0,-2.4339767336,1.9706175206,0.1836722445 H,0,2.6389796261,-2.062477037,-0.0517047139 H,0,1.3062507321,-2.5183499171,-1.1246611255 H,0,1.1267519568,-2.6770691812,0.6406157283 H,0,2.2841295966,0.1534047525,1.1908583792 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527513 0.000000 3 C 2.516997 1.515644 0.000000 4 O 3.626424 2.381019 1.354905 0.000000 5 O 2.919285 2.427817 1.211248 2.251382 0.000000 6 C 1.529074 2.539932 3.877361 4.876880 4.360918 7 O 1.430902 2.354684 2.919783 3.766959 3.310760 8 H 1.099286 2.137373 2.649950 3.955216 2.578454 9 H 2.163128 1.097845 2.120256 2.910482 2.876233 10 H 2.164189 1.093904 2.151023 2.442508 3.265881 11 H 4.321270 3.207890 1.874874 0.976255 2.276071 12 H 2.171110 3.489091 4.679106 5.748476 4.986103 13 H 2.182637 2.829831 4.169405 5.199566 4.601006 14 H 2.171019 2.785965 4.232534 4.986520 4.946476 15 H 1.958852 3.196193 3.691605 4.629333 3.838548 6 7 8 9 10 6 C 0.000000 7 O 2.442690 0.000000 8 H 2.165698 2.081227 0.000000 9 H 2.723651 3.316732 2.532621 0.000000 10 H 2.846865 2.555761 3.049555 1.769778 0.000000 11 H 5.674321 4.381164 4.468738 3.694842 3.395361 12 H 1.096748 2.714552 2.520982 3.750353 3.822944 13 H 1.096509 3.395657 2.507008 2.567657 3.273179 14 H 1.095627 2.710157 3.077911 3.027720 2.654856 15 H 2.693459 0.969294 2.264471 4.065675 3.496076 11 12 13 14 15 11 H 0.000000 12 H 6.485071 0.000000 13 H 5.987643 1.770656 0.000000 14 H 5.872698 1.773094 1.781464 0.000000 15 H 5.155309 2.565154 3.668263 3.107068 0.000000 Framework group C1[X(C4H8O3)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.161237 0.144358 0.219522 2 6 0 0.022229 -0.790834 -0.021564 3 6 0 1.345494 -0.078005 0.173424 4 8 0 2.284868 -0.503867 -0.705204 5 8 0 1.578267 0.750873 1.025422 6 6 0 -2.495460 -0.601716 0.255450 7 8 0 -1.125636 1.088618 -0.854995 8 1 0 -0.994055 0.658000 1.176941 9 1 0 -0.009160 -1.624368 0.692228 10 1 0 -0.029679 -1.213658 -1.029111 11 1 0 3.099097 -0.011615 -0.486592 12 1 0 -3.324946 0.102350 0.393645 13 1 0 -2.529025 -1.321867 1.081638 14 1 0 -2.661108 -1.138153 -0.685398 15 1 0 -1.717275 1.821499 -0.626127 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1237192 1.4972731 1.4470004 103 basis functions, 153 primitive gaussians, 103 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 316.6319209040 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) 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) SCF Done: E(RPBE+HF-PBE) = -380.429679790 A.U. after 11 cycles Convg = 0.8048D-08 -V/T = 2.0079 S**2 = 0.0000 NROrb= 103 NOA= 28 NOB= 28 NVA= 75 NVB= 75 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 = 145.8078 Anisotropy = 43.0794 XX= 140.9180 YX= 0.0042 ZX= 0.9825 XY= -1.1336 YY= 148.8988 ZY= -27.0433 XZ= 5.8476 YZ= -25.0261 ZZ= 147.6066 Eigenvalues: 121.9862 140.9098 174.5274 2 C Isotropic = 167.6773 Anisotropy = 37.3128 XX= 191.8865 YX= -5.6211 ZX= 0.0051 XY= -3.2823 YY= 161.3010 ZY= 0.8010 XZ= -2.1708 YZ= 0.3711 ZZ= 149.8446 Eigenvalues: 149.7965 160.6830 192.5525 3 C Isotropic = 50.9431 Anisotropy = 88.8478 XX= -16.8155 YX= -14.6078 ZX= 41.2846 XY= -0.1910 YY= 97.9578 ZY= -14.0746 XZ= 58.9159 YZ= -9.7964 ZZ= 71.6869 Eigenvalues: -39.4338 82.0881 110.1749 4 O Isotropic = 150.5379 Anisotropy = 180.7193 XX= 169.6236 YX= -43.3693 ZX= -47.1579 XY= -133.1804 YY= 108.8776 ZY= -24.7704 XZ= -133.9005 YZ= -56.5368 ZZ= 173.1125 Eigenvalues: 0.5265 180.0698 271.0174 5 O Isotropic = -52.8047 Anisotropy = 553.8234 XX= -157.1444 YX= -79.3228 ZX= 112.8323 XY= -90.9680 YY= 27.4974 ZY= -290.6886 XZ= 107.1979 YZ= -261.1865 ZZ= -28.7672 Eigenvalues: -284.4334 -190.3916 316.4109 6 C Isotropic = 183.0355 Anisotropy = 33.0369 XX= 198.0377 YX= 12.8807 ZX= -3.4439 XY= 12.9239 YY= 179.4437 ZY= -6.7126 XZ= 1.0475 YZ= -4.8225 ZZ= 171.6253 Eigenvalues: 167.3931 176.6534 205.0601 7 O Isotropic = 292.9508 Anisotropy = 72.7000 XX= 297.4731 YX= -37.0829 ZX= 7.9033 XY= -29.2335 YY= 315.5110 ZY= -6.9285 XZ= -21.4661 YZ= 12.9532 ZZ= 265.8683 Eigenvalues: 263.7981 273.6368 341.4175 8 H Isotropic = 27.5705 Anisotropy = 6.4142 XX= 26.6172 YX= 0.8084 ZX= 0.5560 XY= 0.6758 YY= 25.1503 ZY= 1.3934 XZ= 1.1988 YZ= 2.8204 ZZ= 30.9440 Eigenvalues: 24.3747 26.4902 31.8466 9 H Isotropic = 29.7853 Anisotropy = 7.2753 XX= 29.7228 YX= -0.7323 ZX= -0.0151 XY= -0.3984 YY= 32.3037 ZY= -4.1650 XZ= 0.1626 YZ= -3.9565 ZZ= 27.3294 Eigenvalues: 25.0450 29.6754 34.6355 10 H Isotropic = 29.3267 Anisotropy = 5.9896 XX= 29.8626 YX= -0.0126 ZX= -0.8413 XY= -0.6428 YY= 27.7565 ZY= 4.2660 XZ= -0.7551 YZ= 3.4183 ZZ= 30.3610 Eigenvalues: 24.9937 29.6666 33.3198 11 H Isotropic = 26.6255 Anisotropy = 13.1655 XX= 34.8343 YX= 3.1968 ZX= -0.0543 XY= 0.7629 YY= 22.9801 ZY= -2.6785 XZ= -2.5521 YZ= -3.3603 ZZ= 22.0620 Eigenvalues: 19.4606 25.0134 35.4024 12 H Isotropic = 30.8032 Anisotropy = 10.1361 XX= 36.1086 YX= -3.6109 ZX= -1.6830 XY= -2.4214 YY= 29.3330 ZY= 0.9207 XZ= -1.6710 YZ= 0.3534 ZZ= 26.9678 Eigenvalues: 26.6640 28.1849 37.5605 13 H Isotropic = 30.8165 Anisotropy = 10.4732 XX= 30.0238 YX= 2.6144 ZX= -2.7419 XY= 2.2836 YY= 31.3312 ZY= -5.3200 XZ= -2.1358 YZ= -4.7761 ZZ= 31.0945 Eigenvalues: 26.1630 28.4878 37.7986 14 H Isotropic = 30.5207 Anisotropy = 8.6244 XX= 30.5559 YX= 2.5654 ZX= 2.8834 XY= 2.3142 YY= 29.8456 ZY= 4.0335 XZ= 1.5513 YZ= 3.6384 ZZ= 31.1606 Eigenvalues: 26.5397 28.7521 36.2703 15 H Isotropic = 32.6463 Anisotropy = 19.2536 XX= 30.8020 YX= -8.7920 ZX= -2.1552 XY= -9.0810 YY= 40.0417 ZY= -0.8133 XZ= -1.2460 YZ= -1.1435 ZZ= 27.0952 Eigenvalues: 24.0842 28.3727 45.4821 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15745 -19.10339 -19.09958 -10.30520 -10.23033 Alpha occ. eigenvalues -- -10.18636 -10.16990 -1.14128 -1.04964 -1.04152 Alpha occ. eigenvalues -- -0.81640 -0.74526 -0.64593 -0.58929 -0.53722 Alpha occ. eigenvalues -- -0.50824 -0.47778 -0.46801 -0.44173 -0.42979 Alpha occ. eigenvalues -- -0.39924 -0.38834 -0.37848 -0.37262 -0.32162 Alpha occ. eigenvalues -- -0.31338 -0.27552 -0.26508 Alpha virt. eigenvalues -- 0.02913 0.10791 0.12358 0.15345 0.16790 Alpha virt. eigenvalues -- 0.18650 0.19471 0.20728 0.21361 0.24588 Alpha virt. eigenvalues -- 0.26005 0.28181 0.29308 0.35858 0.43588 Alpha virt. eigenvalues -- 0.67993 0.70892 0.72410 0.73364 0.76722 Alpha virt. eigenvalues -- 0.77530 0.80817 0.83296 0.84832 0.90192 Alpha virt. eigenvalues -- 0.94463 0.98005 0.98808 1.04502 1.07412 Alpha virt. eigenvalues -- 1.09038 1.09205 1.12872 1.13052 1.18802 Alpha virt. eigenvalues -- 1.36757 1.45779 1.53247 1.56814 1.60656 Alpha virt. eigenvalues -- 1.61765 1.65095 1.65642 1.69667 1.72136 Alpha virt. eigenvalues -- 1.79806 1.95906 1.98375 1.99919 2.04991 Alpha virt. eigenvalues -- 2.05999 2.07199 2.07878 2.16544 2.20215 Alpha virt. eigenvalues -- 2.23017 2.26996 2.32038 2.36031 2.41621 Alpha virt. eigenvalues -- 2.45690 2.50116 2.55351 2.58835 2.60034 Alpha virt. eigenvalues -- 2.65955 2.71799 2.73271 2.78539 2.83568 Alpha virt. eigenvalues -- 2.85684 3.03864 3.15838 3.23894 3.47027 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.016503 2 C -0.367517 3 C 0.658163 4 O -0.471239 5 O -0.503668 6 C -0.399303 7 O -0.472142 8 H 0.168150 9 H 0.195769 10 H 0.201591 11 H 0.278692 12 H 0.140719 13 H 0.140964 14 H 0.159553 15 H 0.253766 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.184654 2 C 0.029843 3 C 0.658163 4 O -0.192547 5 O -0.503668 6 C 0.041932 7 O -0.218376 8 H 0.000000 9 H 0.000000 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): = 887.2901 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0790 Y= -0.5872 Z= 0.3330 Tot= 1.2727 1\1\GINC-CHIANINA\SP\RPBE1PBE\3-21G**\C4H8O3\MILO\16-May-2006\0\\#T PB E1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\3_hydroxybutyrate_152509 \\0,1\C,0,1.0078182173,-0.6297802636,-0.0719763101\C,0,-0.5158300775,- 0.576640459,-0.1666790264\C,0,-1.0167498409,0.846671002,-0.3096490257\ O,0,-2.1812282785,1.0432533009,0.3545150814\O,0,-0.4831336755,1.717286 4182,-0.9611127932\C,0,1.5475292665,-2.0577712253,-0.159268382\O,0,1.3 3242633,-0.0303595247,1.1861194967\H,0,1.4168844614,-0.0244854456,-0.8 933851718\H,0,-0.854628596,-1.1334658144,-1.0500956974\H,0,-0.96551144 41,-1.0444907569,0.7139625418\H,0,-2.4339767336,1.9706175206,0.1836722 445\H,0,2.6389796261,-2.062477037,-0.0517047139\H,0,1.3062507321,-2.51 83499171,-1.1246611255\H,0,1.1267519568,-2.6770691812,0.6406157283\H,0 ,2.2841295966,0.1534047525,1.1908583792\\Version=IA64L-G03RevC.02\Stat e=1-A\HF=-380.4296798\RMSD=8.048e-09\Dipole=0.2023088,-0.4354798,-0.14 2008\PG=C01 [X(C4H8O3)]\\@ Money is a good servant but a bad master. -- French Proverb Job cpu time: 0 days 0 hours 0 minutes 16.9 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 28 Scr= 1 Normal termination of Gaussian 03 at Tue May 16 10:44:18 2006.