Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /chianina/data/milo/scratch/Gau-21638.inp -scrdir=/chianina/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 21639. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 17-May-2006 ****************************************** %mem=1gb %nproc=2 Will use up to 2 processors via shared memory. %chk=temp.chk ------------------------- #t b3lyp/6-31g* opt=gdiis ------------------------- ----------------------- D_L_glyceraldehyde_5231 ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 2.2323 1.4563 -0.1331 C 1.029 1.2489 -0.1147 C 0.4958 -0.0972 -0.0981 O 0.9692 -0.7858 1.0588 O -1.5175 -1.5103 -0.1276 C -1.0513 -0.166 -0.1167 H 0.4318 2.0427 -0.1141 H 0.8722 -0.6263 -0.9779 H 1.9471 -0.7825 0.989 H -2.4955 -1.4339 -0.1232 H -1.4457 0.3275 -1.0076 H -1.4673 0.3267 0.7652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2212 estimate D2E/DX2 ! ! R2 R(2,3) 1.448 estimate D2E/DX2 ! ! R3 R(2,7) 0.9934 estimate D2E/DX2 ! ! R4 R(3,4) 1.4271 estimate D2E/DX2 ! ! R5 R(3,6) 1.5487 estimate D2E/DX2 ! ! R6 R(3,8) 1.0935 estimate D2E/DX2 ! ! R7 R(4,9) 0.9804 estimate D2E/DX2 ! ! R8 R(5,6) 1.4229 estimate D2E/DX2 ! ! R9 R(5,10) 0.981 estimate D2E/DX2 ! ! R10 R(6,11) 1.0922 estimate D2E/DX2 ! ! R11 R(6,12) 1.0925 estimate D2E/DX2 ! ! A1 A(1,2,3) 121.3936 estimate D2E/DX2 ! ! A2 A(1,2,7) 117.1731 estimate D2E/DX2 ! ! A3 A(3,2,7) 121.4331 estimate D2E/DX2 ! ! A4 A(2,3,4) 109.6156 estimate D2E/DX2 ! ! A5 A(2,3,6) 114.143 estimate D2E/DX2 ! ! A6 A(2,3,8) 108.2916 estimate D2E/DX2 ! ! A7 A(4,3,6) 108.6427 estimate D2E/DX2 ! ! A8 A(4,3,8) 107.7334 estimate D2E/DX2 ! ! A9 A(6,3,8) 108.2222 estimate D2E/DX2 ! ! A10 A(3,4,9) 105.7555 estimate D2E/DX2 ! ! A11 A(6,5,10) 104.657 estimate D2E/DX2 ! ! A12 A(3,6,5) 111.6761 estimate D2E/DX2 ! ! A13 A(3,6,11) 110.5156 estimate D2E/DX2 ! ! A14 A(3,6,12) 110.5268 estimate D2E/DX2 ! ! A15 A(5,6,11) 107.5979 estimate D2E/DX2 ! ! A16 A(5,6,12) 107.9086 estimate D2E/DX2 ! ! A17 A(11,6,12) 108.4932 estimate D2E/DX2 ! ! D1 D(1,2,3,4) 59.5434 estimate D2E/DX2 ! ! D2 D(1,2,3,6) -178.3408 estimate D2E/DX2 ! ! D3 D(1,2,3,8) -57.7385 estimate D2E/DX2 ! ! D4 D(7,2,3,4) -120.6251 estimate D2E/DX2 ! ! D5 D(7,2,3,6) 1.4907 estimate D2E/DX2 ! ! D6 D(7,2,3,8) 122.093 estimate D2E/DX2 ! ! D7 D(2,3,4,9) -59.3321 estimate D2E/DX2 ! ! D8 D(6,3,4,9) 175.3233 estimate D2E/DX2 ! ! D9 D(8,3,4,9) 58.2991 estimate D2E/DX2 ! ! D10 D(2,3,6,5) 178.7728 estimate D2E/DX2 ! ! D11 D(2,3,6,11) 59.0303 estimate D2E/DX2 ! ! D12 D(2,3,6,12) -61.0848 estimate D2E/DX2 ! ! D13 D(4,3,6,5) -58.5793 estimate D2E/DX2 ! ! D14 D(4,3,6,11) -178.3218 estimate D2E/DX2 ! ! D15 D(4,3,6,12) 61.5631 estimate D2E/DX2 ! ! D16 D(8,3,6,5) 58.1317 estimate D2E/DX2 ! ! D17 D(8,3,6,11) -61.6107 estimate D2E/DX2 ! ! D18 D(8,3,6,12) 178.2742 estimate D2E/DX2 ! ! D19 D(10,5,6,3) 179.0535 estimate D2E/DX2 ! ! D20 D(10,5,6,11) -59.4992 estimate D2E/DX2 ! ! D21 D(10,5,6,12) 57.3863 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 59 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.221181 0.000000 3 C 2.330240 1.447951 0.000000 4 O 2.836029 2.349613 1.427128 0.000000 5 O 4.781396 3.754732 2.459898 2.848881 0.000000 6 C 3.662534 2.515868 1.548741 2.418341 1.422886 7 H 1.893681 0.993361 2.140917 3.108843 4.052624 8 H 2.626934 2.070284 1.093468 2.045237 2.686100 9 H 2.520451 2.487498 1.938477 0.980393 3.712134 10 H 5.541250 4.429400 3.276473 3.717701 0.980989 11 H 3.945456 2.787542 2.185631 3.367668 2.038888 12 H 3.971143 2.802890 2.186033 2.694511 2.043081 6 7 8 9 10 6 C 0.000000 7 H 2.660441 0.000000 8 H 2.157173 2.839659 0.000000 9 H 3.254696 3.390386 2.246888 0.000000 10 H 1.921803 4.544878 3.567090 4.625798 0.000000 11 H 1.092152 2.695415 2.506647 4.090184 2.233108 12 H 1.092500 2.706364 3.069180 3.597018 2.223997 11 12 11 H 0.000000 12 H 1.772932 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.430111 -0.211565 -0.168619 2 6 0 -1.327720 -0.635959 0.141074 3 6 0 -0.116555 0.054792 -0.249444 4 8 0 -0.125588 1.377634 0.286002 5 8 0 2.343312 0.055848 -0.237004 6 6 0 1.187473 -0.651252 0.197334 7 1 0 -1.297266 -1.476245 0.669996 8 1 0 -0.104645 0.136888 -1.339761 9 1 0 -0.925339 1.808567 -0.082599 10 1 0 3.098290 -0.465466 0.110242 11 1 0 1.240009 -1.658660 -0.221194 12 1 0 1.228862 -0.725903 1.286495 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7008157 2.0704344 1.7661504 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 241.7859879348 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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) 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) 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) = -343.529271532 A.U. after 14 cycles Convg = 0.5924D-08 -V/T = 2.0078 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16105 -19.15531 -19.15164 -10.27507 -10.25017 Alpha occ. eigenvalues -- -10.24797 -1.06262 -1.02970 -1.01462 -0.77802 Alpha occ. eigenvalues -- -0.66212 -0.60719 -0.54222 -0.52166 -0.48706 Alpha occ. eigenvalues -- -0.45619 -0.43912 -0.41750 -0.39722 -0.35549 Alpha occ. eigenvalues -- -0.33589 -0.29598 -0.27439 -0.26005 Alpha virt. eigenvalues -- -0.05002 0.05818 0.08713 0.11885 0.13456 Alpha virt. eigenvalues -- 0.15077 0.16515 0.19037 0.23379 0.24190 Alpha virt. eigenvalues -- 0.30155 0.31999 0.52543 0.54060 0.54930 Alpha virt. eigenvalues -- 0.57655 0.61525 0.65305 0.67233 0.70575 Alpha virt. eigenvalues -- 0.71772 0.77697 0.81371 0.82273 0.84594 Alpha virt. eigenvalues -- 0.86433 0.87098 0.90425 0.93219 0.94440 Alpha virt. eigenvalues -- 0.97663 0.99998 1.00295 1.05140 1.07639 Alpha virt. eigenvalues -- 1.09857 1.21338 1.26457 1.27572 1.35883 Alpha virt. eigenvalues -- 1.47076 1.47502 1.53114 1.62011 1.67913 Alpha virt. eigenvalues -- 1.68196 1.71914 1.74166 1.75509 1.77203 Alpha virt. eigenvalues -- 1.86065 1.91067 1.95437 1.98431 2.06198 Alpha virt. eigenvalues -- 2.10134 2.11579 2.16369 2.21796 2.22724 Alpha virt. eigenvalues -- 2.35507 2.36199 2.40661 2.46050 2.50258 Alpha virt. eigenvalues -- 2.58866 2.63537 2.68931 2.83739 2.88359 Alpha virt. eigenvalues -- 2.94899 3.01276 3.71995 3.75451 3.89928 Alpha virt. eigenvalues -- 4.16516 4.28229 4.52305 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.406964 2 C 0.247860 3 C 0.069674 4 O -0.606429 5 O -0.607874 6 C -0.045134 7 H 0.127730 8 H 0.161262 9 H 0.402643 10 H 0.394313 11 H 0.126217 12 H 0.136701 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.406964 2 C 0.375590 3 C 0.230936 4 O -0.203785 5 O -0.213561 6 C 0.217784 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 653.9089 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4692 Y= -2.4590 Z= 0.3717 Tot= 2.8885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.098397787 RMS 0.016469399 Step number 1 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.01333 0.01389 0.01454 0.01454 Eigenvalues --- 0.04849 0.04851 0.05469 0.05597 0.08392 Eigenvalues --- 0.11670 0.13903 0.16000 0.16000 0.16000 Eigenvalues --- 0.18206 0.20039 0.22000 0.22052 0.27758 Eigenvalues --- 0.34415 0.34525 0.34565 0.38515 0.41405 Eigenvalues --- 0.42029 0.48875 0.51193 0.51308 0.94862 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quadratic step=9.813D-01 exceeds max=3.000D-01 adjusted using Lamda=-3.349D-02. Angle between NR and scaled steps= 56.44 degrees. Angle between quadratic step and forces= 28.85 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05731240 RMS(Int)= 0.00145652 Iteration 2 RMS(Cart)= 0.00150634 RMS(Int)= 0.00077162 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00077162 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30770 0.00266 0.00000 0.00271 0.00271 2.31041 R2 2.73623 0.04610 0.00000 0.11012 0.11012 2.84635 R3 1.87718 0.09840 0.00000 0.18842 0.18842 2.06560 R4 2.69688 0.00184 0.00000 0.00410 0.00410 2.70098 R5 2.92670 -0.01770 0.00000 -0.05691 -0.05691 2.86979 R6 2.06635 0.00671 0.00000 0.01777 0.01777 2.08412 R7 1.85268 -0.00769 0.00000 -0.01408 -0.01408 1.83860 R8 2.68886 0.00261 0.00000 0.00576 0.00576 2.69462 R9 1.85380 -0.01124 0.00000 -0.02060 -0.02060 1.83320 R10 2.06387 0.00671 0.00000 0.01770 0.01770 2.08157 R11 2.06453 0.00613 0.00000 0.01618 0.01618 2.08071 A1 2.11872 -0.00371 0.00000 -0.01461 -0.01477 2.10395 A2 2.04506 0.00837 0.00000 0.04100 0.04084 2.08590 A3 2.11941 -0.00465 0.00000 -0.02630 -0.02646 2.09295 A4 1.91315 0.00010 0.00000 -0.00552 -0.00579 1.90737 A5 1.99217 -0.00250 0.00000 -0.02004 -0.02023 1.97194 A6 1.89005 0.00023 0.00000 -0.00061 -0.00071 1.88933 A7 1.89617 -0.00061 0.00000 -0.00674 -0.00697 1.88920 A8 1.88030 0.00316 0.00000 0.03751 0.03753 1.91783 A9 1.88883 -0.00003 0.00000 -0.00085 -0.00093 1.88790 A10 1.84578 -0.00002 0.00000 -0.00010 -0.00010 1.84568 A11 1.82661 0.00711 0.00000 0.03676 0.03676 1.86337 A12 1.94912 -0.01535 0.00000 -0.05780 -0.05753 1.89159 A13 1.92886 -0.00431 0.00000 -0.04144 -0.04122 1.88764 A14 1.92906 -0.00230 0.00000 -0.02678 -0.02636 1.90269 A15 1.87794 0.01146 0.00000 0.06396 0.06209 1.94002 A16 1.88336 0.01117 0.00000 0.06671 0.06542 1.94878 A17 1.89356 0.00036 0.00000 0.00134 -0.00167 1.89189 D1 1.03923 0.00072 0.00000 -0.00685 -0.00691 1.03232 D2 -3.11263 -0.00175 0.00000 -0.03385 -0.03381 3.13674 D3 -1.00773 -0.00325 0.00000 -0.04838 -0.04835 -1.05608 D4 -2.10530 0.00232 0.00000 0.02651 0.02645 -2.07886 D5 0.02602 -0.00015 0.00000 -0.00049 -0.00045 0.02556 D6 2.13093 -0.00165 0.00000 -0.01502 -0.01499 2.11593 D7 -1.03554 -0.00083 0.00000 0.00527 0.00522 -1.03032 D8 3.05997 0.00265 0.00000 0.03862 0.03866 3.09863 D9 1.01751 0.00130 0.00000 0.02289 0.02290 1.04041 D10 3.12017 -0.00076 0.00000 -0.01961 -0.01948 3.10069 D11 1.03027 -0.00222 0.00000 -0.03443 -0.03459 0.99568 D12 -1.06613 0.00162 0.00000 0.00824 0.00815 -1.05798 D13 -1.02240 -0.00280 0.00000 -0.04558 -0.04535 -1.06775 D14 -3.11230 -0.00427 0.00000 -0.06040 -0.06046 3.11043 D15 1.07448 -0.00043 0.00000 -0.01773 -0.01771 1.05677 D16 1.01459 0.00059 0.00000 -0.00524 -0.00509 1.00950 D17 -1.07531 -0.00087 0.00000 -0.02005 -0.02020 -1.09551 D18 3.11147 0.00297 0.00000 0.02261 0.02254 3.13401 D19 3.12507 0.00061 0.00000 0.00386 0.00396 3.12903 D20 -1.03846 -0.00660 0.00000 -0.04083 -0.04354 -1.08200 D21 1.00158 0.00561 0.00000 0.02885 0.03147 1.03305 Item Value Threshold Converged? Maximum Force 0.098398 0.000450 NO RMS Force 0.016469 0.000300 NO Maximum Displacement 0.153307 0.001800 NO RMS Displacement 0.057190 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.222615 0.000000 3 C 2.373904 1.506226 0.000000 4 O 2.868789 2.394489 1.429299 0.000000 5 O 4.755217 3.746829 2.388544 2.781776 0.000000 6 C 3.661832 2.522153 1.518628 2.389169 1.425933 7 H 2.001565 1.093067 2.259599 3.213864 4.079374 8 H 2.689913 2.127325 1.102869 2.081219 2.601088 9 H 2.544543 2.515513 1.935054 0.972943 3.636271 10 H 5.541094 4.448462 3.223220 3.646646 0.970086 11 H 3.891931 2.727957 2.135872 3.333356 2.092924 12 H 3.925884 2.769267 2.146682 2.634692 2.098686 6 7 8 9 10 6 C 0.000000 7 H 2.682652 0.000000 8 H 2.137064 2.961126 0.000000 9 H 3.218611 3.496870 2.290973 0.000000 10 H 1.942235 4.589759 3.488234 4.546181 0.000000 11 H 1.101517 2.621968 2.460697 4.042750 2.333591 12 H 1.101065 2.664012 3.049162 3.522183 2.323170 11 12 11 H 0.000000 12 H 1.786406 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.439530 -0.164032 -0.179960 2 6 0 -1.355121 -0.637163 0.128247 3 6 0 -0.077568 0.059994 -0.259759 4 8 0 -0.066283 1.373166 0.304466 5 8 0 2.310858 0.038694 -0.249309 6 6 0 1.165294 -0.672160 0.215080 7 1 0 -1.316815 -1.558885 0.714554 8 1 0 -0.039565 0.124178 -1.360103 9 1 0 -0.852595 1.820969 -0.053030 10 1 0 3.088713 -0.441161 0.075879 11 1 0 1.138850 -1.694427 -0.194322 12 1 0 1.145422 -0.737318 1.314036 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5699137 2.0850056 1.7787143 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 241.1346098640 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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) 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) 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) = -343.545507427 A.U. after 13 cycles Convg = 0.4773D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012431503 RMS 0.003219779 Step number 2 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.72D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.01332 0.01389 0.01453 0.01462 Eigenvalues --- 0.05082 0.05246 0.05545 0.06030 0.08205 Eigenvalues --- 0.11374 0.13630 0.15747 0.16000 0.16012 Eigenvalues --- 0.17878 0.19895 0.21964 0.22424 0.28084 Eigenvalues --- 0.34440 0.34451 0.34541 0.35801 0.41415 Eigenvalues --- 0.41961 0.47985 0.51207 0.51310 0.96145 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.961 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.14863 -0.14863 Cosine: 0.961 > 0.500 Length: 1.041 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.445 Iteration 1 RMS(Cart)= 0.07344750 RMS(Int)= 0.00288191 Iteration 2 RMS(Cart)= 0.00344899 RMS(Int)= 0.00005616 Iteration 3 RMS(Cart)= 0.00000566 RMS(Int)= 0.00005603 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005603 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.31041 -0.01243 0.00018 -0.00683 -0.00665 2.30376 R2 2.84635 0.01055 0.00728 0.00819 0.01547 2.86183 R3 2.06560 0.01108 0.01246 0.00187 0.01433 2.07993 R4 2.70098 -0.00379 0.00027 -0.00489 -0.00462 2.69636 R5 2.86979 0.00049 -0.00376 0.00404 0.00028 2.87007 R6 2.08412 0.00003 0.00117 -0.00090 0.00027 2.08439 R7 1.83860 -0.00067 -0.00093 0.00005 -0.00088 1.83772 R8 2.69462 -0.00596 0.00038 -0.00755 -0.00717 2.68745 R9 1.83320 -0.00081 -0.00136 0.00025 -0.00111 1.83208 R10 2.08157 0.00116 0.00117 0.00077 0.00194 2.08350 R11 2.08071 0.00050 0.00107 -0.00013 0.00094 2.08165 A1 2.10395 0.00185 -0.00098 0.00514 0.00416 2.10810 A2 2.08590 0.00214 0.00270 0.00519 0.00788 2.09377 A3 2.09295 -0.00400 -0.00175 -0.01032 -0.01209 2.08086 A4 1.90737 -0.00235 -0.00038 -0.00971 -0.01009 1.89727 A5 1.97194 -0.00068 -0.00134 -0.00324 -0.00458 1.96735 A6 1.88933 -0.00047 -0.00005 -0.00689 -0.00691 1.88242 A7 1.88920 0.00220 -0.00046 0.00683 0.00629 1.89550 A8 1.91783 0.00086 0.00248 0.00714 0.00954 1.92737 A9 1.88790 0.00050 -0.00006 0.00638 0.00625 1.89415 A10 1.84568 0.00120 -0.00001 0.00385 0.00384 1.84952 A11 1.86337 0.00236 0.00243 0.00530 0.00773 1.87110 A12 1.89159 -0.00004 -0.00380 0.00408 0.00029 1.89188 A13 1.88764 -0.00011 -0.00273 0.00197 -0.00074 1.88690 A14 1.90269 0.00015 -0.00174 0.00286 0.00114 1.90384 A15 1.94002 0.00015 0.00411 -0.00351 0.00047 1.94049 A16 1.94878 0.00033 0.00433 -0.00166 0.00257 1.95136 A17 1.89189 -0.00048 -0.00011 -0.00348 -0.00379 1.88810 D1 1.03232 -0.00111 -0.00046 -0.01838 -0.01884 1.01348 D2 3.13674 -0.00041 -0.00224 -0.01862 -0.02084 3.11590 D3 -1.05608 -0.00052 -0.00320 -0.01731 -0.02051 -1.07659 D4 -2.07886 -0.00094 0.00175 -0.01879 -0.01705 -2.09590 D5 0.02556 -0.00023 -0.00003 -0.01903 -0.01905 0.00652 D6 2.11593 -0.00035 -0.00099 -0.01772 -0.01872 2.09722 D7 -1.03032 0.00099 0.00035 0.02746 0.02781 -1.00251 D8 3.09863 0.00190 0.00256 0.03317 0.03577 3.13440 D9 1.04041 -0.00048 0.00151 0.01747 0.01893 1.05934 D10 3.10069 -0.00043 -0.00129 -0.13746 -0.13874 2.96195 D11 0.99568 -0.00052 -0.00229 -0.13674 -0.13904 0.85664 D12 -1.05798 0.00004 0.00054 -0.13527 -0.13473 -1.19271 D13 -1.06775 -0.00230 -0.00300 -0.14704 -0.15005 -1.21780 D14 3.11043 -0.00239 -0.00400 -0.14632 -0.15035 2.96008 D15 1.05677 -0.00183 -0.00117 -0.14485 -0.14604 0.91073 D16 1.00950 0.00024 -0.00034 -0.13115 -0.13146 0.87804 D17 -1.09551 0.00015 -0.00134 -0.13043 -0.13176 -1.22727 D18 3.13401 0.00071 0.00149 -0.12896 -0.12745 3.00657 D19 3.12903 -0.00000 0.00026 -0.00401 -0.00374 3.12529 D20 -1.08200 -0.00007 -0.00288 -0.00113 -0.00419 -1.08619 D21 1.03305 -0.00036 0.00208 -0.00919 -0.00693 1.02612 Item Value Threshold Converged? Maximum Force 0.012432 0.000450 NO RMS Force 0.003220 0.000300 NO Maximum Displacement 0.190061 0.001800 NO RMS Displacement 0.073543 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.219095 0.000000 3 C 2.381075 1.514415 0.000000 4 O 2.857482 2.390682 1.426853 0.000000 5 O 4.752829 3.741279 2.385889 2.873657 0.000000 6 C 3.663117 2.525250 1.518773 2.392754 1.422139 7 H 2.009472 1.100651 2.265503 3.216797 4.058438 8 H 2.699882 2.129411 1.103013 2.085976 2.546684 9 H 2.518488 2.498189 1.935238 0.972478 3.716793 10 H 5.541403 4.447780 3.223660 3.717559 0.969496 11 H 3.846213 2.667766 2.136200 3.328904 2.090739 12 H 3.969754 2.834059 2.148022 2.575660 2.097548 6 7 8 9 10 6 C 0.000000 7 H 2.674915 0.000000 8 H 2.141941 2.958092 0.000000 9 H 3.222617 3.487507 2.306635 0.000000 10 H 1.943733 4.572922 3.451902 4.610945 0.000000 11 H 1.102541 2.500083 2.519241 4.039543 2.338422 12 H 1.101564 2.764655 3.050472 3.473010 2.325609 11 12 11 H 0.000000 12 H 1.785194 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.429284 -0.207771 -0.204400 2 6 0 -1.341217 -0.652599 0.118759 3 6 0 -0.065840 0.078606 -0.244841 4 8 0 -0.118364 1.392921 0.308083 5 8 0 2.317871 -0.000541 -0.309111 6 6 0 1.178783 -0.617491 0.277688 7 1 0 -1.279508 -1.580235 0.707924 8 1 0 -0.005101 0.125939 -1.345163 9 1 0 -0.921522 1.803959 -0.054819 10 1 0 3.101238 -0.447235 0.046871 11 1 0 1.116663 -1.683228 0.002107 12 1 0 1.196092 -0.547164 1.376868 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3826038 2.0765910 1.7772223 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 240.8545803367 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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) 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) 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) = -343.546766104 A.U. after 13 cycles Convg = 0.6215D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008759070 RMS 0.002101197 Step number 3 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.30D-01 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00327 0.01232 0.01392 0.01412 0.01467 Eigenvalues --- 0.05098 0.05247 0.05855 0.06022 0.08416 Eigenvalues --- 0.11372 0.13655 0.15079 0.16010 0.16015 Eigenvalues --- 0.17791 0.19888 0.21870 0.22438 0.28056 Eigenvalues --- 0.31827 0.34442 0.34580 0.34694 0.41374 Eigenvalues --- 0.42052 0.47494 0.51211 0.51340 0.94875 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.68225 -0.59233 -0.08993 Cosine: 0.925 > 0.840 Length: 0.986 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.05119079 RMS(Int)= 0.00174148 Iteration 2 RMS(Cart)= 0.00174310 RMS(Int)= 0.00008319 Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.00008316 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008316 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.30376 -0.00876 -0.00429 -0.00959 -0.01388 2.28987 R2 2.86183 0.00734 0.02046 0.01156 0.03202 2.89385 R3 2.07993 0.00664 0.02672 -0.00055 0.02617 2.10610 R4 2.69636 -0.00242 -0.00279 -0.00585 -0.00863 2.68773 R5 2.87007 -0.00063 -0.00493 -0.00045 -0.00538 2.86469 R6 2.08439 -0.00007 0.00178 -0.00161 0.00018 2.08457 R7 1.83772 -0.00013 -0.00187 0.00114 -0.00072 1.83699 R8 2.68745 -0.00329 -0.00437 -0.00698 -0.01136 2.67610 R9 1.83208 -0.00037 -0.00261 0.00092 -0.00169 1.83039 R10 2.08350 0.00093 0.00291 0.00172 0.00463 2.08813 R11 2.08165 -0.00011 0.00210 -0.00233 -0.00023 2.08142 A1 2.10810 0.00103 0.00151 0.00514 0.00661 2.11471 A2 2.09377 0.00141 0.00905 0.00628 0.01530 2.10907 A3 2.08086 -0.00244 -0.01062 -0.01098 -0.02164 2.05922 A4 1.89727 -0.00108 -0.00741 -0.00136 -0.00877 1.88850 A5 1.96735 0.00001 -0.00495 0.00353 -0.00143 1.96592 A6 1.88242 -0.00010 -0.00478 -0.00283 -0.00759 1.87482 A7 1.89550 0.00108 0.00367 0.00702 0.01058 1.90608 A8 1.92737 0.00041 0.00988 0.00058 0.01037 1.93774 A9 1.89415 -0.00032 0.00418 -0.00701 -0.00297 1.89118 A10 1.84952 0.00087 0.00261 0.00566 0.00827 1.85779 A11 1.87110 0.00176 0.00858 0.00868 0.01726 1.88836 A12 1.89188 -0.00031 -0.00497 0.00263 -0.00235 1.88953 A13 1.88690 0.00046 -0.00421 0.01160 0.00740 1.89430 A14 1.90384 -0.00074 -0.00159 -0.01077 -0.01232 1.89151 A15 1.94049 0.00024 0.00590 0.00242 0.00812 1.94861 A16 1.95136 0.00052 0.00764 -0.00407 0.00341 1.95477 A17 1.88810 -0.00019 -0.00274 -0.00155 -0.00456 1.88354 D1 1.01348 -0.00094 -0.01348 -0.05173 -0.06521 0.94826 D2 3.11590 -0.00030 -0.01726 -0.04158 -0.05882 3.05707 D3 -1.07659 -0.00076 -0.01834 -0.05004 -0.06839 -1.14497 D4 -2.09590 -0.00096 -0.00925 -0.06768 -0.07693 -2.17284 D5 0.00652 -0.00033 -0.01303 -0.05752 -0.07054 -0.06403 D6 2.09722 -0.00079 -0.01412 -0.06598 -0.08010 2.01711 D7 -1.00251 0.00077 0.01944 0.04437 0.06383 -0.93867 D8 3.13440 0.00075 0.02788 0.03653 0.06451 -3.08428 D9 1.05934 0.00024 0.01497 0.04044 0.05529 1.11463 D10 2.96195 0.00002 -0.09641 0.01964 -0.07675 2.88520 D11 0.85664 -0.00036 -0.09797 0.00849 -0.08950 0.76714 D12 -1.19271 0.00001 -0.09119 0.00975 -0.08142 -1.27413 D13 -1.21780 -0.00059 -0.10645 0.02498 -0.08147 -1.29926 D14 2.96008 -0.00097 -0.10801 0.01383 -0.09422 2.86586 D15 0.91073 -0.00060 -0.10123 0.01509 -0.08614 0.82459 D16 0.87804 0.00035 -0.09015 0.02568 -0.06444 0.81360 D17 -1.22727 -0.00003 -0.09171 0.01453 -0.07719 -1.30446 D18 3.00657 0.00035 -0.08493 0.01579 -0.06911 2.93745 D19 3.12529 -0.00070 -0.00219 -0.03653 -0.03873 3.08656 D20 -1.08619 -0.00019 -0.00677 -0.01925 -0.02627 -1.11246 D21 1.02612 0.00010 -0.00190 -0.02236 -0.02401 1.00211 Item Value Threshold Converged? Maximum Force 0.008759 0.000450 NO RMS Force 0.002101 0.000300 NO Maximum Displacement 0.179940 0.001800 NO RMS Displacement 0.051360 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211749 0.000000 3 C 2.394564 1.531359 0.000000 4 O 2.835680 2.393478 1.422283 0.000000 5 O 4.752315 3.739171 2.376743 2.921836 0.000000 6 C 3.666336 2.535793 1.515929 2.395784 1.416129 7 H 2.023640 1.114501 2.277905 3.247055 4.032076 8 H 2.733997 2.138528 1.103105 2.089376 2.508606 9 H 2.467672 2.473248 1.936644 0.972094 3.773142 10 H 5.549245 4.459095 3.221234 3.746923 0.968602 11 H 3.834553 2.645442 2.141033 3.326029 2.093066 12 H 3.974632 2.870844 2.136339 2.534675 2.094567 6 7 8 9 10 6 C 0.000000 7 H 2.671326 0.000000 8 H 2.137322 2.942234 0.000000 9 H 3.225974 3.489649 2.337780 0.000000 10 H 1.949413 4.563183 3.430838 4.649460 0.000000 11 H 1.104991 2.412210 2.553583 4.035672 2.363466 12 H 1.101440 2.838598 3.036217 3.427666 2.327974 11 12 11 H 0.000000 12 H 1.784123 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.424816 -0.223223 -0.193598 2 6 0 -1.336585 -0.669576 0.097706 3 6 0 -0.051288 0.089378 -0.244436 4 8 0 -0.152584 1.401062 0.296040 5 8 0 2.321315 -0.022328 -0.329190 6 6 0 1.188907 -0.583882 0.309348 7 1 0 -1.243130 -1.637783 0.641722 8 1 0 0.031540 0.119723 -1.344009 9 1 0 -0.984082 1.774442 -0.041844 10 1 0 3.115204 -0.417086 0.060806 11 1 0 1.112206 -1.670173 0.122013 12 1 0 1.210736 -0.428726 1.399587 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3336644 2.0724879 1.7741486 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 240.7953838127 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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) 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) 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) = -343.547653515 A.U. after 14 cycles Convg = 0.2229D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001268848 RMS 0.000508886 Step number 4 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.20D+00 RLast= 3.26D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00279 0.00788 0.01383 0.01399 0.01478 Eigenvalues --- 0.05111 0.05398 0.05876 0.06085 0.08407 Eigenvalues --- 0.11368 0.13770 0.15839 0.16014 0.16434 Eigenvalues --- 0.18459 0.19890 0.22137 0.22475 0.28321 Eigenvalues --- 0.34212 0.34538 0.34639 0.35511 0.41264 Eigenvalues --- 0.42455 0.49074 0.51230 0.51414 0.96253 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.98976 0.38130 -0.33169 -0.03937 Cosine: 0.925 > 0.710 Length: 0.782 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.04339663 RMS(Int)= 0.00148508 Iteration 2 RMS(Cart)= 0.00158321 RMS(Int)= 0.00004632 Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.00004628 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004628 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28987 -0.00052 -0.00222 -0.00483 -0.00705 2.28283 R2 2.89385 0.00038 0.00975 0.00716 0.01691 2.91076 R3 2.10610 -0.00093 0.01247 -0.00034 0.01213 2.11823 R4 2.68773 -0.00127 -0.00147 -0.00566 -0.00713 2.68060 R5 2.86469 0.00098 -0.00208 0.00300 0.00092 2.86561 R6 2.08457 0.00038 0.00080 0.00056 0.00136 2.08592 R7 1.83699 0.00032 -0.00087 0.00096 0.00009 1.83708 R8 2.67610 -0.00009 -0.00232 -0.00343 -0.00575 2.67034 R9 1.83039 0.00025 -0.00121 0.00070 -0.00051 1.82988 R10 2.08813 -0.00038 0.00137 -0.00017 0.00120 2.08933 R11 2.08142 0.00012 0.00099 -0.00047 0.00052 2.08194 A1 2.11471 -0.00029 0.00089 0.00087 0.00174 2.11646 A2 2.10907 0.00006 0.00437 0.00326 0.00762 2.11668 A3 2.05922 0.00022 -0.00530 -0.00432 -0.00965 2.04957 A4 1.88850 0.00070 -0.00388 0.00498 0.00111 1.88962 A5 1.96592 -0.00020 -0.00248 0.00149 -0.00100 1.96492 A6 1.87482 -0.00027 -0.00252 -0.00507 -0.00757 1.86725 A7 1.90608 -0.00019 0.00195 0.00378 0.00566 1.91173 A8 1.93774 -0.00025 0.00491 -0.00233 0.00250 1.94024 A9 1.89118 0.00021 0.00231 -0.00307 -0.00088 1.89030 A10 1.85779 -0.00077 0.00134 -0.00225 -0.00091 1.85688 A11 1.88836 -0.00053 0.00414 0.00091 0.00505 1.89341 A12 1.88953 0.00026 -0.00213 0.00206 -0.00005 1.88949 A13 1.89430 -0.00003 -0.00197 0.00363 0.00167 1.89597 A14 1.89151 0.00012 -0.00049 -0.00231 -0.00279 1.88873 A15 1.94861 -0.00029 0.00253 -0.00217 0.00030 1.94892 A16 1.95477 -0.00001 0.00350 0.00043 0.00387 1.95864 A17 1.88354 -0.00003 -0.00143 -0.00155 -0.00312 1.88041 D1 0.94826 -0.00108 -0.00660 -0.09507 -0.10168 0.84658 D2 3.05707 -0.00098 -0.00846 -0.08599 -0.09445 2.96263 D3 -1.14497 -0.00102 -0.00882 -0.09221 -0.10102 -1.24600 D4 -2.17284 -0.00085 -0.00450 -0.08498 -0.08948 -2.26232 D5 -0.06403 -0.00074 -0.00636 -0.07590 -0.08225 -0.14628 D6 2.01711 -0.00078 -0.00672 -0.08212 -0.08883 1.92828 D7 -0.93867 0.00043 0.00987 0.05150 0.06140 -0.87728 D8 -3.08428 0.00036 0.01413 0.04421 0.05841 -3.02587 D9 1.11463 0.00038 0.00736 0.04703 0.05431 1.16894 D10 2.88520 -0.00044 -0.05146 -0.00068 -0.05214 2.83306 D11 0.76714 -0.00022 -0.05204 -0.00143 -0.05346 0.71368 D12 -1.27413 -0.00023 -0.04884 -0.00030 -0.04914 -1.32327 D13 -1.29926 0.00018 -0.05663 0.00916 -0.04749 -1.34675 D14 2.86586 0.00040 -0.05720 0.00841 -0.04881 2.81706 D15 0.82459 0.00039 -0.05400 0.00954 -0.04449 0.78010 D16 0.81360 -0.00012 -0.04832 0.00672 -0.04158 0.77202 D17 -1.30446 0.00010 -0.04890 0.00597 -0.04290 -1.34736 D18 2.93745 0.00009 -0.04570 0.00710 -0.03859 2.89887 D19 3.08656 -0.00014 -0.00083 -0.03146 -0.03229 3.05426 D20 -1.11246 -0.00019 -0.00300 -0.02696 -0.03009 -1.14254 D21 1.00211 -0.00045 -0.00109 -0.03020 -0.03116 0.97094 Item Value Threshold Converged? Maximum Force 0.001269 0.000450 NO RMS Force 0.000509 0.000300 NO Maximum Displacement 0.184222 0.001800 NO RMS Displacement 0.043411 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208019 0.000000 3 C 2.400672 1.540309 0.000000 4 O 2.803485 2.398846 1.418513 0.000000 5 O 4.754847 3.737120 2.374682 2.951717 0.000000 6 C 3.664987 2.542815 1.516416 2.397957 1.413086 7 H 2.030223 1.120921 2.284697 3.281799 4.012096 8 H 2.771938 2.141113 1.103823 2.088398 2.490144 9 H 2.404190 2.449216 1.932752 0.972142 3.811655 10 H 5.551879 4.463413 3.220422 3.761427 0.968332 11 H 3.831040 2.631457 2.143165 3.321732 2.091115 12 H 3.963685 2.898670 2.134898 2.519165 2.094790 6 7 8 9 10 6 C 0.000000 7 H 2.675510 0.000000 8 H 2.137625 2.915427 0.000000 9 H 3.224845 3.490761 2.356370 0.000000 10 H 1.949904 4.555533 3.422239 4.672450 0.000000 11 H 1.105624 2.358438 2.573217 4.023833 2.375906 12 H 1.101714 2.908830 3.032426 3.402624 2.322023 11 12 11 H 0.000000 12 H 1.782826 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.420890 -0.223666 -0.161190 2 6 0 -1.329998 -0.691487 0.063328 3 6 0 -0.043077 0.094439 -0.250844 4 8 0 -0.180420 1.402820 0.279680 5 8 0 2.327003 -0.030116 -0.330367 6 6 0 1.195476 -0.560506 0.329287 7 1 0 -1.215966 -1.700599 0.537832 8 1 0 0.059873 0.118628 -1.349589 9 1 0 -1.036788 1.738110 -0.035399 10 1 0 3.122883 -0.386274 0.090815 11 1 0 1.115889 -1.654146 0.187794 12 1 0 1.214160 -0.362701 1.412938 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3547207 2.0716044 1.7715346 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 240.8273404590 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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) 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) 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) = -343.548193575 A.U. after 13 cycles Convg = 0.8483D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004336292 RMS 0.001179440 Step number 5 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.40D+00 RLast= 2.93D-01 DXMaxT set to 8.78D-01 Eigenvalues --- 0.00051 0.00442 0.01370 0.01398 0.02305 Eigenvalues --- 0.05108 0.05400 0.05854 0.06170 0.08489 Eigenvalues --- 0.11357 0.13774 0.16012 0.16149 0.16838 Eigenvalues --- 0.18438 0.19941 0.22216 0.22531 0.28288 Eigenvalues --- 0.34395 0.34585 0.34657 0.40531 0.41225 Eigenvalues --- 0.45366 0.51182 0.51249 0.59704 1.15782 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.681 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.76764 -1.76764 Cosine: 0.999 > 0.970 Length: 1.120 GDIIS step was calculated using 2 of the last 5 vectors. Maximum step size ( 0.878) exceeded in Quadratic search. -- Step size scaled by 0.405 Iteration 1 RMS(Cart)= 0.10044941 RMS(Int)= 0.03754829 Iteration 2 RMS(Cart)= 0.03823792 RMS(Int)= 0.00176171 Iteration 3 RMS(Cart)= 0.00177436 RMS(Int)= 0.00009483 Iteration 4 RMS(Cart)= 0.00000366 RMS(Int)= 0.00009479 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009479 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28283 0.00401 -0.00504 -0.01141 -0.01645 2.26637 R2 2.91076 -0.00315 0.01210 0.03007 0.04217 2.95294 R3 2.11823 -0.00434 0.00868 0.02129 0.02998 2.14821 R4 2.68060 -0.00042 -0.00510 -0.01502 -0.02012 2.66048 R5 2.86561 0.00102 0.00066 0.00327 0.00393 2.86954 R6 2.08592 0.00054 0.00097 0.00392 0.00489 2.09082 R7 1.83708 0.00064 0.00006 0.00082 0.00089 1.83797 R8 2.67034 0.00185 -0.00412 -0.00893 -0.01305 2.65730 R9 1.82988 0.00043 -0.00037 -0.00085 -0.00121 1.82867 R10 2.08933 -0.00057 0.00086 0.00207 0.00293 2.09225 R11 2.08194 -0.00013 0.00037 0.00075 0.00112 2.08306 A1 2.11646 -0.00087 0.00125 0.00173 0.00265 2.11910 A2 2.11668 -0.00054 0.00545 0.01446 0.01958 2.13626 A3 2.04957 0.00144 -0.00690 -0.01460 -0.02184 2.02773 A4 1.88962 0.00093 0.00080 0.00487 0.00563 1.89524 A5 1.96492 -0.00008 -0.00072 -0.00181 -0.00268 1.96224 A6 1.86725 -0.00017 -0.00542 -0.01764 -0.02313 1.84413 A7 1.91173 -0.00029 0.00405 0.01362 0.01761 1.92934 A8 1.94024 -0.00037 0.00179 0.00449 0.00628 1.94652 A9 1.89030 -0.00003 -0.00063 -0.00412 -0.00495 1.88535 A10 1.85688 -0.00078 -0.00065 -0.00269 -0.00334 1.85354 A11 1.89341 -0.00105 0.00362 0.00813 0.01174 1.90515 A12 1.88949 0.00041 -0.00003 0.00024 0.00020 1.88969 A13 1.89597 0.00000 0.00119 0.00335 0.00454 1.90050 A14 1.88873 0.00013 -0.00199 -0.00512 -0.00711 1.88161 A15 1.94892 -0.00036 0.00022 -0.00006 0.00015 1.94907 A16 1.95864 -0.00029 0.00277 0.00648 0.00925 1.96789 A17 1.88041 0.00013 -0.00224 -0.00508 -0.00731 1.87310 D1 0.84658 -0.00070 -0.07276 -0.21120 -0.28396 0.56262 D2 2.96263 -0.00048 -0.06759 -0.19190 -0.25955 2.70307 D3 -1.24600 -0.00067 -0.07229 -0.20935 -0.28158 -1.52758 D4 -2.26232 -0.00167 -0.06403 -0.26655 -0.33058 -2.59290 D5 -0.14628 -0.00144 -0.05886 -0.24724 -0.30617 -0.45245 D6 1.92828 -0.00164 -0.06357 -0.26469 -0.32820 1.60008 D7 -0.87728 0.00047 0.04394 0.14800 0.19201 -0.68527 D8 -3.02587 0.00015 0.04180 0.13860 0.18038 -2.84550 D9 1.16894 0.00061 0.03886 0.13208 0.17089 1.33982 D10 2.83306 -0.00033 -0.03731 -0.08784 -0.12515 2.70791 D11 0.71368 -0.00013 -0.03826 -0.08990 -0.12816 0.58552 D12 -1.32327 -0.00036 -0.03517 -0.08291 -0.11808 -1.44135 D13 -1.34675 0.00060 -0.03398 -0.07344 -0.10741 -1.45416 D14 2.81706 0.00079 -0.03493 -0.07550 -0.11042 2.70664 D15 0.78010 0.00057 -0.03184 -0.06851 -0.10034 0.67976 D16 0.77202 -0.00005 -0.02976 -0.06228 -0.09204 0.67998 D17 -1.34736 0.00015 -0.03070 -0.06434 -0.09505 -1.44241 D18 2.89887 -0.00008 -0.02761 -0.05735 -0.08497 2.81390 D19 3.05426 -0.00015 -0.02311 -0.07044 -0.09355 2.96071 D20 -1.14254 -0.00011 -0.02153 -0.06619 -0.08772 -1.23027 D21 0.97094 -0.00040 -0.02230 -0.06819 -0.09050 0.88045 Item Value Threshold Converged? Maximum Force 0.004336 0.000450 NO RMS Force 0.001179 0.000300 NO Maximum Displacement 0.576609 0.001800 NO RMS Displacement 0.129212 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.199312 0.000000 3 C 2.415335 1.562626 0.000000 4 O 2.732980 2.413820 1.407868 0.000000 5 O 4.755522 3.728327 2.371086 3.021656 0.000000 6 C 3.643616 2.560896 1.518493 2.405888 1.406181 7 H 2.047347 1.136784 2.302510 3.385180 3.956997 8 H 2.875862 2.144610 1.106412 2.085525 2.450055 9 H 2.251389 2.380083 1.921488 0.972611 3.902951 10 H 5.543687 4.473626 3.216685 3.789565 0.967689 11 H 3.793723 2.603458 2.149490 3.310864 2.086416 12 H 3.911333 2.967783 2.131842 2.491637 2.095557 6 7 8 9 10 6 C 0.000000 7 H 2.724588 0.000000 8 H 2.137655 2.796846 0.000000 9 H 3.213730 3.489271 2.416536 0.000000 10 H 1.951116 4.559123 3.400875 4.718050 0.000000 11 H 1.107172 2.288066 2.616725 3.976954 2.411243 12 H 1.102306 3.152448 3.021618 3.333711 2.303946 11 12 11 H 0.000000 12 H 1.779779 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.404797 -0.233268 -0.053992 2 6 0 -1.315301 -0.733630 -0.022591 3 6 0 -0.023916 0.110373 -0.271151 4 8 0 -0.241229 1.415510 0.209975 5 8 0 2.340332 -0.063304 -0.318287 6 6 0 1.202632 -0.501197 0.382595 7 1 0 -1.159716 -1.842481 0.173676 8 1 0 0.132015 0.102170 -1.366489 9 1 0 -1.158245 1.641265 -0.022592 10 1 0 3.133482 -0.308199 0.179067 11 1 0 1.108209 -1.604116 0.360612 12 1 0 1.209316 -0.193419 1.441041 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3484110 2.0750702 1.7678508 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 240.9260159895 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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) 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) 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) = -343.549765078 A.U. after 15 cycles Convg = 0.3223D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.015480511 RMS 0.003647572 Step number 6 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.84D-01 RLast= 8.78D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00059 0.00400 0.01374 0.01407 0.02690 Eigenvalues --- 0.05114 0.05389 0.05796 0.06173 0.08472 Eigenvalues --- 0.11343 0.13778 0.16038 0.16149 0.16813 Eigenvalues --- 0.18485 0.20152 0.22191 0.22548 0.28265 Eigenvalues --- 0.34426 0.34588 0.34661 0.40971 0.41247 Eigenvalues --- 0.46068 0.51203 0.51256 0.66297 1.45661 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.84899 -2.07623 1.22723 Cosine: 0.921 > 0.840 Length: 1.178 GDIIS step was calculated using 3 of the last 6 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.608 Iteration 1 RMS(Cart)= 0.09461570 RMS(Int)= 0.05620420 Iteration 2 RMS(Cart)= 0.05705689 RMS(Int)= 0.00351409 Iteration 3 RMS(Cart)= 0.00368796 RMS(Int)= 0.00012295 Iteration 4 RMS(Cart)= 0.00001243 RMS(Int)= 0.00012249 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012249 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.26637 0.01548 -0.00323 -0.00456 -0.00779 2.25858 R2 2.95294 -0.01265 0.00915 0.01481 0.02396 2.97690 R3 2.14821 -0.01257 0.00642 0.00976 0.01618 2.16439 R4 2.66048 0.00185 -0.00507 -0.01368 -0.01875 2.64174 R5 2.86954 0.00132 0.00134 0.00618 0.00752 2.87706 R6 2.09082 0.00045 0.00151 0.00362 0.00513 2.09595 R7 1.83797 0.00149 0.00039 0.00245 0.00284 1.84080 R8 2.65730 0.00662 -0.00244 -0.00252 -0.00496 2.65233 R9 1.82867 0.00084 -0.00025 -0.00011 -0.00035 1.82831 R10 2.09225 -0.00100 0.00062 0.00115 0.00177 2.09402 R11 2.08306 -0.00088 0.00019 -0.00095 -0.00076 2.08230 A1 2.11910 -0.00133 0.00007 0.00221 0.00189 2.12099 A2 2.13626 -0.00155 0.00442 0.01306 0.01709 2.15335 A3 2.02773 0.00288 -0.00407 -0.01451 -0.01897 2.00876 A4 1.89524 0.00127 0.00207 0.00778 0.00973 1.90497 A5 1.96224 0.00050 -0.00064 0.00010 -0.00083 1.96141 A6 1.84413 -0.00045 -0.00629 -0.02614 -0.03254 1.81159 A7 1.92934 -0.00070 0.00487 0.01543 0.02018 1.94952 A8 1.94652 -0.00021 0.00138 0.00833 0.00980 1.95632 A9 1.88535 -0.00040 -0.00190 -0.00718 -0.00934 1.87601 A10 1.85354 -0.00044 -0.00104 -0.00111 -0.00215 1.85139 A11 1.90515 -0.00222 0.00229 0.00387 0.00616 1.91131 A12 1.88969 0.00081 0.00014 0.00157 0.00171 1.89140 A13 1.90050 0.00022 0.00110 0.00631 0.00741 1.90792 A14 1.88161 0.00007 -0.00159 -0.00604 -0.00763 1.87399 A15 1.94907 -0.00067 -0.00015 -0.00223 -0.00240 1.94667 A16 1.96789 -0.00091 0.00189 0.00244 0.00433 1.97223 A17 1.87310 0.00052 -0.00144 -0.00200 -0.00343 1.86967 D1 0.56262 -0.00110 -0.07069 -0.30871 -0.37942 0.18320 D2 2.70307 -0.00077 -0.06349 -0.28357 -0.34714 2.35593 D3 -1.52758 -0.00126 -0.06995 -0.30817 -0.37802 -1.90560 D4 -2.59290 -0.00160 -0.10385 -0.24807 -0.35194 -2.94484 D5 -0.45245 -0.00127 -0.09665 -0.22293 -0.31966 -0.77212 D6 1.60008 -0.00176 -0.10311 -0.24754 -0.35054 1.24954 D7 -0.68527 0.00090 0.05329 0.18912 0.24255 -0.44272 D8 -2.84550 -0.00013 0.04951 0.17363 0.22310 -2.62240 D9 1.33982 0.00100 0.04768 0.16677 0.21437 1.55419 D10 2.70791 -0.00023 -0.02569 -0.07772 -0.10342 2.60450 D11 0.58552 -0.00004 -0.02626 -0.07974 -0.10601 0.47951 D12 -1.44135 -0.00081 -0.02428 -0.07744 -0.10171 -1.54307 D13 -1.45416 0.00124 -0.02001 -0.05665 -0.07661 -1.53077 D14 2.70664 0.00143 -0.02057 -0.05866 -0.07920 2.62744 D15 0.67976 0.00066 -0.01859 -0.05636 -0.07491 0.60486 D16 0.67998 0.00028 -0.01648 -0.04142 -0.05793 0.62205 D17 -1.44241 0.00048 -0.01705 -0.04343 -0.06053 -1.50294 D18 2.81390 -0.00029 -0.01506 -0.04113 -0.05623 2.75767 D19 2.96071 -0.00016 -0.02419 -0.07184 -0.09602 2.86469 D20 -1.23027 0.00022 -0.02283 -0.06437 -0.08720 -1.31747 D21 0.88045 -0.00023 -0.02345 -0.06685 -0.09031 0.79014 Item Value Threshold Converged? Maximum Force 0.015481 0.000450 NO RMS Force 0.003648 0.000300 NO Maximum Displacement 0.546151 0.001800 NO RMS Displacement 0.141237 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.195188 0.000000 3 C 2.424644 1.575306 0.000000 4 O 2.684202 2.424962 1.397947 0.000000 5 O 4.736445 3.715844 2.373753 3.079212 0.000000 6 C 3.574289 2.574082 1.522474 2.417855 1.403554 7 H 2.060708 1.145345 2.307330 3.443080 3.919904 8 H 2.999019 2.131918 1.109128 2.085793 2.425736 9 H 2.136892 2.311928 1.912423 0.974111 3.973074 10 H 5.494180 4.479252 3.212915 3.805953 0.967502 11 H 3.694701 2.589716 2.159144 3.306697 2.083200 12 H 3.789886 3.025158 2.129294 2.480895 2.095894 6 7 8 9 10 6 C 0.000000 7 H 2.817608 0.000000 8 H 2.136103 2.634132 0.000000 9 H 3.186221 3.445949 2.499343 0.000000 10 H 1.952706 4.603891 3.383861 4.736049 0.000000 11 H 1.108109 2.365334 2.645981 3.911319 2.444281 12 H 1.101905 3.407770 3.010187 3.248696 2.283021 11 12 11 H 0.000000 12 H 1.777965 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.367082 -0.260287 0.103728 2 6 0 -1.305397 -0.750170 -0.143885 3 6 0 -0.009832 0.130895 -0.307670 4 8 0 -0.286141 1.435160 0.112809 5 8 0 2.351850 -0.105609 -0.272658 6 6 0 1.187106 -0.455971 0.427758 7 1 0 -1.144653 -1.877632 -0.265567 8 1 0 0.208831 0.080352 -1.393854 9 1 0 -1.246396 1.556349 0.002736 10 1 0 3.123799 -0.245593 0.293521 11 1 0 1.070471 -1.555629 0.498856 12 1 0 1.167675 -0.060480 1.456060 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1927785 2.0917012 1.7787894 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 241.0928039355 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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) 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) 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) = -343.550599203 A.U. after 15 cycles Convg = 0.3480D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.021644825 RMS 0.005140204 Step number 7 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.98D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00226 0.00380 0.01403 0.01530 0.02811 Eigenvalues --- 0.05166 0.05382 0.05749 0.06161 0.08578 Eigenvalues --- 0.11351 0.13789 0.16042 0.16193 0.16747 Eigenvalues --- 0.18542 0.20495 0.22233 0.22653 0.28215 Eigenvalues --- 0.34439 0.34579 0.34659 0.40745 0.41327 Eigenvalues --- 0.45790 0.51212 0.51279 0.57426 1.15502 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.67620 0.32380 Cosine: 0.995 > 0.970 Length: 1.005 GDIIS step was calculated using 2 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.03719130 RMS(Int)= 0.00081556 Iteration 2 RMS(Cart)= 0.00091040 RMS(Int)= 0.00003095 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00003095 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.25858 0.02164 0.00252 0.00981 0.01233 2.27091 R2 2.97690 -0.01902 -0.00776 -0.02219 -0.02995 2.94695 R3 2.16439 -0.01726 -0.00524 -0.01737 -0.02260 2.14178 R4 2.64174 0.00409 0.00607 -0.00030 0.00577 2.64751 R5 2.87706 0.00146 -0.00244 0.00800 0.00557 2.88263 R6 2.09595 -0.00005 -0.00166 0.00068 -0.00098 2.09496 R7 1.84080 0.00112 -0.00092 0.00189 0.00097 1.84178 R8 2.65233 0.00871 0.00161 0.00870 0.01031 2.66264 R9 1.82831 0.00079 0.00011 0.00105 0.00117 1.82948 R10 2.09402 -0.00128 -0.00057 -0.00246 -0.00304 2.09099 R11 2.08230 -0.00128 0.00025 -0.00179 -0.00155 2.08075 A1 2.12099 0.00025 -0.00061 0.00396 0.00333 2.12432 A2 2.15335 -0.00290 -0.00553 -0.00379 -0.00934 2.14401 A3 2.00876 0.00269 0.00614 -0.00004 0.00608 2.01484 A4 1.90497 0.00169 -0.00315 0.00701 0.00383 1.90880 A5 1.96141 -0.00113 0.00027 -0.00734 -0.00698 1.95443 A6 1.81159 0.00117 0.01054 -0.00057 0.00998 1.82157 A7 1.94952 -0.00097 -0.00653 -0.00166 -0.00816 1.94136 A8 1.95632 0.00001 -0.00317 0.00685 0.00361 1.95993 A9 1.87601 -0.00067 0.00302 -0.00432 -0.00118 1.87483 A10 1.85139 0.00101 0.00070 0.00187 0.00257 1.85396 A11 1.91131 -0.00301 -0.00200 -0.01050 -0.01250 1.89882 A12 1.89140 0.00050 -0.00055 0.00126 0.00071 1.89211 A13 1.90792 0.00053 -0.00240 0.00290 0.00049 1.90841 A14 1.87399 -0.00002 0.00247 0.00077 0.00324 1.87722 A15 1.94667 -0.00068 0.00078 -0.00599 -0.00521 1.94146 A16 1.97223 -0.00091 -0.00140 -0.00197 -0.00338 1.96885 A17 1.86967 0.00064 0.00111 0.00343 0.00452 1.87419 D1 0.18320 0.00251 0.12285 -0.06438 0.05851 0.24171 D2 2.35593 0.00171 0.11240 -0.06651 0.04592 2.40185 D3 -1.90560 0.00107 0.12240 -0.07541 0.04693 -1.85866 D4 -2.94484 -0.00096 0.11396 -0.07468 0.03931 -2.90553 D5 -0.77212 -0.00176 0.10351 -0.07681 0.02672 -0.74539 D6 1.24954 -0.00240 0.11350 -0.08571 0.02774 1.27728 D7 -0.44272 -0.00007 -0.07854 0.10760 0.02901 -0.41371 D8 -2.62240 0.00083 -0.07224 0.11309 0.04087 -2.58153 D9 1.55419 0.00237 -0.06941 0.11501 0.04564 1.59983 D10 2.60450 0.00056 0.03349 0.03251 0.06598 2.67047 D11 0.47951 0.00076 0.03433 0.03729 0.07160 0.55111 D12 -1.54307 -0.00026 0.03293 0.03133 0.06424 -1.47883 D13 -1.53077 0.00121 0.02481 0.03502 0.05982 -1.47094 D14 2.62744 0.00140 0.02565 0.03979 0.06545 2.69288 D15 0.60486 0.00039 0.02425 0.03383 0.05809 0.66294 D16 0.62205 0.00014 0.01876 0.03958 0.05835 0.68039 D17 -1.50294 0.00034 0.01960 0.04435 0.06397 -1.43897 D18 2.75767 -0.00068 0.01821 0.03839 0.05661 2.81428 D19 2.86469 -0.00015 0.03109 -0.01740 0.01369 2.87838 D20 -1.31747 0.00042 0.02824 -0.01668 0.01155 -1.30591 D21 0.79014 0.00010 0.02924 -0.01800 0.01125 0.80139 Item Value Threshold Converged? Maximum Force 0.021645 0.000450 NO RMS Force 0.005140 0.000300 NO Maximum Displacement 0.119053 0.001800 NO RMS Displacement 0.037078 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201715 0.000000 3 C 2.417918 1.559458 0.000000 4 O 2.687249 2.417374 1.401001 0.000000 5 O 4.744625 3.721188 2.381127 3.046943 0.000000 6 C 3.579325 2.557257 1.525421 2.416106 1.409008 7 H 2.050854 1.133383 2.288025 3.424867 3.940073 8 H 2.984009 2.125780 1.108606 2.090529 2.451158 9 H 2.128184 2.305852 1.917212 0.974627 3.953383 10 H 5.494530 4.469476 3.216846 3.780231 0.968120 11 H 3.729633 2.595657 2.160885 3.317964 2.083064 12 H 3.777460 2.978955 2.133689 2.497843 2.097722 6 7 8 9 10 6 C 0.000000 7 H 2.787658 0.000000 8 H 2.137389 2.637040 0.000000 9 H 3.178990 3.429368 2.523489 0.000000 10 H 1.949742 4.599060 3.405803 4.713358 0.000000 11 H 1.106502 2.351240 2.619904 3.921524 2.431143 12 H 1.101085 3.327674 3.019532 3.236785 2.277830 11 12 11 H 0.000000 12 H 1.778971 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.374631 -0.240728 0.091107 2 6 0 -1.304928 -0.742347 -0.128509 3 6 0 -0.018351 0.118971 -0.314955 4 8 0 -0.267552 1.426787 0.121301 5 8 0 2.354030 -0.077940 -0.262061 6 6 0 1.182403 -0.484702 0.406623 7 1 0 -1.158496 -1.862481 -0.220233 8 1 0 0.189616 0.070925 -1.402820 9 1 0 -1.231972 1.554448 0.062186 10 1 0 3.115502 -0.249285 0.310701 11 1 0 1.088305 -1.587158 0.415700 12 1 0 1.147525 -0.142939 1.452745 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3001427 2.0918286 1.7792415 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 241.1924227640 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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) 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) 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) = -343.552218192 A.U. after 13 cycles Convg = 0.3085D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.014259557 RMS 0.003410841 Step number 8 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.61D+00 RLast= 2.32D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00258 0.00298 0.01382 0.01503 0.02824 Eigenvalues --- 0.05264 0.05384 0.05947 0.06060 0.08394 Eigenvalues --- 0.11382 0.13796 0.15740 0.16140 0.16497 Eigenvalues --- 0.18412 0.20171 0.22210 0.23120 0.27552 Eigenvalues --- 0.28621 0.34458 0.34625 0.34674 0.41361 Eigenvalues --- 0.43031 0.47249 0.51228 0.51317 0.99588 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the redundancy. E 1 DIIS coeff's: 2.56052 -1.56052 Cosine: 0.995 > 0.970 Length: 1.005 GDIIS step was calculated using 2 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.09487794 RMS(Int)= 0.02353619 Iteration 2 RMS(Cart)= 0.02087516 RMS(Int)= 0.00108615 Iteration 3 RMS(Cart)= 0.00101405 RMS(Int)= 0.00013815 Iteration 4 RMS(Cart)= 0.00000156 RMS(Int)= 0.00013815 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013815 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27091 0.01247 0.01925 0.00495 0.02419 2.29511 R2 2.94695 -0.01426 -0.04674 -0.03404 -0.08077 2.86618 R3 2.14178 -0.01190 -0.03527 -0.01874 -0.05401 2.08777 R4 2.64751 0.00185 0.00901 -0.01019 -0.00119 2.64632 R5 2.88263 -0.00012 0.00869 0.00357 0.01226 2.89489 R6 2.09496 0.00017 -0.00154 0.00280 0.00126 2.09622 R7 1.84178 0.00100 0.00152 0.00341 0.00493 1.84671 R8 2.66264 0.00533 0.01608 0.00545 0.02153 2.68417 R9 1.82948 0.00037 0.00182 -0.00002 0.00181 1.83129 R10 2.09099 -0.00059 -0.00474 -0.00072 -0.00546 2.08553 R11 2.08075 -0.00085 -0.00242 -0.00234 -0.00476 2.07599 A1 2.12432 -0.00114 0.00519 -0.00240 0.00233 2.12665 A2 2.14401 -0.00192 -0.01458 -0.00253 -0.01758 2.12643 A3 2.01484 0.00305 0.00949 0.00483 0.01385 2.02869 A4 1.90880 0.00092 0.00598 0.01299 0.01884 1.92764 A5 1.95443 -0.00039 -0.01090 -0.00535 -0.01626 1.93817 A6 1.82157 0.00081 0.01558 -0.00130 0.01409 1.83566 A7 1.94136 0.00004 -0.01274 0.01526 0.00257 1.94393 A8 1.95993 -0.00073 0.00563 -0.01127 -0.00589 1.95404 A9 1.87483 -0.00066 -0.00185 -0.01226 -0.01404 1.86078 A10 1.85396 -0.00065 0.00401 -0.01344 -0.00943 1.84453 A11 1.89882 -0.00135 -0.01950 -0.00131 -0.02081 1.87801 A12 1.89211 -0.00034 0.00111 -0.00885 -0.00777 1.88434 A13 1.90841 0.00035 0.00076 0.00591 0.00661 1.91502 A14 1.87722 0.00010 0.00505 -0.00217 0.00279 1.88002 A15 1.94146 -0.00004 -0.00812 -0.00046 -0.00857 1.93289 A16 1.96885 -0.00060 -0.00527 -0.00488 -0.01016 1.95868 A17 1.87419 0.00057 0.00706 0.01085 0.01781 1.89201 D1 0.24171 0.00046 0.09130 -0.21086 -0.11941 0.12230 D2 2.40185 0.00091 0.07166 -0.18565 -0.11398 2.28787 D3 -1.85866 0.00040 0.07324 -0.20344 -0.13038 -1.98905 D4 -2.90553 -0.00157 0.06134 -0.23140 -0.16990 -3.07543 D5 -0.74539 -0.00113 0.04170 -0.20620 -0.16447 -0.90986 D6 1.27728 -0.00163 0.04328 -0.22399 -0.18087 1.09641 D7 -0.41371 0.00033 0.04527 0.23057 0.27589 -0.13782 D8 -2.58153 0.00015 0.06378 0.21768 0.28145 -2.30008 D9 1.59983 0.00147 0.07122 0.23046 0.30164 1.90147 D10 2.67047 0.00043 0.10296 0.04852 0.15150 2.82197 D11 0.55111 0.00048 0.11173 0.05096 0.16275 0.71386 D12 -1.47883 -0.00043 0.10025 0.03619 0.13643 -1.34239 D13 -1.47094 0.00138 0.09336 0.07264 0.16601 -1.30493 D14 2.69288 0.00142 0.10213 0.07508 0.17726 2.87015 D15 0.66294 0.00051 0.09064 0.06031 0.15094 0.81389 D16 0.68039 0.00006 0.09105 0.06001 0.15101 0.83140 D17 -1.43897 0.00010 0.09983 0.06245 0.16226 -1.27671 D18 2.81428 -0.00081 0.08834 0.04768 0.13594 2.95022 D19 2.87838 -0.00016 0.02136 -0.05036 -0.02900 2.84938 D20 -1.30591 0.00003 0.01803 -0.04904 -0.03098 -1.33689 D21 0.80139 0.00031 0.01756 -0.03878 -0.02126 0.78014 Item Value Threshold Converged? Maximum Force 0.014260 0.000450 NO RMS Force 0.003411 0.000300 NO Maximum Displacement 0.265048 0.001800 NO RMS Displacement 0.101029 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214518 0.000000 3 C 2.391543 1.516715 0.000000 4 O 2.665363 2.396944 1.400373 0.000000 5 O 4.708886 3.712773 2.388832 2.958545 0.000000 6 C 3.518398 2.513204 1.531910 2.423181 1.420400 7 H 2.027609 1.104802 2.236630 3.394146 4.000832 8 H 3.016659 2.100422 1.109272 2.086445 2.500228 9 H 2.054994 2.251951 1.912046 0.977235 3.865771 10 H 5.417516 4.436107 3.214501 3.695560 0.969076 11 H 3.750294 2.618777 2.169277 3.349816 2.084723 12 H 3.623181 2.870674 2.139596 2.563233 2.098756 6 7 8 9 10 6 C 0.000000 7 H 2.795762 0.000000 8 H 2.132844 2.535398 0.000000 9 H 3.106499 3.351659 2.625990 0.000000 10 H 1.946570 4.656454 3.446478 4.584398 0.000000 11 H 1.103614 2.437756 2.550313 3.892362 2.429997 12 H 1.098567 3.279297 3.029241 3.116235 2.254878 11 12 11 H 0.000000 12 H 1.786158 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.347089 -0.198863 -0.176656 2 6 0 1.303354 -0.714040 0.170135 3 6 0 0.034873 0.095861 0.358389 4 8 0 0.228091 1.414508 -0.071590 5 8 0 -2.344639 -0.023667 0.184738 6 6 0 -1.147931 -0.558805 -0.362120 7 1 0 1.238271 -1.788460 0.419079 8 1 0 -0.185762 0.041732 1.444149 9 1 0 1.183021 1.492383 -0.264027 10 1 0 -3.064330 -0.224705 -0.432301 11 1 0 -1.109540 -1.652923 -0.222847 12 1 0 -1.047767 -0.341937 -1.434400 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4065058 2.1317401 1.8128349 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 242.3310661949 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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) 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) 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) = -343.554279025 A.U. after 15 cycles Convg = 0.3881D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002603047 RMS 0.000854445 Step number 9 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 7.82D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00258 0.00281 0.01380 0.01524 0.02946 Eigenvalues --- 0.05346 0.05435 0.05782 0.06003 0.08283 Eigenvalues --- 0.11370 0.13763 0.15426 0.16190 0.16464 Eigenvalues --- 0.18411 0.20266 0.22226 0.22890 0.28515 Eigenvalues --- 0.29915 0.34496 0.34617 0.34670 0.41431 Eigenvalues --- 0.43291 0.47787 0.51237 0.51315 1.00263 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.011 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.07839 -0.46077 0.38620 -0.00382 Cosine: 0.960 > 0.710 Length: 1.174 GDIIS step was calculated using 4 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.01804764 RMS(Int)= 0.00026505 Iteration 2 RMS(Cart)= 0.00025955 RMS(Int)= 0.00008500 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008500 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.29511 -0.00158 -0.00285 0.00352 0.00068 2.29578 R2 2.86618 0.00095 0.00521 -0.00677 -0.00156 2.86462 R3 2.08777 0.00260 0.00447 -0.00227 0.00220 2.08998 R4 2.64632 0.00094 -0.00237 0.00568 0.00331 2.64963 R5 2.89489 -0.00070 -0.00114 0.00061 -0.00053 2.89436 R6 2.09622 -0.00048 0.00049 -0.00212 -0.00162 2.09460 R7 1.84671 -0.00002 0.00002 0.00001 0.00004 1.84675 R8 2.68417 -0.00133 -0.00227 0.00061 -0.00167 2.68250 R9 1.83129 -0.00032 -0.00031 -0.00019 -0.00049 1.83080 R10 2.08553 0.00042 0.00074 0.00010 0.00084 2.08637 R11 2.07599 0.00044 0.00022 0.00074 0.00096 2.07695 A1 2.12665 -0.00123 -0.00108 -0.00218 -0.00359 2.12306 A2 2.12643 -0.00080 0.00226 -0.00953 -0.00759 2.11884 A3 2.02869 0.00211 -0.00131 0.01422 0.01258 2.04128 A4 1.92764 0.00013 0.00005 0.00512 0.00520 1.93284 A5 1.93817 0.00008 0.00139 0.00200 0.00332 1.94149 A6 1.83566 0.00062 -0.00284 0.01302 0.01024 1.84590 A7 1.94393 0.00071 0.00340 0.00119 0.00453 1.94846 A8 1.95404 -0.00123 -0.00180 -0.01606 -0.01778 1.93626 A9 1.86078 -0.00035 -0.00068 -0.00518 -0.00593 1.85485 A10 1.84453 -0.00040 -0.00173 0.00255 0.00082 1.84535 A11 1.87801 0.00137 0.00317 0.00365 0.00682 1.88483 A12 1.88434 -0.00089 -0.00087 -0.00260 -0.00348 1.88086 A13 1.91502 -0.00013 0.00036 -0.00068 -0.00031 1.91471 A14 1.88002 0.00054 -0.00105 0.00457 0.00352 1.88354 A15 1.93289 0.00065 0.00131 0.00215 0.00346 1.93635 A16 1.95868 -0.00008 0.00051 -0.00437 -0.00387 1.95482 A17 1.89201 -0.00010 -0.00035 0.00102 0.00070 1.89271 D1 0.12230 -0.00180 -0.03318 -0.02111 -0.05434 0.06796 D2 2.28787 -0.00074 -0.02782 -0.01449 -0.04231 2.24556 D3 -1.98905 -0.00077 -0.02961 -0.01244 -0.04200 -2.03104 D4 -3.07543 -0.00026 -0.02969 0.02842 -0.00132 -3.07675 D5 -0.90986 0.00081 -0.02433 0.03504 0.01070 -0.89916 D6 1.09641 0.00078 -0.02612 0.03709 0.01102 1.10743 D7 -0.13782 0.00002 0.01146 -0.00585 0.00568 -0.13214 D8 -2.30008 -0.00069 0.00729 -0.01297 -0.00570 -2.30578 D9 1.90147 0.00010 0.00701 0.00364 0.01062 1.91208 D10 2.82197 0.00015 -0.01375 0.03404 0.02029 2.84227 D11 0.71386 -0.00002 -0.01503 0.03341 0.01839 0.73225 D12 -1.34239 -0.00014 -0.01426 0.02994 0.01569 -1.32670 D13 -1.30493 0.00089 -0.01015 0.04297 0.03281 -1.27212 D14 2.87015 0.00072 -0.01143 0.04235 0.03090 2.90105 D15 0.81389 0.00060 -0.01066 0.03888 0.02821 0.84210 D16 0.83140 -0.00043 -0.01069 0.02053 0.00984 0.84124 D17 -1.27671 -0.00060 -0.01197 0.01991 0.00794 -1.26877 D18 2.95022 -0.00072 -0.01120 0.01644 0.00524 2.95546 D19 2.84938 0.00016 -0.00787 0.01156 0.00370 2.85308 D20 -1.33689 -0.00018 -0.00718 0.01038 0.00320 -1.33370 D21 0.78014 0.00011 -0.00631 0.01018 0.00386 0.78400 Item Value Threshold Converged? Maximum Force 0.002603 0.000450 NO RMS Force 0.000854 0.000300 NO Maximum Displacement 0.053427 0.001800 NO RMS Displacement 0.018038 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214875 0.000000 3 C 2.388751 1.515891 0.000000 4 O 2.665459 2.401979 1.402124 0.000000 5 O 4.695689 3.713984 2.384883 2.940818 0.000000 6 C 3.505175 2.515152 1.531628 2.428090 1.419518 7 H 2.024645 1.105968 2.245236 3.404472 4.021178 8 H 3.035040 2.106979 1.108413 2.074935 2.493887 9 H 2.059415 2.260151 1.914146 0.977255 3.850525 10 H 5.403852 4.441052 3.214421 3.686807 0.968816 11 H 3.749164 2.628650 2.169138 3.357258 2.086732 12 H 3.595785 2.868275 2.142359 2.583393 2.095714 6 7 8 9 10 6 C 0.000000 7 H 2.806069 0.000000 8 H 2.127443 2.558200 0.000000 9 H 3.112712 3.361849 2.620135 0.000000 10 H 1.950193 4.677400 3.440585 4.577383 0.000000 11 H 1.104060 2.455382 2.541385 3.905873 2.435686 12 H 1.099074 3.275483 3.027680 3.134007 2.257639 11 12 11 H 0.000000 12 H 1.787380 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.338895 -0.194043 -0.199507 2 6 0 1.309958 -0.708237 0.191407 3 6 0 0.035324 0.094076 0.363235 4 8 0 0.218524 1.415713 -0.067654 5 8 0 -2.339002 -0.016687 0.168353 6 6 0 -1.142167 -0.575080 -0.352047 7 1 0 1.262387 -1.784572 0.441221 8 1 0 -0.198667 0.059312 1.446110 9 1 0 1.173404 1.502890 -0.256419 10 1 0 -3.059327 -0.229566 -0.443545 11 1 0 -1.109352 -1.665623 -0.182967 12 1 0 -1.034467 -0.386858 -1.429515 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3622924 2.1406297 1.8182944 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 242.3811847733 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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) 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) 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) = -343.554412245 A.U. after 11 cycles Convg = 0.9782D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001674202 RMS 0.000491518 Step number 10 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.03D-01 RLast= 1.09D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00253 0.00277 0.01379 0.01498 0.03967 Eigenvalues --- 0.04986 0.05427 0.05935 0.06391 0.08444 Eigenvalues --- 0.11382 0.13548 0.15394 0.15888 0.16524 Eigenvalues --- 0.18210 0.20407 0.22157 0.22446 0.26844 Eigenvalues --- 0.28617 0.34428 0.34612 0.34681 0.41019 Eigenvalues --- 0.42927 0.46756 0.51205 0.51324 0.99434 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.947 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.82415 0.17585 Cosine: 0.947 > 0.500 Length: 1.055 GDIIS step was calculated using 2 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.01805595 RMS(Int)= 0.00034733 Iteration 2 RMS(Cart)= 0.00031798 RMS(Int)= 0.00000659 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000659 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.29578 -0.00145 -0.00012 -0.00186 -0.00197 2.29381 R2 2.86462 0.00051 0.00027 0.00363 0.00391 2.86852 R3 2.08998 0.00167 -0.00039 0.00645 0.00606 2.09604 R4 2.64963 -0.00026 -0.00058 -0.00079 -0.00137 2.64826 R5 2.89436 -0.00070 0.00009 -0.00112 -0.00103 2.89333 R6 2.09460 -0.00000 0.00029 -0.00047 -0.00018 2.09441 R7 1.84675 -0.00017 -0.00001 -0.00007 -0.00008 1.84666 R8 2.68250 -0.00126 0.00029 -0.00401 -0.00372 2.67878 R9 1.83080 -0.00019 0.00009 -0.00064 -0.00055 1.83025 R10 2.08637 0.00005 -0.00015 0.00069 0.00054 2.08691 R11 2.07695 0.00026 -0.00017 0.00104 0.00087 2.07782 A1 2.12306 -0.00041 0.00063 -0.00191 -0.00130 2.12176 A2 2.11884 0.00020 0.00133 -0.00098 0.00033 2.11917 A3 2.04128 0.00021 -0.00221 0.00284 0.00060 2.04188 A4 1.93284 -0.00034 -0.00092 0.00041 -0.00050 1.93234 A5 1.94149 0.00011 -0.00058 0.00014 -0.00044 1.94105 A6 1.84590 0.00034 -0.00180 0.00671 0.00490 1.85080 A7 1.94846 -0.00004 -0.00080 0.00175 0.00096 1.94941 A8 1.93626 0.00009 0.00313 -0.00574 -0.00261 1.93364 A9 1.85485 -0.00012 0.00104 -0.00327 -0.00223 1.85263 A10 1.84535 -0.00070 -0.00014 -0.00242 -0.00256 1.84278 A11 1.88483 0.00011 -0.00120 0.00436 0.00316 1.88799 A12 1.88086 -0.00065 0.00061 -0.00376 -0.00315 1.87771 A13 1.91471 -0.00023 0.00005 -0.00162 -0.00157 1.91314 A14 1.88354 0.00030 -0.00062 0.00252 0.00190 1.88545 A15 1.93635 0.00040 -0.00061 0.00251 0.00190 1.93825 A16 1.95482 0.00027 0.00068 0.00136 0.00204 1.95686 A17 1.89271 -0.00011 -0.00012 -0.00106 -0.00118 1.89153 D1 0.06796 0.00060 0.00956 -0.03983 -0.03028 0.03768 D2 2.24556 0.00038 0.00744 -0.03716 -0.02972 2.21584 D3 -2.03104 0.00048 0.00738 -0.03720 -0.02982 -2.06086 D4 -3.07675 -0.00050 0.00023 -0.05630 -0.05607 -3.13282 D5 -0.89916 -0.00073 -0.00188 -0.05363 -0.05552 -0.95467 D6 1.10743 -0.00063 -0.00194 -0.05367 -0.05561 1.05182 D7 -0.13214 0.00010 -0.00100 0.04398 0.04298 -0.08916 D8 -2.30578 0.00024 0.00100 0.04222 0.04322 -2.26256 D9 1.91208 0.00036 -0.00187 0.04897 0.04711 1.95919 D10 2.84227 0.00019 -0.00357 -0.00431 -0.00787 2.83439 D11 0.73225 0.00024 -0.00323 -0.00411 -0.00734 0.72491 D12 -1.32670 0.00032 -0.00276 -0.00339 -0.00615 -1.33285 D13 -1.27212 -0.00020 -0.00577 -0.00237 -0.00814 -1.28027 D14 2.90105 -0.00016 -0.00543 -0.00217 -0.00761 2.89344 D15 0.84210 -0.00008 -0.00496 -0.00146 -0.00642 0.83567 D16 0.84124 -0.00020 -0.00173 -0.01047 -0.01220 0.82904 D17 -1.26877 -0.00015 -0.00140 -0.01027 -0.01167 -1.28044 D18 2.95546 -0.00007 -0.00092 -0.00956 -0.01048 2.94498 D19 2.85308 0.00020 -0.00065 -0.00653 -0.00718 2.84590 D20 -1.33370 -0.00025 -0.00056 -0.00940 -0.00996 -1.34366 D21 0.78400 0.00009 -0.00068 -0.00803 -0.00871 0.77529 Item Value Threshold Converged? Maximum Force 0.001674 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.061751 0.001800 NO RMS Displacement 0.018068 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213830 0.000000 3 C 2.388882 1.517957 0.000000 4 O 2.663878 2.402714 1.401399 0.000000 5 O 4.686582 3.710405 2.380139 2.941219 0.000000 6 C 3.494577 2.516024 1.531082 2.427829 1.417549 7 H 2.026663 1.109174 2.250054 3.409053 4.029280 8 H 3.048159 2.112449 1.108316 2.072402 2.481439 9 H 2.051967 2.254638 1.911718 0.977212 3.842930 10 H 5.393388 4.440904 3.210698 3.684112 0.968524 11 H 3.733423 2.624612 2.167722 3.355502 2.086570 12 H 3.581885 2.873625 2.143645 2.582959 2.095761 6 7 8 9 10 6 C 0.000000 7 H 2.831302 0.000000 8 H 2.125196 2.546575 0.000000 9 H 3.096883 3.359306 2.632652 0.000000 10 H 1.950364 4.698659 3.429854 4.562502 0.000000 11 H 1.104346 2.479771 2.542774 3.887834 2.441475 12 H 1.099536 3.318322 3.026635 3.107819 2.257854 11 12 11 H 0.000000 12 H 1.787227 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.332356 -0.195760 -0.212127 2 6 0 1.311025 -0.706529 0.199433 3 6 0 0.032964 0.095234 0.366557 4 8 0 0.218459 1.417891 -0.057810 5 8 0 -2.335755 -0.023168 0.166028 6 6 0 -1.138771 -0.572599 -0.358184 7 1 0 1.277875 -1.774497 0.497114 8 1 0 -0.212035 0.059404 1.446861 9 1 0 1.167724 1.492411 -0.277556 10 1 0 -3.055724 -0.224949 -0.449577 11 1 0 -1.099970 -1.664561 -0.197892 12 1 0 -1.029657 -0.376148 -1.434512 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3299922 2.1456672 1.8237966 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 242.4921468555 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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) 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) 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) = -343.554461043 A.U. after 12 cycles Convg = 0.8007D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000582360 RMS 0.000184078 Step number 11 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.80D-01 RLast= 1.38D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00222 0.00317 0.01367 0.01622 0.04225 Eigenvalues --- 0.05138 0.05468 0.05925 0.06543 0.08422 Eigenvalues --- 0.11334 0.13608 0.15421 0.15899 0.16507 Eigenvalues --- 0.17818 0.20408 0.21897 0.22368 0.28176 Eigenvalues --- 0.28641 0.34431 0.34631 0.34786 0.40409 Eigenvalues --- 0.43259 0.46649 0.51213 0.51321 0.99114 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.345 < 0.490 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.81336 0.15430 0.04802 -0.10859 0.05810 DIIS coeff's: -0.00874 0.04355 Cosine: 0.822 > 0.560 Length: 1.619 GDIIS step was calculated using 7 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.01248601 RMS(Int)= 0.00012889 Iteration 2 RMS(Cart)= 0.00012573 RMS(Int)= 0.00001479 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001479 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.29381 0.00003 0.00057 -0.00039 0.00018 2.29399 R2 2.86852 -0.00050 -0.00183 0.00016 -0.00168 2.86685 R3 2.09604 -0.00025 -0.00182 0.00119 -0.00063 2.09541 R4 2.64826 0.00058 0.00112 0.00121 0.00233 2.65059 R5 2.89333 0.00026 -0.00055 0.00046 -0.00008 2.89324 R6 2.09441 -0.00034 -0.00019 -0.00092 -0.00111 2.09330 R7 1.84666 -0.00001 -0.00014 -0.00009 -0.00022 1.84644 R8 2.67878 -0.00005 0.00087 -0.00120 -0.00033 2.67845 R9 1.83025 0.00005 0.00010 -0.00005 0.00005 1.83030 R10 2.08691 0.00006 -0.00012 0.00023 0.00011 2.08702 R11 2.07782 -0.00006 -0.00015 0.00023 0.00008 2.07791 A1 2.12176 -0.00009 -0.00010 -0.00116 -0.00121 2.12055 A2 2.11917 0.00018 -0.00067 0.00029 -0.00035 2.11883 A3 2.04188 -0.00009 0.00074 0.00099 0.00177 2.04365 A4 1.93234 -0.00035 -0.00072 -0.00284 -0.00355 1.92879 A5 1.94105 0.00003 0.00051 -0.00057 -0.00002 1.94103 A6 1.85080 0.00010 0.00019 0.00311 0.00334 1.85414 A7 1.94941 0.00009 -0.00100 -0.00042 -0.00143 1.94799 A8 1.93364 0.00017 0.00002 0.00064 0.00064 1.93428 A9 1.85263 -0.00003 0.00104 0.00043 0.00149 1.85412 A10 1.84278 0.00003 0.00029 -0.00071 -0.00042 1.84236 A11 1.88799 -0.00012 -0.00070 0.00021 -0.00050 1.88749 A12 1.87771 0.00007 0.00045 -0.00034 0.00010 1.87781 A13 1.91314 0.00004 -0.00010 -0.00068 -0.00077 1.91237 A14 1.88545 -0.00011 -0.00015 0.00046 0.00031 1.88575 A15 1.93825 -0.00003 -0.00004 0.00066 0.00062 1.93886 A16 1.95686 0.00007 -0.00066 0.00110 0.00044 1.95730 A17 1.89153 -0.00004 0.00049 -0.00122 -0.00072 1.89080 D1 0.03768 0.00002 0.02568 -0.00301 0.02267 0.06035 D2 2.21584 -0.00009 0.02425 -0.00606 0.01821 2.23404 D3 -2.06086 -0.00005 0.02594 -0.00409 0.02185 -2.03901 D4 -3.13282 0.00033 0.03084 0.00170 0.03254 -3.10028 D5 -0.95467 0.00021 0.02942 -0.00135 0.02808 -0.92660 D6 1.05182 0.00025 0.03111 0.00062 0.03172 1.08354 D7 -0.08916 0.00011 -0.02339 0.01360 -0.00981 -0.09897 D8 -2.26256 0.00026 -0.02289 0.01676 -0.00612 -2.26867 D9 1.95919 0.00012 -0.02356 0.01607 -0.00749 1.95170 D10 2.83439 0.00018 0.00611 0.01075 0.01685 2.85125 D11 0.72491 0.00014 0.00595 0.01056 0.01649 0.74141 D12 -1.33285 0.00024 0.00549 0.01213 0.01762 -1.31524 D13 -1.28027 -0.00018 0.00485 0.00631 0.01115 -1.26911 D14 2.89344 -0.00022 0.00468 0.00611 0.01080 2.90423 D15 0.83567 -0.00012 0.00423 0.00769 0.01192 0.84759 D16 0.82904 0.00006 0.00493 0.00712 0.01206 0.84110 D17 -1.28044 0.00003 0.00477 0.00692 0.01171 -1.26874 D18 2.94498 0.00012 0.00432 0.00850 0.01283 2.95781 D19 2.84590 -0.00001 0.00691 0.00204 0.00895 2.85485 D20 -1.34366 0.00007 0.00705 0.00138 0.00843 -1.33522 D21 0.77529 0.00005 0.00721 0.00105 0.00825 0.78354 Item Value Threshold Converged? Maximum Force 0.000582 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.045935 0.001800 NO RMS Displacement 0.012487 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213926 0.000000 3 C 2.387365 1.517070 0.000000 4 O 2.658377 2.400021 1.402633 0.000000 5 O 4.687132 3.712003 2.380054 2.934193 0.000000 6 C 3.499468 2.515238 1.531038 2.427620 1.417374 7 H 2.026265 1.108841 2.250170 3.407309 4.031701 8 H 3.041817 2.113810 1.107727 2.073462 2.487834 9 H 2.044589 2.250972 1.912418 0.977094 3.837384 10 H 5.395965 4.440609 3.211505 3.682110 0.968552 11 H 3.746487 2.629495 2.167158 3.356475 2.086894 12 H 3.584007 2.864422 2.143868 2.587054 2.095950 6 7 8 9 10 6 C 0.000000 7 H 2.820520 0.000000 8 H 2.125877 2.561169 0.000000 9 H 3.098520 3.355964 2.630639 0.000000 10 H 1.949898 4.692364 3.435024 4.561729 0.000000 11 H 1.104404 2.471470 2.538204 3.892330 2.438298 12 H 1.099581 3.288832 3.028010 3.112830 2.260109 11 12 11 H 0.000000 12 H 1.786844 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.333972 -0.189053 -0.205494 2 6 0 1.311238 -0.707596 0.192932 3 6 0 0.033554 0.091379 0.368042 4 8 0 0.217949 1.413695 -0.061913 5 8 0 -2.335341 -0.014367 0.163561 6 6 0 -1.140846 -0.577038 -0.351736 7 1 0 1.275568 -1.782587 0.462472 8 1 0 -0.206538 0.058563 1.448939 9 1 0 1.167585 1.488571 -0.279392 10 1 0 -3.056437 -0.225703 -0.447546 11 1 0 -1.108416 -1.667371 -0.179017 12 1 0 -1.028071 -0.394148 -1.430119 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3707540 2.1457396 1.8235866 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 242.5550453112 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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) 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) 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) = -343.554467934 A.U. after 12 cycles Convg = 0.2267D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000210672 RMS 0.000085303 Step number 12 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.47D+00 RLast= 7.95D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00223 0.00347 0.01185 0.01511 0.04252 Eigenvalues --- 0.05293 0.05452 0.05842 0.06171 0.08412 Eigenvalues --- 0.11337 0.13671 0.15512 0.15996 0.16472 Eigenvalues --- 0.18060 0.20574 0.22247 0.23328 0.27474 Eigenvalues --- 0.28791 0.34155 0.34609 0.34721 0.39651 Eigenvalues --- 0.43277 0.47099 0.51221 0.51433 0.99704 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.95922 0.09377 0.05519 0.03166 -0.04438 DIIS coeff's: -0.01406 0.03555 0.03597 -0.12809 -0.00039 DIIS coeff's: -0.02218 -0.00226 Cosine: 0.840 > 0.500 Length: 5.143 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.03915390 RMS(Int)= 0.00166208 Iteration 2 RMS(Cart)= 0.00173184 RMS(Int)= 0.00005270 Iteration 3 RMS(Cart)= 0.00000336 RMS(Int)= 0.00005264 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005264 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.29399 0.00000 0.00038 0.00004 0.00042 2.29441 R2 2.86685 0.00018 -0.00316 0.00035 -0.00281 2.86404 R3 2.09541 -0.00008 -0.00102 -0.00009 -0.00111 2.09430 R4 2.65059 -0.00009 -0.00471 0.00043 -0.00428 2.64632 R5 2.89324 0.00011 0.00309 0.00014 0.00324 2.89648 R6 2.09330 -0.00002 0.00119 -0.00037 0.00082 2.09412 R7 1.84644 0.00013 0.00107 0.00022 0.00129 1.84773 R8 2.67845 -0.00012 0.00038 -0.00044 -0.00007 2.67838 R9 1.83030 0.00004 -0.00008 0.00008 -0.00000 1.83030 R10 2.08702 0.00005 -0.00007 0.00021 0.00014 2.08716 R11 2.07791 -0.00001 -0.00046 0.00001 -0.00045 2.07745 A1 2.12055 0.00017 0.00120 0.00019 0.00137 2.12192 A2 2.11883 0.00004 0.00137 0.00010 0.00145 2.12027 A3 2.04365 -0.00021 -0.00263 -0.00030 -0.00295 2.04070 A4 1.92879 0.00015 0.00482 0.00036 0.00519 1.93398 A5 1.94103 -0.00021 -0.00333 -0.00037 -0.00388 1.93714 A6 1.85414 -0.00005 -0.00271 -0.00036 -0.00324 1.85090 A7 1.94799 0.00007 0.00515 0.00042 0.00558 1.95356 A8 1.93428 -0.00005 -0.00008 -0.00042 -0.00042 1.93386 A9 1.85412 0.00009 -0.00429 0.00032 -0.00411 1.85002 A10 1.84236 -0.00007 -0.00151 -0.00054 -0.00205 1.84031 A11 1.88749 -0.00006 0.00017 -0.00017 0.00000 1.88749 A12 1.87781 0.00006 -0.00159 0.00025 -0.00135 1.87646 A13 1.91237 -0.00002 0.00235 -0.00034 0.00200 1.91437 A14 1.88575 -0.00003 -0.00105 -0.00004 -0.00109 1.88466 A15 1.93886 -0.00003 -0.00102 0.00017 -0.00085 1.93801 A16 1.95730 0.00002 0.00025 0.00034 0.00057 1.95787 A17 1.89080 -0.00000 0.00114 -0.00039 0.00075 1.89156 D1 0.06035 -0.00005 -0.10125 -0.00048 -0.10173 -0.04137 D2 2.23404 -0.00001 -0.09355 0.00006 -0.09353 2.14051 D3 -2.03901 -0.00003 -0.10222 0.00005 -0.10214 -2.14115 D4 -3.10028 -0.00012 -0.10770 -0.00060 -0.10829 3.07461 D5 -0.92660 -0.00008 -0.10000 -0.00006 -0.10010 -1.02669 D6 1.08354 -0.00011 -0.10867 -0.00007 -0.10870 0.97483 D7 -0.09897 0.00003 0.09850 0.00189 0.10052 0.00155 D8 -2.26867 0.00015 0.09593 0.00180 0.09765 -2.17103 D9 1.95170 0.00003 0.09811 0.00140 0.09948 2.05119 D10 2.85125 -0.00010 -0.00779 0.00071 -0.00704 2.84421 D11 0.74141 -0.00009 -0.00697 0.00055 -0.00636 0.73505 D12 -1.31524 -0.00006 -0.00903 0.00123 -0.00775 -1.32298 D13 -1.26911 -0.00001 -0.00026 0.00121 0.00095 -1.26816 D14 2.90423 -0.00000 0.00056 0.00106 0.00163 2.90586 D15 0.84759 0.00003 -0.00150 0.00173 0.00024 0.84783 D16 0.84110 0.00002 -0.00005 0.00114 0.00103 0.84213 D17 -1.26874 0.00003 0.00078 0.00099 0.00171 -1.26703 D18 2.95781 0.00006 -0.00129 0.00167 0.00032 2.95812 D19 2.85485 0.00003 -0.02783 0.00410 -0.02374 2.83112 D20 -1.33522 0.00003 -0.02657 0.00394 -0.02263 -1.35785 D21 0.78354 0.00002 -0.02567 0.00380 -0.02187 0.76167 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.112832 0.001800 NO RMS Displacement 0.039221 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214149 0.000000 3 C 2.387113 1.515585 0.000000 4 O 2.663481 2.401246 1.400370 0.000000 5 O 4.667954 3.707732 2.380264 2.937614 0.000000 6 C 3.465092 2.512083 1.532750 2.431808 1.417338 7 H 2.026777 1.108253 2.246403 3.405258 4.042830 8 H 3.071493 2.110366 1.108161 2.071542 2.484546 9 H 2.047285 2.249686 1.909515 0.977775 3.821435 10 H 5.361081 4.436734 3.209214 3.676451 0.968551 11 H 3.708448 2.625223 2.170189 3.360111 2.086326 12 H 3.526883 2.863956 2.144371 2.592368 2.096124 6 7 8 9 10 6 C 0.000000 7 H 2.854287 0.000000 8 H 2.124523 2.515768 0.000000 9 H 3.067699 3.352576 2.661540 0.000000 10 H 1.949866 4.723335 3.432975 4.524046 0.000000 11 H 1.104479 2.514326 2.537430 3.864683 2.446238 12 H 1.099342 3.349057 3.026589 3.056145 2.254127 11 12 11 H 0.000000 12 H 1.787196 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.315498 -0.201670 -0.249758 2 6 0 1.313817 -0.695862 0.226232 3 6 0 0.032986 0.099461 0.380929 4 8 0 0.215454 1.422955 -0.038719 5 8 0 -2.332324 -0.027562 0.146767 6 6 0 -1.127300 -0.579685 -0.355155 7 1 0 1.301781 -1.742411 0.590671 8 1 0 -0.223893 0.060040 1.458185 9 1 0 1.147724 1.478063 -0.328340 10 1 0 -3.040423 -0.225544 -0.483700 11 1 0 -1.089184 -1.670134 -0.183862 12 1 0 -1.002047 -0.393287 -1.431315 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2417822 2.1578752 1.8358799 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 242.6649541774 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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) 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) 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) = -343.554373194 A.U. after 12 cycles Convg = 0.9545D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001098600 RMS 0.000333951 Step number 13 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-9.90D-01 RLast= 3.07D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00215 0.00323 0.01224 0.01555 0.04269 Eigenvalues --- 0.05274 0.05473 0.05843 0.06180 0.08351 Eigenvalues --- 0.11334 0.13692 0.15536 0.15974 0.16457 Eigenvalues --- 0.18037 0.20588 0.22261 0.23601 0.27068 Eigenvalues --- 0.29039 0.34170 0.34647 0.34723 0.39715 Eigenvalues --- 0.43427 0.47384 0.51236 0.51440 0.99358 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: -0.036 < 0.000 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 0.20504 0.96992 -0.09547 0.06564 -0.03960 DIIS coeff's: 0.02389 -0.08697 0.08470 0.02918 -0.13647 DIIS coeff's: 0.00948 -0.02934 Cosine: 0.047 > 0.000 Length: 0.658 GDIIS step was calculated using 12 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00130142 RMS(Int)= 0.00004663 Iteration 2 RMS(Cart)= 0.00000231 RMS(Int)= 0.00004657 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004657 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.29441 -0.00008 -0.00021 0.00012 -0.00009 2.29432 R2 2.86404 0.00058 -0.00026 0.00052 0.00026 2.86430 R3 2.09430 0.00022 0.00029 -0.00010 0.00019 2.09448 R4 2.64632 0.00110 0.00003 0.00037 0.00040 2.64672 R5 2.89648 0.00039 0.00013 -0.00001 0.00013 2.89660 R6 2.09412 -0.00074 -0.00003 -0.00039 -0.00042 2.09370 R7 1.84773 -0.00042 -0.00021 0.00014 -0.00007 1.84766 R8 2.67838 -0.00003 -0.00014 -0.00013 -0.00027 2.67811 R9 1.83030 0.00000 -0.00008 0.00007 -0.00001 1.83029 R10 2.08716 -0.00000 -0.00011 0.00017 0.00006 2.08722 R11 2.07745 0.00006 0.00009 0.00000 0.00009 2.07755 A1 2.12192 0.00005 -0.00030 -0.00004 -0.00040 2.12152 A2 2.12027 -0.00010 -0.00041 0.00027 -0.00019 2.12008 A3 2.04070 0.00006 0.00090 -0.00022 0.00063 2.04133 A4 1.93398 -0.00020 -0.00071 0.00035 -0.00037 1.93361 A5 1.93714 -0.00042 0.00022 -0.00046 -0.00040 1.93674 A6 1.85090 0.00054 0.00196 -0.00024 0.00158 1.85248 A7 1.95356 0.00012 -0.00036 0.00035 -0.00000 1.95356 A8 1.93386 -0.00010 -0.00041 -0.00062 -0.00098 1.93288 A9 1.85002 0.00009 -0.00019 0.00058 0.00026 1.85028 A10 1.84031 0.00049 0.00043 -0.00064 -0.00021 1.84010 A11 1.88749 0.00000 0.00046 -0.00031 0.00014 1.88764 A12 1.87646 0.00006 -0.00034 0.00019 -0.00015 1.87631 A13 1.91437 0.00009 0.00014 -0.00022 -0.00009 1.91429 A14 1.88466 -0.00006 0.00042 -0.00032 0.00010 1.88476 A15 1.93801 -0.00002 -0.00000 0.00026 0.00026 1.93827 A16 1.95787 0.00002 -0.00018 0.00029 0.00011 1.95798 A17 1.89156 -0.00009 -0.00002 -0.00022 -0.00023 1.89132 D1 -0.04137 0.00034 -0.00044 -0.00046 -0.00089 -0.04227 D2 2.14051 0.00005 -0.00133 -0.00009 -0.00146 2.13905 D3 -2.14115 0.00025 -0.00073 0.00024 -0.00047 -2.14162 D4 3.07461 0.00076 0.00130 -0.00052 0.00080 3.07540 D5 -1.02669 0.00047 0.00041 -0.00014 0.00023 -1.02647 D6 0.97483 0.00067 0.00101 0.00018 0.00122 0.97605 D7 0.00155 -0.00026 0.00188 0.00194 0.00392 0.00547 D8 -2.17103 0.00035 0.00277 0.00202 0.00472 -2.16630 D9 2.05119 0.00022 0.00360 0.00148 0.00504 2.05622 D10 2.84421 0.00034 0.00134 0.00062 0.00200 2.84621 D11 0.73505 0.00027 0.00146 0.00033 0.00183 0.73688 D12 -1.32298 0.00036 0.00116 0.00090 0.00210 -1.32088 D13 -1.26816 -0.00015 0.00022 0.00100 0.00122 -1.26694 D14 2.90586 -0.00021 0.00034 0.00070 0.00105 2.90691 D15 0.84783 -0.00012 0.00003 0.00127 0.00132 0.84915 D16 0.84213 -0.00014 -0.00056 0.00081 0.00019 0.84232 D17 -1.26703 -0.00021 -0.00044 0.00051 0.00002 -1.26701 D18 2.95812 -0.00012 -0.00074 0.00108 0.00029 2.95841 D19 2.83112 0.00000 -0.00279 0.00364 0.00085 2.83196 D20 -1.35785 0.00014 -0.00284 0.00363 0.00080 -1.35706 D21 0.76167 0.00002 -0.00298 0.00374 0.00076 0.76243 Item Value Threshold Converged? Maximum Force 0.001099 0.000450 NO RMS Force 0.000334 0.000300 NO Maximum Displacement 0.003786 0.001800 NO RMS Displacement 0.001302 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214100 0.000000 3 C 2.386935 1.515723 0.000000 4 O 2.662817 2.401230 1.400582 0.000000 5 O 4.666968 3.707761 2.380071 2.936862 0.000000 6 C 3.464179 2.511907 1.532817 2.432032 1.417193 7 H 2.026709 1.108352 2.247024 3.405674 4.043979 8 H 3.072431 2.111530 1.107938 2.070868 2.484624 9 H 2.046209 2.249298 1.909524 0.977737 3.819565 10 H 5.359918 4.436631 3.209237 3.676289 0.968547 11 H 3.708353 2.625505 2.170207 3.360431 2.086404 12 H 3.524627 2.862772 2.144541 2.593174 2.096109 6 7 8 9 10 6 C 0.000000 7 H 2.854491 0.000000 8 H 2.124623 2.518249 0.000000 9 H 3.066059 3.352449 2.662441 0.000000 10 H 1.949831 4.723985 3.433043 4.522055 0.000000 11 H 1.104509 2.514781 2.537532 3.863535 2.446123 12 H 1.099392 3.347649 3.026707 3.053508 2.254445 11 12 11 H 0.000000 12 H 1.787110 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.314826 -0.201213 -0.250610 2 6 0 1.314039 -0.695706 0.226820 3 6 0 0.032924 0.099352 0.381880 4 8 0 0.215339 1.422887 -0.038366 5 8 0 -2.332023 -0.027021 0.145675 6 6 0 -1.126974 -0.580382 -0.354411 7 1 0 1.302894 -1.742577 0.590661 8 1 0 -0.224606 0.061485 1.458807 9 1 0 1.146487 1.476697 -0.331688 10 1 0 -3.039922 -0.226112 -0.484663 11 1 0 -1.089273 -1.670647 -0.181663 12 1 0 -1.000649 -0.395654 -1.430784 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2403891 2.1585268 1.8364102 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 242.6757346859 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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) 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) SCF Done: E(RB+HF-LYP) = -343.554379193 A.U. after 8 cycles Convg = 0.8795D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001021498 RMS 0.000313708 Step number 14 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 9.57D-03 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00194 0.00331 0.01121 0.01503 0.04074 Eigenvalues --- 0.05407 0.05483 0.05834 0.06162 0.08377 Eigenvalues --- 0.11340 0.13724 0.15598 0.16082 0.16435 Eigenvalues --- 0.17663 0.20304 0.22182 0.24328 0.27510 Eigenvalues --- 0.29043 0.34044 0.34572 0.34728 0.40137 Eigenvalues --- 0.43113 0.47276 0.51211 0.51491 0.99472 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 6.89005 -6.05592 -0.04639 -0.23134 0.36209 DIIS coeff's: 0.00400 0.12412 -0.16718 0.14393 -0.09912 DIIS coeff's: 0.10188 0.00616 -0.03229 Cosine: 0.957 > 0.000 Length: 1.290 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.03141698 RMS(Int)= 0.00098885 Iteration 2 RMS(Cart)= 0.00101913 RMS(Int)= 0.00002794 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00002794 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.29432 0.00002 -0.00062 0.00008 -0.00055 2.29377 R2 2.86430 0.00053 0.00377 0.00018 0.00395 2.86825 R3 2.09448 0.00015 0.00066 0.00003 0.00069 2.09517 R4 2.64672 0.00102 0.00523 0.00002 0.00524 2.65196 R5 2.89660 0.00039 -0.00099 -0.00021 -0.00119 2.89541 R6 2.09370 -0.00067 -0.00291 -0.00006 -0.00297 2.09073 R7 1.84766 -0.00038 -0.00126 0.00004 -0.00122 1.84643 R8 2.67811 0.00002 -0.00074 0.00010 -0.00064 2.67747 R9 1.83029 0.00000 0.00012 -0.00004 0.00008 1.83037 R10 2.08722 -0.00001 0.00021 -0.00014 0.00007 2.08729 R11 2.07755 0.00004 0.00055 0.00009 0.00064 2.07819 A1 2.12152 0.00012 -0.00145 0.00008 -0.00144 2.12008 A2 2.12008 -0.00009 -0.00143 0.00013 -0.00137 2.11872 A3 2.04133 -0.00002 0.00328 -0.00021 0.00301 2.04434 A4 1.93361 -0.00018 -0.00544 -0.00015 -0.00560 1.92801 A5 1.93674 -0.00042 -0.00091 -0.00046 -0.00130 1.93544 A6 1.85248 0.00049 0.00902 0.00018 0.00925 1.86173 A7 1.95356 0.00012 -0.00399 0.00035 -0.00367 1.94989 A8 1.93288 -0.00008 -0.00324 -0.00009 -0.00339 1.92948 A9 1.85028 0.00009 0.00563 0.00018 0.00579 1.85607 A10 1.84010 0.00052 0.00168 -0.00005 0.00163 1.84173 A11 1.88764 -0.00001 -0.00014 -0.00000 -0.00014 1.88750 A12 1.87631 0.00009 0.00137 -0.00018 0.00119 1.87750 A13 1.91429 0.00010 -0.00118 0.00005 -0.00114 1.91315 A14 1.88476 -0.00007 0.00020 0.00019 0.00039 1.88515 A15 1.93827 -0.00005 0.00133 -0.00044 0.00088 1.93916 A16 1.95798 0.00001 0.00005 0.00015 0.00021 1.95818 A17 1.89132 -0.00008 -0.00181 0.00025 -0.00156 1.88976 D1 -0.04227 0.00035 0.08116 -0.00031 0.08085 0.03859 D2 2.13905 0.00007 0.07140 -0.00030 0.07110 2.21015 D3 -2.14162 0.00024 0.08270 -0.00022 0.08247 -2.05915 D4 3.07540 0.00073 0.09465 -0.00023 0.09443 -3.11335 D5 -1.02647 0.00045 0.08490 -0.00022 0.08468 -0.94179 D6 0.97605 0.00062 0.09619 -0.00014 0.09604 1.07210 D7 0.00547 -0.00026 -0.05789 -0.00012 -0.05807 -0.05260 D8 -2.16630 0.00033 -0.04998 0.00033 -0.04957 -2.21587 D9 2.05622 0.00019 -0.05218 -0.00005 -0.05224 2.00398 D10 2.84621 0.00030 0.00956 0.00053 0.01007 2.85628 D11 0.73688 0.00024 0.00783 0.00115 0.00894 0.74582 D12 -1.32088 0.00033 0.01052 0.00072 0.01122 -1.30967 D13 -1.26694 -0.00015 -0.00114 0.00025 -0.00088 -1.26783 D14 2.90691 -0.00021 -0.00287 0.00086 -0.00201 2.90490 D15 0.84915 -0.00013 -0.00017 0.00044 0.00027 0.84941 D16 0.84232 -0.00012 -0.00393 0.00045 -0.00345 0.83887 D17 -1.26701 -0.00017 -0.00566 0.00106 -0.00457 -1.27159 D18 2.95841 -0.00009 -0.00296 0.00063 -0.00230 2.95611 D19 2.83196 -0.00000 0.02349 0.00137 0.02486 2.85682 D20 -1.35706 0.00015 0.02368 0.00106 0.02474 -1.33232 D21 0.76243 0.00002 0.02233 0.00117 0.02350 0.78593 Item Value Threshold Converged? Maximum Force 0.001021 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.100515 0.001800 NO RMS Displacement 0.031385 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213811 0.000000 3 C 2.387632 1.517814 0.000000 4 O 2.657344 2.400574 1.403357 0.000000 5 O 4.680574 3.710436 2.380321 2.936042 0.000000 6 C 3.488272 2.511979 1.532185 2.430738 1.416856 7 H 2.025993 1.108716 2.251197 3.408323 4.033216 8 H 3.052868 2.119240 1.106366 2.069672 2.488721 9 H 2.040221 2.248376 1.912607 0.977089 3.829151 10 H 5.385097 4.437729 3.212252 3.685449 0.968589 11 H 3.736144 2.626847 2.168843 3.359640 2.086757 12 H 3.562087 2.857242 2.144530 2.590783 2.096219 6 7 8 9 10 6 C 0.000000 7 H 2.822188 0.000000 8 H 2.127376 2.564345 0.000000 9 H 3.083040 3.353413 2.644638 0.000000 10 H 1.949472 4.693602 3.436025 4.547930 0.000000 11 H 1.104545 2.474160 2.541992 3.878940 2.437084 12 H 1.099729 3.289033 3.028438 3.082940 2.261201 11 12 11 H 0.000000 12 H 1.786408 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.327832 -0.192439 -0.217012 2 6 0 1.310885 -0.705536 0.202375 3 6 0 0.032909 0.094710 0.375999 4 8 0 0.219470 1.416974 -0.055536 5 8 0 -2.334572 -0.015784 0.155211 6 6 0 -1.136429 -0.578911 -0.349587 7 1 0 1.278683 -1.777220 0.484701 8 1 0 -0.213500 0.069178 1.454273 9 1 0 1.160061 1.477769 -0.313016 10 1 0 -3.051683 -0.232083 -0.458898 11 1 0 -1.103969 -1.668779 -0.173084 12 1 0 -1.015626 -0.400455 -1.427996 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3279000 2.1505646 1.8273913 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 242.5830600676 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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) 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) 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) = -343.554470858 A.U. after 13 cycles Convg = 0.2785D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000383090 RMS 0.000127100 Step number 15 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 2.34D-01 DXMaxT set to 7.01D-01 Eigenvalues --- 0.00193 0.00323 0.01018 0.01526 0.04147 Eigenvalues --- 0.05398 0.05565 0.05864 0.06071 0.08424 Eigenvalues --- 0.11354 0.13595 0.15507 0.15952 0.16444 Eigenvalues --- 0.17495 0.20007 0.22160 0.24373 0.28164 Eigenvalues --- 0.28853 0.34107 0.34538 0.34742 0.40307 Eigenvalues --- 0.42915 0.46515 0.51202 0.51484 0.99568 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.81973 0.18027 Cosine: 0.996 > 0.500 Length: 1.004 GDIIS step was calculated using 2 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00455134 RMS(Int)= 0.00001988 Iteration 2 RMS(Cart)= 0.00001882 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.29377 0.00020 0.00010 0.00007 0.00017 2.29394 R2 2.86825 -0.00015 -0.00071 -0.00001 -0.00072 2.86753 R3 2.09517 -0.00006 -0.00012 0.00016 0.00003 2.09520 R4 2.65196 -0.00038 -0.00095 -0.00049 -0.00143 2.65053 R5 2.89541 -0.00000 0.00022 -0.00048 -0.00026 2.89515 R6 2.09073 0.00028 0.00054 0.00087 0.00141 2.09214 R7 1.84643 0.00018 0.00022 0.00009 0.00031 1.84674 R8 2.67747 0.00010 0.00011 0.00035 0.00046 2.67793 R9 1.83037 0.00002 -0.00001 0.00002 0.00001 1.83037 R10 2.08729 0.00002 -0.00001 -0.00001 -0.00002 2.08726 R11 2.07819 -0.00005 -0.00011 -0.00014 -0.00026 2.07793 A1 2.12008 0.00025 0.00026 0.00084 0.00109 2.12118 A2 2.11872 0.00002 0.00025 0.00037 0.00062 2.11934 A3 2.04434 -0.00027 -0.00054 -0.00125 -0.00179 2.04255 A4 1.92801 0.00009 0.00101 0.00042 0.00143 1.92944 A5 1.93544 0.00004 0.00023 0.00138 0.00161 1.93706 A6 1.86173 -0.00022 -0.00167 -0.00347 -0.00514 1.85659 A7 1.94989 0.00003 0.00066 -0.00030 0.00036 1.95025 A8 1.92948 0.00007 0.00061 0.00226 0.00287 1.93236 A9 1.85607 -0.00002 -0.00104 -0.00042 -0.00146 1.85461 A10 1.84173 -0.00001 -0.00029 0.00050 0.00021 1.84194 A11 1.88750 -0.00000 0.00002 -0.00016 -0.00013 1.88736 A12 1.87750 0.00009 -0.00021 0.00054 0.00032 1.87782 A13 1.91315 -0.00003 0.00021 -0.00022 -0.00001 1.91313 A14 1.88515 -0.00003 -0.00007 -0.00012 -0.00019 1.88496 A15 1.93916 -0.00004 -0.00016 -0.00021 -0.00037 1.93879 A16 1.95818 -0.00004 -0.00004 -0.00016 -0.00020 1.95799 A17 1.88976 0.00004 0.00028 0.00017 0.00045 1.89021 D1 0.03859 -0.00006 -0.01458 0.00943 -0.00515 0.03344 D2 2.21015 0.00007 -0.01282 0.01032 -0.00249 2.20766 D3 -2.05915 -0.00006 -0.01487 0.00857 -0.00630 -2.06544 D4 -3.11335 -0.00021 -0.01702 0.00555 -0.01147 -3.12483 D5 -0.94179 -0.00008 -0.01526 0.00645 -0.00882 -0.95061 D6 1.07210 -0.00021 -0.01731 0.00469 -0.01262 1.05947 D7 -0.05260 0.00003 0.01047 -0.01687 -0.00640 -0.05901 D8 -2.21587 -0.00010 0.00894 -0.01874 -0.00980 -2.22568 D9 2.00398 -0.00014 0.00942 -0.01950 -0.01008 1.99390 D10 2.85628 -0.00015 -0.00181 -0.00403 -0.00585 2.85043 D11 0.74582 -0.00014 -0.00161 -0.00398 -0.00559 0.74023 D12 -1.30967 -0.00015 -0.00202 -0.00399 -0.00601 -1.31568 D13 -1.26783 0.00001 0.00016 -0.00270 -0.00254 -1.27037 D14 2.90490 0.00002 0.00036 -0.00265 -0.00229 2.90262 D15 0.84941 0.00001 -0.00005 -0.00265 -0.00270 0.84671 D16 0.83887 0.00010 0.00062 -0.00038 0.00024 0.83911 D17 -1.27159 0.00012 0.00082 -0.00033 0.00050 -1.27109 D18 2.95611 0.00010 0.00041 -0.00033 0.00008 2.95619 D19 2.85682 0.00003 -0.00448 0.00127 -0.00322 2.85361 D20 -1.33232 0.00003 -0.00446 0.00121 -0.00325 -1.33556 D21 0.78593 0.00002 -0.00424 0.00117 -0.00307 0.78286 Item Value Threshold Converged? Maximum Force 0.000383 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.015888 0.001800 NO RMS Displacement 0.004552 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213900 0.000000 3 C 2.388083 1.517433 0.000000 4 O 2.659563 2.400833 1.402599 0.000000 5 O 4.681926 3.710450 2.380680 2.937727 0.000000 6 C 3.488858 2.512946 1.532045 2.430300 1.417100 7 H 2.026438 1.108734 2.249679 3.407701 4.032162 8 H 3.052148 2.115544 1.107111 2.071607 2.488037 9 H 2.043637 2.249678 1.912207 0.977252 3.832834 10 H 5.386247 4.438405 3.212071 3.685405 0.968591 11 H 3.734220 2.626274 2.168701 3.358826 2.086702 12 H 3.564937 2.861235 2.144162 2.589319 2.096190 6 7 8 9 10 6 C 0.000000 7 H 2.825619 0.000000 8 H 2.126675 2.553785 0.000000 9 H 3.086232 3.354489 2.643193 0.000000 10 H 1.949599 4.695602 3.435445 4.551373 0.000000 11 H 1.104532 2.477173 2.540822 3.880893 2.438140 12 H 1.099591 3.299101 3.027959 3.088424 2.260175 11 12 11 H 0.000000 12 H 1.786575 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.328487 -0.194114 -0.217912 2 6 0 1.310931 -0.705044 0.202902 3 6 0 0.033036 0.095190 0.373821 4 8 0 0.219212 1.417614 -0.054917 5 8 0 -2.335065 -0.017979 0.157184 6 6 0 -1.136673 -0.577313 -0.351909 7 1 0 1.278816 -1.774147 0.494923 8 1 0 -0.212632 0.064251 1.452888 9 1 0 1.161899 1.481605 -0.304451 10 1 0 -3.052280 -0.230730 -0.458046 11 1 0 -1.102449 -1.667745 -0.179348 12 1 0 -1.018192 -0.394403 -1.429689 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3242910 2.1494089 1.8266953 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 242.5588385268 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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) 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) SCF Done: E(RB+HF-LYP) = -343.554478468 A.U. after 10 cycles Convg = 0.3140D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000101054 RMS 0.000026091 Step number 16 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 2.97D-02 DXMaxT set to 7.01D-01 Eigenvalues --- 0.00193 0.00316 0.01071 0.01418 0.04047 Eigenvalues --- 0.05389 0.05433 0.05866 0.06115 0.08332 Eigenvalues --- 0.11325 0.13393 0.15237 0.15964 0.16371 Eigenvalues --- 0.17711 0.19724 0.22096 0.23039 0.28360 Eigenvalues --- 0.28642 0.34100 0.34478 0.34753 0.39264 Eigenvalues --- 0.42507 0.46211 0.51204 0.51408 0.99679 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.08254 -0.07715 -0.00540 Cosine: 0.999 > 0.500 Length: 1.018 GDIIS step was calculated using 3 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.00089613 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.29394 0.00001 0.00001 0.00000 0.00001 2.29395 R2 2.86753 -0.00006 -0.00004 -0.00016 -0.00020 2.86733 R3 2.09520 -0.00004 0.00001 -0.00013 -0.00012 2.09508 R4 2.65053 -0.00010 -0.00009 -0.00019 -0.00028 2.65024 R5 2.89515 0.00001 -0.00003 0.00006 0.00003 2.89518 R6 2.09214 0.00002 0.00010 -0.00002 0.00008 2.09222 R7 1.84674 0.00002 0.00002 0.00003 0.00004 1.84678 R8 2.67793 0.00000 0.00003 0.00000 0.00004 2.67797 R9 1.83037 0.00001 0.00000 0.00002 0.00002 1.83039 R10 2.08726 -0.00000 -0.00000 -0.00001 -0.00001 2.08725 R11 2.07793 0.00000 -0.00002 0.00001 -0.00001 2.07792 A1 2.12118 0.00005 0.00008 0.00013 0.00021 2.12138 A2 2.11934 0.00002 0.00004 0.00016 0.00021 2.11954 A3 2.04255 -0.00006 -0.00013 -0.00029 -0.00042 2.04213 A4 1.92944 0.00002 0.00009 0.00008 0.00017 1.92960 A5 1.93706 -0.00004 0.00013 -0.00033 -0.00021 1.93685 A6 1.85659 -0.00002 -0.00037 -0.00008 -0.00045 1.85614 A7 1.95025 0.00004 0.00001 0.00027 0.00028 1.95053 A8 1.93236 -0.00001 0.00022 -0.00007 0.00014 1.93250 A9 1.85461 0.00001 -0.00009 0.00011 0.00002 1.85463 A10 1.84194 -0.00000 0.00003 -0.00009 -0.00006 1.84188 A11 1.88736 -0.00001 -0.00001 -0.00009 -0.00010 1.88726 A12 1.87782 0.00001 0.00003 0.00000 0.00004 1.87786 A13 1.91313 -0.00001 -0.00001 0.00000 -0.00000 1.91313 A14 1.88496 -0.00000 -0.00001 -0.00005 -0.00006 1.88490 A15 1.93879 -0.00001 -0.00003 -0.00000 -0.00003 1.93876 A16 1.95799 -0.00001 -0.00002 -0.00005 -0.00006 1.95793 A17 1.89021 0.00001 0.00003 0.00009 0.00012 1.89033 D1 0.03344 -0.00002 0.00001 -0.00033 -0.00032 0.03312 D2 2.20766 0.00001 0.00018 -0.00016 0.00001 2.20768 D3 -2.06544 -0.00001 -0.00007 -0.00024 -0.00032 -2.06576 D4 -3.12483 -0.00001 -0.00044 0.00001 -0.00043 -3.12526 D5 -0.95061 0.00001 -0.00027 0.00018 -0.00009 -0.95070 D6 1.05947 -0.00000 -0.00052 0.00010 -0.00042 1.05905 D7 -0.05901 -0.00000 -0.00084 0.00089 0.00005 -0.05895 D8 -2.22568 0.00001 -0.00108 0.00107 -0.00001 -2.22568 D9 1.99390 -0.00002 -0.00111 0.00080 -0.00031 1.99358 D10 2.85043 -0.00002 -0.00043 -0.00061 -0.00104 2.84939 D11 0.74023 -0.00002 -0.00041 -0.00061 -0.00102 0.73920 D12 -1.31568 -0.00002 -0.00044 -0.00069 -0.00113 -1.31680 D13 -1.27037 -0.00000 -0.00021 -0.00055 -0.00077 -1.27114 D14 2.90262 -0.00000 -0.00020 -0.00055 -0.00075 2.90186 D15 0.84671 -0.00001 -0.00022 -0.00063 -0.00086 0.84586 D16 0.83911 0.00002 0.00000 -0.00041 -0.00041 0.83870 D17 -1.27109 0.00002 0.00002 -0.00041 -0.00040 -1.27149 D18 2.95619 0.00001 -0.00001 -0.00049 -0.00050 2.95569 D19 2.85361 0.00003 -0.00013 0.00229 0.00216 2.85576 D20 -1.33556 0.00003 -0.00013 0.00229 0.00216 -1.33341 D21 0.78286 0.00003 -0.00013 0.00237 0.00224 0.78511 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.003505 0.001800 NO RMS Displacement 0.000896 0.001200 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213907 0.000000 3 C 2.388131 1.517327 0.000000 4 O 2.659827 2.400762 1.402449 0.000000 5 O 4.682029 3.710131 2.380742 2.938406 0.000000 6 C 3.488733 2.512692 1.532062 2.430426 1.417120 7 H 2.026505 1.108668 2.249252 3.407374 4.031005 8 H 3.051992 2.115139 1.107155 2.071613 2.487964 9 H 2.043926 2.249626 1.912050 0.977276 3.833453 10 H 5.386645 4.438120 3.212349 3.686979 0.968603 11 H 3.733435 2.625589 2.168707 3.358787 2.086694 12 H 3.565224 2.861487 2.144128 2.589161 2.096164 6 7 8 9 10 6 C 0.000000 7 H 2.824940 0.000000 8 H 2.126741 2.552773 0.000000 9 H 3.086314 3.354331 2.643071 0.000000 10 H 1.949558 4.694091 3.435273 4.552912 0.000000 11 H 1.104525 2.476044 2.541040 3.880635 2.437249 12 H 1.099589 3.299308 3.027955 3.088443 2.260715 11 12 11 H 0.000000 12 H 1.786642 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.328495 -0.194857 -0.217758 2 6 0 1.310566 -0.705072 0.203039 3 6 0 0.033038 0.095631 0.373565 4 8 0 0.219647 1.417889 -0.055011 5 8 0 -2.335135 -0.018153 0.157372 6 6 0 -1.136650 -0.576878 -0.352228 7 1 0 1.277596 -1.773949 0.495546 8 1 0 -0.212567 0.064514 1.452686 9 1 0 1.162435 1.481580 -0.304334 10 1 0 -3.052708 -0.232570 -0.456881 11 1 0 -1.102077 -1.667372 -0.180172 12 1 0 -1.018457 -0.393318 -1.429925 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3227181 2.1494241 1.8266439 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 242.5589444032 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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) 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) SCF Done: E(RB+HF-LYP) = -343.554478766 A.U. after 8 cycles Convg = 0.3071D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000027531 RMS 0.000009046 Step number 17 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.56D+00 RLast= 4.66D-03 DXMaxT set to 7.01D-01 Eigenvalues --- 0.00192 0.00301 0.00455 0.01225 0.04058 Eigenvalues --- 0.05398 0.05577 0.05861 0.06136 0.08447 Eigenvalues --- 0.11308 0.13428 0.15290 0.16021 0.17281 Eigenvalues --- 0.17676 0.19972 0.22095 0.23994 0.28347 Eigenvalues --- 0.30368 0.34065 0.34432 0.34837 0.39152 Eigenvalues --- 0.43509 0.46685 0.51211 0.51499 1.00011 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.319 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.83462 -1.56851 -0.14630 -0.15017 0.12228 DIIS coeff's: 0.02646 -0.05295 -0.03337 -0.04009 0.03182 DIIS coeff's: -0.02379 Cosine: 0.726 > 0.500 Length: 1.675 GDIIS step was calculated using 11 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.00193179 RMS(Int)= 0.00000842 Iteration 2 RMS(Cart)= 0.00000682 RMS(Int)= 0.00000390 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000390 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.29395 -0.00001 0.00006 -0.00010 -0.00004 2.29391 R2 2.86733 -0.00000 -0.00041 0.00008 -0.00033 2.86700 R3 2.09508 0.00001 0.00004 -0.00006 -0.00002 2.09506 R4 2.65024 -0.00001 -0.00024 -0.00002 -0.00025 2.64999 R5 2.89518 0.00001 0.00008 0.00000 0.00008 2.89526 R6 2.09222 0.00001 0.00003 0.00006 0.00009 2.09231 R7 1.84678 0.00000 0.00009 -0.00002 0.00007 1.84686 R8 2.67797 0.00000 -0.00015 0.00004 -0.00010 2.67787 R9 1.83039 0.00001 0.00002 0.00003 0.00005 1.83045 R10 2.08725 -0.00000 0.00004 -0.00003 0.00001 2.08726 R11 2.07792 0.00001 0.00005 0.00002 0.00007 2.07799 A1 2.12138 0.00001 0.00036 -0.00017 0.00017 2.12156 A2 2.11954 -0.00000 0.00018 0.00002 0.00019 2.11973 A3 2.04213 -0.00000 -0.00049 0.00014 -0.00036 2.04177 A4 1.92960 0.00000 0.00016 0.00002 0.00017 1.92978 A5 1.93685 -0.00001 -0.00041 0.00008 -0.00033 1.93652 A6 1.85614 -0.00000 -0.00027 -0.00007 -0.00034 1.85579 A7 1.95053 0.00001 0.00051 -0.00002 0.00049 1.95102 A8 1.93250 -0.00000 0.00008 0.00003 0.00011 1.93261 A9 1.85463 -0.00000 -0.00011 -0.00004 -0.00016 1.85447 A10 1.84188 0.00002 -0.00010 0.00024 0.00014 1.84201 A11 1.88726 0.00000 -0.00000 -0.00004 -0.00005 1.88722 A12 1.87786 0.00000 -0.00005 0.00003 -0.00002 1.87784 A13 1.91313 -0.00000 -0.00021 0.00007 -0.00014 1.91300 A14 1.88490 0.00000 0.00011 -0.00010 0.00001 1.88490 A15 1.93876 0.00000 0.00012 0.00002 0.00015 1.93890 A16 1.95793 -0.00000 -0.00003 -0.00004 -0.00006 1.95786 A17 1.89033 0.00000 0.00005 0.00001 0.00006 1.89038 D1 0.03312 -0.00001 -0.00028 -0.00003 -0.00031 0.03281 D2 2.20768 0.00000 0.00019 0.00002 0.00021 2.20789 D3 -2.06576 -0.00001 -0.00029 -0.00003 -0.00033 -2.06609 D4 -3.12526 -0.00000 -0.00007 -0.00013 -0.00020 -3.12545 D5 -0.95070 0.00001 0.00041 -0.00009 0.00032 -0.95038 D6 1.05905 -0.00000 -0.00008 -0.00014 -0.00022 1.05883 D7 -0.05895 -0.00000 0.00086 0.00026 0.00112 -0.05784 D8 -2.22568 -0.00000 0.00090 0.00015 0.00106 -2.22462 D9 1.99358 -0.00000 0.00067 0.00020 0.00087 1.99445 D10 2.84939 -0.00000 -0.00048 -0.00010 -0.00058 2.84881 D11 0.73920 -0.00001 -0.00048 -0.00019 -0.00067 0.73854 D12 -1.31680 -0.00001 -0.00048 -0.00018 -0.00066 -1.31747 D13 -1.27114 0.00000 -0.00021 -0.00003 -0.00024 -1.27137 D14 2.90186 0.00000 -0.00021 -0.00011 -0.00032 2.90154 D15 0.84586 -0.00000 -0.00021 -0.00011 -0.00032 0.84554 D16 0.83870 0.00000 0.00010 -0.00003 0.00008 0.83878 D17 -1.27149 0.00000 0.00011 -0.00012 -0.00001 -1.27149 D18 2.95569 0.00000 0.00011 -0.00011 -0.00000 2.95569 D19 2.85576 0.00003 0.00514 0.00309 0.00822 2.86399 D20 -1.33341 0.00003 0.00493 0.00321 0.00813 -1.32528 D21 0.78511 0.00003 0.00505 0.00321 0.00826 0.79337 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.009108 0.001800 NO RMS Displacement 0.001932 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213884 0.000000 3 C 2.388068 1.517153 0.000000 4 O 2.659986 2.400652 1.402314 0.000000 5 O 4.681894 3.709668 2.380716 2.938906 0.000000 6 C 3.488506 2.512300 1.532104 2.430754 1.417066 7 H 2.026582 1.108658 2.248849 3.407089 4.029795 8 H 3.051820 2.114762 1.107202 2.071608 2.487851 9 H 2.044241 2.249718 1.912053 0.977314 3.833751 10 H 5.387736 4.437745 3.213298 3.691196 0.968630 11 H 3.732597 2.624758 2.168649 3.358886 2.086753 12 H 3.565305 2.861438 2.144196 2.589547 2.096102 6 7 8 9 10 6 C 0.000000 7 H 2.823986 0.000000 8 H 2.126692 2.551954 0.000000 9 H 3.086312 3.354386 2.643466 0.000000 10 H 1.949498 4.691223 3.434715 4.556690 0.000000 11 H 1.104531 2.474520 2.540870 3.880353 2.434222 12 H 1.099625 3.298872 3.027975 3.088303 2.263029 11 12 11 H 0.000000 12 H 1.786712 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.328399 -0.195850 -0.217496 2 6 0 1.310029 -0.705178 0.203243 3 6 0 0.033068 0.096200 0.373292 4 8 0 0.220361 1.418259 -0.055156 5 8 0 -2.335079 -0.017648 0.157134 6 6 0 -1.136661 -0.576405 -0.352435 7 1 0 1.275995 -1.773929 0.496049 8 1 0 -0.212638 0.065028 1.452437 9 1 0 1.163029 1.481391 -0.305224 10 1 0 -3.054006 -0.238530 -0.453276 11 1 0 -1.101901 -1.666881 -0.180266 12 1 0 -1.018537 -0.392871 -1.430181 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3207532 2.1496253 1.8266372 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 242.5617305143 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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) 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) SCF Done: E(RB+HF-LYP) = -343.554479283 A.U. after 8 cycles Convg = 0.5306D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000088986 RMS 0.000019378 Step number 18 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.13D+00 RLast= 1.44D-02 DXMaxT set to 7.01D-01 Eigenvalues --- 0.00158 0.00194 0.00314 0.01201 0.04134 Eigenvalues --- 0.05400 0.05857 0.05993 0.06071 0.08462 Eigenvalues --- 0.11297 0.13358 0.15691 0.15952 0.16973 Eigenvalues --- 0.17691 0.20295 0.22116 0.24187 0.28379 Eigenvalues --- 0.32283 0.34117 0.34556 0.35361 0.38875 Eigenvalues --- 0.45713 0.46548 0.51216 0.52392 1.00151 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.54262 -1.91695 0.50209 -0.34345 2.15194 DIIS coeff's: -2.18456 0.11254 0.11769 -0.00630 0.02468 DIIS coeff's: 0.03000 -0.00566 -0.02464 Cosine: 0.564 > 0.500 Length: 2.328 GDIIS step was calculated using 13 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00295294 RMS(Int)= 0.00001554 Iteration 2 RMS(Cart)= 0.00001346 RMS(Int)= 0.00000523 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000523 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.29391 0.00002 -0.00003 0.00004 0.00000 2.29391 R2 2.86700 0.00009 -0.00032 0.00018 -0.00014 2.86686 R3 2.09506 0.00002 0.00013 -0.00010 0.00003 2.09509 R4 2.64999 0.00003 -0.00042 0.00006 -0.00036 2.64963 R5 2.89526 -0.00001 0.00017 -0.00014 0.00003 2.89529 R6 2.09231 -0.00001 0.00020 -0.00003 0.00016 2.09247 R7 1.84686 -0.00003 0.00007 -0.00005 0.00002 1.84688 R8 2.67787 0.00002 -0.00014 0.00004 -0.00010 2.67777 R9 1.83045 0.00000 0.00008 -0.00000 0.00008 1.83053 R10 2.08726 -0.00000 -0.00002 0.00004 0.00003 2.08729 R11 2.07799 0.00001 0.00011 -0.00002 0.00009 2.07808 A1 2.12156 -0.00002 -0.00005 0.00014 0.00009 2.12164 A2 2.11973 -0.00002 0.00021 -0.00016 0.00004 2.11977 A3 2.04177 0.00004 -0.00016 0.00003 -0.00014 2.04164 A4 1.92978 -0.00001 0.00032 -0.00015 0.00017 1.92995 A5 1.93652 0.00003 -0.00006 0.00008 0.00000 1.93652 A6 1.85579 0.00001 -0.00044 -0.00000 -0.00046 1.85534 A7 1.95102 -0.00002 0.00041 -0.00004 0.00036 1.95139 A8 1.93261 0.00000 0.00017 0.00003 0.00021 1.93282 A9 1.85447 -0.00000 -0.00044 0.00010 -0.00035 1.85413 A10 1.84201 -0.00000 0.00011 -0.00016 -0.00005 1.84196 A11 1.88722 -0.00001 -0.00014 -0.00009 -0.00023 1.88699 A12 1.87784 -0.00001 -0.00003 -0.00019 -0.00022 1.87762 A13 1.91300 0.00000 -0.00029 0.00021 -0.00007 1.91292 A14 1.88490 0.00000 0.00014 -0.00013 0.00001 1.88491 A15 1.93890 0.00001 0.00029 -0.00007 0.00022 1.93913 A16 1.95786 0.00000 -0.00008 0.00009 0.00000 1.95787 A17 1.89038 -0.00000 -0.00004 0.00009 0.00005 1.89044 D1 0.03281 0.00000 -0.00374 -0.00012 -0.00386 0.02895 D2 2.20789 -0.00001 -0.00303 -0.00023 -0.00327 2.20462 D3 -2.06609 0.00000 -0.00386 -0.00007 -0.00393 -2.07002 D4 -3.12545 0.00000 -0.00445 -0.00012 -0.00458 -3.13003 D5 -0.95038 -0.00001 -0.00375 -0.00023 -0.00398 -0.95436 D6 1.05883 0.00000 -0.00458 -0.00008 -0.00465 1.05419 D7 -0.05784 -0.00000 0.00340 -0.00011 0.00329 -0.05454 D8 -2.22462 -0.00002 0.00298 -0.00006 0.00290 -2.22172 D9 1.99445 0.00000 0.00315 -0.00019 0.00296 1.99742 D10 2.84881 0.00001 -0.00095 0.00013 -0.00081 2.84800 D11 0.73854 0.00001 -0.00111 0.00020 -0.00090 0.73763 D12 -1.31747 0.00001 -0.00098 0.00005 -0.00093 -1.31839 D13 -1.27137 0.00000 -0.00028 -0.00004 -0.00032 -1.27170 D14 2.90154 0.00000 -0.00045 0.00003 -0.00041 2.90112 D15 0.84554 0.00000 -0.00032 -0.00012 -0.00044 0.84510 D16 0.83878 -0.00001 -0.00011 0.00004 -0.00008 0.83870 D17 -1.27149 -0.00001 -0.00028 0.00011 -0.00017 -1.27166 D18 2.95569 -0.00001 -0.00015 -0.00004 -0.00019 2.95550 D19 2.86399 0.00002 0.01050 0.00164 0.01214 2.87613 D20 -1.32528 0.00002 0.01030 0.00174 0.01204 -1.31324 D21 0.79337 0.00002 0.01039 0.00187 0.01226 0.80564 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.012512 0.001800 NO RMS Displacement 0.002953 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213885 0.000000 3 C 2.388058 1.517078 0.000000 4 O 2.660073 2.400577 1.402124 0.000000 5 O 4.681142 3.709310 2.380496 2.939082 0.000000 6 C 3.487387 2.512252 1.532121 2.430913 1.417014 7 H 2.026621 1.108674 2.248702 3.406957 4.029963 8 H 3.052790 2.114411 1.107289 2.071656 2.487258 9 H 2.044239 2.249547 1.911859 0.977324 3.833330 10 H 5.388366 4.437526 3.214440 3.696709 0.968672 11 H 3.730942 2.624323 2.168618 3.358872 2.086874 12 H 3.563770 2.861896 2.144252 2.589701 2.096098 6 7 8 9 10 6 C 0.000000 7 H 2.825439 0.000000 8 H 2.126504 2.549747 0.000000 9 H 3.085409 3.354195 2.644482 0.000000 10 H 1.949329 4.689620 3.433396 4.561086 0.000000 11 H 1.104544 2.475970 2.540660 3.879267 2.429666 12 H 1.099674 3.301924 3.027905 3.086705 2.266473 11 12 11 H 0.000000 12 H 1.786796 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.327762 -0.196992 -0.218697 2 6 0 1.309785 -0.705004 0.204581 3 6 0 0.032980 0.096753 0.373343 4 8 0 0.220946 1.418677 -0.054599 5 8 0 -2.334866 -0.017128 0.156323 6 6 0 -1.136386 -0.575792 -0.353058 7 1 0 1.276170 -1.772667 0.501438 8 1 0 -0.213562 0.065166 1.452374 9 1 0 1.163189 1.480793 -0.306558 10 1 0 -3.055456 -0.247307 -0.448733 11 1 0 -1.101463 -1.666324 -0.181189 12 1 0 -1.017895 -0.391859 -1.430746 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3166742 2.1500500 1.8270076 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 242.5678681461 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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) 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) SCF Done: E(RB+HF-LYP) = -343.554479325 A.U. after 9 cycles Convg = 0.5586D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000126545 RMS 0.000033232 Step number 19 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.97D-01 RLast= 2.40D-02 DXMaxT set to 7.01D-01 Eigenvalues --- 0.00132 0.00193 0.00312 0.01166 0.04108 Eigenvalues --- 0.05405 0.05808 0.05866 0.06213 0.08418 Eigenvalues --- 0.11298 0.13287 0.15503 0.15961 0.17060 Eigenvalues --- 0.17790 0.20070 0.22148 0.23605 0.28405 Eigenvalues --- 0.31030 0.34159 0.34600 0.34938 0.38794 Eigenvalues --- 0.46186 0.48023 0.51232 0.52231 1.00360 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.38425 -0.86609 -0.04180 0.52803 0.07988 DIIS coeff's: -0.23443 0.15449 -0.04727 0.03174 0.01374 DIIS coeff's: 0.00008 -0.00729 0.00467 Cosine: 0.939 > 0.500 Length: 1.236 GDIIS step was calculated using 13 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00153544 RMS(Int)= 0.00000259 Iteration 2 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.29391 0.00001 0.00001 -0.00000 0.00000 2.29392 R2 2.86686 0.00012 0.00044 0.00003 0.00047 2.86733 R3 2.09509 0.00001 0.00004 0.00000 0.00004 2.09513 R4 2.64963 0.00013 0.00038 0.00004 0.00042 2.65005 R5 2.89529 0.00001 -0.00013 -0.00001 -0.00014 2.89515 R6 2.09247 -0.00006 -0.00015 -0.00003 -0.00017 2.09230 R7 1.84688 -0.00004 -0.00012 0.00003 -0.00009 1.84678 R8 2.67777 0.00003 0.00004 0.00003 0.00007 2.67784 R9 1.83053 0.00000 0.00000 0.00001 0.00001 1.83054 R10 2.08729 -0.00001 0.00000 -0.00001 -0.00001 2.08727 R11 2.07808 0.00000 0.00003 -0.00000 0.00002 2.07810 A1 2.12164 -0.00003 -0.00016 -0.00003 -0.00019 2.12145 A2 2.11977 -0.00002 -0.00027 0.00008 -0.00019 2.11958 A3 2.04164 0.00005 0.00043 -0.00005 0.00039 2.04202 A4 1.92995 -0.00000 -0.00029 0.00002 -0.00027 1.92968 A5 1.93652 -0.00001 0.00021 -0.00008 0.00014 1.93666 A6 1.85534 0.00004 0.00055 0.00002 0.00057 1.85591 A7 1.95139 -0.00002 -0.00042 -0.00003 -0.00045 1.95094 A8 1.93282 -0.00001 -0.00025 0.00002 -0.00023 1.93258 A9 1.85413 0.00001 0.00027 0.00005 0.00032 1.85445 A10 1.84196 0.00003 0.00012 -0.00001 0.00011 1.84207 A11 1.88699 0.00000 -0.00004 0.00002 -0.00002 1.88697 A12 1.87762 -0.00001 0.00002 -0.00005 -0.00003 1.87759 A13 1.91292 0.00002 0.00003 0.00002 0.00005 1.91297 A14 1.88491 0.00000 0.00001 0.00001 0.00002 1.88493 A15 1.93913 0.00000 0.00002 0.00001 0.00004 1.93917 A16 1.95787 0.00000 0.00000 -0.00003 -0.00003 1.95784 A17 1.89044 -0.00001 -0.00009 0.00004 -0.00005 1.89038 D1 0.02895 0.00002 0.00396 -0.00001 0.00395 0.03291 D2 2.20462 -0.00001 0.00336 -0.00008 0.00328 2.20790 D3 -2.07002 0.00001 0.00409 -0.00005 0.00404 -2.06598 D4 -3.13003 0.00005 0.00448 -0.00002 0.00446 -3.12557 D5 -0.95436 0.00001 0.00388 -0.00009 0.00379 -0.95057 D6 1.05419 0.00004 0.00461 -0.00006 0.00455 1.05874 D7 -0.05454 -0.00002 -0.00383 -0.00016 -0.00399 -0.05854 D8 -2.22172 0.00001 -0.00359 -0.00006 -0.00365 -2.22537 D9 1.99742 0.00002 -0.00349 -0.00011 -0.00360 1.99382 D10 2.84800 0.00003 0.00051 0.00018 0.00069 2.84869 D11 0.73763 0.00002 0.00045 0.00018 0.00063 0.73827 D12 -1.31839 0.00002 0.00053 0.00012 0.00065 -1.31774 D13 -1.27170 0.00000 -0.00002 0.00013 0.00011 -1.27159 D14 2.90112 0.00000 -0.00008 0.00013 0.00005 2.90117 D15 0.84510 0.00000 0.00000 0.00007 0.00007 0.84517 D16 0.83870 -0.00002 -0.00040 0.00016 -0.00023 0.83847 D17 -1.27166 -0.00002 -0.00046 0.00017 -0.00029 -1.27195 D18 2.95550 -0.00002 -0.00037 0.00010 -0.00027 2.95523 D19 2.87613 -0.00000 0.00099 0.00013 0.00112 2.87724 D20 -1.31324 0.00001 0.00105 0.00013 0.00118 -1.31206 D21 0.80564 0.00000 0.00096 0.00016 0.00112 0.80676 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.004768 0.001800 NO RMS Displacement 0.001535 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213888 0.000000 3 C 2.388157 1.517326 0.000000 4 O 2.659929 2.400738 1.402346 0.000000 5 O 4.681830 3.709685 2.380439 2.938662 0.000000 6 C 3.488658 2.512513 1.532047 2.430663 1.417051 7 H 2.026536 1.108696 2.249201 3.407313 4.030201 8 H 3.051949 2.114996 1.107197 2.071614 2.487350 9 H 2.044204 2.249791 1.912094 0.977276 3.833653 10 H 5.389618 4.437847 3.214501 3.696689 0.968678 11 H 3.732649 2.624843 2.168587 3.358785 2.086928 12 H 3.565640 2.861832 2.144213 2.589327 2.096120 6 7 8 9 10 6 C 0.000000 7 H 2.824578 0.000000 8 H 2.126617 2.552404 0.000000 9 H 3.086489 3.354511 2.643266 0.000000 10 H 1.949356 4.689002 3.433434 4.562261 0.000000 11 H 1.104538 2.475059 2.540970 3.880438 2.429269 12 H 1.099686 3.299669 3.027951 3.088622 2.266814 11 12 11 H 0.000000 12 H 1.786766 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.328459 -0.196268 -0.217122 2 6 0 1.309915 -0.705456 0.203376 3 6 0 0.032953 0.096322 0.373078 4 8 0 0.220778 1.418288 -0.055526 5 8 0 -2.334953 -0.016591 0.156827 6 6 0 -1.136830 -0.575861 -0.352831 7 1 0 1.275871 -1.774204 0.496338 8 1 0 -0.213085 0.065416 1.452150 9 1 0 1.163634 1.481312 -0.304762 10 1 0 -3.055992 -0.247450 -0.447445 11 1 0 -1.102302 -1.666382 -0.180853 12 1 0 -1.018614 -0.392152 -1.430600 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3211718 2.1495515 1.8265303 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 242.5581923693 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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) 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) SCF Done: E(RB+HF-LYP) = -343.554479719 A.U. after 9 cycles Convg = 0.3087D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000011463 RMS 0.000003572 Step number 20 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.44D+00 RLast= 1.21D-02 DXMaxT set to 7.01D-01 Eigenvalues --- 0.00131 0.00198 0.00309 0.01248 0.03951 Eigenvalues --- 0.05385 0.05511 0.05853 0.06134 0.08312 Eigenvalues --- 0.11291 0.13242 0.15193 0.15995 0.17086 Eigenvalues --- 0.17848 0.19771 0.22174 0.22837 0.28451 Eigenvalues --- 0.29869 0.34001 0.34498 0.34762 0.38600 Eigenvalues --- 0.42814 0.46271 0.51193 0.51505 0.99586 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.21880 -0.20049 -0.05483 0.13748 -0.10319 DIIS coeff's: -0.00370 0.06943 -0.05708 0.00189 -0.00837 DIIS coeff's: -0.00122 0.00126 0.00003 Cosine: 0.964 > 0.500 Length: 1.250 GDIIS step was calculated using 13 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00013066 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.29392 -0.00001 0.00000 -0.00001 -0.00001 2.29391 R2 2.86733 0.00001 0.00006 -0.00000 0.00006 2.86739 R3 2.09513 -0.00000 -0.00001 -0.00000 -0.00001 2.09512 R4 2.65005 0.00001 0.00005 0.00000 0.00005 2.65010 R5 2.89515 -0.00000 0.00001 -0.00001 0.00000 2.89515 R6 2.09230 -0.00001 -0.00004 -0.00000 -0.00005 2.09225 R7 1.84678 -0.00000 -0.00001 0.00001 -0.00000 1.84678 R8 2.67784 0.00001 0.00000 0.00001 0.00002 2.67785 R9 1.83054 0.00000 0.00000 -0.00000 0.00000 1.83054 R10 2.08727 -0.00000 0.00000 -0.00001 -0.00001 2.08727 R11 2.07810 -0.00000 0.00000 -0.00000 0.00000 2.07811 A1 2.12145 -0.00000 -0.00004 0.00001 -0.00003 2.12142 A2 2.11958 -0.00000 -0.00001 -0.00001 -0.00002 2.11956 A3 2.04202 0.00001 0.00006 -0.00000 0.00006 2.04208 A4 1.92968 -0.00000 -0.00004 -0.00001 -0.00005 1.92962 A5 1.93666 0.00000 -0.00003 -0.00001 -0.00004 1.93661 A6 1.85591 0.00000 0.00013 0.00002 0.00015 1.85606 A7 1.95094 -0.00000 -0.00004 -0.00000 -0.00004 1.95090 A8 1.93258 -0.00000 -0.00006 -0.00000 -0.00006 1.93252 A9 1.85445 0.00000 0.00005 0.00001 0.00006 1.85451 A10 1.84207 -0.00000 -0.00003 0.00000 -0.00003 1.84204 A11 1.88697 -0.00000 -0.00002 0.00001 -0.00001 1.88696 A12 1.87759 0.00000 -0.00003 0.00002 -0.00001 1.87758 A13 1.91297 -0.00000 0.00002 -0.00002 0.00001 1.91298 A14 1.88493 -0.00000 -0.00001 0.00000 -0.00000 1.88493 A15 1.93917 -0.00000 0.00001 -0.00002 -0.00000 1.93916 A16 1.95784 0.00000 0.00001 -0.00000 0.00001 1.95785 A17 1.89038 0.00000 -0.00001 0.00001 -0.00000 1.89038 D1 0.03291 0.00000 -0.00014 -0.00001 -0.00015 0.03276 D2 2.20790 -0.00000 -0.00025 -0.00003 -0.00027 2.20762 D3 -2.06598 0.00000 -0.00013 -0.00002 -0.00014 -2.06612 D4 -3.12557 0.00000 -0.00004 -0.00001 -0.00005 -3.12562 D5 -0.95057 -0.00000 -0.00015 -0.00003 -0.00018 -0.95075 D6 1.05874 0.00000 -0.00003 -0.00001 -0.00004 1.05869 D7 -0.05854 -0.00000 0.00030 -0.00004 0.00027 -0.05827 D8 -2.22537 0.00000 0.00040 -0.00001 0.00039 -2.22497 D9 1.99382 0.00000 0.00041 -0.00002 0.00039 1.99420 D10 2.84869 0.00000 0.00020 0.00003 0.00022 2.84891 D11 0.73827 0.00000 0.00019 0.00004 0.00023 0.73850 D12 -1.31774 0.00000 0.00019 0.00004 0.00023 -1.31751 D13 -1.27159 -0.00000 0.00009 0.00000 0.00009 -1.27149 D14 2.90117 -0.00000 0.00008 0.00002 0.00010 2.90127 D15 0.84517 -0.00000 0.00008 0.00002 0.00010 0.84527 D16 0.83847 -0.00000 0.00003 0.00001 0.00003 0.83850 D17 -1.27195 -0.00000 0.00001 0.00003 0.00004 -1.27191 D18 2.95523 -0.00000 0.00002 0.00002 0.00004 2.95527 D19 2.87724 0.00000 0.00022 0.00002 0.00024 2.87748 D20 -1.31206 0.00000 0.00023 0.00001 0.00024 -1.31182 D21 0.80676 0.00000 0.00023 0.00001 0.00024 0.80700 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000328 0.001800 YES RMS Displacement 0.000131 0.001200 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2139 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5173 -DE/DX = 0.0 ! ! R3 R(2,7) 1.1087 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R5 R(3,6) 1.532 -DE/DX = 0.0 ! ! R6 R(3,8) 1.1072 -DE/DX = 0.0 ! ! R7 R(4,9) 0.9773 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4171 -DE/DX = 0.0 ! ! R9 R(5,10) 0.9687 -DE/DX = 0.0 ! ! R10 R(6,11) 1.1045 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0997 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.5501 -DE/DX = 0.0 ! ! A2 A(1,2,7) 121.4433 -DE/DX = 0.0 ! ! A3 A(3,2,7) 116.9993 -DE/DX = 0.0 ! ! A4 A(2,3,4) 110.5623 -DE/DX = 0.0 ! ! A5 A(2,3,6) 110.9623 -DE/DX = 0.0 ! ! A6 A(2,3,8) 106.3358 -DE/DX = 0.0 ! ! A7 A(4,3,6) 111.7805 -DE/DX = 0.0 ! ! A8 A(4,3,8) 110.7289 -DE/DX = 0.0 ! ! A9 A(6,3,8) 106.252 -DE/DX = 0.0 ! ! A10 A(3,4,9) 105.5428 -DE/DX = 0.0 ! ! A11 A(6,5,10) 108.1156 -DE/DX = 0.0 ! ! A12 A(3,6,5) 107.578 -DE/DX = 0.0 ! ! A13 A(3,6,11) 109.6052 -DE/DX = 0.0 ! ! A14 A(3,6,12) 107.9987 -DE/DX = 0.0 ! ! A15 A(5,6,11) 111.106 -DE/DX = 0.0 ! ! A16 A(5,6,12) 112.176 -DE/DX = 0.0 ! ! A17 A(11,6,12) 108.3109 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 1.8854 -DE/DX = 0.0 ! ! D2 D(1,2,3,6) 126.5033 -DE/DX = 0.0 ! ! D3 D(1,2,3,8) -118.3718 -DE/DX = 0.0 ! ! D4 D(7,2,3,4) -179.0817 -DE/DX = 0.0 ! ! D5 D(7,2,3,6) -54.4638 -DE/DX = 0.0 ! ! D6 D(7,2,3,8) 60.6611 -DE/DX = 0.0 ! ! D7 D(2,3,4,9) -3.354 -DE/DX = 0.0 ! ! D8 D(6,3,4,9) -127.504 -DE/DX = 0.0 ! ! D9 D(8,3,4,9) 114.2372 -DE/DX = 0.0 ! ! D10 D(2,3,6,5) 163.2179 -DE/DX = 0.0 ! ! D11 D(2,3,6,11) 42.2995 -DE/DX = 0.0 ! ! D12 D(2,3,6,12) -75.5009 -DE/DX = 0.0 ! ! D13 D(4,3,6,5) -72.8566 -DE/DX = 0.0 ! ! D14 D(4,3,6,11) 166.225 -DE/DX = 0.0 ! ! D15 D(4,3,6,12) 48.4246 -DE/DX = 0.0 ! ! D16 D(8,3,6,5) 48.0408 -DE/DX = 0.0 ! ! D17 D(8,3,6,11) -72.8776 -DE/DX = 0.0 ! ! D18 D(8,3,6,12) 169.322 -DE/DX = 0.0 ! ! D19 D(10,5,6,3) 164.8538 -DE/DX = 0.0 ! ! D20 D(10,5,6,11) -75.1752 -DE/DX = 0.0 ! ! D21 D(10,5,6,12) 46.2239 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213888 0.000000 3 C 2.388157 1.517326 0.000000 4 O 2.659929 2.400738 1.402346 0.000000 5 O 4.681830 3.709685 2.380439 2.938662 0.000000 6 C 3.488658 2.512513 1.532047 2.430663 1.417051 7 H 2.026536 1.108696 2.249201 3.407313 4.030201 8 H 3.051949 2.114996 1.107197 2.071614 2.487350 9 H 2.044204 2.249791 1.912094 0.977276 3.833653 10 H 5.389618 4.437847 3.214501 3.696689 0.968678 11 H 3.732649 2.624843 2.168587 3.358785 2.086928 12 H 3.565640 2.861832 2.144213 2.589327 2.096120 6 7 8 9 10 6 C 0.000000 7 H 2.824578 0.000000 8 H 2.126617 2.552404 0.000000 9 H 3.086489 3.354511 2.643266 0.000000 10 H 1.949356 4.689002 3.433434 4.562261 0.000000 11 H 1.104538 2.475059 2.540970 3.880438 2.429269 12 H 1.099686 3.299669 3.027951 3.088622 2.266814 11 12 11 H 0.000000 12 H 1.786766 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.328459 -0.196268 -0.217122 2 6 0 1.309915 -0.705456 0.203376 3 6 0 0.032953 0.096322 0.373078 4 8 0 0.220778 1.418288 -0.055526 5 8 0 -2.334953 -0.016591 0.156827 6 6 0 -1.136830 -0.575861 -0.352831 7 1 0 1.275871 -1.774204 0.496338 8 1 0 -0.213085 0.065416 1.452150 9 1 0 1.163634 1.481312 -0.304762 10 1 0 -3.055992 -0.247450 -0.447445 11 1 0 -1.102302 -1.666382 -0.180853 12 1 0 -1.018614 -0.392152 -1.430600 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3211718 2.1495515 1.8265303 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17871 -19.15404 -19.14467 -10.29732 -10.25290 Alpha occ. eigenvalues -- -10.24906 -1.07820 -1.03284 -1.01528 -0.77320 Alpha occ. eigenvalues -- -0.65885 -0.59148 -0.53820 -0.52069 -0.49062 Alpha occ. eigenvalues -- -0.46382 -0.44011 -0.42150 -0.39032 -0.35540 Alpha occ. eigenvalues -- -0.35115 -0.28794 -0.27990 -0.26879 Alpha virt. eigenvalues -- -0.04650 0.06663 0.09898 0.10948 0.13673 Alpha virt. eigenvalues -- 0.14314 0.16201 0.19798 0.21105 0.24648 Alpha virt. eigenvalues -- 0.28741 0.32045 0.50800 0.54704 0.55390 Alpha virt. eigenvalues -- 0.57969 0.62408 0.63990 0.66738 0.69676 Alpha virt. eigenvalues -- 0.70456 0.74251 0.80663 0.81604 0.82569 Alpha virt. eigenvalues -- 0.85252 0.86375 0.89900 0.92356 0.96280 Alpha virt. eigenvalues -- 0.97031 1.00246 1.02187 1.06840 1.09400 Alpha virt. eigenvalues -- 1.17043 1.21009 1.22703 1.28530 1.37018 Alpha virt. eigenvalues -- 1.46659 1.48801 1.49695 1.57532 1.61361 Alpha virt. eigenvalues -- 1.68602 1.69822 1.75585 1.76952 1.78094 Alpha virt. eigenvalues -- 1.85566 1.89995 1.91701 1.99247 2.01880 Alpha virt. eigenvalues -- 2.04058 2.08630 2.10402 2.21954 2.31098 Alpha virt. eigenvalues -- 2.35000 2.38464 2.44016 2.47127 2.49246 Alpha virt. eigenvalues -- 2.54725 2.61226 2.67936 2.85005 2.88030 Alpha virt. eigenvalues -- 2.90537 2.97033 3.71456 3.79218 3.94488 Alpha virt. eigenvalues -- 4.14519 4.26290 4.51809 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.392498 2 C 0.220350 3 C 0.084086 4 O -0.627079 5 O -0.606571 6 C -0.033947 7 H 0.128610 8 H 0.163070 9 H 0.407220 10 H 0.398652 11 H 0.116376 12 H 0.141730 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.392498 2 C 0.348961 3 C 0.247156 4 O -0.219859 5 O -0.207918 6 C 0.224159 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 639.2637 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1213 Y= -2.6965 Z= -0.6178 Tot= 2.9850 1\1\GINC-CHIANINA\FOpt\RB3LYP\6-31G(d)\C3H6O3\MILO\17-May-2006\0\\#T B 3LYP/6-31G* OPT=GDIIS\\D_L_glyceraldehyde_5231\\0,1\O,1.7064577808,1.5 531868584,0.4277789626\C,0.8006166282,1.2311512368,-0.3133473606\C,0.2 072050236,-0.1649669043,-0.2817854781\O,0.8198353527,-0.9381296997,0.7 1494809\O,-1.8329830738,-1.3767477058,-0.4707599174\C,-1.3135567049,-0 .1102457196,-0.1044244767\H,0.3808263549,1.9398269938,-1.0554805617\H, 0.3868686321,-0.6024179282,-1.282906117\H,1.5186775388,-0.3701020526,1 .0944646653\H,-2.7417542316,-1.4364887792,-0.1407544578\H,-1.732230494 8,0.6902964596,-0.7399152366\H,-1.5244579581,0.1367780051,0.9461985191 \\Version=IA64L-G03RevC.02\State=1-A\HF=-343.5544797\RMSD=3.087e-09\RM SF=6.823e-06\Dipole=-0.9392474,0.6272385,-0.3218422\PG=C01 [X(C3H6O3)] \\@ AN AIRPLANE IS A COLLECTION OF SPARE PARTS FLYING IN CLOSE FORMATION. Job cpu time: 0 days 0 hours 7 minutes 20.6 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 28 Scr= 1 Normal termination of Gaussian 03 at Wed May 17 00:24:01 2006. Initial command: /usr2/g03/l1.exe /chianina/data/milo/scratch/Gau-21638.inp -scrdir=/chianina/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 22349. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 17-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 ------------------------------------------------- ----------------------- D_L_glyceraldehyde_5231 ----------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 O,0,1.7064577808,1.5531868584,0.4277789626 C,0,0.8006166282,1.2311512368,-0.3133473606 C,0,0.2072050236,-0.1649669043,-0.2817854781 O,0,0.8198353527,-0.9381296997,0.71494809 O,0,-1.8329830738,-1.3767477058,-0.4707599174 C,0,-1.3135567049,-0.1102457196,-0.1044244767 H,0,0.3808263549,1.9398269938,-1.0554805617 H,0,0.3868686321,-0.6024179282,-1.282906117 H,0,1.5186775388,-0.3701020526,1.0944646653 H,0,-2.7417542316,-1.4364887792,-0.1407544578 H,0,-1.7322304948,0.6902964596,-0.7399152366 H,0,-1.5244579581,0.1367780051,0.9461985191 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213888 0.000000 3 C 2.388157 1.517326 0.000000 4 O 2.659929 2.400738 1.402346 0.000000 5 O 4.681830 3.709685 2.380439 2.938662 0.000000 6 C 3.488658 2.512513 1.532047 2.430663 1.417051 7 H 2.026536 1.108696 2.249201 3.407313 4.030201 8 H 3.051949 2.114996 1.107197 2.071614 2.487350 9 H 2.044204 2.249791 1.912094 0.977276 3.833653 10 H 5.389618 4.437847 3.214501 3.696689 0.968678 11 H 3.732649 2.624843 2.168587 3.358785 2.086928 12 H 3.565640 2.861832 2.144213 2.589327 2.096120 6 7 8 9 10 6 C 0.000000 7 H 2.824578 0.000000 8 H 2.126617 2.552404 0.000000 9 H 3.086489 3.354511 2.643266 0.000000 10 H 1.949356 4.689002 3.433434 4.562261 0.000000 11 H 1.104538 2.475059 2.540970 3.880438 2.429269 12 H 1.099686 3.299669 3.027951 3.088622 2.266814 11 12 11 H 0.000000 12 H 1.786766 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.328459 -0.196268 -0.217122 2 6 0 1.309915 -0.705456 0.203376 3 6 0 0.032953 0.096322 0.373078 4 8 0 0.220778 1.418288 -0.055526 5 8 0 -2.334953 -0.016591 0.156827 6 6 0 -1.136830 -0.575861 -0.352831 7 1 0 1.275871 -1.774204 0.496338 8 1 0 -0.213085 0.065416 1.452150 9 1 0 1.163634 1.481312 -0.304762 10 1 0 -3.055992 -0.247450 -0.447445 11 1 0 -1.102302 -1.666382 -0.180853 12 1 0 -1.018614 -0.392152 -1.430600 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3211718 2.1495515 1.8265303 84 basis functions, 126 primitive gaussians, 84 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 242.5581923693 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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) 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) SCF Done: E(RPBE+HF-PBE) = -341.315932249 A.U. after 12 cycles Convg = 0.3289D-08 -V/T = 2.0076 S**2 = 0.0000 NROrb= 84 NOA= 24 NOB= 24 NVA= 60 NVB= 60 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 O Isotropic = -272.7955 Anisotropy = 1051.4317 XX= -634.4794 YX= -142.8995 ZX= 342.4069 XY= -131.0178 YY= -451.7432 ZY= 264.4967 XZ= 318.5702 YZ= 266.1706 ZZ= 267.8363 Eigenvalues: -862.9381 -383.6072 428.1590 2 C Isotropic = 22.1967 Anisotropy = 155.9727 XX= 16.0699 YX= 21.7690 ZX= 27.8368 XY= 12.8332 YY= -55.5270 ZY= 45.7638 XZ= 28.0138 YZ= 42.1171 ZZ= 106.0471 Eigenvalues: -67.9445 8.3561 126.1785 3 C Isotropic = 132.7688 Anisotropy = 25.4198 XX= 116.9589 YX= -20.3765 ZX= 16.6144 XY= -1.6426 YY= 145.9734 ZY= 1.1353 XZ= 12.1476 YZ= 9.6883 ZZ= 135.3743 Eigenvalues: 105.3886 143.2025 149.7154 4 O Isotropic = 333.2480 Anisotropy = 33.5275 XX= 352.9707 YX= 24.4083 ZX= -5.7293 XY= -2.1051 YY= 307.3920 ZY= 12.0841 XZ= 1.2612 YZ= -0.3300 ZZ= 339.3813 Eigenvalues: 303.7212 340.4232 355.5997 5 O Isotropic = 320.2460 Anisotropy = 98.7171 XX= 342.2745 YX= 17.3255 ZX= 22.3173 XY= 41.6280 YY= 281.7351 ZY= 4.0795 XZ= 56.0564 YZ= 12.5611 ZZ= 336.7283 Eigenvalues: 268.7563 305.9243 386.0574 6 C Isotropic = 146.4518 Anisotropy = 36.5178 XX= 167.5672 YX= 0.6701 ZX= -12.2633 XY= -8.0600 YY= 139.2799 ZY= 3.3574 XZ= -7.7548 YZ= 1.9134 ZZ= 132.5082 Eigenvalues: 129.5757 138.9827 170.7970 7 H Isotropic = 22.2677 Anisotropy = 3.9746 XX= 22.8403 YX= -0.5970 ZX= 1.3322 XY= -3.8049 YY= 22.0233 ZY= 0.8120 XZ= 1.4535 YZ= -0.0039 ZZ= 21.9394 Eigenvalues: 19.5539 22.3317 24.9174 8 H Isotropic = 27.5189 Anisotropy = 7.1512 XX= 24.2501 YX= 2.4265 ZX= 2.2478 XY= 0.8663 YY= 26.3743 ZY= -1.4220 XZ= -1.2260 YZ= -1.4650 ZZ= 31.9323 Eigenvalues: 23.1998 27.0706 32.2864 9 H Isotropic = 29.3732 Anisotropy = 19.6193 XX= 40.3990 YX= 2.5617 ZX= -5.5051 XY= 2.5068 YY= 26.5281 ZY= -2.4952 XZ= -5.5032 YZ= -2.1741 ZZ= 21.1924 Eigenvalues: 19.3468 26.3200 42.4527 10 H Isotropic = 32.4563 Anisotropy = 20.1720 XX= 41.1498 YX= 1.7121 ZX= 7.7385 XY= 1.3825 YY= 24.8408 ZY= 3.5468 XZ= 7.8349 YZ= 3.4608 ZZ= 31.3783 Eigenvalues: 23.0800 28.3847 45.9043 11 H Isotropic = 27.9282 Anisotropy = 7.5618 XX= 27.4950 YX= -2.0071 ZX= -0.4601 XY= -0.5794 YY= 32.5670 ZY= 0.4695 XZ= 0.1198 YZ= 1.3418 ZZ= 23.7225 Eigenvalues: 23.6303 27.1849 32.9694 12 H Isotropic = 28.3890 Anisotropy = 6.6549 XX= 28.5568 YX= 0.0490 ZX= -2.5906 XY= -0.0873 YY= 24.3850 ZY= 2.1891 XZ= 0.1335 YZ= 0.6868 ZZ= 32.2251 Eigenvalues: 24.1206 28.2208 32.8256 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15386 -19.10978 -19.10376 -10.28781 -10.23984 Alpha occ. eigenvalues -- -10.23617 -1.12863 -1.06056 -1.04252 -0.79783 Alpha occ. eigenvalues -- -0.67689 -0.60431 -0.55515 -0.53225 -0.50052 Alpha occ. eigenvalues -- -0.47700 -0.45098 -0.42925 -0.40159 -0.34895 Alpha occ. eigenvalues -- -0.34376 -0.28955 -0.27742 -0.26316 Alpha virt. eigenvalues -- -0.03466 0.10939 0.13282 0.14599 0.17434 Alpha virt. eigenvalues -- 0.17965 0.19696 0.23379 0.24760 0.28592 Alpha virt. eigenvalues -- 0.31598 0.39070 0.67056 0.72556 0.74675 Alpha virt. eigenvalues -- 0.75966 0.79673 0.82670 0.85506 0.86831 Alpha virt. eigenvalues -- 0.91476 0.93259 1.02182 1.03496 1.05930 Alpha virt. eigenvalues -- 1.08165 1.14242 1.35343 1.49201 1.53446 Alpha virt. eigenvalues -- 1.56264 1.59602 1.60925 1.61953 1.65338 Alpha virt. eigenvalues -- 1.69768 1.73358 1.81502 1.98520 2.02893 Alpha virt. eigenvalues -- 2.07883 2.10197 2.13505 2.17869 2.19199 Alpha virt. eigenvalues -- 2.22940 2.29456 2.33704 2.37407 2.44361 Alpha virt. eigenvalues -- 2.55263 2.58595 2.62909 2.64444 2.78403 Alpha virt. eigenvalues -- 2.82296 2.84755 3.18458 3.32719 3.43156 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.433307 2 C 0.306325 3 C -0.042625 4 O -0.481935 5 O -0.473629 6 C 0.004669 7 H 0.133536 8 H 0.201491 9 H 0.258272 10 H 0.259668 11 H 0.116775 12 H 0.150760 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.433307 2 C 0.439861 3 C 0.158866 4 O -0.223663 5 O -0.213961 6 C 0.272204 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 639.0932 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0172 Y= -2.7618 Z= -0.7036 Tot= 3.0261 1\1\GINC-CHIANINA\SP\RPBE1PBE\3-21G**\C3H6O3\MILO\17-May-2006\0\\#T PB E1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\D_L_glyceraldehyde_5231\ \0,1\O,0,1.7064577808,1.5531868584,0.4277789626\C,0,0.8006166282,1.231 1512368,-0.3133473606\C,0,0.2072050236,-0.1649669043,-0.2817854781\O,0 ,0.8198353527,-0.9381296997,0.71494809\O,0,-1.8329830738,-1.3767477058 ,-0.4707599174\C,0,-1.3135567049,-0.1102457196,-0.1044244767\H,0,0.380 8263549,1.9398269938,-1.0554805617\H,0,0.3868686321,-0.6024179282,-1.2 82906117\H,0,1.5186775388,-0.3701020526,1.0944646653\H,0,-2.7417542316 ,-1.4364887792,-0.1407544578\H,0,-1.7322304948,0.6902964596,-0.7399152 366\H,0,-1.5244579581,0.1367780051,0.9461985191\\Version=IA64L-G03RevC .02\State=1-A\HF=-341.3159322\RMSD=3.289e-09\Dipole=-0.9305036,0.68036 96,-0.2978168\PG=C01 [X(C3H6O3)]\\@ EXPERIMENTALISTS THINK SILICON IS REALLY FUN TO USE ITS PLACE IN NOVEL COMPOUNDS IS CERTAIN TO AMUSE THEY SIT ALL DAY IN LABORATORIES MAKING ALL THIS SLUDGE "LOADED WITH THE SILICON THEY SAY", TO ME IT LOOKS LIKE FUDGE. FOR HAPPY THOUGH THEY BE WITH CRUD, I'D LIKE TO KNOW A LITTLE ABOUT THE PI BONDS ON THE EDGE AND SIGMAS IN THE MIDDLE. SO LETS DERIVE A WAVEFUNCTION.....6-31G* USE AN OPTIMAL GEOMETRY AND SEE WHERE ELECTRONS ARE. BUT WHAT OF CORRELATION? ASKS THE WIRY LITTLE SKEPTIC. WE'LL THROW IN PERTURBATION AS AN ELECTRON ANTISEPTIC. AND WHEN THE PROGRAM GIVES US ANSWERS IN THEM WE CAN TRUST SINCE NOBODY CAN MAKE THE STUFF, WE HAVE NO CHOICE, WE MUST. SO THEORY GUYS HAVE GOT IT MADE, IN ROOMS FREE OF POLLUTION. INSTEAD OF PROBLEMS WITH THE REFLUX, THEY HAVE ONLY SOLUTIONS. AND WHEN THE FEDS ANNOUNCE THE LIST OF CARCINOGENIC TERRORS, THE THEORISTS SIT SAFELY AT THEIR TERMINALS FIXING ERRORS. IN OTHER WORDS, EXPERIMENTALISTS WILL LIKELY DIE OF CANCER FROM WORKING HARD YET FRUITLESSLY...TILL THEORY GIVES THE ANSWER. -- THOMAS A. HOLME, 1983 Job cpu time: 0 days 0 hours 0 minutes 13.7 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 28 Scr= 1 Normal termination of Gaussian 03 at Wed May 17 00:24:25 2006.