Entering Link 1 = C:\G09W\l1.exe PID= 3652. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 10-Nov-2011 ****************************************** %chk=D:\3rdyearlab-mod3\Diels-Alder\Regioselectivity2\MJWMaleic_AM1.chk --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.04516 -1.28676 0. C 0.34207 0.16106 0. C -0.73375 0.96661 -0.00029 C -2.01365 0.18673 -0.00113 H 1.39186 0.45754 0.00028 H -0.7451 2.05741 -0.00001 O -1.58088 -1.28676 0. O 0.96647 -2.29746 0.00037 O -3.26863 0.87225 -0.00157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4987 estimate D2E/DX2 ! ! R2 R(1,7) 1.5357 estimate D2E/DX2 ! ! R3 R(1,8) 1.43 estimate D2E/DX2 ! ! R4 R(2,3) 1.344 estimate D2E/DX2 ! ! R5 R(2,5) 1.0909 estimate D2E/DX2 ! ! R6 R(3,4) 1.4988 estimate D2E/DX2 ! ! R7 R(3,6) 1.0909 estimate D2E/DX2 ! ! R8 R(4,7) 1.5357 estimate D2E/DX2 ! ! R9 R(4,9) 1.43 estimate D2E/DX2 ! ! A1 A(2,1,7) 104.9736 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0 estimate D2E/DX2 ! ! A3 A(7,1,8) 135.0264 estimate D2E/DX2 ! ! A4 A(1,2,3) 111.8518 estimate D2E/DX2 ! ! A5 A(1,2,5) 120.7447 estimate D2E/DX2 ! ! A6 A(3,2,5) 127.4035 estimate D2E/DX2 ! ! A7 A(2,3,4) 111.8196 estimate D2E/DX2 ! ! A8 A(2,3,6) 127.4219 estimate D2E/DX2 ! ! A9 A(4,3,6) 120.7585 estimate D2E/DX2 ! ! A10 A(3,4,7) 104.9874 estimate D2E/DX2 ! ! A11 A(3,4,9) 120.0 estimate D2E/DX2 ! ! A12 A(7,4,9) 135.0126 estimate D2E/DX2 ! ! A13 A(1,7,4) 106.3677 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -0.0132 estimate D2E/DX2 ! ! D2 D(7,1,2,5) 179.9828 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.996 estimate D2E/DX2 ! ! D4 D(8,1,2,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,7,4) 0.0439 estimate D2E/DX2 ! ! D6 D(8,1,7,4) -179.9772 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -0.0248 estimate D2E/DX2 ! ! D8 D(1,2,3,6) 179.9769 estimate D2E/DX2 ! ! D9 D(5,2,3,4) 179.9795 estimate D2E/DX2 ! ! D10 D(5,2,3,6) -0.0188 estimate D2E/DX2 ! ! D11 D(2,3,4,7) 0.0519 estimate D2E/DX2 ! ! D12 D(2,3,4,9) -179.9984 estimate D2E/DX2 ! ! D13 D(6,3,4,7) -179.9497 estimate D2E/DX2 ! ! D14 D(6,3,4,9) 0.0 estimate D2E/DX2 ! ! D15 D(3,4,7,1) -0.057 estimate D2E/DX2 ! ! D16 D(9,4,7,1) -179.9953 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 48 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045157 -1.286765 0.000000 2 6 0 0.342071 0.161055 0.000000 3 6 0 -0.733745 0.966612 -0.000288 4 6 0 -2.013652 0.186731 -0.001130 5 1 0 1.391858 0.457543 0.000282 6 1 0 -0.745102 2.057408 -0.000006 7 8 0 -1.580882 -1.286765 0.000000 8 8 0 0.966471 -2.297462 0.000373 9 8 0 -3.268630 0.872246 -0.001573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498709 0.000000 3 C 2.356239 1.343987 0.000000 4 C 2.458895 2.355863 1.498792 0.000000 5 H 2.260005 1.090852 2.185713 3.416261 0.000000 6 H 3.416638 2.185887 1.090855 2.260233 2.669488 7 O 1.535725 2.407059 2.407353 1.535735 3.446708 8 O 1.430000 2.536569 3.680342 3.879736 2.787653 9 O 3.879704 3.680076 2.536641 1.430000 4.678903 6 7 8 9 6 H 0.000000 7 O 3.447031 0.000000 8 O 4.679143 2.740532 0.000000 9 O 2.787976 2.740405 5.289908 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.229475 -0.212007 0.000357 2 6 0 0.671910 1.179125 0.000357 3 6 0 -0.672077 1.179380 0.000069 4 6 0 -1.229419 -0.211931 -0.000773 5 1 0 1.334685 2.045547 0.000639 6 1 0 -1.334803 2.045844 0.000351 7 8 0 0.000005 -1.132254 0.000357 8 8 0 2.645000 -0.414957 0.000729 9 8 0 -2.644907 -0.415138 -0.001216 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3522796 1.8410916 1.4723892 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 169.2639120378 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=878908. SCF Done: E(RAM1) = 0.724514093955E-01 A.U. after 17 cycles Convg = 0.8002D-08 -V/T = 1.0032 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.46922 -1.30712 -1.29632 -1.25502 -1.00515 Alpha occ. eigenvalues -- -0.85428 -0.80158 -0.68370 -0.63065 -0.59964 Alpha occ. eigenvalues -- -0.58208 -0.56282 -0.55180 -0.49158 -0.48040 Alpha occ. eigenvalues -- -0.44363 -0.44259 -0.42653 Alpha virt. eigenvalues -- -0.09113 -0.02458 -0.01582 0.01224 0.03741 Alpha virt. eigenvalues -- 0.06549 0.10760 0.11695 0.12010 0.12960 Alpha virt. eigenvalues -- 0.16701 0.16840 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.681542 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.146639 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.146472 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.681637 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.805601 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805537 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 O 6.192733 0.000000 0.000000 8 O 0.000000 6.269910 0.000000 9 O 0.000000 0.000000 6.269928 Mulliken atomic charges: 1 1 C 0.318458 2 C -0.146639 3 C -0.146472 4 C 0.318363 5 H 0.194399 6 H 0.194463 7 O -0.192733 8 O -0.269910 9 O -0.269928 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.318458 2 C 0.047759 3 C 0.047991 4 C 0.318363 7 O -0.192733 8 O -0.269910 9 O -0.269928 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 3.7413 Z= 0.0001 Tot= 3.7413 N-N= 1.692639120378D+02 E-N=-2.877409224068D+02 KE=-2.287383549223D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.104104459 -0.106084215 0.000065399 2 6 -0.005405690 -0.019404485 -0.000001704 3 6 -0.017155826 -0.010840899 -0.000057635 4 6 -0.131210325 0.069996947 0.000105809 5 1 0.003163862 -0.001663017 0.000009014 6 1 -0.002486018 0.002543288 -0.000007731 7 8 0.037489064 0.050087674 -0.000106323 8 8 -0.205038786 0.165422497 -0.000070206 9 8 0.216539260 -0.150057790 0.000063375 ------------------------------------------------------------------- Cartesian Forces: Max 0.216539260 RMS 0.083394797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.261971193 RMS 0.066175244 Search for a local minimum. Step number 1 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00457 0.00541 0.00557 0.01595 0.01630 Eigenvalues --- 0.02147 0.16000 0.16000 0.22643 0.24694 Eigenvalues --- 0.25000 0.25000 0.28333 0.28529 0.31449 Eigenvalues --- 0.32337 0.34714 0.34714 0.40989 0.40989 Eigenvalues --- 0.54026 RFO step: Lambda=-2.59574227D-01 EMin= 4.56842171D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.469 Iteration 1 RMS(Cart)= 0.06753125 RMS(Int)= 0.00123251 Iteration 2 RMS(Cart)= 0.00184226 RMS(Int)= 0.00000361 Iteration 3 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000175 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83215 -0.02556 0.00000 -0.02030 -0.02030 2.81185 R2 2.90210 -0.09341 0.00000 -0.08041 -0.08042 2.82168 R3 2.70231 -0.26197 0.00000 -0.18366 -0.18366 2.51865 R4 2.53977 -0.01226 0.00000 -0.00658 -0.00657 2.53320 R5 2.06141 0.00259 0.00000 0.00201 0.00201 2.06342 R6 2.83231 -0.02558 0.00000 -0.02032 -0.02032 2.81199 R7 2.06142 0.00257 0.00000 0.00199 0.00199 2.06340 R8 2.90212 -0.09343 0.00000 -0.08044 -0.08044 2.82168 R9 2.70231 -0.26197 0.00000 -0.18366 -0.18366 2.51865 A1 1.83214 0.02922 0.00000 0.02719 0.02719 1.85932 A2 2.09440 0.02308 0.00000 0.02112 0.02112 2.11551 A3 2.35665 -0.05229 0.00000 -0.04830 -0.04830 2.30835 A4 1.95218 -0.02522 0.00000 -0.02313 -0.02313 1.92905 A5 2.10739 0.01008 0.00000 0.00873 0.00873 2.11612 A6 2.22361 0.01515 0.00000 0.01440 0.01440 2.23801 A7 1.95162 -0.02510 0.00000 -0.02301 -0.02301 1.92861 A8 2.22393 0.01509 0.00000 0.01434 0.01434 2.23827 A9 2.10763 0.01002 0.00000 0.00867 0.00867 2.11630 A10 1.83238 0.02917 0.00000 0.02714 0.02714 1.85952 A11 2.09440 0.02309 0.00000 0.02113 0.02113 2.11553 A12 2.35641 -0.05226 0.00000 -0.04828 -0.04827 2.30814 A13 1.85647 -0.00806 0.00000 -0.00818 -0.00819 1.84828 D1 -0.00023 0.00001 0.00000 0.00001 0.00001 -0.00022 D2 3.14129 0.00001 0.00000 0.00002 0.00002 3.14131 D3 -3.14152 0.00000 0.00000 -0.00001 -0.00001 -3.14153 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00077 -0.00003 0.00000 -0.00004 -0.00004 0.00073 D6 -3.14119 0.00001 0.00000 0.00001 0.00001 -3.14119 D7 -0.00043 0.00002 0.00000 0.00004 0.00004 -0.00040 D8 3.14119 0.00000 0.00000 0.00001 0.00001 3.14120 D9 3.14123 0.00002 0.00000 0.00003 0.00003 3.14126 D10 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00032 D11 0.00091 -0.00003 0.00000 -0.00005 -0.00005 0.00086 D12 -3.14157 -0.00001 0.00000 0.00000 0.00000 -3.14156 D13 -3.14071 -0.00001 0.00000 -0.00003 -0.00003 -3.14074 D14 0.00000 0.00000 0.00000 0.00002 0.00003 0.00003 D15 -0.00099 0.00003 0.00000 0.00005 0.00005 -0.00095 D16 -3.14151 -0.00006 0.00000 -0.00008 -0.00007 -3.14158 Item Value Threshold Converged? Maximum Force 0.261971 0.000450 NO RMS Force 0.066175 0.000300 NO Maximum Displacement 0.257897 0.001800 NO RMS Displacement 0.067271 0.001200 NO Predicted change in Energy=-1.049193D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070327 -1.257386 -0.000010 2 6 0 0.347209 0.170799 0.000005 3 6 0 -0.725854 0.974229 -0.000287 4 6 0 -1.978397 0.170860 -0.001081 5 1 0 1.402171 0.452454 0.000290 6 1 0 -0.752922 2.065800 -0.000019 7 8 0 -1.563486 -1.263505 -0.000037 8 8 0 0.829997 -2.240141 0.000319 9 8 0 -3.175162 0.757496 -0.001522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487968 0.000000 3 C 2.325902 1.340509 0.000000 4 C 2.383404 2.325606 1.488040 0.000000 5 H 2.256503 1.091913 2.191059 3.392276 0.000000 6 H 3.392565 2.191191 1.091907 2.256676 2.692083 7 O 1.493171 2.389138 2.389367 1.493169 3.426315 8 O 1.332814 2.458804 3.571113 3.701352 2.752717 9 O 3.701318 3.570898 2.458878 1.332813 4.587486 6 7 8 9 6 H 0.000000 7 O 3.426555 0.000000 8 O 4.587675 2.585069 0.000000 9 O 2.752982 2.584946 5.002713 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.191723 -0.201448 -0.000064 2 6 0 0.670188 1.192126 -0.000020 3 6 0 -0.670321 1.192328 0.000178 4 6 0 -1.191681 -0.201389 -0.000265 5 1 0 1.345994 2.049775 -0.000082 6 1 0 -1.346089 2.049998 0.000593 7 8 0 -0.000003 -1.101087 0.000448 8 8 0 2.501398 -0.448724 -0.000185 9 8 0 -2.501315 -0.448874 -0.000198 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3005555 2.0323202 1.5897637 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 172.3503756186 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=878908. SCF Done: E(RAM1) = -0.360787928654E-01 A.U. after 14 cycles Convg = 0.3329D-08 -V/T = 0.9984 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.075944550 -0.089921721 0.000052113 2 6 0.002393658 -0.003561516 -0.000000447 3 6 -0.004148576 0.001135279 -0.000046088 4 6 -0.107740726 0.047535150 0.000096884 5 1 0.001815995 -0.001667141 0.000008114 6 1 -0.002110033 0.001259890 -0.000008040 7 8 0.027966408 0.037360226 -0.000093463 8 8 -0.152486401 0.120240103 -0.000050800 9 8 0.158365125 -0.112380271 0.000041725 ------------------------------------------------------------------- Cartesian Forces: Max 0.158365125 RMS 0.062469765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.191665102 RMS 0.049277768 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.09D-01 DEPred=-1.05D-01 R= 1.03D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.03D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00453 0.00557 0.00576 0.01571 0.01637 Eigenvalues --- 0.02156 0.15998 0.16000 0.20651 0.22669 Eigenvalues --- 0.25000 0.25031 0.28076 0.28502 0.31396 Eigenvalues --- 0.31945 0.34713 0.34714 0.40989 0.45442 Eigenvalues --- 0.55003 RFO step: Lambda=-1.56751978D-02 EMin= 4.52794601D-03 Quartic linear search produced a step of 1.26467. Iteration 1 RMS(Cart)= 0.11609129 RMS(Int)= 0.02390081 Iteration 2 RMS(Cart)= 0.02401549 RMS(Int)= 0.00020382 Iteration 3 RMS(Cart)= 0.00026447 RMS(Int)= 0.00008423 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00008423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81185 -0.00443 -0.02567 0.09543 0.06981 2.88166 R2 2.82168 -0.07103 -0.10170 -0.01025 -0.11206 2.70962 R3 2.51865 -0.19167 -0.23226 -0.03600 -0.26826 2.25039 R4 2.53320 -0.00154 -0.00831 0.02739 0.01921 2.55241 R5 2.06342 0.00132 0.00254 -0.00346 -0.00092 2.06249 R6 2.81199 -0.00446 -0.02570 0.09539 0.06974 2.88173 R7 2.06340 0.00131 0.00251 -0.00343 -0.00092 2.06249 R8 2.82168 -0.07105 -0.10173 -0.01025 -0.11209 2.70959 R9 2.51865 -0.19166 -0.23226 -0.03598 -0.26825 2.25040 A1 1.85932 0.02014 0.03438 -0.02091 0.01343 1.87275 A2 2.11551 0.02924 0.02671 0.09891 0.12565 2.24116 A3 2.30835 -0.04938 -0.06109 -0.07801 -0.13907 2.16928 A4 1.92905 -0.02049 -0.02925 -0.00459 -0.03364 1.89542 A5 2.11612 0.00810 0.01104 0.00148 0.01241 2.12854 A6 2.23801 0.01239 0.01821 0.00311 0.02122 2.25923 A7 1.92861 -0.02039 -0.02910 -0.00453 -0.03343 1.89518 A8 2.23827 0.01234 0.01814 0.00308 0.02111 2.25939 A9 2.11630 0.00805 0.01096 0.00145 0.01232 2.12862 A10 1.85952 0.02010 0.03432 -0.02093 0.01335 1.87286 A11 2.11553 0.02925 0.02673 0.09888 0.12563 2.24116 A12 2.30814 -0.04935 -0.06105 -0.07795 -0.13898 2.16916 A13 1.84828 0.00064 -0.01036 0.05095 0.04029 1.88857 D1 -0.00022 0.00001 0.00001 0.00013 0.00013 -0.00009 D2 3.14131 0.00001 0.00002 0.00011 0.00013 3.14144 D3 -3.14153 0.00000 -0.00001 0.00003 0.00000 -3.14153 D4 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 D5 0.00073 -0.00003 -0.00005 -0.00019 -0.00024 0.00049 D6 -3.14119 0.00001 0.00001 -0.00004 -0.00006 -3.14125 D7 -0.00040 0.00002 0.00005 0.00003 0.00007 -0.00032 D8 3.14120 0.00000 0.00002 -0.00002 0.00000 3.14121 D9 3.14126 0.00002 0.00004 0.00005 0.00007 3.14134 D10 -0.00032 0.00000 0.00001 -0.00001 0.00000 -0.00032 D11 0.00086 -0.00003 -0.00006 -0.00017 -0.00023 0.00063 D12 -3.14156 -0.00001 0.00000 -0.00002 0.00002 -3.14155 D13 -3.14074 -0.00001 -0.00004 -0.00012 -0.00016 -3.14090 D14 0.00003 0.00001 0.00003 0.00003 0.00008 0.00011 D15 -0.00095 0.00003 0.00006 0.00021 0.00027 -0.00068 D16 -3.14158 -0.00006 -0.00009 -0.00009 -0.00013 3.14147 Item Value Threshold Converged? Maximum Force 0.191665 0.000450 NO RMS Force 0.049278 0.000300 NO Maximum Displacement 0.499482 0.001800 NO RMS Displacement 0.122240 0.001200 NO Predicted change in Energy=-1.098535D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089367 -1.232474 -0.000001 2 6 0 0.387407 0.215984 0.000018 3 6 0 -0.693855 1.025427 -0.000280 4 6 0 -1.949164 0.159597 -0.000978 5 1 0 1.447614 0.475153 0.000300 6 1 0 -0.744020 2.115694 -0.000033 7 8 0 -1.523052 -1.209478 -0.000203 8 8 0 0.565683 -2.226983 0.000267 9 8 0 -3.088018 0.507684 -0.001433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524908 0.000000 3 C 2.337419 1.350677 0.000000 4 C 2.323082 2.337252 1.524947 0.000000 5 H 2.297455 1.091424 2.211039 3.411404 0.000000 6 H 3.411569 2.211115 1.091420 2.297539 2.737634 7 O 1.433869 2.383652 2.383772 1.433855 3.415089 8 O 1.190856 2.449463 3.487780 3.467019 2.842417 9 O 3.466995 3.487645 2.449505 1.190862 4.535749 6 7 8 9 6 H 0.000000 7 O 3.415210 0.000000 8 O 4.535876 2.323388 0.000000 9 O 2.842538 2.323309 4.563763 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.161556 -0.174712 -0.000033 2 6 0 0.675288 1.270587 -0.000065 3 6 0 -0.675389 1.270681 0.000129 4 6 0 -1.161526 -0.174702 -0.000166 5 1 0 1.368762 2.113380 -0.000167 6 1 0 -1.368872 2.113462 0.000495 7 8 0 0.000002 -1.015411 0.000319 8 8 0 2.281914 -0.578365 -0.000108 9 8 0 -2.281849 -0.578470 -0.000150 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6937894 2.3651941 1.7476697 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 176.2678335880 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=878908. SCF Done: E(RAM1) = -0.111712874917 A.U. after 14 cycles Convg = 0.3311D-08 -V/T = 0.9953 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.034263746 0.080309847 -0.000009632 2 6 -0.017764853 -0.003819546 -0.000001334 3 6 0.001313855 -0.018207739 -0.000030323 4 6 0.086670775 -0.010208497 0.000124677 5 1 -0.001019427 -0.002432118 0.000005492 6 1 -0.002043968 -0.001669508 -0.000009664 7 8 0.008543426 0.011395871 -0.000047591 8 8 0.012089435 -0.052244265 0.000007913 9 8 -0.053525495 -0.003124046 -0.000039538 ------------------------------------------------------------------- Cartesian Forces: Max 0.086670775 RMS 0.028460689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.050280263 RMS 0.015850925 Search for a local minimum. Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -7.56D-02 DEPred=-1.10D-01 R= 6.88D-01 SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5144D+00 Trust test= 6.88D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00431 0.00609 0.00634 0.01545 0.01651 Eigenvalues --- 0.02178 0.15993 0.16000 0.21738 0.22703 Eigenvalues --- 0.25000 0.25082 0.28209 0.28501 0.31334 Eigenvalues --- 0.34710 0.34714 0.35283 0.40989 0.54535 Eigenvalues --- 0.93898 RFO step: Lambda=-2.30068542D-02 EMin= 4.31010871D-03 Quartic linear search produced a step of -0.05194. Iteration 1 RMS(Cart)= 0.06078032 RMS(Int)= 0.00285071 Iteration 2 RMS(Cart)= 0.00325445 RMS(Int)= 0.00005622 Iteration 3 RMS(Cart)= 0.00000865 RMS(Int)= 0.00005583 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88166 -0.01652 -0.00363 -0.03925 -0.04290 2.83876 R2 2.70962 -0.02944 0.00582 -0.12096 -0.11507 2.59455 R3 2.25039 0.05028 0.01393 0.04117 0.05511 2.30550 R4 2.55241 -0.01467 -0.00100 -0.02224 -0.02332 2.52909 R5 2.06249 -0.00157 0.00005 -0.00371 -0.00367 2.05883 R6 2.88173 -0.01653 -0.00362 -0.03930 -0.04295 2.83878 R7 2.06249 -0.00157 0.00005 -0.00373 -0.00368 2.05880 R8 2.70959 -0.02944 0.00582 -0.12098 -0.11509 2.59451 R9 2.25040 0.05027 0.01393 0.04116 0.05509 2.30550 A1 1.87275 0.00658 -0.00070 0.03153 0.03086 1.90361 A2 2.24116 0.01769 -0.00653 0.08309 0.07654 2.31770 A3 2.16928 -0.02426 0.00722 -0.11461 -0.10741 2.06187 A4 1.89542 -0.00504 0.00175 -0.02892 -0.02729 1.86812 A5 2.12854 0.00033 -0.00064 0.00173 0.00115 2.12968 A6 2.25923 0.00471 -0.00110 0.02719 0.02615 2.28538 A7 1.89518 -0.00499 0.00174 -0.02865 -0.02704 1.86814 A8 2.25939 0.00468 -0.00110 0.02704 0.02601 2.28540 A9 2.12862 0.00031 -0.00064 0.00161 0.00103 2.12965 A10 1.87286 0.00655 -0.00069 0.03141 0.03075 1.90361 A11 2.24116 0.01769 -0.00653 0.08310 0.07656 2.31772 A12 2.16916 -0.02424 0.00722 -0.11451 -0.10731 2.06185 A13 1.88857 -0.00309 -0.00209 -0.00537 -0.00727 1.88130 D1 -0.00009 0.00000 -0.00001 0.00011 0.00008 -0.00001 D2 3.14144 0.00001 -0.00001 0.00027 0.00025 -3.14149 D3 -3.14153 -0.00001 0.00000 -0.00023 -0.00024 3.14141 D4 0.00000 0.00000 0.00000 -0.00006 -0.00007 -0.00007 D5 0.00049 -0.00002 0.00001 -0.00060 -0.00057 -0.00008 D6 -3.14125 0.00000 0.00000 -0.00026 -0.00028 -3.14153 D7 -0.00032 0.00002 0.00000 0.00041 0.00041 0.00008 D8 3.14121 0.00001 0.00000 0.00023 0.00024 3.14145 D9 3.14134 0.00001 0.00000 0.00024 0.00022 3.14155 D10 -0.00032 0.00000 0.00000 0.00005 0.00005 -0.00027 D11 0.00063 -0.00002 0.00001 -0.00078 -0.00077 -0.00013 D12 -3.14155 0.00001 0.00000 0.00045 0.00050 -3.14105 D13 -3.14090 -0.00002 0.00001 -0.00062 -0.00062 -3.14152 D14 0.00011 0.00001 0.00000 0.00062 0.00064 0.00075 D15 -0.00068 0.00002 -0.00001 0.00083 0.00080 0.00013 D16 3.14147 -0.00002 0.00001 -0.00042 -0.00032 3.14115 Item Value Threshold Converged? Maximum Force 0.050280 0.000450 NO RMS Force 0.015851 0.000300 NO Maximum Displacement 0.224958 0.001800 NO RMS Displacement 0.062730 0.001200 NO Predicted change in Energy=-1.210961D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111429 -1.174688 0.000030 2 6 0 0.396895 0.238901 0.000128 3 6 0 -0.674554 1.040859 -0.000301 4 6 0 -1.887565 0.154709 -0.000561 5 1 0 1.461601 0.469940 0.000392 6 1 0 -0.753008 2.127502 -0.000274 7 8 0 -1.484299 -1.157686 -0.000447 8 8 0 0.450533 -2.257574 0.000135 9 8 0 -3.084944 0.388642 -0.001446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502208 0.000000 3 C 2.285992 1.338335 0.000000 4 C 2.218548 2.286011 1.502218 0.000000 5 H 2.275791 1.089484 2.211132 3.363968 0.000000 6 H 3.363938 2.211128 1.089471 2.275771 2.766225 7 O 1.372975 2.342935 2.342923 1.372954 3.365634 8 O 1.220017 2.497051 3.485036 3.359435 2.908881 9 O 3.359433 3.485058 2.497072 1.220017 4.547272 6 7 8 9 6 H 0.000000 7 O 3.365597 0.000000 8 O 4.547240 2.225607 0.000000 9 O 2.908876 2.225577 4.416113 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.109271 -0.135978 -0.000048 2 6 0 -0.669189 1.300322 0.000023 3 6 0 0.669146 1.300335 -0.000001 4 6 0 1.109277 -0.135960 -0.000208 5 1 0 -1.383140 2.123274 0.000183 6 1 0 1.383085 2.123279 -0.000087 7 8 0 0.000023 -0.945007 -0.000126 8 8 0 -2.208051 -0.666190 0.000101 9 8 0 2.208062 -0.666161 0.000188 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4451711 2.5256152 1.8145592 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.7593959802 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=878908. SCF Done: E(RAM1) = -0.118772786006 A.U. after 15 cycles Convg = 0.8648D-08 -V/T = 0.9950 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.045550331 -0.010366469 0.000004646 2 6 0.011353197 -0.005563901 -0.000002716 3 6 -0.008545971 0.009320562 0.000037840 4 6 -0.022781028 0.040794358 -0.000077085 5 1 0.000624127 -0.000564151 0.000001603 6 1 -0.000715937 0.000449747 -0.000008266 7 8 -0.024921635 -0.033327615 0.000012079 8 8 -0.002229705 0.001084744 0.000004652 9 8 0.001666621 -0.001827276 0.000027245 ------------------------------------------------------------------- Cartesian Forces: Max 0.045550331 RMS 0.015432918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.038104187 RMS 0.009805674 Search for a local minimum. Step number 4 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.06D-03 DEPred=-1.21D-02 R= 5.83D-01 SS= 1.41D+00 RLast= 2.76D-01 DXNew= 1.4270D+00 8.2910D-01 Trust test= 5.83D-01 RLast= 2.76D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00425 0.00639 0.00665 0.01516 0.01679 Eigenvalues --- 0.02205 0.15882 0.16000 0.19594 0.22738 Eigenvalues --- 0.25000 0.25043 0.28459 0.31258 0.32604 Eigenvalues --- 0.34713 0.34714 0.40989 0.45606 0.64924 Eigenvalues --- 0.90417 RFO step: Lambda=-3.54659316D-03 EMin= 4.24519120D-03 Quartic linear search produced a step of -0.28251. Iteration 1 RMS(Cart)= 0.01664178 RMS(Int)= 0.00009921 Iteration 2 RMS(Cart)= 0.00010367 RMS(Int)= 0.00000615 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83876 0.00460 0.01212 -0.01681 -0.00469 2.83407 R2 2.59455 0.03808 0.03251 0.03775 0.07025 2.66480 R3 2.30550 -0.00199 -0.01557 0.01676 0.00119 2.30669 R4 2.52909 0.02154 0.00659 0.01538 0.02198 2.55106 R5 2.05883 0.00049 0.00104 -0.00030 0.00074 2.05957 R6 2.83878 0.00459 0.01213 -0.01685 -0.00471 2.83407 R7 2.05880 0.00050 0.00104 -0.00029 0.00075 2.05955 R8 2.59451 0.03810 0.03251 0.03779 0.07030 2.66481 R9 2.30550 -0.00199 -0.01557 0.01676 0.00120 2.30670 A1 1.90361 -0.00567 -0.00872 0.00046 -0.00826 1.89535 A2 2.31770 0.00454 -0.02162 0.04241 0.02078 2.33848 A3 2.06187 0.00113 0.03034 -0.04286 -0.01252 2.04935 A4 1.86812 0.00644 0.00771 0.00634 0.01405 1.88218 A5 2.12968 -0.00393 -0.00032 -0.01263 -0.01296 2.11672 A6 2.28538 -0.00252 -0.00739 0.00629 -0.00110 2.28428 A7 1.86814 0.00644 0.00764 0.00644 0.01408 1.88222 A8 2.28540 -0.00252 -0.00735 0.00623 -0.00112 2.28428 A9 2.12965 -0.00392 -0.00029 -0.01267 -0.01296 2.11669 A10 1.90361 -0.00567 -0.00869 0.00040 -0.00829 1.89532 A11 2.31772 0.00453 -0.02163 0.04240 0.02077 2.33850 A12 2.06185 0.00114 0.03032 -0.04280 -0.01249 2.04937 A13 1.88130 -0.00154 0.00206 -0.01363 -0.01159 1.86971 D1 -0.00001 0.00000 -0.00002 0.00026 0.00024 0.00023 D2 -3.14149 0.00000 -0.00007 0.00028 0.00021 -3.14128 D3 3.14141 0.00001 0.00007 0.00005 0.00013 3.14154 D4 -0.00007 0.00000 0.00002 0.00007 0.00009 0.00003 D5 -0.00008 0.00001 0.00016 -0.00061 -0.00046 -0.00053 D6 -3.14153 0.00000 0.00008 -0.00045 -0.00037 3.14129 D7 0.00008 -0.00001 -0.00011 0.00018 0.00007 0.00015 D8 3.14145 0.00000 -0.00007 0.00019 0.00012 3.14156 D9 3.14155 0.00000 -0.00006 0.00016 0.00010 -3.14153 D10 -0.00027 0.00000 -0.00001 0.00017 0.00015 -0.00012 D11 -0.00013 0.00001 0.00022 -0.00057 -0.00035 -0.00049 D12 -3.14105 -0.00001 -0.00014 -0.00001 -0.00017 -3.14121 D13 -3.14152 0.00001 0.00018 -0.00058 -0.00040 3.14126 D14 0.00075 -0.00002 -0.00018 -0.00002 -0.00021 0.00054 D15 0.00013 -0.00001 -0.00023 0.00072 0.00050 0.00062 D16 3.14115 0.00001 0.00009 0.00030 0.00036 3.14151 Item Value Threshold Converged? Maximum Force 0.038104 0.000450 NO RMS Force 0.009806 0.000300 NO Maximum Displacement 0.047759 0.001800 NO RMS Displacement 0.016582 0.001200 NO Predicted change in Energy=-3.253656D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086156 -1.182999 0.000041 2 6 0 0.401429 0.235252 0.000142 3 6 0 -0.679341 1.044167 -0.000316 4 6 0 -1.902666 0.176614 -0.000514 5 1 0 1.466259 0.467554 0.000459 6 1 0 -0.756617 2.131293 -0.000386 7 8 0 -1.496276 -1.173715 -0.000806 8 8 0 0.468806 -2.270197 0.000270 9 8 0 -3.102208 0.402636 -0.001234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499725 0.000000 3 C 2.304807 1.349965 0.000000 4 C 2.268977 2.304840 1.499724 0.000000 5 H 2.265903 1.089875 2.221730 3.381464 0.000000 6 H 3.381427 2.221720 1.089869 2.265877 2.776546 7 O 1.410151 2.363572 2.363553 1.410157 3.386795 8 O 1.220649 2.506356 3.507599 3.407457 2.913794 9 O 3.407464 3.507633 2.506362 1.220651 4.568929 6 7 8 9 6 H 0.000000 7 O 3.386765 0.000000 8 O 4.568892 2.250293 0.000000 9 O 2.913770 2.250311 4.460513 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.134484 -0.126575 -0.000065 2 6 0 -0.674999 1.301027 0.000026 3 6 0 0.674966 1.301019 0.000049 4 6 0 1.134493 -0.126568 -0.000241 5 1 0 -1.388290 2.125069 0.000136 6 1 0 1.388256 2.125054 0.000086 7 8 0 0.000003 -0.964110 0.000217 8 8 0 -2.230246 -0.664430 -0.000069 9 8 0 2.230267 -0.664403 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4037143 2.4673387 1.7810887 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 176.8600894229 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=878908. SCF Done: E(RAM1) = -0.121683053807 A.U. after 12 cycles Convg = 0.7990D-08 -V/T = 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004611012 -0.006460052 -0.000027676 2 6 -0.003656393 -0.000687579 0.000000438 3 6 0.000370355 -0.003691441 0.000049721 4 6 -0.007493487 0.002597467 -0.000103229 5 1 0.000118878 0.000603652 -0.000001644 6 1 0.000546479 0.000289940 -0.000004677 7 8 0.002131348 0.002856106 0.000048302 8 8 -0.005404786 0.007551657 0.000004327 9 8 0.008776595 -0.003059750 0.000034438 ------------------------------------------------------------------- Cartesian Forces: Max 0.008776595 RMS 0.003546555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009191402 RMS 0.002352223 Search for a local minimum. Step number 5 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -2.91D-03 DEPred=-3.25D-03 R= 8.94D-01 SS= 1.41D+00 RLast= 1.12D-01 DXNew= 1.4270D+00 3.3664D-01 Trust test= 8.94D-01 RLast= 1.12D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00427 0.00644 0.00670 0.01539 0.01689 Eigenvalues --- 0.02212 0.15500 0.16000 0.16533 0.22725 Eigenvalues --- 0.25000 0.25502 0.28473 0.31300 0.32533 Eigenvalues --- 0.34713 0.34714 0.40989 0.46274 0.71300 Eigenvalues --- 1.02988 RFO step: Lambda=-2.91255365D-04 EMin= 4.27230439D-03 Quartic linear search produced a step of -0.04714. Iteration 1 RMS(Cart)= 0.00568869 RMS(Int)= 0.00003819 Iteration 2 RMS(Cart)= 0.00003758 RMS(Int)= 0.00001302 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83407 -0.00196 0.00022 -0.00497 -0.00475 2.82932 R2 2.66480 -0.00241 -0.00331 0.00156 -0.00175 2.66305 R3 2.30669 -0.00918 -0.00006 -0.00946 -0.00952 2.29717 R4 2.55106 -0.00239 -0.00104 -0.00168 -0.00272 2.54835 R5 2.05957 0.00024 -0.00003 0.00039 0.00035 2.05992 R6 2.83407 -0.00196 0.00022 -0.00498 -0.00476 2.82931 R7 2.05955 0.00025 -0.00004 0.00040 0.00037 2.05992 R8 2.66481 -0.00242 -0.00331 0.00156 -0.00175 2.66306 R9 2.30670 -0.00919 -0.00006 -0.00948 -0.00954 2.29716 A1 1.89535 -0.00097 0.00039 -0.00593 -0.00554 1.88980 A2 2.33848 0.00208 -0.00098 0.01395 0.01297 2.35145 A3 2.04935 -0.00111 0.00059 -0.00802 -0.00743 2.04193 A4 1.88218 0.00033 -0.00066 0.00305 0.00239 1.88457 A5 2.11672 0.00042 0.00061 0.00099 0.00161 2.11833 A6 2.28428 -0.00075 0.00005 -0.00405 -0.00400 2.28029 A7 1.88222 0.00032 -0.00066 0.00302 0.00235 1.88457 A8 2.28428 -0.00074 0.00005 -0.00404 -0.00399 2.28029 A9 2.11669 0.00042 0.00061 0.00102 0.00163 2.11832 A10 1.89532 -0.00096 0.00039 -0.00590 -0.00552 1.88980 A11 2.33850 0.00208 -0.00098 0.01394 0.01295 2.35145 A12 2.04937 -0.00111 0.00059 -0.00803 -0.00744 2.04193 A13 1.86971 0.00129 0.00055 0.00577 0.00631 1.87602 D1 0.00023 0.00000 -0.00001 -0.00201 -0.00201 -0.00178 D2 -3.14128 -0.00001 -0.00001 -0.00215 -0.00216 3.13975 D3 3.14154 0.00001 -0.00001 0.00087 0.00088 -3.14076 D4 0.00003 0.00001 0.00000 0.00074 0.00074 0.00076 D5 -0.00053 0.00002 0.00002 0.00398 0.00399 0.00346 D6 3.14129 0.00001 0.00002 0.00164 0.00168 -3.14021 D7 0.00015 -0.00001 0.00000 -0.00071 -0.00072 -0.00057 D8 3.14156 0.00000 -0.00001 -0.00002 -0.00004 3.14152 D9 -3.14153 -0.00001 0.00000 -0.00056 -0.00055 3.14110 D10 -0.00012 0.00000 -0.00001 0.00013 0.00012 0.00001 D11 -0.00049 0.00002 0.00002 0.00322 0.00322 0.00273 D12 -3.14121 -0.00002 0.00001 -0.00246 -0.00248 3.13949 D13 3.14126 0.00002 0.00002 0.00261 0.00262 -3.13930 D14 0.00054 -0.00002 0.00001 -0.00307 -0.00308 -0.00255 D15 0.00062 -0.00002 -0.00002 -0.00440 -0.00442 -0.00379 D16 3.14151 0.00001 -0.00002 0.00022 0.00014 -3.14153 Item Value Threshold Converged? Maximum Force 0.009191 0.000450 NO RMS Force 0.002352 0.000300 NO Maximum Displacement 0.020357 0.001800 NO RMS Displacement 0.005684 0.001200 NO Predicted change in Energy=-1.543601D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083147 -1.182141 -0.000650 2 6 0 0.400247 0.234889 0.000033 3 6 0 -0.679363 1.042952 -0.000318 4 6 0 -1.902677 0.179744 -0.002049 5 1 0 1.464324 0.471474 0.000749 6 1 0 -0.752307 2.130573 0.000022 7 8 0 -1.492305 -1.168409 0.000961 8 8 0 0.458033 -2.270644 0.000041 9 8 0 -3.099577 0.392166 -0.001132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497212 0.000000 3 C 2.303587 1.348527 0.000000 4 C 2.272757 2.303585 1.497207 0.000000 5 H 2.264754 1.090061 2.218554 3.379617 0.000000 6 H 3.379623 2.218558 1.090064 2.264749 2.768766 7 O 1.409226 2.356056 2.356055 1.409231 3.380957 8 O 1.215613 2.506199 3.503368 3.402551 2.920930 9 O 3.402543 3.503357 2.506185 1.215605 4.564591 6 7 8 9 6 H 0.000000 7 O 3.380959 0.000000 8 O 4.564607 2.240254 0.000000 9 O 2.920914 2.240251 4.443776 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136378 -0.123396 -0.000647 2 6 0 0.674256 1.300713 0.000186 3 6 0 -0.674271 1.300706 0.000261 4 6 0 -1.136378 -0.123402 -0.001326 5 1 0 1.384369 2.127740 0.000679 6 1 0 -1.384397 2.127725 0.000828 7 8 0 0.000004 -0.956804 0.001322 8 8 0 2.221893 -0.670543 -0.000299 9 8 0 -2.221883 -0.670552 -0.000067 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4019946 2.4810728 1.7881009 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0561284401 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=878908. SCF Done: E(RAM1) = -0.121814036360 A.U. after 15 cycles Convg = 0.7773D-08 -V/T = 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001113642 0.001182727 0.000271494 2 6 0.000047328 -0.000085216 -0.000085591 3 6 -0.000092091 0.000024408 -0.000233309 4 6 0.001461569 -0.000739983 0.000535941 5 1 0.000216088 0.000524736 0.000020672 6 1 0.000443147 0.000353305 0.000016250 7 8 -0.000000426 0.000000293 -0.000293728 8 8 0.001067212 -0.001783673 -0.000072045 9 8 -0.002029185 0.000523403 -0.000159684 ------------------------------------------------------------------- Cartesian Forces: Max 0.002029185 RMS 0.000751220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002089305 RMS 0.000530783 Search for a local minimum. Step number 6 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.31D-04 DEPred=-1.54D-04 R= 8.49D-01 SS= 1.41D+00 RLast= 3.03D-02 DXNew= 1.4270D+00 9.0909D-02 Trust test= 8.49D-01 RLast= 3.03D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00429 0.00648 0.00679 0.01545 0.01685 Eigenvalues --- 0.02209 0.15031 0.16000 0.17135 0.22722 Eigenvalues --- 0.25000 0.25005 0.28477 0.31302 0.32726 Eigenvalues --- 0.34714 0.34759 0.40989 0.46129 0.71213 Eigenvalues --- 1.19366 RFO step: Lambda=-2.14668344D-05 EMin= 4.28542626D-03 Quartic linear search produced a step of -0.13059. Iteration 1 RMS(Cart)= 0.00440628 RMS(Int)= 0.00006078 Iteration 2 RMS(Cart)= 0.00004481 RMS(Int)= 0.00003674 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82932 0.00049 0.00062 -0.00001 0.00060 2.82992 R2 2.66305 0.00025 0.00023 -0.00013 0.00009 2.66314 R3 2.29717 0.00207 0.00124 -0.00008 0.00116 2.29833 R4 2.54835 -0.00004 0.00035 -0.00069 -0.00032 2.54802 R5 2.05992 0.00032 -0.00005 0.00095 0.00091 2.06083 R6 2.82931 0.00049 0.00062 -0.00001 0.00062 2.82994 R7 2.05992 0.00032 -0.00005 0.00095 0.00090 2.06083 R8 2.66306 0.00025 0.00023 -0.00014 0.00009 2.66315 R9 2.29716 0.00209 0.00125 -0.00005 0.00119 2.29835 A1 1.88980 -0.00012 0.00072 -0.00123 -0.00060 1.88921 A2 2.35145 -0.00013 -0.00169 0.00164 -0.00008 2.35137 A3 2.04193 0.00024 0.00097 -0.00038 0.00056 2.04249 A4 1.88457 0.00006 -0.00031 0.00053 0.00019 1.88476 A5 2.11833 0.00045 -0.00021 0.00297 0.00278 2.12111 A6 2.28029 -0.00051 0.00052 -0.00351 -0.00297 2.27732 A7 1.88457 0.00006 -0.00031 0.00052 0.00020 1.88477 A8 2.28029 -0.00051 0.00052 -0.00350 -0.00298 2.27731 A9 2.11832 0.00045 -0.00021 0.00299 0.00278 2.12110 A10 1.88980 -0.00012 0.00072 -0.00121 -0.00062 1.88918 A11 2.35145 -0.00012 -0.00169 0.00167 -0.00012 2.35133 A12 2.04193 0.00024 0.00097 -0.00036 0.00052 2.04244 A13 1.87602 0.00012 -0.00082 0.00149 0.00061 1.87663 D1 -0.00178 0.00005 0.00026 0.01222 0.01248 0.01070 D2 3.13975 0.00006 0.00028 0.01213 0.01241 -3.13103 D3 -3.14076 -0.00007 -0.00012 -0.00716 -0.00728 3.13514 D4 0.00076 -0.00006 -0.00010 -0.00725 -0.00735 -0.00659 D5 0.00346 -0.00012 -0.00052 -0.02202 -0.02254 -0.01908 D6 -3.14021 -0.00002 -0.00022 -0.00656 -0.00678 3.13619 D7 -0.00057 0.00004 0.00009 0.00223 0.00232 0.00176 D8 3.14152 0.00001 0.00001 -0.00026 -0.00025 3.14127 D9 3.14110 0.00003 0.00007 0.00233 0.00240 -3.13968 D10 0.00001 0.00000 -0.00002 -0.00016 -0.00017 -0.00016 D11 0.00273 -0.00012 -0.00042 -0.01598 -0.01640 -0.01367 D12 3.13949 0.00011 0.00032 0.01266 0.01299 -3.13071 D13 -3.13930 -0.00009 -0.00034 -0.01377 -0.01411 3.12978 D14 -0.00255 0.00013 0.00040 0.01488 0.01528 0.01274 D15 -0.00379 0.00015 0.00058 0.02334 0.02392 0.02013 D16 -3.14153 -0.00003 -0.00002 0.00049 0.00048 -3.14105 Item Value Threshold Converged? Maximum Force 0.002089 0.000450 NO RMS Force 0.000531 0.000300 NO Maximum Displacement 0.017810 0.001800 NO RMS Displacement 0.004402 0.001200 NO Predicted change in Energy=-1.401542D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083326 -1.182864 0.004295 2 6 0 0.399894 0.234557 0.000547 3 6 0 -0.679581 1.042514 -0.000053 4 6 0 -1.903327 0.179363 0.005786 5 1 0 1.463731 0.474408 -0.001072 6 1 0 -0.749321 2.130823 -0.002167 7 8 0 -1.492469 -1.168619 -0.008464 8 8 0 0.458400 -2.271773 0.000566 9 8 0 -3.100772 0.392197 -0.001781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497530 0.000000 3 C 2.303876 1.348355 0.000000 4 C 2.273338 2.303888 1.497537 0.000000 5 H 2.267149 1.090542 2.217325 3.379967 0.000000 6 H 3.379957 2.217324 1.090543 2.267154 2.764292 7 O 1.409272 2.355848 2.355837 1.409278 3.382117 8 O 1.216225 2.507013 3.504212 3.403799 2.924415 9 O 3.403797 3.504214 2.507006 1.216236 4.565243 6 7 8 9 6 H 0.000000 7 O 3.382104 0.000000 8 O 4.565243 2.241187 0.000000 9 O 2.924404 2.241167 4.445722 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.136670 -0.123619 -0.004421 2 6 0 -0.674181 1.300695 0.001132 3 6 0 0.674174 1.300691 0.001271 4 6 0 1.136668 -0.123617 -0.006689 5 1 0 -1.382148 2.130186 0.004137 6 1 0 1.382144 2.130181 0.004286 7 8 0 0.000008 -0.956617 0.006801 8 8 0 -2.222862 -0.670775 -0.001075 9 8 0 2.222860 -0.670768 -0.000248 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3998604 2.4793633 1.7870659 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0293193068 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=878908. SCF Done: E(RAM1) = -0.121787560812 A.U. after 15 cycles Convg = 0.9286D-08 -V/T = 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000444880 0.000523926 -0.001813513 2 6 0.000423246 -0.000314816 0.000641386 3 6 -0.000421097 0.000322355 0.001124267 4 6 0.000616410 -0.000276798 -0.002678506 5 1 -0.000050966 0.000171086 -0.000104557 6 1 0.000177987 -0.000001418 -0.000095067 7 8 -0.000069271 -0.000094503 0.001614923 8 8 0.000325672 -0.000499759 0.000511087 9 8 -0.000557100 0.000169927 0.000799980 ------------------------------------------------------------------- Cartesian Forces: Max 0.002678506 RMS 0.000814874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000778360 RMS 0.000325456 Search for a local minimum. Step number 7 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= 2.65D-05 DEPred=-1.40D-05 R=-1.89D+00 Trust test=-1.89D+00 RLast= 4.96D-02 DXMaxT set to 4.24D-01 ITU= -1 1 1 1 1 1 0 Eigenvalues --- 0.00512 0.00647 0.01516 0.01680 0.02202 Eigenvalues --- 0.04417 0.07578 0.16000 0.17242 0.22721 Eigenvalues --- 0.24119 0.24994 0.28477 0.31302 0.32718 Eigenvalues --- 0.34488 0.34714 0.40990 0.45892 0.71203 Eigenvalues --- 1.19151 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.56236385D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.25594 0.74406 Iteration 1 RMS(Cart)= 0.00348149 RMS(Int)= 0.00003384 Iteration 2 RMS(Cart)= 0.00003073 RMS(Int)= 0.00000542 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000542 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82992 0.00006 -0.00045 0.00054 0.00010 2.83002 R2 2.66314 0.00004 -0.00007 0.00009 0.00003 2.66317 R3 2.29833 0.00059 -0.00086 0.00113 0.00027 2.29861 R4 2.54802 0.00025 0.00024 -0.00025 -0.00001 2.54801 R5 2.06083 -0.00001 -0.00068 0.00085 0.00018 2.06100 R6 2.82994 0.00006 -0.00046 0.00055 0.00009 2.83002 R7 2.06083 -0.00001 -0.00067 0.00085 0.00018 2.06100 R8 2.66315 0.00004 -0.00007 0.00009 0.00002 2.66317 R9 2.29835 0.00057 -0.00089 0.00116 0.00027 2.29863 A1 1.88921 0.00008 0.00044 -0.00045 -0.00001 1.88919 A2 2.35137 -0.00011 0.00006 -0.00003 0.00002 2.35140 A3 2.04249 0.00004 -0.00042 0.00053 0.00010 2.04259 A4 1.88476 -0.00005 -0.00014 0.00019 0.00005 1.88481 A5 2.12111 0.00021 -0.00207 0.00281 0.00074 2.12184 A6 2.27732 -0.00016 0.00221 -0.00299 -0.00078 2.27653 A7 1.88477 -0.00005 -0.00015 0.00018 0.00004 1.88480 A8 2.27731 -0.00016 0.00221 -0.00299 -0.00078 2.27654 A9 2.12110 0.00021 -0.00207 0.00281 0.00074 2.12184 A10 1.88918 0.00009 0.00046 -0.00046 0.00001 1.88920 A11 2.35133 -0.00010 0.00009 -0.00003 0.00007 2.35140 A12 2.04244 0.00004 -0.00038 0.00051 0.00015 2.04259 A13 1.87663 -0.00004 -0.00045 0.00060 0.00015 1.87678 D1 0.01070 -0.00035 -0.00929 -0.00203 -0.01131 -0.00061 D2 -3.13103 -0.00037 -0.00923 -0.00159 -0.01082 3.14134 D3 3.13514 0.00045 0.00542 0.00210 0.00752 -3.14053 D4 -0.00659 0.00043 0.00547 0.00254 0.00801 0.00142 D5 -0.01908 0.00070 0.01677 0.00245 0.01923 0.00014 D6 3.13619 0.00006 0.00505 -0.00084 0.00421 3.14040 D7 0.00176 -0.00013 -0.00173 0.00076 -0.00096 0.00079 D8 3.14127 -0.00002 0.00018 0.00045 0.00063 -3.14128 D9 -3.13968 -0.00011 -0.00179 0.00027 -0.00152 -3.14120 D10 -0.00016 0.00000 0.00013 -0.00005 0.00008 -0.00009 D11 -0.01367 0.00057 0.01220 0.00074 0.01294 -0.00073 D12 -3.13071 -0.00056 -0.00966 -0.00031 -0.00997 -3.14068 D13 3.12978 0.00047 0.01050 0.00103 0.01152 3.14130 D14 0.01274 -0.00066 -0.01137 -0.00002 -0.01140 0.00134 D15 0.02013 -0.00078 -0.01780 -0.00200 -0.01980 0.00033 D16 -3.14105 0.00012 -0.00036 -0.00116 -0.00152 3.14062 Item Value Threshold Converged? Maximum Force 0.000778 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.014785 0.001800 NO RMS Displacement 0.003480 0.001200 NO Predicted change in Energy=-3.537859D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083355 -1.183025 -0.000531 2 6 0 0.399825 0.234469 0.000145 3 6 0 -0.679642 1.042431 -0.000365 4 6 0 -1.903468 0.179294 -0.000261 5 1 0 1.463568 0.475170 0.000579 6 1 0 -0.748536 2.130889 -0.000394 7 8 0 -1.492572 -1.168766 -0.000640 8 8 0 0.458480 -2.272048 0.000474 9 8 0 -3.101072 0.392192 -0.001350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497583 0.000000 3 C 2.303956 1.348351 0.000000 4 C 2.273483 2.303954 1.497584 0.000000 5 H 2.267726 1.090636 2.217011 3.380012 0.000000 6 H 3.380014 2.217012 1.090636 2.267729 2.763116 7 O 1.409289 2.355893 2.355896 1.409291 3.382497 8 O 1.216370 2.507203 3.504439 3.404097 2.925305 9 O 3.404105 3.504448 2.507216 1.216380 4.565395 6 7 8 9 6 H 0.000000 7 O 3.382500 0.000000 8 O 4.565385 2.241391 0.000000 9 O 2.925319 2.241397 4.446188 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136742 -0.123648 -0.000518 2 6 0 0.674181 1.300708 0.000023 3 6 0 -0.674171 1.300714 -0.000045 4 6 0 -1.136741 -0.123640 0.000496 5 1 0 1.381566 2.130824 0.000059 6 1 0 -1.381550 2.130836 -0.000010 7 8 0 -0.000002 -0.956660 -0.000087 8 8 0 2.223090 -0.670826 0.000241 9 8 0 -2.223098 -0.670822 -0.000127 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3991525 2.4789718 1.7867872 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0224994821 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=878908. SCF Done: E(RAM1) = -0.121823431434 A.U. after 15 cycles Convg = 0.7729D-08 -V/T = 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000304814 0.000350519 0.000191966 2 6 0.000457130 -0.000341287 -0.000106087 3 6 -0.000458411 0.000341566 0.000111751 4 6 0.000402300 -0.000191762 -0.000196105 5 1 -0.000099515 0.000085110 -0.000003338 6 1 0.000109660 -0.000072007 0.000000512 7 8 -0.000054124 -0.000068322 0.000003368 8 8 0.000156029 -0.000194986 -0.000065865 9 8 -0.000208256 0.000091169 0.000063798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458411 RMS 0.000221955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000278413 RMS 0.000094992 Search for a local minimum. Step number 8 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -3.59D-05 DEPred=-3.54D-05 R= 1.01D+00 SS= 1.41D+00 RLast= 4.10D-02 DXNew= 7.1352D-01 1.2307D-01 Trust test= 1.01D+00 RLast= 4.10D-02 DXMaxT set to 4.24D-01 ITU= 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00513 0.00679 0.01578 0.01678 0.02206 Eigenvalues --- 0.04377 0.10557 0.16000 0.16897 0.22722 Eigenvalues --- 0.25000 0.25325 0.28478 0.31302 0.32851 Eigenvalues --- 0.34714 0.35188 0.40992 0.47220 0.71168 Eigenvalues --- 1.19571 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-7.59134207D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03861 -0.01759 -0.02102 Iteration 1 RMS(Cart)= 0.00135926 RMS(Int)= 0.00000543 Iteration 2 RMS(Cart)= 0.00000353 RMS(Int)= 0.00000440 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000440 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83002 -0.00004 0.00002 -0.00006 -0.00004 2.82998 R2 2.66317 -0.00001 0.00000 -0.00006 -0.00005 2.66312 R3 2.29861 0.00024 0.00003 0.00044 0.00048 2.29908 R4 2.54801 0.00028 -0.00001 0.00047 0.00046 2.54848 R5 2.06100 -0.00008 0.00003 -0.00004 -0.00002 2.06098 R6 2.83002 -0.00004 0.00002 -0.00006 -0.00004 2.82998 R7 2.06100 -0.00008 0.00003 -0.00005 -0.00002 2.06098 R8 2.66317 -0.00002 0.00000 -0.00007 -0.00007 2.66311 R9 2.29863 0.00022 0.00004 0.00039 0.00042 2.29905 A1 1.88919 0.00011 -0.00001 0.00027 0.00025 1.88945 A2 2.35140 -0.00011 0.00000 -0.00041 -0.00043 2.35097 A3 2.04259 0.00001 0.00002 0.00015 0.00015 2.04275 A4 1.88481 -0.00007 0.00001 -0.00016 -0.00016 1.88465 A5 2.12184 0.00014 0.00009 0.00146 0.00154 2.12338 A6 2.27653 -0.00007 -0.00009 -0.00129 -0.00138 2.27515 A7 1.88480 -0.00007 0.00001 -0.00016 -0.00016 1.88465 A8 2.27654 -0.00007 -0.00009 -0.00129 -0.00138 2.27515 A9 2.12184 0.00014 0.00009 0.00145 0.00154 2.12339 A10 1.88920 0.00011 -0.00001 0.00028 0.00026 1.88945 A11 2.35140 -0.00012 0.00000 -0.00042 -0.00043 2.35097 A12 2.04259 0.00001 0.00002 0.00015 0.00016 2.04275 A13 1.87678 -0.00007 0.00002 -0.00022 -0.00020 1.87658 D1 -0.00061 0.00005 -0.00017 0.00390 0.00373 0.00312 D2 3.14134 0.00002 -0.00016 0.00200 0.00184 -3.14001 D3 -3.14053 -0.00002 0.00014 -0.00579 -0.00565 3.13701 D4 0.00142 -0.00005 0.00015 -0.00770 -0.00754 -0.00612 D5 0.00014 -0.00002 0.00027 -0.00202 -0.00175 -0.00161 D6 3.14040 0.00004 0.00002 0.00571 0.00573 -3.13706 D7 0.00079 -0.00006 0.00001 -0.00402 -0.00401 -0.00322 D8 -3.14128 -0.00003 0.00002 -0.00179 -0.00178 3.14013 D9 -3.14120 -0.00003 -0.00001 -0.00189 -0.00189 3.14010 D10 -0.00009 0.00000 0.00000 0.00034 0.00034 0.00025 D11 -0.00073 0.00005 0.00015 0.00288 0.00303 0.00231 D12 -3.14068 -0.00002 -0.00011 -0.00457 -0.00469 3.13782 D13 3.14130 0.00002 0.00015 0.00089 0.00104 -3.14085 D14 0.00134 -0.00005 -0.00012 -0.00656 -0.00668 -0.00534 D15 0.00033 -0.00002 -0.00026 -0.00037 -0.00063 -0.00030 D16 3.14062 0.00004 -0.00005 0.00558 0.00553 -3.13704 Item Value Threshold Converged? Maximum Force 0.000278 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.005253 0.001800 NO RMS Displacement 0.001359 0.001200 NO Predicted change in Energy=-1.695687D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083605 -1.183173 0.002249 2 6 0 0.399792 0.234224 0.000022 3 6 0 -0.679873 1.042332 -0.000128 4 6 0 -1.903541 0.179015 -0.002586 5 1 0 1.463191 0.476395 0.000260 6 1 0 -0.747260 2.130873 -0.000257 7 8 0 -1.492791 -1.169051 -0.000779 8 8 0 0.458624 -2.272277 -0.000758 9 8 0 -3.101307 0.392265 -0.000365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497562 0.000000 3 C 2.303999 1.348597 0.000000 4 C 2.273268 2.303996 1.497560 0.000000 5 H 2.268644 1.090626 2.216530 3.379841 0.000000 6 H 3.379844 2.216530 1.090625 2.268643 2.761049 7 O 1.409260 2.356068 2.356067 1.409256 3.383094 8 O 1.216622 2.507191 3.504684 3.404212 2.926491 9 O 3.404195 3.504664 2.507176 1.216604 4.565274 6 7 8 9 6 H 0.000000 7 O 3.383093 0.000000 8 O 4.565292 2.241680 0.000000 9 O 2.926482 2.241659 4.446673 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136630 -0.123736 0.002339 2 6 0 0.674291 1.300669 -0.000135 3 6 0 -0.674306 1.300665 0.000070 4 6 0 -1.136633 -0.123742 -0.001897 5 1 0 1.380515 2.131760 -0.000298 6 1 0 -1.380534 2.131752 -0.000089 7 8 0 -0.000002 -0.956848 -0.000174 8 8 0 2.223345 -0.670737 -0.000811 9 8 0 -2.223328 -0.670746 0.000750 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3985104 2.4786456 1.7865693 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0155885351 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=878908. SCF Done: E(RAM1) = -0.121820338672 A.U. after 11 cycles Convg = 0.3410D-08 -V/T = 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082849 -0.000093216 -0.000888431 2 6 0.000146703 -0.000138284 0.000474326 3 6 -0.000171467 0.000101151 -0.000414945 4 6 -0.000080818 0.000050182 0.000722981 5 1 -0.000075740 -0.000046914 0.000007908 6 1 -0.000023530 -0.000085513 -0.000011547 7 8 0.000000812 -0.000010755 0.000057807 8 8 -0.000127038 0.000262687 0.000297102 9 8 0.000248228 -0.000039340 -0.000245203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000888431 RMS 0.000280886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000292507 RMS 0.000125539 Search for a local minimum. Step number 9 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= 3.09D-06 DEPred=-1.70D-06 R=-1.82D+00 Trust test=-1.82D+00 RLast= 1.68D-02 DXMaxT set to 2.12D-01 ITU= -1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00513 0.00983 0.01676 0.02170 0.03514 Eigenvalues --- 0.04963 0.06737 0.16000 0.16615 0.22722 Eigenvalues --- 0.25000 0.25791 0.28478 0.31302 0.32952 Eigenvalues --- 0.34714 0.35559 0.41002 0.47608 0.71670 Eigenvalues --- 1.07171 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.91117953D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.25838 0.87682 -0.03290 -0.10230 Iteration 1 RMS(Cart)= 0.00100620 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82998 -0.00012 0.00010 -0.00024 -0.00013 2.82985 R2 2.66312 -0.00005 0.00005 -0.00009 -0.00003 2.66308 R3 2.29908 -0.00029 -0.00020 0.00005 -0.00014 2.29894 R4 2.54848 0.00010 -0.00038 0.00051 0.00013 2.54861 R5 2.06098 -0.00008 0.00013 -0.00029 -0.00016 2.06083 R6 2.82998 -0.00012 0.00011 -0.00024 -0.00013 2.82985 R7 2.06098 -0.00008 0.00013 -0.00029 -0.00016 2.06083 R8 2.66311 -0.00005 0.00006 -0.00009 -0.00003 2.66308 R9 2.29905 -0.00025 -0.00015 0.00002 -0.00013 2.29892 A1 1.88945 0.00005 -0.00025 0.00037 0.00012 1.88957 A2 2.35097 -0.00003 0.00031 -0.00036 -0.00005 2.35092 A3 2.04275 -0.00002 -0.00004 -0.00001 -0.00005 2.04270 A4 1.88465 -0.00003 0.00014 -0.00020 -0.00005 1.88459 A5 2.12338 -0.00001 -0.00076 0.00058 -0.00018 2.12321 A6 2.27515 0.00004 0.00062 -0.00039 0.00023 2.27538 A7 1.88465 -0.00003 0.00014 -0.00019 -0.00005 1.88459 A8 2.27515 0.00004 0.00062 -0.00039 0.00023 2.27538 A9 2.12339 -0.00001 -0.00076 0.00058 -0.00018 2.12321 A10 1.88945 0.00005 -0.00025 0.00037 0.00012 1.88957 A11 2.35097 -0.00003 0.00031 -0.00037 -0.00005 2.35092 A12 2.04275 -0.00002 -0.00004 0.00000 -0.00005 2.04270 A13 1.87658 -0.00004 0.00023 -0.00035 -0.00013 1.87645 D1 0.00312 -0.00023 -0.00302 -0.00021 -0.00323 -0.00011 D2 -3.14001 -0.00011 -0.00156 -0.00009 -0.00165 3.14152 D3 3.13701 0.00012 0.00446 0.00013 0.00459 -3.14159 D4 -0.00612 0.00023 0.00592 0.00025 0.00617 0.00005 D5 -0.00161 0.00010 0.00159 0.00019 0.00178 0.00017 D6 -3.13706 -0.00017 -0.00438 -0.00008 -0.00446 -3.14151 D7 -0.00322 0.00025 0.00308 0.00014 0.00322 0.00001 D8 3.14013 0.00012 0.00138 0.00015 0.00153 -3.14153 D9 3.14010 0.00012 0.00145 0.00001 0.00146 3.14155 D10 0.00025 0.00000 -0.00026 0.00001 -0.00024 0.00001 D11 0.00231 -0.00019 -0.00218 -0.00003 -0.00221 0.00010 D12 3.13782 0.00008 0.00345 0.00040 0.00385 -3.14152 D13 -3.14085 -0.00008 -0.00065 -0.00003 -0.00069 -3.14154 D14 -0.00534 0.00019 0.00498 0.00039 0.00537 0.00003 D15 -0.00030 0.00005 0.00024 -0.00010 0.00013 -0.00017 D16 -3.13704 -0.00017 -0.00426 -0.00044 -0.00470 3.14144 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000126 0.000300 YES Maximum Displacement 0.004349 0.001800 NO RMS Displacement 0.001006 0.001200 YES Predicted change in Energy=-3.956548D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083614 -1.183081 -0.000053 2 6 0 0.399836 0.234225 0.000136 3 6 0 -0.679884 1.042373 -0.000280 4 6 0 -1.903451 0.179030 -0.000744 5 1 0 1.463210 0.476132 0.000507 6 1 0 -0.747518 2.130816 -0.000354 7 8 0 -1.492788 -1.169049 -0.000447 8 8 0 0.458587 -2.272118 0.000162 9 8 0 -3.101150 0.392277 -0.001269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497492 0.000000 3 C 2.303949 1.348665 0.000000 4 C 2.273137 2.303948 1.497491 0.000000 5 H 2.268404 1.090543 2.216637 3.379745 0.000000 6 H 3.379746 2.216637 1.090543 2.268403 2.761394 7 O 1.409243 2.356099 2.356098 1.409241 3.382979 8 O 1.216546 2.507031 3.504563 3.404020 2.926115 9 O 3.404009 3.504552 2.507021 1.216535 4.565130 6 7 8 9 6 H 0.000000 7 O 3.382977 0.000000 8 O 4.565142 2.241567 0.000000 9 O 2.926107 2.241555 4.446429 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.136568 -0.123718 0.000030 2 6 0 -0.674328 1.300647 -0.000010 3 6 0 0.674337 1.300644 -0.000023 4 6 0 1.136570 -0.123723 -0.000001 5 1 0 -1.380691 2.131511 0.000016 6 1 0 1.380703 2.131505 -0.000001 7 8 0 0.000001 -0.956892 -0.000110 8 8 0 -2.223220 -0.670683 0.000048 9 8 0 2.223209 -0.670689 0.000064 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3988941 2.4788749 1.7867167 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0193082360 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=878908. SCF Done: E(RAM1) = -0.121824224170 A.U. after 15 cycles Convg = 0.6022D-08 -V/T = 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026717 -0.000034193 0.000016750 2 6 0.000040635 -0.000056625 -0.000008347 3 6 -0.000064112 0.000022930 -0.000005279 4 6 -0.000020676 0.000014011 0.000007039 5 1 -0.000026035 -0.000011844 0.000001667 6 1 -0.000003973 -0.000028053 0.000002215 7 8 0.000007710 0.000003837 -0.000010209 8 8 -0.000036716 0.000093814 -0.000003779 9 8 0.000076450 -0.000003876 -0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093814 RMS 0.000033476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000100345 RMS 0.000025666 Search for a local minimum. Step number 10 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -3.89D-06 DEPred=-3.96D-06 R= 9.82D-01 SS= 1.41D+00 RLast= 1.35D-02 DXNew= 3.5676D-01 4.0451D-02 Trust test= 9.82D-01 RLast= 1.35D-02 DXMaxT set to 2.12D-01 ITU= 1 -1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00515 0.00989 0.01677 0.02171 0.04370 Eigenvalues --- 0.05283 0.07968 0.16000 0.16474 0.22722 Eigenvalues --- 0.25000 0.25865 0.28479 0.31302 0.32886 Eigenvalues --- 0.34714 0.35473 0.41009 0.46523 0.71726 Eigenvalues --- 1.20670 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.76417310D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10409 -0.02608 -0.13544 0.01460 0.04282 Iteration 1 RMS(Cart)= 0.00012024 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82985 -0.00005 -0.00005 -0.00007 -0.00012 2.82973 R2 2.66308 -0.00002 -0.00001 -0.00001 -0.00002 2.66306 R3 2.29894 -0.00010 -0.00004 -0.00005 -0.00010 2.29884 R4 2.54861 0.00003 0.00006 -0.00001 0.00005 2.54866 R5 2.06083 -0.00003 -0.00007 -0.00001 -0.00008 2.06075 R6 2.82985 -0.00005 -0.00005 -0.00007 -0.00012 2.82973 R7 2.06083 -0.00003 -0.00007 -0.00001 -0.00008 2.06075 R8 2.66308 -0.00001 -0.00001 0.00001 0.00000 2.66308 R9 2.29892 -0.00008 -0.00005 0.00002 -0.00003 2.29889 A1 1.88957 0.00001 0.00006 -0.00003 0.00003 1.88960 A2 2.35092 -0.00002 -0.00004 -0.00005 -0.00009 2.35083 A3 2.04270 0.00000 -0.00002 0.00008 0.00006 2.04275 A4 1.88459 -0.00001 -0.00003 0.00002 -0.00001 1.88459 A5 2.12321 0.00000 -0.00006 0.00004 -0.00002 2.12319 A6 2.27538 0.00001 0.00009 -0.00006 0.00003 2.27541 A7 1.88459 -0.00001 -0.00003 0.00002 -0.00001 1.88459 A8 2.27538 0.00001 0.00009 -0.00006 0.00003 2.27541 A9 2.12321 0.00000 -0.00006 0.00004 -0.00002 2.12319 A10 1.88957 0.00001 0.00006 -0.00004 0.00002 1.88959 A11 2.35092 -0.00002 -0.00004 -0.00005 -0.00009 2.35084 A12 2.04270 0.00001 -0.00002 0.00009 0.00006 2.04276 A13 1.87645 -0.00001 -0.00006 0.00003 -0.00003 1.87642 D1 -0.00011 0.00000 0.00007 0.00010 0.00017 0.00005 D2 3.14152 0.00000 0.00006 0.00000 0.00007 3.14159 D3 -3.14159 0.00000 -0.00008 0.00020 0.00012 -3.14146 D4 0.00005 0.00000 -0.00009 0.00011 0.00002 0.00007 D5 0.00017 -0.00001 -0.00009 -0.00018 -0.00027 -0.00010 D6 -3.14151 0.00000 0.00003 -0.00027 -0.00024 3.14143 D7 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00001 D8 -3.14153 0.00000 -0.00001 -0.00012 -0.00013 3.14152 D9 3.14155 0.00000 -0.00001 0.00013 0.00012 -3.14152 D10 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D11 0.00010 0.00000 -0.00003 -0.00014 -0.00018 -0.00008 D12 -3.14152 0.00000 0.00005 -0.00028 -0.00023 3.14144 D13 -3.14154 0.00000 -0.00005 -0.00001 -0.00005 3.14159 D14 0.00003 0.00000 0.00004 -0.00015 -0.00011 -0.00008 D15 -0.00017 0.00000 0.00008 0.00020 0.00028 0.00011 D16 3.14144 0.00000 0.00001 0.00031 0.00032 -3.14142 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000421 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-1.799088D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4975 -DE/DX = -0.0001 ! ! R2 R(1,7) 1.4092 -DE/DX = 0.0 ! ! R3 R(1,8) 1.2165 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3487 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0905 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4975 -DE/DX = -0.0001 ! ! R7 R(3,6) 1.0905 -DE/DX = 0.0 ! ! R8 R(4,7) 1.4092 -DE/DX = 0.0 ! ! R9 R(4,9) 1.2165 -DE/DX = -0.0001 ! ! A1 A(2,1,7) 108.2642 -DE/DX = 0.0 ! ! A2 A(2,1,8) 134.6978 -DE/DX = 0.0 ! ! A3 A(7,1,8) 117.038 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.9793 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.6509 -DE/DX = 0.0 ! ! A6 A(3,2,5) 130.3698 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.9793 -DE/DX = 0.0 ! ! A8 A(2,3,6) 130.3698 -DE/DX = 0.0 ! ! A9 A(4,3,6) 121.6509 -DE/DX = 0.0 ! ! A10 A(3,4,7) 108.2644 -DE/DX = 0.0 ! ! A11 A(3,4,9) 134.6978 -DE/DX = 0.0 ! ! A12 A(7,4,9) 117.0378 -DE/DX = 0.0 ! ! A13 A(1,7,4) 107.5128 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -0.0064 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) 179.9961 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.9996 -DE/DX = 0.0 ! ! D4 D(8,1,2,5) 0.0029 -DE/DX = 0.0 ! ! D5 D(2,1,7,4) 0.0099 -DE/DX = 0.0 ! ! D6 D(8,1,7,4) 180.0045 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0004 -DE/DX = 0.0 ! ! D8 D(1,2,3,6) 180.0034 -DE/DX = 0.0 ! ! D9 D(5,2,3,4) -180.0024 -DE/DX = 0.0 ! ! D10 D(5,2,3,6) 0.0006 -DE/DX = 0.0 ! ! D11 D(2,3,4,7) 0.0057 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 180.0043 -DE/DX = 0.0 ! ! D13 D(6,3,4,7) 180.0031 -DE/DX = 0.0 ! ! D14 D(6,3,4,9) 0.0017 -DE/DX = 0.0 ! ! D15 D(3,4,7,1) -0.0097 -DE/DX = 0.0 ! ! D16 D(9,4,7,1) -180.0085 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083614 -1.183081 -0.000053 2 6 0 0.399836 0.234225 0.000136 3 6 0 -0.679884 1.042373 -0.000280 4 6 0 -1.903451 0.179030 -0.000744 5 1 0 1.463210 0.476132 0.000507 6 1 0 -0.747518 2.130816 -0.000354 7 8 0 -1.492788 -1.169049 -0.000447 8 8 0 0.458587 -2.272118 0.000162 9 8 0 -3.101150 0.392277 -0.001269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497492 0.000000 3 C 2.303949 1.348665 0.000000 4 C 2.273137 2.303948 1.497491 0.000000 5 H 2.268404 1.090543 2.216637 3.379745 0.000000 6 H 3.379746 2.216637 1.090543 2.268403 2.761394 7 O 1.409243 2.356099 2.356098 1.409241 3.382979 8 O 1.216546 2.507031 3.504563 3.404020 2.926115 9 O 3.404009 3.504552 2.507021 1.216535 4.565130 6 7 8 9 6 H 0.000000 7 O 3.382977 0.000000 8 O 4.565142 2.241567 0.000000 9 O 2.926107 2.241555 4.446429 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.136568 -0.123718 0.000030 2 6 0 -0.674328 1.300647 -0.000010 3 6 0 0.674337 1.300644 -0.000023 4 6 0 1.136570 -0.123723 -0.000001 5 1 0 -1.380691 2.131511 0.000016 6 1 0 1.380703 2.131505 -0.000001 7 8 0 0.000001 -0.956892 -0.000110 8 8 0 -2.223220 -0.670683 0.000048 9 8 0 2.223209 -0.670689 0.000064 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3988941 2.4788749 1.7867167 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.56142 -1.46440 -1.39465 -1.28148 -0.99103 Alpha occ. eigenvalues -- -0.85097 -0.84154 -0.69441 -0.65603 -0.65401 Alpha occ. eigenvalues -- -0.61329 -0.57422 -0.56928 -0.56431 -0.47706 Alpha occ. eigenvalues -- -0.45212 -0.44338 -0.44186 Alpha virt. eigenvalues -- -0.05949 0.03455 0.03504 0.04415 0.06283 Alpha virt. eigenvalues -- 0.08131 0.11910 0.12555 0.13332 0.17667 Alpha virt. eigenvalues -- 0.20775 0.21025 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.687675 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153107 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153110 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.687673 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.809175 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.809175 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 O 6.252237 0.000000 0.000000 8 O 0.000000 6.223927 0.000000 9 O 0.000000 0.000000 6.223922 Mulliken atomic charges: 1 1 C 0.312325 2 C -0.153107 3 C -0.153110 4 C 0.312327 5 H 0.190825 6 H 0.190825 7 O -0.252237 8 O -0.223927 9 O -0.223922 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.312325 2 C 0.037718 3 C 0.037715 4 C 0.312327 7 O -0.252237 8 O -0.223927 9 O -0.223922 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 4.5779 Z= 0.0001 Tot= 4.5779 N-N= 1.770193082360D+02 E-N=-3.014733814270D+02 KE=-2.375794915950D+01 1|1|UNPC-CHWS-280|FOpt|RAM1|ZDO|C4H2O3|MW1008|10-Nov-2011|0||# opt am1 geom=connectivity||Title Card Required||0,1|C,-0.0836142721,-1.183081 3228,-0.0000525098|C,0.399835854,0.2342249408,0.0001363144|C,-0.679883 7149,1.0423727129,-0.0002803988|C,-1.9034509831,0.1790298416,-0.000744 4652|H,1.4632100871,0.4761324948,0.000506981|H,-0.7475176944,2.1308160 965,-0.0003543555|O,-1.4927875029,-1.1690488842,-0.0004474303|O,0.4585 871642,-2.2721179162,0.000161813|O,-3.1011497879,0.3922768866,-0.00126 86289||Version=IA32W-G09RevB.01|State=1-A|HF=-0.1218242|RMSD=6.022e-00 9|RMSF=3.348e-005|Dipole=1.0792206,1.4419198,0.0003295|PG=C01 [X(C4H2O 3)]||@ I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR Job cpu time: 0 days 0 hours 1 minutes 0.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 13:19:25 2011.