Entering Link 1 = C:\G09W\l1.exe PID= 1980. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. 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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 C.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: EM64W-G09RevC.01 23-Sep-2011 14-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\mh2710\Desktop\computatuonal module 3\maleic-anhydride-opt i.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; --------------------- maleic-anhydride-opti --------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.91929 -0.25114 0. C 1.30651 1.19668 0. C 0.2307 2.00224 -0.00029 C -1.04921 1.22235 -0.00113 H 2.3563 1.49317 0.00028 H 0.21934 3.09303 -0.00001 O -0.61644 -0.25114 0. O -2.17813 2.10009 -0.00146 O 1.4381 -1.58371 0.00102 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(1,9) 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(4,8) 1.43 estimate D2E/DX2 ! ! A1 A(2,1,7) 104.9736 estimate D2E/DX2 ! ! A2 A(2,1,9) 143.7539 estimate D2E/DX2 ! ! A3 A(7,1,9) 111.2725 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(3,4,8) 110.78 estimate D2E/DX2 ! ! A12 A(7,4,8) 144.2327 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(9,1,2,3) -179.944 estimate D2E/DX2 ! ! D4 D(9,1,2,5) 0.052 estimate D2E/DX2 ! ! D5 D(2,1,7,4) 0.0439 estimate D2E/DX2 ! ! D6 D(9,1,7,4) 180.0 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(2,3,4,8) -179.9984 estimate D2E/DX2 ! ! D13 D(6,3,4,7) -179.9497 estimate D2E/DX2 ! ! D14 D(6,3,4,8) 0.0 estimate D2E/DX2 ! ! D15 D(3,4,7,1) -0.057 estimate D2E/DX2 ! ! D16 D(8,4,7,1) -179.9765 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 0.919287 -0.251142 0.000000 2 6 0 1.306515 1.196678 0.000000 3 6 0 0.230699 2.002235 -0.000288 4 6 0 -1.049208 1.222354 -0.001130 5 1 0 2.356302 1.493166 0.000282 6 1 0 0.219342 3.093031 -0.000006 7 8 0 -0.616438 -0.251142 0.000000 8 8 0 -2.178135 2.100093 -0.001460 9 8 0 1.438096 -1.583709 0.001022 --------------------------------------------------------------------- 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 3.888743 3.599853 2.410821 1.430000 4.574875 9 O 1.430000 2.783499 3.783756 3.749757 3.210960 6 7 8 9 6 H 0.000000 7 O 3.447031 0.000000 8 O 2.594961 2.822623 0.000000 9 O 4.832935 2.448846 5.162124 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 1.273173 0.049669 -0.000347 2 6 0 0.494574 1.330259 -0.000108 3 6 0 -0.831183 1.109643 0.000225 4 6 0 -1.152304 -0.354344 -0.000341 5 1 0 1.005952 2.293820 -0.000143 6 1 0 -1.627291 1.855416 0.000802 7 8 0 0.211649 -1.060115 0.000233 8 8 0 -2.566933 -0.563446 -0.000011 9 8 0 2.594757 -0.496514 0.000124 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9096161 1.9136053 1.4985772 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 169.7283670999 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=882757. SCF Done: E(RAM1) = 0.736145817422E-01 A.U. after 16 cycles Convg = 0.8362D-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 -- -1.46836 -1.31382 -1.27924 -1.25836 -1.00644 Alpha occ. eigenvalues -- -0.85380 -0.80055 -0.68165 -0.62314 -0.59573 Alpha occ. eigenvalues -- -0.58808 -0.56255 -0.55011 -0.48997 -0.47810 Alpha occ. eigenvalues -- -0.44548 -0.43768 -0.42636 Alpha virt. eigenvalues -- -0.09128 -0.01408 -0.01370 0.01116 0.03282 Alpha virt. eigenvalues -- 0.06099 0.10253 0.11310 0.12304 0.12604 Alpha virt. eigenvalues -- 0.16534 0.17714 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.698698 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.130844 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.135402 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.683090 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.809687 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.800906 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 6.205577 0.000000 0.000000 8 O 0.000000 6.276689 0.000000 9 O 0.000000 0.000000 6.259109 Mulliken atomic charges: 1 1 C 0.301302 2 C -0.130844 3 C -0.135402 4 C 0.316910 5 H 0.190313 6 H 0.199094 7 O -0.205577 8 O -0.276689 9 O -0.259109 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.301302 2 C 0.059470 3 C 0.063693 4 C 0.316910 7 O -0.205577 8 O -0.276689 9 O -0.259109 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2644 Y= 4.4466 Z= -0.0012 Tot= 4.4544 N-N= 1.697283670999D+02 E-N=-2.887047724943D+02 KE=-2.288589017050D+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 -0.003333073 -0.192480755 0.000225169 2 6 0.009633137 -0.034581983 -0.000006662 3 6 -0.003121918 -0.018248659 -0.000054148 4 6 -0.100764229 0.100735432 0.000135117 5 1 0.003111675 -0.001717651 0.000009301 6 1 -0.001641704 0.002918524 -0.000005907 7 8 0.021473735 0.074885469 -0.000125730 8 8 0.171146859 -0.185962485 0.000033246 9 8 -0.096504480 0.254452108 -0.000210385 ------------------------------------------------------------------- Cartesian Forces: Max 0.254452108 RMS 0.086713170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.272127427 RMS 0.065980532 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 --- 0.00448 0.00466 0.00703 0.01579 0.01663 Eigenvalues --- 0.02162 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=-2.58504716D-01 EMin= 4.47538633D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.470 Iteration 1 RMS(Cart)= 0.06509287 RMS(Int)= 0.00115280 Iteration 2 RMS(Cart)= 0.00158747 RMS(Int)= 0.00003303 Iteration 3 RMS(Cart)= 0.00000304 RMS(Int)= 0.00003291 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83215 -0.03991 0.00000 -0.03203 -0.03199 2.80016 R2 2.90210 -0.08089 0.00000 -0.07000 -0.06995 2.83215 R3 2.70231 -0.27213 0.00000 -0.19131 -0.19131 2.51100 R4 2.53977 -0.01101 0.00000 -0.00588 -0.00590 2.53387 R5 2.06141 0.00253 0.00000 0.00196 0.00196 2.06337 R6 2.83231 -0.01210 0.00000 -0.00941 -0.00947 2.82284 R7 2.06142 0.00294 0.00000 0.00228 0.00228 2.06370 R8 2.90212 -0.10355 0.00000 -0.08929 -0.08931 2.81281 R9 2.70231 -0.24926 0.00000 -0.17524 -0.17524 2.52707 A1 1.83214 0.02985 0.00000 0.02761 0.02770 1.85984 A2 2.50898 -0.01815 0.00000 -0.01678 -0.01683 2.49215 A3 1.94207 -0.01170 0.00000 -0.01082 -0.01087 1.93120 A4 1.95218 -0.02691 0.00000 -0.02504 -0.02502 1.92716 A5 2.10739 0.01088 0.00000 0.00963 0.00962 2.11701 A6 2.22361 0.01603 0.00000 0.01541 0.01540 2.23901 A7 1.95162 -0.02015 0.00000 -0.01814 -0.01821 1.93340 A8 2.22393 0.01173 0.00000 0.01094 0.01097 2.23490 A9 2.10763 0.00841 0.00000 0.00721 0.00724 2.11488 A10 1.83238 0.02089 0.00000 0.01978 0.01970 1.85207 A11 1.93347 0.04598 0.00000 0.04225 0.04229 1.97577 A12 2.51733 -0.06687 0.00000 -0.06203 -0.06199 2.45535 A13 1.85647 -0.00369 0.00000 -0.00420 -0.00417 1.85230 D1 -0.00023 0.00002 0.00000 0.00003 0.00002 -0.00021 D2 3.14129 0.00002 0.00000 0.00003 0.00003 3.14132 D3 -3.14061 -0.00002 0.00000 -0.00004 -0.00004 -3.14066 D4 0.00091 -0.00002 0.00000 -0.00004 -0.00004 0.00087 D5 0.00077 -0.00003 0.00000 -0.00005 -0.00005 0.00072 D6 3.14159 -0.00001 0.00000 -0.00002 -0.00002 3.14157 D7 -0.00043 0.00001 0.00000 0.00003 0.00003 -0.00041 D8 3.14119 -0.00001 0.00000 0.00000 0.00000 3.14119 D9 3.14123 0.00002 0.00000 0.00002 0.00002 3.14126 D10 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D11 0.00091 -0.00002 0.00000 -0.00005 -0.00005 0.00086 D12 -3.14157 -0.00004 0.00000 -0.00002 -0.00002 -3.14158 D13 -3.14071 0.00000 0.00000 -0.00002 -0.00003 -3.14074 D14 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 D15 -0.00099 0.00003 0.00000 0.00006 0.00006 -0.00094 D16 -3.14118 -0.00010 0.00000 -0.00012 -0.00012 -3.14130 Item Value Threshold Converged? Maximum Force 0.272127 0.000450 NO RMS Force 0.065981 0.000300 NO Maximum Displacement 0.238907 0.001800 NO RMS Displacement 0.064894 0.001200 NO Predicted change in Energy=-1.045647D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.884036 -0.226471 0.000005 2 6 0 1.311965 1.192175 0.000010 3 6 0 0.243983 2.002938 -0.000282 4 6 0 -1.022541 1.210912 -0.001083 5 1 0 2.369027 1.465747 0.000289 6 1 0 0.227850 3.094879 -0.000012 7 8 0 -0.614660 -0.220585 -0.000035 8 8 0 -2.120945 1.973668 -0.001414 9 8 0 1.347742 -1.471695 0.000942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481782 0.000000 3 C 2.319468 1.340866 0.000000 4 C 2.387699 2.334581 1.493783 0.000000 5 H 2.251400 1.091890 2.191892 3.401129 0.000000 6 H 3.385550 2.189883 1.092060 2.261152 2.690486 7 O 1.498707 2.389095 2.383552 1.488473 3.427259 8 O 3.724316 3.520739 2.365109 1.337270 4.518610 9 O 1.328761 2.664111 3.645732 3.579752 3.109918 6 7 8 9 6 H 0.000000 7 O 3.420837 0.000000 8 O 2.602682 2.661512 0.000000 9 O 4.701889 2.327294 4.889000 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 1.236119 0.022567 -0.000318 2 6 0 0.526553 1.323411 -0.000111 3 6 0 -0.800629 1.132337 0.000214 4 6 0 -1.126064 -0.325565 -0.000306 5 1 0 1.074037 2.268125 -0.000166 6 1 0 -1.589403 1.887606 0.000772 7 8 0 0.179553 -1.040349 0.000216 8 8 0 -2.440429 -0.572010 -0.000021 9 8 0 2.448312 -0.521671 0.000120 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9059425 2.1063343 1.6140454 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 172.7675230238 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=882757. SCF Done: E(RAM1) = -0.345426139566E-01 A.U. after 14 cycles Convg = 0.7833D-08 -V/T = 0.9985 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 -0.007684582 -0.155359112 0.000183825 2 6 0.015749796 -0.019477993 -0.000008747 3 6 0.007084887 -0.004465087 -0.000045335 4 6 -0.084050618 0.072182321 0.000125187 5 1 0.001829437 -0.001453762 0.000008741 6 1 -0.001493724 0.001474553 -0.000006399 7 8 0.006739020 0.064022177 -0.000115933 8 8 0.125961133 -0.142617219 0.000017617 9 8 -0.064135350 0.185694122 -0.000158956 ------------------------------------------------------------------- Cartesian Forces: Max 0.185694122 RMS 0.065581055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.196401604 RMS 0.049030950 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= -1.08D-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 --- 0.00444 0.00495 0.00701 0.01565 0.01660 Eigenvalues --- 0.02168 0.15999 0.16001 0.20745 0.22684 Eigenvalues --- 0.24942 0.25045 0.28017 0.28777 0.31237 Eigenvalues --- 0.32150 0.34713 0.34714 0.40757 0.45315 Eigenvalues --- 0.54962 RFO step: Lambda=-1.50486260D-02 EMin= 4.44002584D-03 Quartic linear search produced a step of 1.25089. Iteration 1 RMS(Cart)= 0.09981221 RMS(Int)= 0.02110302 Iteration 2 RMS(Cart)= 0.02106873 RMS(Int)= 0.00018587 Iteration 3 RMS(Cart)= 0.00019476 RMS(Int)= 0.00011413 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00011413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80016 -0.01738 -0.04001 0.07848 0.03867 2.83883 R2 2.83215 -0.05509 -0.08750 0.03773 -0.04969 2.78246 R3 2.51100 -0.19640 -0.23931 -0.02422 -0.26353 2.24747 R4 2.53387 -0.00072 -0.00738 0.02706 0.01972 2.55359 R5 2.06337 0.00141 0.00245 -0.00263 -0.00018 2.06319 R6 2.82284 0.00506 -0.01184 0.09286 0.08084 2.90368 R7 2.06370 0.00150 0.00285 -0.00391 -0.00106 2.06264 R8 2.81281 -0.08166 -0.11172 -0.03271 -0.14458 2.66823 R9 2.52707 -0.18481 -0.21920 -0.04809 -0.26729 2.25978 A1 1.85984 0.01927 0.03465 -0.03288 0.00206 1.86189 A2 2.49215 -0.01553 -0.02105 -0.01257 -0.03376 2.45839 A3 1.93120 -0.00373 -0.01360 0.04544 0.03170 1.96291 A4 1.92716 -0.02054 -0.03129 0.00654 -0.02453 1.90263 A5 2.11701 0.00835 0.01203 -0.00086 0.01106 2.12807 A6 2.23901 0.01219 0.01926 -0.00568 0.01347 2.25248 A7 1.93340 -0.01690 -0.02278 -0.00826 -0.03117 1.90224 A8 2.23490 0.00997 0.01372 0.00613 0.01991 2.25482 A9 2.11488 0.00693 0.00906 0.00213 0.01125 2.12613 A10 1.85207 0.01473 0.02464 -0.01182 0.01251 1.86458 A11 1.97577 0.04987 0.05290 0.12451 0.17756 2.15333 A12 2.45535 -0.06460 -0.07754 -0.11268 -0.19007 2.26527 A13 1.85230 0.00344 -0.00521 0.04641 0.04113 1.89343 D1 -0.00021 0.00002 0.00003 0.00022 0.00023 0.00002 D2 3.14132 0.00002 0.00004 0.00021 0.00024 3.14156 D3 -3.14066 -0.00002 -0.00005 -0.00016 -0.00021 -3.14087 D4 0.00087 -0.00002 -0.00005 -0.00017 -0.00020 0.00067 D5 0.00072 -0.00003 -0.00006 -0.00032 -0.00037 0.00036 D6 3.14157 -0.00001 -0.00002 -0.00010 -0.00011 3.14147 D7 -0.00041 0.00001 0.00003 0.00001 0.00005 -0.00036 D8 3.14119 0.00000 0.00000 -0.00003 0.00000 3.14120 D9 3.14126 0.00002 0.00003 0.00002 0.00004 3.14129 D10 -0.00033 0.00000 0.00000 -0.00001 -0.00001 -0.00034 D11 0.00086 -0.00003 -0.00006 -0.00022 -0.00028 0.00058 D12 -3.14158 -0.00003 -0.00002 0.00007 0.00012 -3.14146 D13 -3.14074 -0.00001 -0.00003 -0.00019 -0.00023 -3.14097 D14 0.00001 -0.00001 0.00001 0.00010 0.00016 0.00017 D15 -0.00094 0.00003 0.00007 0.00032 0.00038 -0.00055 D16 -3.14130 -0.00009 -0.00015 -0.00033 -0.00036 3.14153 Item Value Threshold Converged? Maximum Force 0.196402 0.000450 NO RMS Force 0.049031 0.000300 NO Maximum Displacement 0.487073 0.001800 NO RMS Displacement 0.106223 0.001200 NO Predicted change in Energy=-1.076165D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.832234 -0.220331 0.000094 2 6 0 1.341133 1.193092 0.000040 3 6 0 0.288224 2.040083 -0.000243 4 6 0 -1.012065 1.221389 -0.000918 5 1 0 2.408559 1.422477 0.000265 6 1 0 0.281038 3.131560 -0.000022 7 8 0 -0.637995 -0.140125 -0.000215 8 8 0 -2.100843 1.715921 -0.001409 9 8 0 1.226171 -1.342501 0.000827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502246 0.000000 3 C 2.324956 1.351300 0.000000 4 C 2.340939 2.353369 1.536559 0.000000 5 H 2.276757 1.091795 2.208451 3.426530 0.000000 6 H 3.396908 2.209402 1.091500 2.306701 2.728976 7 O 1.472415 2.386297 2.368795 1.411966 3.423918 8 O 3.514543 3.481459 2.410960 1.195826 4.518940 9 O 1.189307 2.538198 3.510217 3.403415 3.007182 6 7 8 9 6 H 0.000000 7 O 3.398314 0.000000 8 O 2.770811 2.363225 0.000000 9 O 4.572799 2.218293 4.519178 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 1.202996 -0.059935 -0.000201 2 6 0 0.623423 1.326008 -0.000147 3 6 0 -0.725090 1.239259 0.000193 4 6 0 -1.130792 -0.242774 -0.000130 5 1 0 1.255519 2.216216 -0.000310 6 1 0 -1.467708 2.039190 0.000662 7 8 0 0.064762 -0.993973 0.000113 8 8 0 -2.267656 -0.613635 -0.000062 9 8 0 2.251515 -0.621237 0.000119 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5432042 2.3969361 1.7542949 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 176.3439723748 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=882757. SCF Done: E(RAM1) = -0.109253730724 A.U. after 14 cycles Convg = 0.6416D-08 -V/T = 0.9954 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 -0.051442986 0.064337854 0.000001950 2 6 -0.009979180 -0.006472622 -0.000008687 3 6 0.003067161 -0.018540226 -0.000026990 4 6 0.086431653 -0.008390881 0.000111585 5 1 -0.000584351 -0.002165668 0.000006530 6 1 -0.001618265 -0.001521935 -0.000008166 7 8 0.001824562 0.023866260 -0.000052493 8 8 -0.051066727 -0.006501661 -0.000035575 9 8 0.023368133 -0.044611121 0.000011846 ------------------------------------------------------------------- Cartesian Forces: Max 0.086431653 RMS 0.027615360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.049833069 RMS 0.015448029 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= -7.47D-02 DEPred=-1.08D-01 R= 6.94D-01 SS= 1.41D+00 RLast= 4.97D-01 DXNew= 8.4853D-01 1.4902D+00 Trust test= 6.94D-01 RLast= 4.97D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00427 0.00581 0.00693 0.01556 0.01656 Eigenvalues --- 0.02180 0.15995 0.16001 0.21520 0.22749 Eigenvalues --- 0.25000 0.25057 0.28179 0.28758 0.31353 Eigenvalues --- 0.34706 0.34714 0.34977 0.41001 0.54520 Eigenvalues --- 0.93777 RFO step: Lambda=-2.29960210D-02 EMin= 4.26852671D-03 Quartic linear search produced a step of -0.04240. Iteration 1 RMS(Cart)= 0.05450331 RMS(Int)= 0.00307414 Iteration 2 RMS(Cart)= 0.00303184 RMS(Int)= 0.00006353 Iteration 3 RMS(Cart)= 0.00000793 RMS(Int)= 0.00006324 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83883 -0.01568 -0.00164 -0.04358 -0.04531 2.79353 R2 2.78246 -0.02667 0.00211 -0.10056 -0.09843 2.68403 R3 2.24747 0.04983 0.01117 0.04556 0.05673 2.30420 R4 2.55359 -0.01477 -0.00084 -0.02252 -0.02343 2.53016 R5 2.06319 -0.00103 0.00001 -0.00231 -0.00230 2.06089 R6 2.90368 -0.01511 -0.00343 -0.03269 -0.03608 2.86760 R7 2.06264 -0.00151 0.00004 -0.00361 -0.00357 2.05907 R8 2.66823 -0.03200 0.00613 -0.13267 -0.12645 2.54178 R9 2.25978 0.04381 0.01133 0.03453 0.04586 2.30565 A1 1.86189 0.00544 -0.00009 0.02566 0.02551 1.88740 A2 2.45839 -0.01089 0.00143 -0.04617 -0.04471 2.41367 A3 1.96291 0.00545 -0.00134 0.02052 0.01920 1.98211 A4 1.90263 -0.00418 0.00104 -0.02412 -0.02324 1.87940 A5 2.12807 0.00003 -0.00047 0.00050 0.00011 2.12818 A6 2.25248 0.00415 -0.00057 0.02362 0.02312 2.27560 A7 1.90224 -0.00594 0.00132 -0.03050 -0.02923 1.87301 A8 2.25482 0.00465 -0.00084 0.02505 0.02423 2.27905 A9 2.12613 0.00129 -0.00048 0.00545 0.00500 2.13113 A10 1.86458 0.00766 -0.00053 0.03311 0.03270 1.89728 A11 2.15333 0.02672 -0.00753 0.12442 0.11683 2.27016 A12 2.26527 -0.03438 0.00806 -0.15753 -0.14953 2.11575 A13 1.89343 -0.00298 -0.00174 -0.00415 -0.00574 1.88769 D1 0.00002 0.00000 -0.00001 0.00025 0.00022 0.00024 D2 3.14156 0.00001 -0.00001 0.00040 0.00038 -3.14125 D3 -3.14087 -0.00002 0.00001 -0.00068 -0.00067 -3.14153 D4 0.00067 -0.00002 0.00001 -0.00053 -0.00051 0.00016 D5 0.00036 -0.00002 0.00002 -0.00072 -0.00068 -0.00032 D6 3.14147 -0.00001 0.00000 -0.00011 -0.00007 3.14140 D7 -0.00036 0.00001 0.00000 0.00029 0.00029 -0.00007 D8 3.14120 0.00001 0.00000 0.00018 0.00020 3.14139 D9 3.14129 0.00001 0.00000 0.00013 0.00012 3.14141 D10 -0.00034 0.00000 0.00000 0.00001 0.00002 -0.00032 D11 0.00058 -0.00002 0.00001 -0.00073 -0.00072 -0.00014 D12 -3.14146 0.00000 -0.00001 0.00043 0.00051 -3.14096 D13 -3.14097 -0.00001 0.00001 -0.00062 -0.00063 3.14158 D14 0.00017 0.00001 -0.00001 0.00054 0.00059 0.00076 D15 -0.00055 0.00002 -0.00002 0.00086 0.00084 0.00028 D16 3.14153 -0.00002 0.00002 -0.00051 -0.00034 3.14118 Item Value Threshold Converged? Maximum Force 0.049833 0.000450 NO RMS Force 0.015448 0.000300 NO Maximum Displacement 0.240849 0.001800 NO RMS Displacement 0.055774 0.001200 NO Predicted change in Energy=-1.212041D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784319 -0.173456 0.000259 2 6 0 1.341707 1.195706 0.000167 3 6 0 0.313543 2.053339 -0.000234 4 6 0 -0.961246 1.230163 -0.000508 5 1 0 2.416418 1.381044 0.000307 6 1 0 0.299338 3.142860 -0.000256 7 8 0 -0.632532 -0.074106 -0.000431 8 8 0 -2.127542 1.588469 -0.001485 9 8 0 1.192451 -1.322453 0.000601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478272 0.000000 3 C 2.276016 1.338902 0.000000 4 C 2.239899 2.303211 1.517467 0.000000 5 H 2.253934 1.090575 2.207729 3.381033 0.000000 6 H 3.351591 2.208607 1.089613 2.290738 2.754274 7 O 1.420330 2.347348 2.328321 1.345054 3.378396 8 O 3.403428 3.491412 2.484956 1.220095 4.548693 9 O 1.219329 2.522578 3.488331 3.339800 2.967657 6 7 8 9 6 H 0.000000 7 O 3.349216 0.000000 8 O 2.881993 2.235892 0.000000 9 O 4.553753 2.211094 4.415408 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 1.138316 -0.089367 0.000027 2 6 0 0.665824 1.311361 -0.000106 3 6 0 -0.672890 1.288959 0.000080 4 6 0 -1.100234 -0.167091 0.000247 5 1 0 1.358396 2.153797 -0.000415 6 1 0 -1.395437 2.104546 0.000228 7 8 0 0.000722 -0.939791 -0.000019 8 8 0 -2.217312 -0.657772 -0.000158 9 8 0 2.197958 -0.692627 0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4230462 2.5198261 1.8098167 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 177.6426362778 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=882757. SCF Done: E(RAM1) = -0.117464143530 A.U. after 14 cycles Convg = 0.2933D-08 -V/T = 0.9951 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 0.003776701 -0.027348773 -0.000014906 2 6 0.015872320 0.000482562 0.000005114 3 6 -0.011285210 0.009464049 0.000032136 4 6 -0.009453025 0.062565505 -0.000080654 5 1 0.000755273 -0.000312056 0.000004281 6 1 -0.000886784 0.000235721 -0.000008152 7 8 0.000814590 -0.049518752 0.000030044 8 8 -0.002934974 -0.004424807 0.000027849 9 8 0.003341110 0.008856551 0.000004288 ------------------------------------------------------------------- Cartesian Forces: Max 0.062565505 RMS 0.017004567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.054013120 RMS 0.010257875 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= -8.21D-03 DEPred=-1.21D-02 R= 6.77D-01 SS= 1.41D+00 RLast= 2.79D-01 DXNew= 1.4270D+00 8.3566D-01 Trust test= 6.77D-01 RLast= 2.79D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00423 0.00630 0.00684 0.01531 0.01674 Eigenvalues --- 0.02200 0.15745 0.16001 0.17213 0.22780 Eigenvalues --- 0.24927 0.25073 0.28389 0.30872 0.32575 Eigenvalues --- 0.34713 0.34715 0.40901 0.47198 0.65694 Eigenvalues --- 0.93087 RFO step: Lambda=-5.88324726D-03 EMin= 4.22695389D-03 Quartic linear search produced a step of -0.23067. Iteration 1 RMS(Cart)= 0.01994321 RMS(Int)= 0.00036567 Iteration 2 RMS(Cart)= 0.00045178 RMS(Int)= 0.00003921 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79353 0.01541 0.01045 0.00744 0.01795 2.81147 R2 2.68403 0.01085 0.02270 -0.02653 -0.00377 2.68026 R3 2.30420 -0.00723 -0.01309 0.00934 -0.00375 2.30045 R4 2.53016 0.01968 0.00540 0.01386 0.01925 2.54941 R5 2.06089 0.00069 0.00053 0.00059 0.00112 2.06201 R6 2.86760 -0.00211 0.00832 -0.02824 -0.01998 2.84761 R7 2.05907 0.00025 0.00082 -0.00090 -0.00008 2.05899 R8 2.54178 0.05401 0.02917 0.07514 0.10428 2.64606 R9 2.30565 0.00151 -0.01058 0.02204 0.01146 2.31711 A1 1.88740 -0.00213 -0.00588 0.00873 0.00295 1.89035 A2 2.41367 -0.00598 0.01031 -0.03993 -0.02966 2.38401 A3 1.98211 0.00811 -0.00443 0.03119 0.02671 2.00882 A4 1.87940 0.00685 0.00536 0.00988 0.01527 1.89467 A5 2.12818 -0.00387 -0.00003 -0.01344 -0.01348 2.11470 A6 2.27560 -0.00298 -0.00533 0.00356 -0.00179 2.27381 A7 1.87301 0.00185 0.00674 -0.00854 -0.00187 1.87113 A8 2.27905 -0.00001 -0.00559 0.01355 0.00800 2.28704 A9 2.13113 -0.00183 -0.00115 -0.00501 -0.00612 2.12501 A10 1.89728 -0.00315 -0.00754 0.00813 0.00050 1.89778 A11 2.27016 0.00745 -0.02695 0.07586 0.04896 2.31912 A12 2.11575 -0.00429 0.03449 -0.08399 -0.04946 2.06629 A13 1.88769 -0.00341 0.00132 -0.01820 -0.01685 1.87084 D1 0.00024 0.00000 -0.00005 -0.00008 -0.00012 0.00012 D2 -3.14125 -0.00001 -0.00009 -0.00004 -0.00012 -3.14137 D3 -3.14153 0.00001 0.00015 -0.00050 -0.00035 3.14130 D4 0.00016 0.00000 0.00012 -0.00046 -0.00035 -0.00018 D5 -0.00032 0.00002 0.00016 0.00003 0.00018 -0.00015 D6 3.14140 0.00001 0.00002 0.00035 0.00035 -3.14143 D7 -0.00007 0.00000 -0.00007 0.00010 0.00003 -0.00004 D8 3.14139 0.00000 -0.00005 0.00015 0.00009 3.14149 D9 3.14141 0.00000 -0.00003 0.00005 0.00003 3.14144 D10 -0.00032 0.00000 -0.00001 0.00010 0.00009 -0.00022 D11 -0.00014 0.00001 0.00017 -0.00008 0.00008 -0.00006 D12 -3.14096 -0.00002 -0.00012 -0.00044 -0.00059 -3.14155 D13 3.14158 0.00001 0.00015 -0.00013 0.00002 -3.14159 D14 0.00076 -0.00002 -0.00014 -0.00049 -0.00065 0.00011 D15 0.00028 -0.00002 -0.00019 0.00003 -0.00016 0.00013 D16 3.14118 0.00002 0.00008 0.00043 0.00045 -3.14155 Item Value Threshold Converged? Maximum Force 0.054013 0.000450 NO RMS Force 0.010258 0.000300 NO Maximum Displacement 0.067573 0.001800 NO RMS Displacement 0.019825 0.001200 NO Predicted change in Energy=-3.811449D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.778885 -0.188498 0.000303 2 6 0 1.337463 1.190431 0.000244 3 6 0 0.313270 2.068538 -0.000312 4 6 0 -0.962084 1.265921 -0.000686 5 1 0 2.414865 1.363223 0.000517 6 1 0 0.305106 3.158078 -0.000440 7 8 0 -0.636424 -0.095916 -0.000402 8 8 0 -2.146790 1.582057 -0.001253 9 8 0 1.222165 -1.322269 0.000449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487768 0.000000 3 C 2.304563 1.349090 0.000000 4 C 2.268548 2.300786 1.506892 0.000000 5 H 2.254832 1.091170 2.216793 3.378351 0.000000 6 H 3.379946 2.222025 1.089570 2.277285 2.769944 7 O 1.418334 2.356039 2.363637 1.400234 3.382226 8 O 3.419714 3.506193 2.507700 1.226161 4.566901 9 O 1.217347 2.515344 3.510508 3.386690 2.938435 6 7 8 9 6 H 0.000000 7 O 3.387471 0.000000 8 O 2.914727 2.257610 0.000000 9 O 4.573238 2.226723 4.448030 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 1.143479 -0.104715 0.000120 2 6 0 0.666944 1.304671 0.000010 3 6 0 -0.682142 1.301740 -0.000018 4 6 0 -1.124814 -0.138664 0.000022 5 1 0 1.370601 2.138649 -0.000132 6 1 0 -1.399294 2.122019 -0.000005 7 8 0 0.010606 -0.958101 0.000001 8 8 0 -2.228824 -0.672174 -0.000025 9 8 0 2.219205 -0.674582 -0.000059 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3748338 2.4786463 1.7847172 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 176.9338720987 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=882757. SCF Done: E(RAM1) = -0.121274390582 A.U. after 13 cycles Convg = 0.3602D-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 -0.006975244 -0.009095263 -0.000040933 2 6 0.004557475 0.004316886 0.000006495 3 6 -0.004022855 -0.006788871 0.000008562 4 6 -0.015593620 0.012934764 -0.000016066 5 1 0.000035053 0.000521311 0.000004660 6 1 0.000199837 0.000008276 -0.000004430 7 8 0.000940938 0.002325978 0.000015227 8 8 0.018069016 -0.007547364 0.000011405 9 8 0.002789401 0.003324281 0.000015080 ------------------------------------------------------------------- Cartesian Forces: Max 0.018069016 RMS 0.006243278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019404037 RMS 0.003613211 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= -3.81D-03 DEPred=-3.81D-03 R= 1.00D+00 SS= 1.41D+00 RLast= 1.39D-01 DXNew= 1.4270D+00 4.1764D-01 Trust test= 1.00D+00 RLast= 1.39D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00426 0.00645 0.00678 0.01542 0.01684 Eigenvalues --- 0.02209 0.11342 0.16004 0.16087 0.22845 Eigenvalues --- 0.24925 0.25583 0.28809 0.30888 0.32505 Eigenvalues --- 0.34714 0.34716 0.42225 0.49100 0.72213 Eigenvalues --- 1.03443 RFO step: Lambda=-1.40424219D-03 EMin= 4.26201435D-03 Quartic linear search produced a step of 0.07866. Iteration 1 RMS(Cart)= 0.01237154 RMS(Int)= 0.00026089 Iteration 2 RMS(Cart)= 0.00029697 RMS(Int)= 0.00001434 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81147 0.00383 0.00141 0.01417 0.01559 2.82706 R2 2.68026 -0.00082 -0.00030 -0.01033 -0.01063 2.66963 R3 2.30045 -0.00208 -0.00029 0.01195 0.01166 2.31211 R4 2.54941 -0.00022 0.00151 0.00020 0.00172 2.55113 R5 2.06201 0.00012 0.00009 0.00005 0.00014 2.06216 R6 2.84761 -0.00458 -0.00157 -0.02250 -0.02408 2.82353 R7 2.05899 0.00001 -0.00001 -0.00073 -0.00074 2.05825 R8 2.64606 0.00057 0.00820 0.00948 0.01767 2.66373 R9 2.31711 -0.01940 0.00090 -0.03461 -0.03371 2.28340 A1 1.89035 -0.00150 0.00023 -0.00436 -0.00412 1.88623 A2 2.38401 -0.00363 -0.00233 -0.02688 -0.02922 2.35479 A3 2.00882 0.00513 0.00210 0.03124 0.03334 2.04216 A4 1.89467 -0.00174 0.00120 -0.00589 -0.00468 1.88999 A5 2.11470 0.00140 -0.00106 0.00424 0.00318 2.11788 A6 2.27381 0.00035 -0.00014 0.00165 0.00150 2.27532 A7 1.87113 0.00261 -0.00015 0.00866 0.00851 1.87965 A8 2.28704 -0.00151 0.00063 -0.00326 -0.00263 2.28441 A9 2.12501 -0.00110 -0.00048 -0.00540 -0.00588 2.11913 A10 1.89778 -0.00075 0.00004 -0.00225 -0.00222 1.89556 A11 2.31912 0.00343 0.00385 0.03928 0.04314 2.36225 A12 2.06629 -0.00268 -0.00389 -0.03703 -0.04092 2.02537 A13 1.87084 0.00137 -0.00133 0.00384 0.00251 1.87335 D1 0.00012 -0.00001 -0.00001 -0.00098 -0.00098 -0.00087 D2 -3.14137 -0.00001 -0.00001 -0.00093 -0.00094 3.14088 D3 3.14130 0.00001 -0.00003 0.00094 0.00089 -3.14099 D4 -0.00018 0.00001 -0.00003 0.00099 0.00094 0.00076 D5 -0.00015 0.00001 0.00001 0.00127 0.00128 0.00114 D6 -3.14143 0.00000 0.00003 -0.00017 -0.00019 3.14156 D7 -0.00004 0.00000 0.00000 0.00028 0.00028 0.00025 D8 3.14149 0.00000 0.00001 0.00024 0.00024 -3.14146 D9 3.14144 0.00000 0.00000 0.00023 0.00023 -3.14152 D10 -0.00022 0.00000 0.00001 0.00019 0.00019 -0.00004 D11 -0.00006 0.00000 0.00001 0.00051 0.00052 0.00046 D12 -3.14155 0.00000 -0.00005 -0.00065 -0.00072 3.14092 D13 -3.14159 0.00000 0.00000 0.00055 0.00055 -3.14104 D14 0.00011 0.00000 -0.00005 -0.00061 -0.00068 -0.00057 D15 0.00013 -0.00001 -0.00001 -0.00111 -0.00112 -0.00100 D16 -3.14155 0.00000 0.00004 -0.00014 -0.00015 3.14148 Item Value Threshold Converged? Maximum Force 0.019404 0.000450 NO RMS Force 0.003613 0.000300 NO Maximum Displacement 0.041313 0.001800 NO RMS Displacement 0.012358 0.001200 NO Predicted change in Energy=-6.915380D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764540 -0.193566 -0.000238 2 6 0 1.335190 1.189340 0.000229 3 6 0 0.311890 2.069882 -0.000415 4 6 0 -0.960821 1.287138 -0.000977 5 1 0 2.413232 1.358585 0.000828 6 1 0 0.308556 3.159058 -0.000466 7 8 0 -0.644099 -0.086406 -0.000022 8 8 0 -2.137888 1.560196 -0.001056 9 8 0 1.235857 -1.322660 0.000537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496018 0.000000 3 C 2.308265 1.350000 0.000000 4 C 2.273621 2.298094 1.494149 0.000000 5 H 2.264367 1.091246 2.218464 3.374810 0.000000 6 H 3.383490 2.221208 1.089180 2.261725 2.769723 7 O 1.412710 2.354807 2.358706 1.409587 3.381608 8 O 3.391131 3.492823 2.502238 1.208324 4.555584 9 O 1.223517 2.513963 3.516114 3.411223 2.928359 6 7 8 9 6 H 0.000000 7 O 3.382393 0.000000 8 O 2.922576 2.223219 0.000000 9 O 4.576645 2.250013 4.437681 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 1.135426 -0.118860 -0.000396 2 6 0 0.666422 1.301741 0.000138 3 6 0 -0.683577 1.302167 -0.000015 4 6 0 -1.138194 -0.121141 -0.000306 5 1 0 1.373451 2.132962 0.000418 6 1 0 -1.396263 2.125813 0.000133 7 8 0 -0.002483 -0.956064 0.000297 8 8 0 -2.208691 -0.681572 0.000046 9 8 0 2.228968 -0.667641 0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3837699 2.4856982 1.7890730 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 177.0595655749 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=882757. SCF Done: E(RAM1) = -0.121465612916 A.U. after 13 cycles Convg = 0.3179D-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 0.000496819 -0.012909362 0.000170892 2 6 0.001716015 0.001303501 -0.000074231 3 6 0.002303109 -0.002595655 -0.000025799 4 6 0.012341045 -0.005857299 0.000106091 5 1 -0.000372304 0.000297049 0.000004873 6 1 0.000812554 0.000827200 0.000005197 7 8 0.007534408 -0.002586785 -0.000092296 8 8 -0.018868083 0.006956066 -0.000037295 9 8 -0.005963563 0.014565285 -0.000057432 ------------------------------------------------------------------- Cartesian Forces: Max 0.018868083 RMS 0.006346146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019951939 RMS 0.004357049 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.91D-04 DEPred=-6.92D-04 R= 2.77D-01 Trust test= 2.77D-01 RLast= 9.06D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00426 0.00650 0.00676 0.01546 0.01685 Eigenvalues --- 0.02209 0.08215 0.16006 0.16065 0.23022 Eigenvalues --- 0.24873 0.25614 0.28830 0.30786 0.33205 Eigenvalues --- 0.34716 0.34725 0.45685 0.66718 0.85973 Eigenvalues --- 1.10368 RFO step: Lambda=-3.96543408D-04 EMin= 4.25538354D-03 Quartic linear search produced a step of -0.42003. Iteration 1 RMS(Cart)= 0.00599860 RMS(Int)= 0.00001793 Iteration 2 RMS(Cart)= 0.00001738 RMS(Int)= 0.00001159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82706 -0.00015 -0.00655 0.00929 0.00274 2.82980 R2 2.66963 -0.00404 0.00446 -0.01531 -0.01085 2.65879 R3 2.31211 -0.01574 -0.00490 -0.01457 -0.01947 2.29264 R4 2.55113 -0.00166 -0.00072 -0.00145 -0.00217 2.54896 R5 2.06216 -0.00032 -0.00006 -0.00049 -0.00055 2.06161 R6 2.82353 0.00285 0.01011 -0.01025 -0.00013 2.82340 R7 2.05825 0.00082 0.00031 0.00094 0.00125 2.05951 R8 2.66373 0.00246 -0.00742 0.01241 0.00499 2.66873 R9 2.28340 0.01995 0.01416 0.00569 0.01985 2.30325 A1 1.88623 0.00170 0.00173 0.00104 0.00276 1.88899 A2 2.35479 -0.00098 0.01227 -0.02059 -0.00832 2.34647 A3 2.04216 -0.00073 -0.01400 0.01956 0.00556 2.04772 A4 1.88999 -0.00111 0.00197 -0.00744 -0.00548 1.88451 A5 2.11788 0.00092 -0.00134 0.00595 0.00462 2.12250 A6 2.27532 0.00020 -0.00063 0.00148 0.00085 2.27617 A7 1.87965 0.00147 -0.00358 0.00997 0.00640 1.88604 A8 2.28441 -0.00158 0.00111 -0.00738 -0.00628 2.27813 A9 2.11913 0.00010 0.00247 -0.00259 -0.00012 2.11901 A10 1.89556 -0.00296 0.00093 -0.00832 -0.00738 1.88818 A11 2.36225 -0.00139 -0.01812 0.02298 0.00486 2.36711 A12 2.02537 0.00435 0.01719 -0.01466 0.00252 2.02789 A13 1.87335 0.00089 -0.00105 0.00475 0.00370 1.87705 D1 -0.00087 0.00004 0.00041 0.00241 0.00283 0.00196 D2 3.14088 0.00003 0.00039 0.00204 0.00244 -3.13987 D3 -3.14099 -0.00003 -0.00037 -0.00170 -0.00205 3.14014 D4 0.00076 -0.00004 -0.00039 -0.00206 -0.00244 -0.00168 D5 0.00114 -0.00004 -0.00054 -0.00365 -0.00421 -0.00307 D6 3.14156 0.00001 0.00008 -0.00042 -0.00030 3.14126 D7 0.00025 -0.00001 -0.00012 -0.00021 -0.00031 -0.00007 D8 -3.14146 -0.00001 -0.00010 -0.00018 -0.00027 3.14145 D9 -3.14152 0.00000 -0.00010 0.00021 0.00012 -3.14140 D10 -0.00004 0.00000 -0.00008 0.00023 0.00016 0.00012 D11 0.00046 -0.00002 -0.00022 -0.00208 -0.00229 -0.00183 D12 3.14092 0.00003 0.00030 0.00173 0.00205 -3.14021 D13 -3.14104 -0.00002 -0.00023 -0.00210 -0.00233 3.13982 D14 -0.00057 0.00003 0.00029 0.00171 0.00201 0.00144 D15 -0.00100 0.00004 0.00047 0.00355 0.00403 0.00303 D16 3.14148 0.00000 0.00006 0.00054 0.00064 -3.14107 Item Value Threshold Converged? Maximum Force 0.019952 0.000450 NO RMS Force 0.004357 0.000300 NO Maximum Displacement 0.022818 0.001800 NO RMS Displacement 0.005998 0.001200 NO Predicted change in Energy=-4.159926D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762570 -0.194694 0.001059 2 6 0 1.337911 1.187836 0.000251 3 6 0 0.313300 2.065086 -0.000241 4 6 0 -0.962404 1.287364 0.000133 5 1 0 2.415388 1.358793 0.000351 6 1 0 0.314098 3.154930 -0.000756 7 8 0 -0.640318 -0.087645 -0.001595 8 8 0 -2.149963 1.561670 -0.001221 9 8 0 1.235875 -1.311774 0.000440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497467 0.000000 3 C 2.304008 1.348850 0.000000 4 C 2.274210 2.302467 1.494079 0.000000 5 H 2.268288 1.090955 2.217572 3.378548 0.000000 6 H 3.379513 2.217578 1.089844 2.262136 2.764332 7 O 1.406969 2.353773 2.354494 1.412229 3.380758 8 O 3.401127 3.507851 2.514179 1.218828 4.569857 9 O 1.213213 2.501693 3.500619 3.404108 2.919449 6 7 8 9 6 H 0.000000 7 O 3.380119 0.000000 8 O 2.934293 2.235904 0.000000 9 O 4.560825 2.240222 4.440786 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 1.135181 -0.128811 0.000914 2 6 0 0.679885 1.297763 -0.000195 3 6 0 -0.668950 1.304215 -0.000176 4 6 0 -1.138981 -0.114003 0.000847 5 1 0 1.391137 2.124989 -0.000640 6 1 0 -1.373173 2.135978 -0.000700 7 8 0 -0.004064 -0.954450 -0.001032 8 8 0 -2.222159 -0.672811 0.000091 9 8 0 2.218627 -0.674733 0.000066 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3941180 2.4832709 1.7886263 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 177.0656403681 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=882757. SCF Done: E(RAM1) = -0.121740545410 A.U. after 12 cycles Convg = 0.6360D-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 -0.001649620 0.006382431 -0.000363835 2 6 0.000515199 0.000889818 0.000152070 3 6 0.000336352 0.001112219 0.000124686 4 6 -0.006460902 -0.003285321 -0.000346102 5 1 -0.000330317 0.000114557 -0.000017647 6 1 0.000441296 0.000612365 -0.000013531 7 8 -0.000973372 0.000753193 0.000252742 8 8 0.005366233 0.000684711 0.000105669 9 8 0.002755133 -0.007263973 0.000105948 ------------------------------------------------------------------- Cartesian Forces: Max 0.007263973 RMS 0.002656970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007763180 RMS 0.001641714 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -2.75D-04 DEPred=-4.16D-04 R= 6.61D-01 SS= 1.41D+00 RLast= 3.67D-02 DXNew= 1.4270D+00 1.1005D-01 Trust test= 6.61D-01 RLast= 3.67D-02 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00426 0.00649 0.00678 0.01547 0.01681 Eigenvalues --- 0.02206 0.11622 0.15992 0.16073 0.22047 Eigenvalues --- 0.24403 0.25403 0.28751 0.31166 0.33039 Eigenvalues --- 0.34716 0.34809 0.45480 0.66903 1.02566 Eigenvalues --- 1.20441 RFO step: Lambda=-9.48601382D-05 EMin= 4.25979606D-03 Quartic linear search produced a step of -0.25293. Iteration 1 RMS(Cart)= 0.00459061 RMS(Int)= 0.00004983 Iteration 2 RMS(Cart)= 0.00003851 RMS(Int)= 0.00003541 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82980 0.00095 -0.00069 0.00027 -0.00042 2.82938 R2 2.65879 0.00136 0.00274 0.00241 0.00516 2.66394 R3 2.29264 0.00776 0.00492 0.00148 0.00641 2.29905 R4 2.54896 -0.00012 0.00055 -0.00111 -0.00056 2.54840 R5 2.06161 -0.00031 0.00014 -0.00060 -0.00046 2.06114 R6 2.82340 0.00154 0.00003 0.00638 0.00641 2.82981 R7 2.05951 0.00061 -0.00032 0.00149 0.00117 2.06068 R8 2.66873 -0.00068 -0.00126 -0.00300 -0.00427 2.66446 R9 2.30325 -0.00507 -0.00502 0.00091 -0.00411 2.29914 A1 1.88899 -0.00007 -0.00070 0.00089 0.00017 1.88915 A2 2.34647 0.00038 0.00210 0.00394 0.00602 2.35250 A3 2.04772 -0.00031 -0.00141 -0.00480 -0.00622 2.04150 A4 1.88451 0.00002 0.00138 -0.00102 0.00036 1.88487 A5 2.12250 0.00016 -0.00117 0.00185 0.00068 2.12318 A6 2.27617 -0.00018 -0.00022 -0.00083 -0.00104 2.27513 A7 1.88604 -0.00015 -0.00162 0.00092 -0.00070 1.88534 A8 2.27813 -0.00038 0.00159 -0.00342 -0.00182 2.27631 A9 2.11901 0.00053 0.00003 0.00249 0.00253 2.12153 A10 1.88818 0.00033 0.00187 -0.00148 0.00036 1.88854 A11 2.36711 -0.00233 -0.00123 -0.01319 -0.01444 2.35267 A12 2.02789 0.00199 -0.00064 0.01470 0.01404 2.04193 A13 1.87705 -0.00014 -0.00094 0.00072 -0.00023 1.87682 D1 0.00196 -0.00008 -0.00071 -0.00696 -0.00769 -0.00573 D2 -3.13987 -0.00007 -0.00062 -0.00636 -0.00698 3.13633 D3 3.14014 0.00008 0.00052 0.00511 0.00566 -3.13738 D4 -0.00168 0.00009 0.00062 0.00571 0.00636 0.00468 D5 -0.00307 0.00012 0.00106 0.01112 0.01221 0.00914 D6 3.14126 -0.00001 0.00008 0.00140 0.00156 -3.14036 D7 -0.00007 0.00000 0.00008 0.00005 0.00014 0.00008 D8 3.14145 0.00001 0.00007 0.00062 0.00071 -3.14102 D9 -3.14140 0.00000 -0.00003 -0.00062 -0.00064 3.14114 D10 0.00012 0.00000 -0.00004 -0.00006 -0.00008 0.00005 D11 -0.00183 0.00007 0.00058 0.00685 0.00744 0.00560 D12 -3.14021 -0.00008 -0.00052 -0.00479 -0.00524 3.13774 D13 3.13982 0.00006 0.00059 0.00635 0.00693 -3.13643 D14 0.00144 -0.00008 -0.00051 -0.00529 -0.00574 -0.00430 D15 0.00303 -0.00011 -0.00102 -0.01110 -0.01213 -0.00910 D16 -3.14107 -0.00001 -0.00016 -0.00209 -0.00209 3.14003 Item Value Threshold Converged? Maximum Force 0.007763 0.000450 NO RMS Force 0.001642 0.000300 NO Maximum Displacement 0.015650 0.001800 NO RMS Displacement 0.004585 0.001200 NO Predicted change in Energy=-8.300522D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765401 -0.194464 -0.002424 2 6 0 1.337858 1.189021 0.000034 3 6 0 0.312013 2.064370 -0.000462 4 6 0 -0.964737 1.281857 -0.003153 5 1 0 2.414625 1.362853 0.001389 6 1 0 0.312984 3.154833 0.000334 7 8 0 -0.640431 -0.090297 0.003296 8 8 0 -2.146786 1.569951 -0.001192 9 8 0 1.235531 -1.316557 0.000597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497244 0.000000 3 C 2.303887 1.348553 0.000000 4 C 2.274401 2.304467 1.497472 0.000000 5 H 2.268301 1.090710 2.216554 3.380336 0.000000 6 H 3.379716 2.216932 1.090464 2.267294 2.761900 7 O 1.409698 2.355906 2.355792 1.409972 3.383049 8 O 3.404995 3.505403 2.508015 1.216652 4.566111 9 O 1.216604 2.507667 3.504791 3.404842 2.927372 6 7 8 9 6 H 0.000000 7 O 3.382289 0.000000 8 O 2.926145 2.241774 0.000000 9 O 4.565570 2.241195 4.446572 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 1.137116 -0.123202 -0.002660 2 6 0 0.674597 1.300808 0.000545 3 6 0 -0.673956 1.300842 0.000571 4 6 0 -1.137285 -0.123145 -0.002507 5 1 0 1.380881 2.131958 0.001957 6 1 0 -1.381019 2.131006 0.001973 7 8 0 0.000065 -0.956467 0.003169 8 8 0 -2.223487 -0.671236 -0.000344 9 8 0 2.223085 -0.671646 -0.000278 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3966641 2.4783329 1.7862655 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 177.0079362542 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=882757. SCF Done: E(RAM1) = -0.121814931673 A.U. after 12 cycles Convg = 0.3624D-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 -0.000662385 -0.000171030 0.001073426 2 6 0.000286301 -0.000074160 -0.000420475 3 6 -0.000424196 0.000229335 -0.000399622 4 6 0.000084257 -0.000823203 0.001021846 5 1 -0.000122019 -0.000016916 0.000044459 6 1 0.000128321 0.000056645 0.000047568 7 8 0.000117926 0.000473318 -0.000754483 8 8 0.000528081 0.000011103 -0.000296911 9 8 0.000063713 0.000314908 -0.000315808 ------------------------------------------------------------------- Cartesian Forces: Max 0.001073426 RMS 0.000448126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000596242 RMS 0.000229477 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 Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -7.44D-05 DEPred=-8.30D-05 R= 8.96D-01 SS= 1.41D+00 RLast= 3.59D-02 DXNew= 1.4270D+00 1.0762D-01 Trust test= 8.96D-01 RLast= 3.59D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00478 0.00648 0.00878 0.01546 0.01678 Eigenvalues --- 0.02204 0.11922 0.15331 0.16016 0.20961 Eigenvalues --- 0.23807 0.25622 0.28569 0.31259 0.32626 Eigenvalues --- 0.34640 0.34759 0.46384 0.66952 1.12139 Eigenvalues --- 1.18103 RFO step: Lambda=-8.03182406D-05 EMin= 4.78139193D-03 Quartic linear search produced a step of -0.09292. Iteration 1 RMS(Cart)= 0.00885434 RMS(Int)= 0.00026224 Iteration 2 RMS(Cart)= 0.00018858 RMS(Int)= 0.00016610 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82938 0.00000 0.00004 0.00155 0.00160 2.83098 R2 2.66394 -0.00042 -0.00048 0.00111 0.00060 2.66454 R3 2.29905 -0.00027 -0.00060 0.00365 0.00305 2.30210 R4 2.54840 -0.00001 0.00005 -0.00057 -0.00049 2.54791 R5 2.06114 -0.00012 0.00004 -0.00090 -0.00086 2.06028 R6 2.82981 -0.00013 -0.00060 0.00459 0.00400 2.83381 R7 2.06068 0.00006 -0.00011 0.00159 0.00149 2.06216 R8 2.66446 -0.00060 0.00040 -0.00201 -0.00163 2.66283 R9 2.29914 -0.00051 0.00038 -0.00239 -0.00200 2.29714 A1 1.88915 0.00013 -0.00002 0.00120 0.00072 1.88987 A2 2.35250 -0.00027 -0.00056 0.00122 0.00039 2.35289 A3 2.04150 0.00014 0.00058 -0.00204 -0.00172 2.03977 A4 1.88487 -0.00011 -0.00003 -0.00097 -0.00109 1.88379 A5 2.12318 0.00006 -0.00006 0.00171 0.00169 2.12487 A6 2.27513 0.00005 0.00010 -0.00074 -0.00061 2.27452 A7 1.88534 -0.00024 0.00007 0.00023 0.00021 1.88555 A8 2.27631 -0.00001 0.00017 -0.00351 -0.00330 2.27301 A9 2.12153 0.00025 -0.00023 0.00328 0.00309 2.12462 A10 1.88854 0.00032 -0.00003 -0.00001 -0.00049 1.88805 A11 2.35267 -0.00031 0.00134 -0.01106 -0.00995 2.34272 A12 2.04193 0.00000 -0.00130 0.01142 0.00986 2.05179 A13 1.87682 -0.00010 0.00002 0.00005 -0.00018 1.87664 D1 -0.00573 0.00022 0.00071 0.02911 0.02987 0.02413 D2 3.13633 0.00020 0.00065 0.02669 0.02735 -3.11950 D3 -3.13738 -0.00024 -0.00053 -0.02098 -0.02153 3.12427 D4 0.00468 -0.00026 -0.00059 -0.02340 -0.02404 -0.01936 D5 0.00914 -0.00034 -0.00113 -0.04651 -0.04774 -0.03859 D6 -3.14036 0.00002 -0.00014 -0.00661 -0.00686 3.13596 D7 0.00008 -0.00001 -0.00001 -0.00029 -0.00033 -0.00025 D8 -3.14102 -0.00002 -0.00007 -0.00275 -0.00289 3.13928 D9 3.14114 0.00002 0.00006 0.00241 0.00248 -3.13957 D10 0.00005 0.00000 0.00001 -0.00005 -0.00008 -0.00003 D11 0.00560 -0.00021 -0.00069 -0.02860 -0.02931 -0.02371 D12 3.13774 0.00023 0.00049 0.02016 0.02045 -3.12500 D13 -3.13643 -0.00019 -0.00064 -0.02640 -0.02702 3.11974 D14 -0.00430 0.00025 0.00053 0.02236 0.02274 0.01844 D15 -0.00910 0.00034 0.00113 0.04633 0.04749 0.03839 D16 3.14003 -0.00001 0.00019 0.00763 0.00739 -3.13577 Item Value Threshold Converged? Maximum Force 0.000596 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.036287 0.001800 NO RMS Displacement 0.008836 0.001200 NO Predicted change in Energy=-4.122784D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765764 -0.194777 0.010981 2 6 0 1.337872 1.189733 0.000858 3 6 0 0.310859 2.063316 0.000384 4 6 0 -0.966622 1.277998 0.009822 5 1 0 2.413808 1.365815 -0.002807 6 1 0 0.313725 3.154555 -0.003758 7 8 0 -0.640285 -0.092559 -0.015906 8 8 0 -2.145110 1.575831 -0.001398 9 8 0 1.236446 -1.318344 0.000245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498092 0.000000 3 C 2.303484 1.348296 0.000000 4 C 2.273814 2.306200 1.499590 0.000000 5 H 2.269732 1.090255 2.215606 3.381593 0.000000 6 H 3.379731 2.215721 1.091250 2.271769 2.758612 7 O 1.410016 2.357469 2.356425 1.409108 3.384451 8 O 3.407109 3.504316 2.503882 1.215592 4.563752 9 O 1.218220 2.510128 3.506043 3.405083 2.931024 6 7 8 9 6 H 0.000000 7 O 3.384381 0.000000 8 O 2.922027 2.246827 0.000000 9 O 4.567084 2.241635 4.450974 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 1.137573 -0.121357 0.011055 2 6 0 0.671926 1.302466 -0.002382 3 6 0 -0.676363 1.298323 -0.002327 4 6 0 -1.136228 -0.128955 0.010792 5 1 0 1.374835 2.135857 -0.008364 6 1 0 -1.383769 2.129208 -0.008235 7 8 0 0.002895 -0.958051 -0.013341 8 8 0 -2.225217 -0.669027 0.001318 9 8 0 2.225757 -0.668914 0.001244 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4013219 2.4748205 1.7848740 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 176.9742109442 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=882757. SCF Done: E(RAM1) = -0.121666026082 A.U. after 12 cycles Convg = 0.5766D-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 0.001040514 -0.002809265 -0.004502296 2 6 -0.000531303 -0.001080645 0.001761584 3 6 -0.000720516 0.000152921 0.001707037 4 6 0.003713715 0.000994973 -0.004356346 5 1 0.000164164 -0.000173581 -0.000191600 6 1 -0.000265891 -0.000550076 -0.000192907 7 8 -0.000326434 0.000571908 0.003184427 8 8 -0.001770498 -0.000786660 0.001252731 9 8 -0.001303753 0.003680426 0.001337369 ------------------------------------------------------------------- Cartesian Forces: Max 0.004502296 RMS 0.001966852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003909981 RMS 0.000997186 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= 1.49D-04 DEPred=-4.12D-05 R=-3.61D+00 Trust test=-3.61D+00 RLast= 1.01D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00515 0.00651 0.01545 0.01674 0.02201 Eigenvalues --- 0.04233 0.10572 0.12537 0.16015 0.17660 Eigenvalues --- 0.23671 0.25326 0.28473 0.31352 0.32370 Eigenvalues --- 0.34620 0.34787 0.44926 0.65331 1.11118 Eigenvalues --- 1.22052 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-8.87975190D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.17703 0.82297 Iteration 1 RMS(Cart)= 0.00726525 RMS(Int)= 0.00013431 Iteration 2 RMS(Cart)= 0.00012584 RMS(Int)= 0.00002728 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002728 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83098 -0.00096 -0.00132 0.00007 -0.00125 2.82973 R2 2.66454 -0.00067 -0.00050 -0.00125 -0.00174 2.66280 R3 2.30210 -0.00391 -0.00251 -0.00067 -0.00318 2.29892 R4 2.54791 0.00026 0.00040 0.00032 0.00072 2.54863 R5 2.06028 0.00013 0.00071 -0.00026 0.00045 2.06074 R6 2.83381 -0.00125 -0.00329 -0.00080 -0.00409 2.82972 R7 2.06216 -0.00055 -0.00122 -0.00009 -0.00131 2.06085 R8 2.66283 -0.00081 0.00134 -0.00082 0.00053 2.66336 R9 2.29714 0.00151 0.00165 0.00012 0.00177 2.29891 A1 1.88987 0.00003 -0.00059 0.00029 -0.00021 1.88966 A2 2.35289 -0.00021 -0.00032 -0.00139 -0.00166 2.35123 A3 2.03977 0.00024 0.00142 0.00105 0.00252 2.04229 A4 1.88379 0.00005 0.00089 0.00007 0.00098 1.88476 A5 2.12487 -0.00023 -0.00139 -0.00026 -0.00165 2.12322 A6 2.27452 0.00018 0.00050 0.00019 0.00068 2.27520 A7 1.88555 -0.00039 -0.00017 -0.00106 -0.00122 1.88433 A8 2.27301 0.00047 0.00271 0.00015 0.00285 2.27586 A9 2.12462 -0.00008 -0.00254 0.00092 -0.00163 2.12299 A10 1.88805 0.00046 0.00041 0.00123 0.00171 1.88976 A11 2.34272 0.00120 0.00819 0.00040 0.00863 2.35135 A12 2.05179 -0.00160 -0.00811 -0.00164 -0.00972 2.04207 A13 1.87664 -0.00008 0.00015 -0.00057 -0.00038 1.87626 D1 0.02413 -0.00092 -0.02458 0.00074 -0.02385 0.00028 D2 -3.11950 -0.00083 -0.02251 0.00061 -0.02190 -3.14141 D3 3.12427 0.00100 0.01772 -0.00082 0.01687 3.14114 D4 -0.01936 0.00109 0.01979 -0.00096 0.01882 -0.00055 D5 -0.03859 0.00147 0.03929 -0.00095 0.03834 -0.00025 D6 3.13596 -0.00005 0.00564 0.00036 0.00596 -3.14126 D7 -0.00025 0.00001 0.00027 -0.00021 0.00006 -0.00019 D8 3.13928 0.00010 0.00238 -0.00018 0.00220 3.14148 D9 -3.13957 -0.00008 -0.00204 -0.00006 -0.00211 3.14151 D10 -0.00003 0.00000 0.00007 -0.00003 0.00003 0.00000 D11 -0.02371 0.00089 0.02412 -0.00039 0.02374 0.00004 D12 -3.12500 -0.00096 -0.01683 -0.00012 -0.01694 3.14125 D13 3.11974 0.00081 0.02223 -0.00041 0.02182 3.14156 D14 0.01844 -0.00104 -0.01871 -0.00015 -0.01886 -0.00042 D15 0.03839 -0.00145 -0.03908 0.00085 -0.03825 0.00014 D16 -3.13577 0.00012 -0.00608 0.00068 -0.00538 -3.14114 Item Value Threshold Converged? Maximum Force 0.003910 0.000450 NO RMS Force 0.000997 0.000300 NO Maximum Displacement 0.029147 0.001800 NO RMS Displacement 0.007288 0.001200 NO Predicted change in Energy=-1.583366D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764629 -0.194418 0.000377 2 6 0 1.337564 1.189068 0.000220 3 6 0 0.311789 2.064689 -0.000328 4 6 0 -0.964278 1.281149 -0.000819 5 1 0 2.414165 1.362588 0.000615 6 1 0 0.313451 3.155245 -0.000506 7 8 0 -0.640633 -0.090577 -0.000482 8 8 0 -2.146062 1.569818 -0.001076 9 8 0 1.235832 -1.315994 0.000419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497428 0.000000 3 C 2.304046 1.348676 0.000000 4 C 2.272976 2.303684 1.497425 0.000000 5 H 2.268311 1.090494 2.216513 3.379425 0.000000 6 H 3.379912 2.216903 1.090557 2.268221 2.761634 7 O 1.409094 2.356005 2.356327 1.409389 3.382821 8 O 3.403623 3.504372 2.507176 1.216529 4.564933 9 O 1.216538 2.507127 3.504693 3.403768 2.926306 6 7 8 9 6 H 0.000000 7 O 3.383139 0.000000 8 O 2.926223 2.241256 0.000000 9 O 4.565387 2.241153 4.445798 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 1.136486 -0.123538 0.000221 2 6 0 0.674145 1.300727 0.000011 3 6 0 -0.674530 1.300839 -0.000036 4 6 0 -1.136490 -0.123547 -0.000132 5 1 0 1.380398 2.131621 0.000014 6 1 0 -1.381236 2.131430 -0.000083 7 8 0 0.000185 -0.956823 -0.000086 8 8 0 -2.222793 -0.671169 0.000100 9 8 0 2.223005 -0.670749 -0.000054 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3974912 2.4794638 1.7869132 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 177.0227526433 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=882757. SCF Done: E(RAM1) = -0.121824041655 A.U. after 12 cycles Convg = 0.5449D-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 0.000025006 -0.000101108 -0.000081760 2 6 0.000095831 0.000010980 0.000038262 3 6 -0.000102201 -0.000033530 -0.000022440 4 6 -0.000158426 -0.000116020 0.000042295 5 1 0.000016338 -0.000008580 0.000000147 6 1 0.000028292 -0.000044645 -0.000002030 7 8 -0.000043303 0.000170289 0.000014867 8 8 0.000063238 0.000069693 -0.000016536 9 8 0.000075225 0.000052922 0.000027195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170289 RMS 0.000070260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000129218 RMS 0.000050525 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= -1.58D-04 DEPred=-1.58D-04 R= 9.98D-01 SS= 1.41D+00 RLast= 8.13D-02 DXNew= 7.1352D-01 2.4393D-01 Trust test= 9.98D-01 RLast= 8.13D-02 DXMaxT set to 4.24D-01 ITU= 1 -1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00514 0.00652 0.01547 0.01677 0.02203 Eigenvalues --- 0.04365 0.11703 0.14617 0.15985 0.19709 Eigenvalues --- 0.23642 0.25826 0.28908 0.31403 0.32398 Eigenvalues --- 0.34662 0.34784 0.45882 0.65080 1.19453 Eigenvalues --- 1.21313 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-2.12576339D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84013 0.02819 0.13168 Iteration 1 RMS(Cart)= 0.00043857 RMS(Int)= 0.00000357 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000355 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82973 -0.00003 -0.00001 -0.00001 -0.00002 2.82970 R2 2.66280 0.00013 0.00020 0.00010 0.00030 2.66310 R3 2.29892 -0.00002 0.00011 -0.00016 -0.00005 2.29887 R4 2.54863 0.00004 -0.00005 0.00010 0.00005 2.54868 R5 2.06074 0.00001 0.00004 -0.00004 0.00000 2.06074 R6 2.82972 0.00000 0.00013 -0.00012 0.00001 2.82973 R7 2.06085 -0.00004 0.00001 -0.00009 -0.00008 2.06078 R8 2.66336 -0.00006 0.00013 -0.00038 -0.00025 2.66311 R9 2.29891 -0.00004 -0.00002 -0.00003 -0.00005 2.29886 A1 1.88966 -0.00003 -0.00006 -0.00001 -0.00006 1.88960 A2 2.35123 -0.00009 0.00021 -0.00062 -0.00040 2.35083 A3 2.04229 0.00012 -0.00018 0.00063 0.00046 2.04275 A4 1.88476 -0.00004 -0.00001 -0.00020 -0.00021 1.88455 A5 2.12322 0.00001 0.00004 0.00003 0.00007 2.12329 A6 2.27520 0.00003 -0.00003 0.00017 0.00014 2.27534 A7 1.88433 0.00009 0.00017 0.00015 0.00032 1.88465 A8 2.27586 -0.00007 -0.00002 -0.00040 -0.00042 2.27544 A9 2.12299 -0.00001 -0.00015 0.00026 0.00011 2.12310 A10 1.88976 -0.00007 -0.00021 -0.00003 -0.00023 1.88953 A11 2.35135 -0.00006 -0.00007 -0.00035 -0.00041 2.35094 A12 2.04207 0.00013 0.00026 0.00038 0.00064 2.04272 A13 1.87626 0.00006 0.00008 0.00009 0.00018 1.87644 D1 0.00028 -0.00002 -0.00012 -0.00088 -0.00100 -0.00072 D2 -3.14141 -0.00001 -0.00010 -0.00041 -0.00051 3.14127 D3 3.14114 0.00001 0.00014 0.00142 0.00156 -3.14048 D4 -0.00055 0.00002 0.00016 0.00189 0.00205 0.00151 D5 -0.00025 0.00001 0.00016 0.00038 0.00054 0.00029 D6 -3.14126 -0.00001 -0.00005 -0.00146 -0.00150 3.14042 D7 -0.00019 0.00002 0.00003 0.00098 0.00101 0.00082 D8 3.14148 0.00001 0.00003 0.00048 0.00051 -3.14119 D9 3.14151 0.00001 0.00001 0.00045 0.00046 -3.14121 D10 0.00000 0.00000 0.00001 -0.00004 -0.00004 -0.00004 D11 0.00004 -0.00001 0.00006 -0.00077 -0.00071 -0.00067 D12 3.14125 0.00000 0.00002 0.00147 0.00149 -3.14045 D13 3.14156 0.00000 0.00007 -0.00033 -0.00026 3.14130 D14 -0.00042 0.00001 0.00002 0.00191 0.00193 0.00151 D15 0.00014 0.00000 -0.00014 0.00020 0.00006 0.00020 D16 -3.14114 -0.00001 -0.00011 -0.00158 -0.00169 3.14035 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.001415 0.001800 YES RMS Displacement 0.000439 0.001200 YES Predicted change in Energy=-3.063481D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4974 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4091 -DE/DX = 0.0001 ! ! R3 R(1,9) 1.2165 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3487 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0905 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4974 -DE/DX = 0.0 ! ! R7 R(3,6) 1.0906 -DE/DX = 0.0 ! ! R8 R(4,7) 1.4094 -DE/DX = -0.0001 ! ! R9 R(4,8) 1.2165 -DE/DX = 0.0 ! ! A1 A(2,1,7) 108.2695 -DE/DX = 0.0 ! ! A2 A(2,1,9) 134.7158 -DE/DX = -0.0001 ! ! A3 A(7,1,9) 117.0147 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 107.989 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.6514 -DE/DX = 0.0 ! ! A6 A(3,2,5) 130.3595 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.9643 -DE/DX = 0.0001 ! ! A8 A(2,3,6) 130.3974 -DE/DX = -0.0001 ! ! A9 A(4,3,6) 121.6383 -DE/DX = 0.0 ! ! A10 A(3,4,7) 108.2754 -DE/DX = -0.0001 ! ! A11 A(3,4,8) 134.7224 -DE/DX = -0.0001 ! ! A12 A(7,4,8) 117.0022 -DE/DX = 0.0001 ! ! A13 A(1,7,4) 107.5018 -DE/DX = 0.0001 ! ! D1 D(7,1,2,3) 0.0163 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) 180.0107 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -180.0257 -DE/DX = 0.0 ! ! D4 D(9,1,2,5) -0.0313 -DE/DX = 0.0 ! ! D5 D(2,1,7,4) -0.0146 -DE/DX = 0.0 ! ! D6 D(9,1,7,4) 180.0189 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -0.011 -DE/DX = 0.0 ! ! D8 D(1,2,3,6) -180.0063 -DE/DX = 0.0 ! ! D9 D(5,2,3,4) -180.0047 -DE/DX = 0.0 ! ! D10 D(5,2,3,6) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,7) 0.0022 -DE/DX = 0.0 ! ! D12 D(2,3,4,8) -180.0199 -DE/DX = 0.0 ! ! D13 D(6,3,4,7) 179.998 -DE/DX = 0.0 ! ! D14 D(6,3,4,8) -0.0241 -DE/DX = 0.0 ! ! D15 D(3,4,7,1) 0.008 -DE/DX = 0.0 ! ! D16 D(8,4,7,1) 180.0257 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764629 -0.194418 0.000377 2 6 0 1.337564 1.189068 0.000220 3 6 0 0.311789 2.064689 -0.000328 4 6 0 -0.964278 1.281149 -0.000819 5 1 0 2.414165 1.362588 0.000615 6 1 0 0.313451 3.155245 -0.000506 7 8 0 -0.640633 -0.090577 -0.000482 8 8 0 -2.146062 1.569818 -0.001076 9 8 0 1.235832 -1.315994 0.000419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497428 0.000000 3 C 2.304046 1.348676 0.000000 4 C 2.272976 2.303684 1.497425 0.000000 5 H 2.268311 1.090494 2.216513 3.379425 0.000000 6 H 3.379912 2.216903 1.090557 2.268221 2.761634 7 O 1.409094 2.356005 2.356327 1.409389 3.382821 8 O 3.403623 3.504372 2.507176 1.216529 4.564933 9 O 1.216538 2.507127 3.504693 3.403768 2.926306 6 7 8 9 6 H 0.000000 7 O 3.383139 0.000000 8 O 2.926223 2.241256 0.000000 9 O 4.565387 2.241153 4.445798 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 1.136486 -0.123538 0.000221 2 6 0 0.674145 1.300727 0.000011 3 6 0 -0.674530 1.300839 -0.000036 4 6 0 -1.136490 -0.123547 -0.000132 5 1 0 1.380398 2.131621 0.000014 6 1 0 -1.381236 2.131430 -0.000083 7 8 0 0.000185 -0.956823 -0.000086 8 8 0 -2.222793 -0.671169 0.000100 9 8 0 2.223005 -0.670749 -0.000054 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3974912 2.4794638 1.7869132 ********************************************************************** 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 -- -1.56145 -1.46440 -1.39461 -1.28151 -0.99105 Alpha occ. eigenvalues -- -0.85097 -0.84155 -0.69441 -0.65603 -0.65399 Alpha occ. eigenvalues -- -0.61330 -0.57424 -0.56928 -0.56430 -0.47705 Alpha occ. eigenvalues -- -0.45214 -0.44337 -0.44187 Alpha virt. eigenvalues -- -0.05951 0.03455 0.03505 0.04418 0.06283 Alpha virt. eigenvalues -- 0.08132 0.11907 0.12555 0.13330 0.17664 Alpha virt. eigenvalues -- 0.20775 0.21029 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.687736 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153026 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153014 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.687803 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.809204 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.809127 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 6.252241 0.000000 0.000000 8 O 0.000000 6.223884 0.000000 9 O 0.000000 0.000000 6.223964 Mulliken atomic charges: 1 1 C 0.312264 2 C -0.153026 3 C -0.153014 4 C 0.312197 5 H 0.190796 6 H 0.190873 7 O -0.252241 8 O -0.223884 9 O -0.223964 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.312264 2 C 0.037770 3 C 0.037858 4 C 0.312197 7 O -0.252241 8 O -0.223884 9 O -0.223964 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0022 Y= 4.5802 Z= 0.0002 Tot= 4.5802 N-N= 1.770227526433D+02 E-N=-3.014800458921D+02 KE=-2.375811155918D+01 1|1|UNPC-CHWS-132|FOpt|RAM1|ZDO|C4H2O3|MH2710|14-Mar-2013|0||# opt am1 geom=connectivity||maleic-anhydride-opti||0,1|C,0.7646290065,-0.19441 82903,0.0003770723|C,1.3375644093,1.1890683903,0.0002196723|C,0.311789 0587,2.0646886796,-0.000327799|C,-0.9642782425,1.2811490059,-0.0008185 319|H,2.4141649802,1.3625877959,0.0006147031|H,0.3134506317,3.15524450 19,-0.0005060684|O,-0.6406328817,-0.0905770199,-0.0004821115|O,-2.1460 62048,1.569817562,-0.001076036|O,1.2358323458,-1.3159937955,0.00041919 92||Version=EM64W-G09RevC.01|State=1-A|HF=-0.121824|RMSD=5.449e-009|RM SF=7.026e-005|Dipole=1.1691723,1.3712141,0.0003688|PG=C01 [X(C4H2O3)]| |@ HICKORY, DICKORY, DOCK TWO MICE RAN UP THE CLOCK THE CLOCK STRUCK ONE... THE OTHER ESCAPED WITH MINOR INJURIES. Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 15:31:46 2013.