Entering Link 1 = C:\G09W\l1.exe PID= 2948. 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. 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 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 29-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\adt10\Desktop\Maleic anhydride\maleic anhydride.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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.6321 -0.7056 -0.1175 C -0.6708 -0.6543 0.1819 C -1.0102 0.6591 0.2067 O 0.043 1.5116 -0.072 C 1.0454 0.5782 -0.2656 H 1.2229 -1.625 -0.2166 H -1.3125 -1.5252 0.366 O 2.1871 0.8904 -0.5424 O -2.1315 1.0604 0.4499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3378 estimate D2E/DX2 ! ! R2 R(1,5) 1.3568 estimate D2E/DX2 ! ! R3 R(1,6) 1.0973 estimate D2E/DX2 ! ! R4 R(2,3) 1.3568 estimate D2E/DX2 ! ! R5 R(2,7) 1.0973 estimate D2E/DX2 ! ! R6 R(3,4) 1.3834 estimate D2E/DX2 ! ! R7 R(3,9) 1.2155 estimate D2E/DX2 ! ! R8 R(4,5) 1.3833 estimate D2E/DX2 ! ! R9 R(5,8) 1.2156 estimate D2E/DX2 ! ! A1 A(2,1,5) 106.5472 estimate D2E/DX2 ! ! A2 A(2,1,6) 125.2165 estimate D2E/DX2 ! ! A3 A(5,1,6) 128.2363 estimate D2E/DX2 ! ! A4 A(1,2,3) 106.5487 estimate D2E/DX2 ! ! A5 A(1,2,7) 125.2133 estimate D2E/DX2 ! ! A6 A(3,2,7) 128.2381 estimate D2E/DX2 ! ! A7 A(2,3,4) 113.7298 estimate D2E/DX2 ! ! A8 A(2,3,9) 123.6426 estimate D2E/DX2 ! ! A9 A(4,3,9) 122.6276 estimate D2E/DX2 ! ! A10 A(3,4,5) 99.4431 estimate D2E/DX2 ! ! A11 A(1,5,4) 113.7312 estimate D2E/DX2 ! ! A12 A(1,5,8) 123.6408 estimate D2E/DX2 ! ! A13 A(4,5,8) 122.628 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0029 estimate D2E/DX2 ! ! D2 D(5,1,2,7) -179.9988 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -179.9998 estimate D2E/DX2 ! ! D4 D(6,1,2,7) -0.0015 estimate D2E/DX2 ! ! D5 D(2,1,5,4) -0.0096 estimate D2E/DX2 ! ! D6 D(2,1,5,8) 179.9916 estimate D2E/DX2 ! ! D7 D(6,1,5,4) 179.9932 estimate D2E/DX2 ! ! D8 D(6,1,5,8) -0.0055 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0045 estimate D2E/DX2 ! ! D10 D(1,2,3,9) -179.9921 estimate D2E/DX2 ! ! D11 D(7,2,3,4) -179.9937 estimate D2E/DX2 ! ! D12 D(7,2,3,9) 0.0097 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0095 estimate D2E/DX2 ! ! D14 D(9,3,4,5) 179.9871 estimate D2E/DX2 ! ! D15 D(3,4,5,1) 0.0114 estimate D2E/DX2 ! ! D16 D(3,4,5,8) -179.9898 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 0.632100 -0.705600 -0.117500 2 6 0 -0.670800 -0.654300 0.181900 3 6 0 -1.010200 0.659100 0.206700 4 8 0 0.043000 1.511600 -0.072000 5 6 0 1.045400 0.578200 -0.265600 6 1 0 1.222900 -1.625000 -0.216600 7 1 0 -1.312500 -1.525200 0.366000 8 8 0 2.187100 0.890400 -0.542400 9 8 0 -2.131500 1.060400 0.449900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337842 0.000000 3 C 2.159783 1.356771 0.000000 4 O 2.294577 2.294580 1.383351 0.000000 5 C 1.356795 2.159781 2.110712 1.383301 0.000000 6 H 1.097343 2.164985 3.222271 3.354301 2.210882 7 H 2.164945 1.097332 2.210866 3.354307 3.222251 8 O 2.268431 3.328408 3.292017 2.281300 1.215552 9 O 3.328391 2.268406 1.215525 2.281318 3.291983 6 7 8 9 6 H 0.000000 7 H 2.603389 0.000000 8 O 2.713497 4.348277 0.000000 9 O 4.348286 2.713508 4.434396 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 0.668908 1.157995 0.000041 2 6 0 -0.668934 1.157979 0.000013 3 6 0 -1.055366 -0.142596 0.000032 4 8 0 0.000019 -1.036924 0.000172 5 6 0 1.055345 -0.142604 0.000009 6 1 0 1.301699 2.054509 0.000038 7 1 0 -1.301690 2.054505 0.000008 8 8 0 2.217205 -0.499882 -0.000125 9 8 0 -2.217190 -0.499901 -0.000124 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6339297 2.5505411 1.9117980 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 180.2820224173 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) = -0.576720643584E-01 A.U. after 14 cycles Convg = 0.9235D-08 -V/T = 0.9976 ********************************************************************** 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 -- -1.64067 -1.48080 -1.40979 -1.32067 -1.01339 Alpha occ. eigenvalues -- -0.86676 -0.85751 -0.70879 -0.68539 -0.64452 Alpha occ. eigenvalues -- -0.62773 -0.57661 -0.57143 -0.57069 -0.49048 Alpha occ. eigenvalues -- -0.45327 -0.45131 -0.43908 Alpha virt. eigenvalues -- -0.07575 0.03294 0.03979 0.05111 0.07099 Alpha virt. eigenvalues -- 0.09453 0.11586 0.12467 0.13211 0.17229 Alpha virt. eigenvalues -- 0.20097 0.20268 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.173758 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.173790 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.692415 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.190678 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.692436 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.804696 7 H 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 O 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.804699 0.000000 0.000000 8 O 0.000000 6.233777 0.000000 9 O 0.000000 0.000000 6.233751 Mulliken atomic charges: 1 1 C -0.173758 2 C -0.173790 3 C 0.307585 4 O -0.190678 5 C 0.307564 6 H 0.195304 7 H 0.195301 8 O -0.233777 9 O -0.233751 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021546 2 C 0.021511 3 C 0.307585 4 O -0.190678 5 C 0.307564 8 O -0.233777 9 O -0.233751 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 3.9290 Z= 0.0002 Tot= 3.9290 N-N= 1.802820224173D+02 E-N=-3.070729567881D+02 KE=-2.398863920294D+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 -0.024821504 -0.164224809 0.012460697 2 6 0.015448156 -0.165840266 0.003201701 3 6 -0.107411298 0.106892081 0.020484948 4 8 0.000965727 0.034792758 -0.001642510 5 6 0.113305942 0.098174474 -0.030237484 6 1 0.005993654 0.003388253 -0.001525770 7 1 -0.005795883 0.003846933 0.001184654 8 8 0.028645341 0.040393482 -0.008276665 9 8 -0.026330135 0.042577094 0.004350429 ------------------------------------------------------------------- Cartesian Forces: Max 0.165840266 RMS 0.063428571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.178920258 RMS 0.048383394 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 --- 0.02187 0.02398 0.02433 0.02706 0.02742 Eigenvalues --- 0.02810 0.16000 0.16000 0.22837 0.24691 Eigenvalues --- 0.25000 0.25000 0.33978 0.33979 0.43985 Eigenvalues --- 0.45322 0.50768 0.53167 0.55857 0.97382 Eigenvalues --- 0.97394 RFO step: Lambda=-1.41459259D-01 EMin= 2.18686345D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.616 Iteration 1 RMS(Cart)= 0.06601227 RMS(Int)= 0.00145792 Iteration 2 RMS(Cart)= 0.00141852 RMS(Int)= 0.00015243 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00015242 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52815 0.06943 0.00000 0.06256 0.06230 2.59045 R2 2.56397 0.17889 0.00000 0.16353 0.16346 2.72743 R3 2.07368 0.00053 0.00000 0.00067 0.00067 2.07435 R4 2.56393 0.17892 0.00000 0.16355 0.16347 2.72740 R5 2.07366 0.00053 0.00000 0.00068 0.00068 2.07434 R6 2.61415 0.05511 0.00000 0.05152 0.05172 2.66588 R7 2.29701 0.03922 0.00000 0.02165 0.02165 2.31866 R8 2.61406 0.05514 0.00000 0.05154 0.05175 2.66581 R9 2.29706 0.03916 0.00000 0.02163 0.02163 2.31869 A1 1.85960 0.00124 0.00000 0.00997 0.00961 1.86921 A2 2.18544 0.00667 0.00000 0.00991 0.01009 2.19553 A3 2.23815 -0.00791 0.00000 -0.01988 -0.01970 2.21845 A4 1.85962 0.00124 0.00000 0.00997 0.00961 1.86923 A5 2.18538 0.00668 0.00000 0.00992 0.01010 2.19548 A6 2.23818 -0.00792 0.00000 -0.01989 -0.01971 2.21847 A7 1.98496 -0.02885 0.00000 -0.04728 -0.04719 1.93777 A8 2.15797 0.05051 0.00000 0.08040 0.08036 2.23833 A9 2.14026 -0.02166 0.00000 -0.03313 -0.03317 2.10709 A10 1.73561 0.05522 0.00000 0.07461 0.07517 1.81078 A11 1.98498 -0.02885 0.00000 -0.04728 -0.04719 1.93779 A12 2.15794 0.05051 0.00000 0.08040 0.08036 2.23830 A13 2.14026 -0.02165 0.00000 -0.03312 -0.03316 2.10710 D1 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D2 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D5 -0.00017 0.00001 0.00000 0.00002 0.00002 -0.00014 D6 3.14145 0.00000 0.00000 0.00001 0.00001 3.14145 D7 3.14147 0.00000 0.00000 0.00001 0.00001 3.14149 D8 -0.00010 0.00000 0.00000 -0.00001 -0.00001 -0.00011 D9 0.00008 0.00000 0.00000 0.00000 0.00000 0.00007 D10 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14146 D11 -3.14148 0.00000 0.00000 -0.00001 -0.00001 -3.14149 D12 0.00017 0.00000 0.00000 -0.00001 -0.00001 0.00016 D13 -0.00017 0.00000 0.00000 0.00001 0.00001 -0.00016 D14 3.14137 0.00000 0.00000 0.00001 0.00001 3.14138 D15 0.00020 0.00000 0.00000 -0.00002 -0.00002 0.00018 D16 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 Item Value Threshold Converged? Maximum Force 0.178920 0.000450 NO RMS Force 0.048383 0.000300 NO Maximum Displacement 0.196464 0.001800 NO RMS Displacement 0.065726 0.001200 NO Predicted change in Energy=-6.666307D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646408 -0.767710 -0.118268 2 6 0 -0.688599 -0.715150 0.188506 3 6 0 -1.062680 0.678493 0.218056 4 8 0 0.042827 1.505557 -0.071695 5 6 0 1.098869 0.593417 -0.278594 6 1 0 1.246365 -1.681330 -0.219729 7 1 0 -1.339116 -1.579565 0.374374 8 8 0 2.225960 0.991523 -0.555535 9 8 0 -2.164534 1.164364 0.453285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370809 0.000000 3 C 2.263978 1.443277 0.000000 4 O 2.352492 2.352494 1.410722 0.000000 5 C 1.443292 2.263972 2.219503 1.410684 0.000000 6 H 1.097699 2.200964 3.330481 3.409789 2.280284 7 H 2.200934 1.097695 2.280280 3.409798 3.330464 8 O 2.404389 3.458465 3.392872 2.294428 1.226995 9 O 3.458465 2.404385 1.226983 2.294441 3.392849 6 7 8 9 6 H 0.000000 7 H 2.654812 0.000000 8 O 2.866446 4.492771 0.000000 9 O 4.492789 2.866476 4.508218 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 0.685402 1.238624 0.000029 2 6 0 -0.685407 1.238618 0.000006 3 6 0 -1.109760 -0.140864 0.000029 4 8 0 0.000009 -1.011811 0.000164 5 6 0 1.109742 -0.140878 0.000011 6 1 0 1.327422 2.128991 0.000026 7 1 0 -1.327390 2.129006 0.000001 8 8 0 2.254111 -0.583528 -0.000112 9 8 0 -2.254107 -0.583535 -0.000112 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8740810 2.4423414 1.8020708 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 177.4113467168 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) = -0.110894172898 A.U. after 12 cycles Convg = 0.3538D-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 -0.040015831 -0.046821551 0.011177785 2 6 0.037270296 -0.049878449 -0.006589643 3 6 -0.050475451 0.035703389 0.010224460 4 8 -0.000200154 -0.006574766 0.000323701 5 6 0.052422399 0.031640160 -0.013427942 6 1 0.002848744 0.007189803 -0.000953310 7 1 -0.002438732 0.007396352 0.000262568 8 8 -0.016390180 0.011326052 0.003326568 9 8 0.016978910 0.010019010 -0.004344186 ------------------------------------------------------------------- Cartesian Forces: Max 0.052422399 RMS 0.024851944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.048171315 RMS 0.013884455 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= -5.32D-02 DEPred=-6.67D-02 R= 7.98D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9999D-01 Trust test= 7.98D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02167 0.02425 0.02463 0.02711 0.02745 Eigenvalues --- 0.02813 0.15915 0.16000 0.22809 0.24691 Eigenvalues --- 0.25000 0.25291 0.33959 0.33978 0.44597 Eigenvalues --- 0.45262 0.50760 0.53856 0.75929 0.97388 Eigenvalues --- 1.11377 RFO step: Lambda=-1.15319896D-02 EMin= 2.16657768D-02 Quartic linear search produced a step of 0.44857. Iteration 1 RMS(Cart)= 0.05333341 RMS(Int)= 0.00256464 Iteration 2 RMS(Cart)= 0.00262538 RMS(Int)= 0.00029715 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00029715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59045 -0.00682 0.02795 -0.05814 -0.03069 2.55976 R2 2.72743 0.04816 0.07332 0.01450 0.08767 2.81510 R3 2.07435 -0.00434 0.00030 -0.01833 -0.01803 2.05632 R4 2.72740 0.04817 0.07333 0.01451 0.08768 2.81508 R5 2.07434 -0.00433 0.00031 -0.01832 -0.01801 2.05633 R6 2.66588 0.00232 0.02320 -0.03059 -0.00699 2.65889 R7 2.31866 -0.01211 0.00971 -0.03228 -0.02257 2.29609 R8 2.66581 0.00234 0.02321 -0.03056 -0.00694 2.65886 R9 2.31869 -0.01213 0.00970 -0.03229 -0.02259 2.29609 A1 1.86921 0.00224 0.00431 0.01123 0.01483 1.88404 A2 2.19553 0.00559 0.00453 0.03910 0.04398 2.23951 A3 2.21845 -0.00783 -0.00884 -0.05033 -0.05881 2.15963 A4 1.86923 0.00224 0.00431 0.01122 0.01482 1.88405 A5 2.19548 0.00560 0.00453 0.03913 0.04401 2.23950 A6 2.21847 -0.00784 -0.00884 -0.05034 -0.05883 2.15964 A7 1.93777 -0.01121 -0.02117 -0.02854 -0.04953 1.88824 A8 2.23833 0.02433 0.03605 0.07554 0.11150 2.34983 A9 2.10709 -0.01312 -0.01488 -0.04700 -0.06197 2.04511 A10 1.81078 0.01794 0.03372 0.03465 0.06942 1.88020 A11 1.93779 -0.01121 -0.02117 -0.02856 -0.04955 1.88824 A12 2.23830 0.02433 0.03605 0.07555 0.11151 2.34980 A13 2.10710 -0.01312 -0.01488 -0.04700 -0.06196 2.04514 D1 0.00004 0.00000 -0.00001 -0.00006 -0.00007 -0.00003 D2 -3.14158 0.00000 0.00000 -0.00005 -0.00006 3.14155 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D5 -0.00014 0.00000 0.00001 0.00012 0.00013 -0.00001 D6 3.14145 0.00000 0.00000 0.00004 0.00003 3.14149 D7 3.14149 0.00000 0.00000 0.00005 0.00006 3.14154 D8 -0.00011 0.00000 0.00000 -0.00004 -0.00004 -0.00015 D9 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00007 D10 -3.14146 0.00000 0.00000 -0.00004 -0.00004 -3.14150 D11 -3.14149 0.00000 0.00000 -0.00002 -0.00002 -3.14151 D12 0.00016 0.00000 0.00000 -0.00005 -0.00006 0.00011 D13 -0.00016 0.00000 0.00000 0.00008 0.00008 -0.00007 D14 3.14138 0.00000 0.00001 0.00011 0.00012 3.14150 D15 0.00018 0.00000 -0.00001 -0.00012 -0.00013 0.00005 D16 -3.14141 0.00000 0.00000 -0.00004 -0.00005 -3.14146 Item Value Threshold Converged? Maximum Force 0.048171 0.000450 NO RMS Force 0.013884 0.000300 NO Maximum Displacement 0.178442 0.001800 NO RMS Displacement 0.052869 0.001200 NO Predicted change in Energy=-8.273445D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.637164 -0.814708 -0.114177 2 6 0 -0.682033 -0.762780 0.188930 3 6 0 -1.088829 0.669835 0.224485 4 8 0 0.041392 1.454735 -0.069197 5 6 0 1.124482 0.582721 -0.284104 6 1 0 1.269920 -1.693058 -0.224682 7 1 0 -1.363305 -1.589418 0.380341 8 8 0 2.197270 1.085951 -0.552816 9 8 0 -2.130561 1.256322 0.441623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354568 0.000000 3 C 2.301655 1.489676 0.000000 4 O 2.346772 2.346774 1.407024 0.000000 5 C 1.489685 2.301659 2.272663 1.407010 0.000000 6 H 1.088159 2.201503 3.368786 3.382612 2.281196 7 H 2.201499 1.088163 2.281195 3.382621 3.368791 8 O 2.497766 3.501197 3.402322 2.240022 1.215039 9 O 3.501197 2.497771 1.215039 2.240019 3.402311 6 7 8 9 6 H 0.000000 7 H 2.703825 0.000000 8 O 2.947972 4.550392 0.000000 9 O 4.550393 2.947994 4.443878 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 0.677284 1.293600 -0.000008 2 6 0 -0.677283 1.293601 0.000007 3 6 0 -1.136335 -0.123581 0.000011 4 8 0 0.000000 -0.953315 0.000084 5 6 0 1.136328 -0.123595 0.000029 6 1 0 1.351918 2.147391 -0.000006 7 1 0 -1.351906 2.147406 0.000028 8 8 0 2.221941 -0.669274 -0.000059 9 8 0 -2.221938 -0.669280 -0.000058 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4375925 2.4820046 1.7913516 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 177.1673706310 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) = -0.121476986686 A.U. after 13 cycles Convg = 0.6481D-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 -0.009187290 -0.004690260 0.002311579 2 6 0.008899053 -0.005408535 -0.001837680 3 6 -0.001348284 -0.000283361 0.000322801 4 8 0.000139450 0.005049575 -0.000238531 5 6 0.001332751 -0.000399105 -0.000283499 6 1 0.003276545 0.000324641 -0.000770326 7 1 -0.003249631 0.000583560 0.000729466 8 8 0.003425738 0.002280785 -0.000889667 9 8 -0.003288332 0.002542699 0.000655856 ------------------------------------------------------------------- Cartesian Forces: Max 0.009187290 RMS 0.003396450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005293398 RMS 0.002076960 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 1 2 3 DE= -1.06D-02 DEPred=-8.27D-03 R= 1.28D+00 SS= 1.41D+00 RLast= 2.68D-01 DXNew= 8.4853D-01 8.0267D-01 Trust test= 1.28D+00 RLast= 2.68D-01 DXMaxT set to 8.03D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02148 0.02469 0.02507 0.02718 0.02755 Eigenvalues --- 0.02823 0.14667 0.16000 0.22769 0.23768 Eigenvalues --- 0.25000 0.25156 0.33978 0.34176 0.44932 Eigenvalues --- 0.45706 0.50519 0.50721 0.71680 0.97388 Eigenvalues --- 1.08900 RFO step: Lambda=-4.00043698D-04 EMin= 2.14789158D-02 Quartic linear search produced a step of 0.08583. Iteration 1 RMS(Cart)= 0.00909848 RMS(Int)= 0.00011901 Iteration 2 RMS(Cart)= 0.00010789 RMS(Int)= 0.00002128 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55976 -0.00297 -0.00263 -0.00624 -0.00891 2.55086 R2 2.81510 0.00529 0.00752 0.00417 0.01169 2.82678 R3 2.05632 0.00172 -0.00155 0.00609 0.00454 2.06087 R4 2.81508 0.00529 0.00753 0.00418 0.01169 2.82677 R5 2.05633 0.00172 -0.00155 0.00608 0.00454 2.06087 R6 2.65889 0.00299 -0.00060 0.00620 0.00563 2.66452 R7 2.29609 0.00416 -0.00194 0.00506 0.00312 2.29921 R8 2.65886 0.00300 -0.00060 0.00621 0.00564 2.66450 R9 2.29609 0.00417 -0.00194 0.00506 0.00312 2.29921 A1 1.88404 0.00044 0.00127 0.00000 0.00122 1.88527 A2 2.23951 0.00277 0.00377 0.01835 0.02215 2.26166 A3 2.15963 -0.00321 -0.00505 -0.01835 -0.02337 2.13626 A4 1.88405 0.00044 0.00127 0.00000 0.00122 1.88527 A5 2.23950 0.00278 0.00378 0.01836 0.02216 2.26166 A6 2.15964 -0.00321 -0.00505 -0.01836 -0.02338 2.13626 A7 1.88824 0.00027 -0.00425 0.00436 0.00012 1.88837 A8 2.34983 0.00056 0.00957 -0.00346 0.00610 2.35593 A9 2.04511 -0.00083 -0.00532 -0.00090 -0.00623 2.03889 A10 1.88020 -0.00141 0.00596 -0.00873 -0.00269 1.87751 A11 1.88824 0.00027 -0.00425 0.00436 0.00012 1.88837 A12 2.34980 0.00057 0.00957 -0.00345 0.00611 2.35592 A13 2.04514 -0.00084 -0.00532 -0.00091 -0.00624 2.03890 D1 -0.00003 0.00000 -0.00001 0.00007 0.00006 0.00003 D2 3.14155 0.00000 0.00000 0.00004 0.00004 3.14158 D3 -3.14158 0.00000 0.00000 0.00003 0.00003 -3.14156 D4 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 -0.00001 0.00000 0.00001 -0.00006 -0.00005 -0.00006 D6 3.14149 0.00000 0.00000 0.00008 0.00009 3.14157 D7 3.14154 0.00000 0.00000 -0.00002 -0.00002 3.14152 D8 -0.00015 0.00000 0.00000 0.00012 0.00012 -0.00002 D9 0.00007 0.00000 0.00000 -0.00005 -0.00006 0.00001 D10 -3.14150 0.00000 0.00000 -0.00005 -0.00005 -3.14155 D11 -3.14151 0.00000 0.00000 -0.00003 -0.00003 -3.14154 D12 0.00011 0.00000 0.00000 -0.00002 -0.00003 0.00008 D13 -0.00007 0.00000 0.00001 0.00002 0.00002 -0.00005 D14 3.14150 0.00000 0.00001 0.00001 0.00002 3.14152 D15 0.00005 0.00000 -0.00001 0.00003 0.00001 0.00007 D16 -3.14146 0.00000 0.00000 -0.00009 -0.00009 -3.14156 Item Value Threshold Converged? Maximum Force 0.005293 0.000450 NO RMS Force 0.002077 0.000300 NO Maximum Displacement 0.033278 0.001800 NO RMS Displacement 0.009081 0.001200 NO Predicted change in Energy=-2.522141D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.634652 -0.822229 -0.113299 2 6 0 -0.679950 -0.770481 0.188778 3 6 0 -1.090148 0.667589 0.224878 4 8 0 0.041425 1.455724 -0.069212 5 6 0 1.125681 0.580374 -0.284241 6 1 0 1.287530 -1.688077 -0.228990 7 1 0 -1.380595 -1.583052 0.384103 8 8 0 2.197447 1.089691 -0.553039 9 8 0 -2.130543 1.260062 0.441423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349855 0.000000 3 C 2.304095 1.495864 0.000000 4 O 2.354343 2.354342 1.410001 0.000000 5 C 1.495869 2.304096 2.275238 1.409995 0.000000 6 H 1.090563 2.210768 3.377649 3.385526 2.274888 7 H 2.210765 1.090563 2.274884 3.385527 3.377650 8 O 2.508214 3.505702 3.404645 2.239754 1.216692 9 O 3.505703 2.508216 1.216691 2.239749 3.404638 6 7 8 9 6 H 0.000000 7 H 2.739673 0.000000 8 O 2.940909 4.563352 0.000000 9 O 4.563354 2.940918 4.444038 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 0.674928 1.300425 0.000008 2 6 0 -0.674926 1.300426 -0.000008 3 6 0 -1.137621 -0.122079 0.000009 4 8 0 -0.000001 -0.955101 0.000048 5 6 0 1.137617 -0.122088 -0.000011 6 1 0 1.369840 2.140916 0.000033 7 1 0 -1.369833 2.140922 0.000007 8 8 0 2.222020 -0.673820 -0.000025 9 8 0 -2.222018 -0.673822 -0.000027 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3878825 2.4807437 1.7868268 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 177.0167945134 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) = -0.121784875073 A.U. after 11 cycles Convg = 0.5700D-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 -0.001377503 -0.000927792 0.000359776 2 6 0.001321710 -0.001037644 -0.000267602 3 6 0.000066373 0.001139146 -0.000058571 4 8 -0.000014553 -0.000499390 0.000026663 5 6 0.000000559 0.001136725 -0.000053307 6 1 0.000876750 0.000691368 -0.000230276 7 1 -0.000835377 0.000758780 0.000163139 8 8 -0.000092588 -0.000627384 0.000048459 9 8 0.000054629 -0.000633810 0.000011720 ------------------------------------------------------------------- Cartesian Forces: Max 0.001377503 RMS 0.000667862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001230161 RMS 0.000457485 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.08D-04 DEPred=-2.52D-04 R= 1.22D+00 SS= 1.41D+00 RLast= 5.21D-02 DXNew= 1.3499D+00 1.5630D-01 Trust test= 1.22D+00 RLast= 5.21D-02 DXMaxT set to 8.03D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02150 0.02472 0.02510 0.02718 0.02759 Eigenvalues --- 0.02827 0.10317 0.16000 0.22763 0.24862 Eigenvalues --- 0.25000 0.25457 0.33978 0.34355 0.44927 Eigenvalues --- 0.46435 0.50726 0.51491 0.71444 0.97388 Eigenvalues --- 1.14179 RFO step: Lambda=-3.68197514D-05 EMin= 2.14976967D-02 Quartic linear search produced a step of 0.22867. Iteration 1 RMS(Cart)= 0.00485877 RMS(Int)= 0.00002930 Iteration 2 RMS(Cart)= 0.00002727 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55086 -0.00038 -0.00204 0.00073 -0.00131 2.54955 R2 2.82678 0.00028 0.00267 -0.00011 0.00256 2.82935 R3 2.06087 0.00000 0.00104 -0.00079 0.00025 2.06111 R4 2.82677 0.00029 0.00267 -0.00010 0.00257 2.82934 R5 2.06087 0.00000 0.00104 -0.00079 0.00025 2.06111 R6 2.66452 -0.00034 0.00129 -0.00157 -0.00028 2.66423 R7 2.29921 -0.00035 0.00071 -0.00095 -0.00024 2.29898 R8 2.66450 -0.00034 0.00129 -0.00157 -0.00028 2.66423 R9 2.29921 -0.00035 0.00071 -0.00095 -0.00024 2.29898 A1 1.88527 -0.00011 0.00028 -0.00051 -0.00023 1.88504 A2 2.26166 0.00123 0.00507 0.00606 0.01113 2.27279 A3 2.13626 -0.00112 -0.00535 -0.00555 -0.01090 2.12536 A4 1.88527 -0.00011 0.00028 -0.00051 -0.00023 1.88504 A5 2.26166 0.00123 0.00507 0.00606 0.01113 2.27279 A6 2.13626 -0.00112 -0.00535 -0.00555 -0.01090 2.12536 A7 1.88837 0.00019 0.00003 0.00036 0.00039 1.88876 A8 2.35593 -0.00070 0.00140 -0.00333 -0.00193 2.35400 A9 2.03889 0.00051 -0.00142 0.00296 0.00154 2.04042 A10 1.87751 -0.00016 -0.00062 0.00029 -0.00032 1.87719 A11 1.88837 0.00019 0.00003 0.00036 0.00039 1.88876 A12 2.35592 -0.00070 0.00140 -0.00332 -0.00192 2.35400 A13 2.03890 0.00051 -0.00143 0.00296 0.00153 2.04043 D1 0.00003 0.00000 0.00001 -0.00009 -0.00008 -0.00005 D2 3.14158 0.00000 0.00001 -0.00003 -0.00002 3.14156 D3 -3.14156 0.00000 0.00001 -0.00005 -0.00005 3.14158 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 -0.00006 0.00000 -0.00001 0.00011 0.00010 0.00004 D6 3.14157 0.00000 0.00002 -0.00004 -0.00002 3.14155 D7 3.14152 0.00000 0.00000 0.00008 0.00008 -3.14159 D8 -0.00002 0.00000 0.00003 -0.00008 -0.00005 -0.00007 D9 0.00001 0.00000 -0.00001 0.00004 0.00003 0.00004 D10 -3.14155 0.00000 -0.00001 0.00000 -0.00002 -3.14157 D11 -3.14154 0.00000 -0.00001 -0.00002 -0.00002 -3.14157 D12 0.00008 0.00000 -0.00001 -0.00006 -0.00007 0.00001 D13 -0.00005 0.00000 0.00001 0.00003 0.00004 -0.00001 D14 3.14152 0.00000 0.00001 0.00007 0.00007 3.14159 D15 0.00007 0.00000 0.00000 -0.00009 -0.00008 -0.00001 D16 -3.14156 0.00000 -0.00002 0.00004 0.00002 -3.14154 Item Value Threshold Converged? Maximum Force 0.001230 0.000450 NO RMS Force 0.000457 0.000300 NO Maximum Displacement 0.016971 0.001800 NO RMS Displacement 0.004856 0.001200 NO Predicted change in Energy=-2.913054D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.634258 -0.824286 -0.113113 2 6 0 -0.679676 -0.772566 0.188777 3 6 0 -1.089914 0.666907 0.224871 4 8 0 0.041418 1.455146 -0.069149 5 6 0 1.125407 0.579705 -0.284190 6 1 0 1.296511 -1.682820 -0.231245 7 1 0 -1.389255 -1.577102 0.385842 8 8 0 2.197922 1.087102 -0.553062 9 8 0 -2.131170 1.257514 0.441670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349162 0.000000 3 C 2.304487 1.497224 0.000000 4 O 2.355675 2.355675 1.409852 0.000000 5 C 1.497226 2.304487 2.274730 1.409848 0.000000 6 H 1.090694 2.215919 3.379983 3.383544 2.269603 7 H 2.215919 1.090695 2.269602 3.383544 3.379983 8 O 2.508387 3.505604 3.404645 2.240566 1.216566 9 O 3.505605 2.508388 1.216566 2.240565 3.404642 6 7 8 9 6 H 0.000000 7 H 2.757773 0.000000 8 O 2.930627 4.565891 0.000000 9 O 4.565893 2.930632 4.445173 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 0.674582 1.301148 -0.000013 2 6 0 -0.674580 1.301149 0.000010 3 6 0 -1.137366 -0.122757 -0.000004 4 8 0 -0.000001 -0.955873 0.000015 5 6 0 1.137364 -0.122761 0.000023 6 1 0 1.378889 2.133954 -0.000021 7 1 0 -1.378885 2.133958 0.000023 8 8 0 2.222587 -0.672600 -0.000015 9 8 0 -2.222586 -0.672601 -0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3910065 2.4794571 1.7864034 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 177.0081126906 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) = -0.121819914915 A.U. after 11 cycles Convg = 0.3438D-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 -0.000353666 -0.000081171 0.000078528 2 6 0.000347394 -0.000109542 -0.000072447 3 6 0.000644420 0.000524106 -0.000174541 4 8 -0.000015645 -0.000511094 0.000023291 5 6 -0.000611297 0.000571705 0.000127905 6 1 0.000059622 0.000213659 -0.000022095 7 1 -0.000047107 0.000217980 0.000002522 8 8 -0.000029873 -0.000411807 0.000020568 9 8 0.000006151 -0.000413835 0.000016270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000644420 RMS 0.000299196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000571598 RMS 0.000226838 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.50D-05 DEPred=-2.91D-05 R= 1.20D+00 SS= 1.41D+00 RLast= 2.27D-02 DXNew= 1.3499D+00 6.7970D-02 Trust test= 1.20D+00 RLast= 2.27D-02 DXMaxT set to 8.03D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02151 0.02471 0.02509 0.02718 0.02761 Eigenvalues --- 0.02829 0.09065 0.16000 0.22763 0.22866 Eigenvalues --- 0.25000 0.25521 0.33978 0.34606 0.44923 Eigenvalues --- 0.46446 0.50193 0.50725 0.71154 0.97388 Eigenvalues --- 1.13330 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.50002687D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24320 -0.24320 Iteration 1 RMS(Cart)= 0.00154304 RMS(Int)= 0.00000213 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54955 -0.00057 -0.00032 -0.00074 -0.00106 2.54849 R2 2.82935 -0.00020 0.00062 -0.00035 0.00027 2.82962 R3 2.06111 -0.00013 0.00006 -0.00035 -0.00029 2.06083 R4 2.82934 -0.00020 0.00062 -0.00035 0.00028 2.82962 R5 2.06111 -0.00013 0.00006 -0.00035 -0.00029 2.06083 R6 2.66423 -0.00047 -0.00007 -0.00078 -0.00085 2.66338 R7 2.29898 -0.00020 -0.00006 0.00001 -0.00004 2.29893 R8 2.66423 -0.00047 -0.00007 -0.00078 -0.00085 2.66338 R9 2.29898 -0.00020 -0.00006 0.00001 -0.00004 2.29893 A1 1.88504 -0.00008 -0.00006 -0.00031 -0.00037 1.88467 A2 2.27279 0.00022 0.00271 0.00004 0.00275 2.27554 A3 2.12536 -0.00015 -0.00265 0.00027 -0.00238 2.12298 A4 1.88504 -0.00008 -0.00006 -0.00031 -0.00037 1.88467 A5 2.27279 0.00022 0.00271 0.00004 0.00275 2.27553 A6 2.12536 -0.00015 -0.00265 0.00027 -0.00238 2.12298 A7 1.88876 0.00018 0.00010 0.00075 0.00084 1.88960 A8 2.35400 -0.00051 -0.00047 -0.00199 -0.00246 2.35155 A9 2.04042 0.00032 0.00037 0.00124 0.00161 2.04204 A10 1.87719 -0.00021 -0.00008 -0.00087 -0.00095 1.87624 A11 1.88876 0.00018 0.00010 0.00074 0.00084 1.88960 A12 2.35400 -0.00051 -0.00047 -0.00198 -0.00245 2.35155 A13 2.04043 0.00032 0.00037 0.00124 0.00161 2.04204 D1 -0.00005 0.00000 -0.00002 0.00013 0.00011 0.00006 D2 3.14156 0.00000 -0.00001 0.00006 0.00006 -3.14157 D3 3.14158 0.00000 -0.00001 0.00005 0.00004 -3.14156 D4 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D5 0.00004 0.00000 0.00003 -0.00013 -0.00011 -0.00007 D6 3.14155 0.00000 0.00000 0.00007 0.00006 -3.14157 D7 -3.14159 0.00000 0.00002 -0.00007 -0.00005 3.14155 D8 -0.00007 0.00000 -0.00001 0.00013 0.00012 0.00005 D9 0.00004 0.00000 0.00001 -0.00008 -0.00007 -0.00003 D10 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D11 -3.14157 0.00000 -0.00001 -0.00002 -0.00003 3.14159 D12 0.00001 0.00000 -0.00002 0.00005 0.00003 0.00004 D13 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 D14 3.14159 0.00000 0.00002 -0.00006 -0.00004 3.14155 D15 -0.00001 0.00000 -0.00002 0.00008 0.00006 0.00005 D16 -3.14154 0.00000 0.00000 -0.00008 -0.00007 3.14157 Item Value Threshold Converged? Maximum Force 0.000572 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.004025 0.001800 NO RMS Displacement 0.001543 0.001200 NO Predicted change in Energy=-3.711419D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633976 -0.824427 -0.113066 2 6 0 -0.679403 -0.772727 0.188743 3 6 0 -1.089178 0.667033 0.224670 4 8 0 0.041430 1.455575 -0.069169 5 6 0 1.124687 0.579891 -0.283976 6 1 0 1.298411 -1.680997 -0.231805 7 1 0 -1.391049 -1.575129 0.386216 8 8 0 2.198219 1.084972 -0.553043 9 8 0 -2.131593 1.255409 0.441829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348602 0.000000 3 C 2.303862 1.497370 0.000000 4 O 2.356152 2.356152 1.409402 0.000000 5 C 1.497370 2.303862 2.273216 1.409401 0.000000 6 H 1.090544 2.216656 3.379674 3.382978 2.268153 7 H 2.216656 1.090544 2.268153 3.382979 3.379674 8 O 2.507238 3.504569 3.403893 2.241254 1.216542 9 O 3.504569 2.507239 1.216542 2.241253 3.403892 6 7 8 9 6 H 0.000000 7 H 2.761586 0.000000 8 O 2.926335 4.565216 0.000000 9 O 4.565216 2.926337 4.445907 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 0.674301 1.300768 0.000017 2 6 0 -0.674301 1.300768 -0.000014 3 6 0 -1.136608 -0.123447 0.000012 4 8 0 0.000000 -0.956835 0.000013 5 6 0 1.136607 -0.123448 -0.000025 6 1 0 1.380794 2.131522 0.000036 7 1 0 -1.380792 2.131523 -0.000021 8 8 0 2.222954 -0.671013 -0.000002 9 8 0 -2.222954 -0.671013 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3973998 2.4793056 1.7868239 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 177.0204777591 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) = -0.121824013752 A.U. after 10 cycles Convg = 0.6161D-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 0.000178226 -0.000027588 -0.000032300 2 6 -0.000179066 -0.000014595 0.000036019 3 6 0.000063924 0.000264218 -0.000018769 4 8 -0.000006706 -0.000244250 0.000013707 5 6 -0.000049269 0.000267074 -0.000011789 6 1 -0.000023526 0.000004707 0.000005305 7 1 0.000023747 0.000002858 -0.000005651 8 8 -0.000023637 -0.000125269 0.000014078 9 8 0.000016308 -0.000127155 -0.000000599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267074 RMS 0.000107026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000126420 RMS 0.000053276 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.10D-06 DEPred=-3.71D-06 R= 1.10D+00 SS= 1.41D+00 RLast= 7.01D-03 DXNew= 1.3499D+00 2.1034D-02 Trust test= 1.10D+00 RLast= 7.01D-03 DXMaxT set to 8.03D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02151 0.02470 0.02508 0.02719 0.02761 Eigenvalues --- 0.02829 0.09086 0.16000 0.19093 0.22763 Eigenvalues --- 0.25000 0.25981 0.33978 0.34664 0.44915 Eigenvalues --- 0.46974 0.50725 0.51510 0.73964 0.97388 Eigenvalues --- 1.12544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.98180845D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17340 -0.20652 0.03312 Iteration 1 RMS(Cart)= 0.00026644 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54849 0.00011 -0.00014 0.00034 0.00020 2.54868 R2 2.82962 0.00000 -0.00004 0.00002 -0.00001 2.82961 R3 2.06083 -0.00002 -0.00006 0.00002 -0.00004 2.06079 R4 2.82962 0.00000 -0.00004 0.00002 -0.00001 2.82960 R5 2.06083 -0.00002 -0.00006 0.00002 -0.00004 2.06079 R6 2.66338 -0.00009 -0.00014 -0.00011 -0.00024 2.66314 R7 2.29893 -0.00008 0.00000 -0.00006 -0.00006 2.29887 R8 2.66338 -0.00009 -0.00014 -0.00011 -0.00024 2.66314 R9 2.29893 -0.00008 0.00000 -0.00006 -0.00006 2.29887 A1 1.88467 -0.00002 -0.00006 0.00000 -0.00006 1.88461 A2 2.27554 0.00000 0.00011 -0.00009 0.00002 2.27555 A3 2.12298 0.00003 -0.00005 0.00010 0.00004 2.12302 A4 1.88467 -0.00002 -0.00006 0.00000 -0.00006 1.88461 A5 2.27553 0.00000 0.00011 -0.00009 0.00002 2.27555 A6 2.12298 0.00003 -0.00005 0.00010 0.00004 2.12302 A7 1.88960 -0.00001 0.00013 -0.00015 -0.00002 1.88958 A8 2.35155 -0.00011 -0.00036 -0.00027 -0.00063 2.35091 A9 2.04204 0.00013 0.00023 0.00043 0.00066 2.04269 A10 1.87624 0.00008 -0.00015 0.00032 0.00016 1.87640 A11 1.88960 -0.00001 0.00013 -0.00015 -0.00002 1.88958 A12 2.35155 -0.00011 -0.00036 -0.00027 -0.00063 2.35091 A13 2.04204 0.00013 0.00023 0.00043 0.00066 2.04269 D1 0.00006 0.00000 0.00002 -0.00017 -0.00015 -0.00009 D2 -3.14157 0.00000 0.00001 -0.00008 -0.00007 3.14155 D3 -3.14156 0.00000 0.00001 -0.00007 -0.00006 3.14156 D4 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D5 -0.00007 0.00000 -0.00002 0.00018 0.00015 0.00008 D6 -3.14157 0.00000 0.00001 -0.00007 -0.00006 3.14156 D7 3.14155 0.00000 -0.00001 0.00009 0.00008 -3.14155 D8 0.00005 0.00000 0.00002 -0.00016 -0.00013 -0.00008 D9 -0.00003 0.00000 -0.00001 0.00011 0.00010 0.00006 D10 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D11 3.14159 0.00000 0.00000 0.00003 0.00002 -3.14157 D12 0.00004 0.00000 0.00001 -0.00009 -0.00008 -0.00004 D13 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D14 3.14155 0.00000 -0.00001 0.00010 0.00009 -3.14155 D15 0.00005 0.00000 0.00001 -0.00010 -0.00009 -0.00004 D16 3.14157 0.00000 -0.00001 0.00009 0.00008 -3.14154 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.000914 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-1.963821D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3486 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.4974 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0905 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4974 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0905 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4094 -DE/DX = -0.0001 ! ! R7 R(3,9) 1.2165 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.4094 -DE/DX = -0.0001 ! ! R9 R(5,8) 1.2165 -DE/DX = -0.0001 ! ! A1 A(2,1,5) 107.9837 -DE/DX = 0.0 ! ! A2 A(2,1,6) 130.3786 -DE/DX = 0.0 ! ! A3 A(5,1,6) 121.6378 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.9837 -DE/DX = 0.0 ! ! A5 A(1,2,7) 130.3785 -DE/DX = 0.0 ! ! A6 A(3,2,7) 121.6378 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.2661 -DE/DX = 0.0 ! ! A8 A(2,3,9) 134.7339 -DE/DX = -0.0001 ! ! A9 A(4,3,9) 117.0001 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 107.5005 -DE/DX = 0.0001 ! ! A11 A(1,5,4) 108.2661 -DE/DX = 0.0 ! ! A12 A(1,5,8) 134.7337 -DE/DX = -0.0001 ! ! A13 A(4,5,8) 117.0002 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 0.0036 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 180.0015 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0017 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) -0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) -0.004 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 180.0012 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) -180.0023 -DE/DX = 0.0 ! ! D8 D(6,1,5,8) 0.0029 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.002 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 180.0005 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -180.0001 -DE/DX = 0.0 ! ! D12 D(7,2,3,9) 0.0024 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0006 -DE/DX = 0.0 ! ! D14 D(9,3,4,5) -180.0026 -DE/DX = 0.0 ! ! D15 D(3,4,5,1) 0.0027 -DE/DX = 0.0 ! ! D16 D(3,4,5,8) -180.0015 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633976 -0.824427 -0.113066 2 6 0 -0.679403 -0.772727 0.188743 3 6 0 -1.089178 0.667033 0.224670 4 8 0 0.041430 1.455575 -0.069169 5 6 0 1.124687 0.579891 -0.283976 6 1 0 1.298411 -1.680997 -0.231805 7 1 0 -1.391049 -1.575129 0.386216 8 8 0 2.198219 1.084972 -0.553043 9 8 0 -2.131593 1.255409 0.441829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348602 0.000000 3 C 2.303862 1.497370 0.000000 4 O 2.356152 2.356152 1.409402 0.000000 5 C 1.497370 2.303862 2.273216 1.409401 0.000000 6 H 1.090544 2.216656 3.379674 3.382978 2.268153 7 H 2.216656 1.090544 2.268153 3.382979 3.379674 8 O 2.507238 3.504569 3.403893 2.241254 1.216542 9 O 3.504569 2.507239 1.216542 2.241253 3.403892 6 7 8 9 6 H 0.000000 7 H 2.761586 0.000000 8 O 2.926335 4.565216 0.000000 9 O 4.565216 2.926337 4.445907 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 0.674301 1.300768 0.000017 2 6 0 -0.674301 1.300768 -0.000014 3 6 0 -1.136608 -0.123447 0.000012 4 8 0 0.000000 -0.956835 0.000013 5 6 0 1.136607 -0.123448 -0.000025 6 1 0 1.380794 2.131522 0.000036 7 1 0 -1.380792 2.131523 -0.000021 8 8 0 2.222954 -0.671013 -0.000002 9 8 0 -2.222954 -0.671013 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3973998 2.4793056 1.7868239 ********************************************************************** 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 -- -1.56137 -1.46438 -1.39457 -1.28150 -0.99107 Alpha occ. eigenvalues -- -0.85090 -0.84155 -0.69440 -0.65597 -0.65397 Alpha occ. eigenvalues -- -0.61331 -0.57422 -0.56928 -0.56430 -0.47703 Alpha occ. eigenvalues -- -0.45213 -0.44336 -0.44189 Alpha virt. eigenvalues -- -0.05951 0.03456 0.03504 0.04418 0.06283 Alpha virt. eigenvalues -- 0.08131 0.11906 0.12555 0.13328 0.17662 Alpha virt. eigenvalues -- 0.20775 0.21030 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.152971 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.152972 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.687773 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.252372 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.687773 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.809175 7 H 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 O 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.809175 0.000000 0.000000 8 O 0.000000 6.223895 0.000000 9 O 0.000000 0.000000 6.223894 Mulliken atomic charges: 1 1 C -0.152971 2 C -0.152972 3 C 0.312227 4 O -0.252372 5 C 0.312227 6 H 0.190825 7 H 0.190825 8 O -0.223895 9 O -0.223894 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037854 2 C 0.037853 3 C 0.312227 4 O -0.252372 5 C 0.312227 8 O -0.223895 9 O -0.223894 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 4.5815 Z= 0.0000 Tot= 4.5815 N-N= 1.770204777591D+02 E-N=-3.014763030513D+02 KE=-2.375788079710D+01 1|1|UNPC-CHWS-LAP70|FOpt|RAM1|ZDO|C4H2O3|ADT10|29-Oct-2012|0||# opt am 1 geom=connectivity||Title Card Required||0,1|C,0.6339763021,-0.824427 4302,-0.1130657554|C,-0.6794030767,-0.7727271592,0.1887433516|C,-1.089 1776865,0.6670330895,0.224669865|O,0.0414298272,1.4555754019,-0.069169 4476|C,1.1246868245,0.5798911612,-0.2839758471|H,1.2984114129,-1.68099 74467,-0.2318046592|H,-1.3910494161,-1.575129394,0.3862159739|O,2.1982 190344,1.0849724805,-0.5530428026|O,-2.1315932217,1.255409297,0.441829 3214||Version=EM64W-G09RevC.01|State=1-A|HF=-0.121824|RMSD=6.161e-009| RMSF=1.070e-004|Dipole=-0.0512156,-1.7997363,0.0854374|PG=C01 [X(C4H2O 3)]||@ A AA AAA AAAA AAAAA AAAAAA KKKKKKKK AAAAAAA KKKKKKKK AAAAAAAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 29 19:50:04 2012.