Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87463/Gau-808.inp" -scrdir="/home/scan-user-1/run/87463/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 809. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 5-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6460216.cx1b/rwf -------------------------------------------------------------------- # opt=tight hf/6-31g(d) geom=connectivity int=ultrafine scf=conver=9 -------------------------------------------------------------------- 1/7=10,18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 2.29742 0.5106 0. C 1.62286 2.82015 0. C 0.37151 1.9528 0. H 1.65425 3.47935 -0.90191 H -0.25677 2.15475 -0.90191 C 2.79941 1.84999 0. O 3.99808 2.11361 0. C 0.86705 0.5106 0. O 0.19952 -0.51931 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4304 estimate D2E/DX2 ! ! R2 R(1,8) 1.4304 estimate D2E/DX2 ! ! R3 R(2,3) 1.5226 estimate D2E/DX2 ! ! R4 R(2,4) 1.1176 estimate D2E/DX2 ! ! R5 R(2,6) 1.525 estimate D2E/DX2 ! ! R6 R(3,5) 1.1176 estimate D2E/DX2 ! ! R7 R(3,8) 1.525 estimate D2E/DX2 ! ! R8 R(6,7) 1.2273 estimate D2E/DX2 ! ! R9 R(8,9) 1.2273 estimate D2E/DX2 ! ! A1 A(6,1,8) 110.5455 estimate D2E/DX2 ! ! A2 A(3,2,4) 111.0451 estimate D2E/DX2 ! ! A3 A(3,2,6) 105.7643 estimate D2E/DX2 ! ! A4 A(4,2,6) 110.7068 estimate D2E/DX2 ! ! A5 A(2,3,5) 111.045 estimate D2E/DX2 ! ! A6 A(2,3,8) 105.7644 estimate D2E/DX2 ! ! A7 A(5,3,8) 110.7069 estimate D2E/DX2 ! ! A8 A(1,6,2) 108.9629 estimate D2E/DX2 ! ! A9 A(1,6,7) 122.9492 estimate D2E/DX2 ! ! A10 A(2,6,7) 128.0879 estimate D2E/DX2 ! ! A11 A(1,8,3) 108.9629 estimate D2E/DX2 ! ! A12 A(1,8,9) 122.9492 estimate D2E/DX2 ! ! A13 A(3,8,9) 128.0879 estimate D2E/DX2 ! ! D1 D(8,1,6,2) 0.0 estimate D2E/DX2 ! ! D2 D(8,1,6,7) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,8,3) 0.0 estimate D2E/DX2 ! ! D4 D(6,1,8,9) -180.0 estimate D2E/DX2 ! ! D5 D(4,2,3,5) -0.0001 estimate D2E/DX2 ! ! D6 D(4,2,3,8) 120.1511 estimate D2E/DX2 ! ! D7 D(6,2,3,5) -120.1512 estimate D2E/DX2 ! ! D8 D(6,2,3,8) 0.0 estimate D2E/DX2 ! ! D9 D(3,2,6,1) 0.0 estimate D2E/DX2 ! ! D10 D(3,2,6,7) -180.0 estimate D2E/DX2 ! ! D11 D(4,2,6,1) -120.3722 estimate D2E/DX2 ! ! D12 D(4,2,6,7) 59.6278 estimate D2E/DX2 ! ! D13 D(2,3,8,1) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,8,9) 180.0 estimate D2E/DX2 ! ! D15 D(5,3,8,1) 120.3722 estimate D2E/DX2 ! ! D16 D(5,3,8,9) -59.6278 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 8 0 2.297423 0.510597 0.000000 2 6 0 1.622859 2.820154 -0.000001 3 6 0 0.371508 1.952796 -0.000001 4 1 0 1.654248 3.479345 -0.901905 5 1 0 -0.256771 2.154749 -0.901905 6 6 0 2.799414 1.849987 0.000000 7 8 0 3.998084 2.113612 0.000001 8 6 0 0.867052 0.510597 0.000000 9 8 0 0.199519 -0.519309 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.406053 0.000000 3 C 2.406052 1.522560 0.000000 4 H 3.168686 1.117564 2.188425 0.000000 5 H 3.168687 2.188425 1.117564 2.325199 0.000000 6 C 1.430371 1.524961 2.430082 2.186240 3.201028 7 O 2.337072 2.478083 3.630139 2.858710 4.349588 8 C 1.430371 2.430082 1.524960 3.201027 2.186240 9 O 2.337072 3.630139 2.478081 4.349587 2.858710 6 7 8 9 6 C 0.000000 7 O 1.227317 0.000000 8 C 2.351167 3.517530 0.000000 9 O 3.517530 4.621836 1.227317 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 8 0 0.000000 -0.966855 0.043751 2 6 0 -0.761280 1.307824 -0.144343 3 6 0 0.761281 1.307822 -0.144343 4 1 0 -1.162599 1.904257 0.711319 5 1 0 1.162600 1.904257 0.711319 6 6 0 -1.175584 -0.154787 -0.023400 7 8 0 -2.310918 -0.619381 0.015017 8 6 0 1.175584 -0.154788 -0.023400 9 8 0 2.310918 -0.619381 0.015017 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5156354 2.2755818 1.7030324 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 265.8270168162 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 2.56D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18895077. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -377.089223152 A.U. after 16 cycles NFock= 16 Conv=0.65D-09 -V/T= 2.0055 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.66635 -20.61208 -20.61208 -11.44897 -11.44894 Alpha occ. eigenvalues -- -11.35050 -11.34971 -1.49448 -1.42790 -1.38423 Alpha occ. eigenvalues -- -1.11555 -0.96282 -0.84619 -0.80358 -0.71737 Alpha occ. eigenvalues -- -0.68444 -0.68383 -0.63316 -0.63010 -0.60467 Alpha occ. eigenvalues -- -0.56438 -0.50388 -0.49357 -0.47836 -0.41208 Alpha virt. eigenvalues -- -0.03920 0.14715 0.15144 0.21772 0.28570 Alpha virt. eigenvalues -- 0.29736 0.31558 0.36754 0.44039 0.46780 Alpha virt. eigenvalues -- 0.48136 0.59091 0.67546 0.69042 0.70915 Alpha virt. eigenvalues -- 0.75070 0.77012 0.79061 0.80298 0.80506 Alpha virt. eigenvalues -- 0.86114 0.87777 0.89007 0.93436 0.96768 Alpha virt. eigenvalues -- 1.02616 1.06514 1.09087 1.10455 1.14521 Alpha virt. eigenvalues -- 1.20229 1.21112 1.25603 1.28917 1.29953 Alpha virt. eigenvalues -- 1.32529 1.37430 1.44285 1.58140 1.61732 Alpha virt. eigenvalues -- 1.66254 1.67218 1.70080 1.76934 1.85142 Alpha virt. eigenvalues -- 1.93773 1.97170 1.97979 2.00362 2.00619 Alpha virt. eigenvalues -- 2.03075 2.03462 2.04979 2.09575 2.11132 Alpha virt. eigenvalues -- 2.19434 2.22107 2.25181 2.29064 2.32599 Alpha virt. eigenvalues -- 2.41713 2.49646 2.51868 2.59696 2.72309 Alpha virt. eigenvalues -- 2.73959 2.77143 2.89427 2.91633 2.94805 Alpha virt. eigenvalues -- 2.96404 3.01815 3.06516 3.25951 3.28476 Alpha virt. eigenvalues -- 3.38923 3.49662 4.31746 4.35625 4.39361 Alpha virt. eigenvalues -- 4.49866 4.73392 4.77480 5.12388 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.454968 -0.091102 -0.091102 0.002518 0.002518 0.228845 2 C -0.091102 5.285952 0.470413 0.366832 -0.034590 0.340673 3 C -0.091102 0.470413 5.285953 -0.034590 0.366832 -0.046397 4 H 0.002518 0.366832 -0.034590 0.433617 -0.000609 -0.032310 5 H 0.002518 -0.034590 0.366832 -0.000609 0.433617 0.003444 6 C 0.228845 0.340673 -0.046397 -0.032310 0.003444 4.152442 7 O -0.048692 -0.059757 0.002782 0.000679 -0.000049 0.578909 8 C 0.228846 -0.046397 0.340673 0.003444 -0.032310 -0.025194 9 O -0.048692 0.002782 -0.059757 -0.000049 0.000679 -0.000145 7 8 9 1 O -0.048692 0.228846 -0.048692 2 C -0.059757 -0.046397 0.002782 3 C 0.002782 0.340673 -0.059757 4 H 0.000679 0.003444 -0.000049 5 H -0.000049 -0.032310 0.000679 6 C 0.578909 -0.025194 -0.000145 7 O 8.032630 -0.000145 -0.000013 8 C -0.000145 4.152441 0.578909 9 O -0.000013 0.578909 8.032630 Mulliken charges: 1 1 O -0.638106 2 C -0.234806 3 C -0.234806 4 H 0.260470 5 H 0.260470 6 C 0.799733 7 O -0.506343 8 C 0.799733 9 O -0.506343 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.638106 2 C 0.025664 3 C 0.025663 6 C 0.799733 7 O -0.506343 8 C 0.799733 9 O -0.506343 Electronic spatial extent (au): = 647.0524 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 4.3773 Z= 1.0256 Tot= 4.4958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.8167 YY= -39.0063 ZZ= -36.6400 XY= 0.0000 XZ= 0.0000 YZ= 3.1028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.3290 YY= 3.4813 ZZ= 5.8477 XY= 0.0000 XZ= 0.0000 YZ= 3.1028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.1014 ZZZ= 3.1730 XYY= 0.0000 XXY= 9.8758 XXZ= 1.9892 XZZ= 0.0000 YZZ= -2.4204 YYZ= 6.0302 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -618.5693 YYYY= -229.2353 ZZZZ= -37.7845 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 14.5043 ZZZX= 0.0000 ZZZY= 5.6364 XXYY= -127.7948 XXZZ= -88.2488 YYZZ= -42.7105 XXYZ= 5.6180 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.658270168162D+02 E-N=-1.416987688335D+03 KE= 3.750136191335D+02 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 8 -0.029877781 0.043104956 0.003441713 2 6 -0.103149681 -0.113817481 -0.070431237 3 6 0.142777854 0.056645453 -0.070431615 4 1 0.000441967 0.015628716 0.045328961 5 1 -0.014789500 0.005070793 0.045329270 6 6 0.063460885 -0.005302465 0.030111496 7 8 -0.105822627 -0.028969102 -0.006730038 8 6 -0.017306381 -0.061285578 0.030111489 9 8 0.064265264 0.088924708 -0.006730040 ------------------------------------------------------------------- Cartesian Forces: Max 0.142777854 RMS 0.060418502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.141228117 RMS 0.039307994 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 --- 0.00474 0.00655 0.00724 0.00974 0.03638 Eigenvalues --- 0.03742 0.08657 0.10730 0.23920 0.24897 Eigenvalues --- 0.25000 0.25000 0.29045 0.29566 0.29938 Eigenvalues --- 0.31812 0.31812 0.39522 0.40146 0.92213 Eigenvalues --- 0.92213 RFO step: Lambda=-1.21704269D-01 EMin= 4.73992668D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.648 Iteration 1 RMS(Cart)= 0.05391923 RMS(Int)= 0.00447289 Iteration 2 RMS(Cart)= 0.00583662 RMS(Int)= 0.00134714 Iteration 3 RMS(Cart)= 0.00000817 RMS(Int)= 0.00134711 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00134711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70301 -0.05888 0.00000 -0.07054 -0.07116 2.63184 R2 2.70301 -0.05888 0.00000 -0.07054 -0.07117 2.63184 R3 2.87722 -0.14123 0.00000 -0.21842 -0.21765 2.65958 R4 2.11189 -0.02735 0.00000 -0.04030 -0.04030 2.07159 R5 2.88176 -0.02159 0.00000 -0.03382 -0.03360 2.84816 R6 2.11189 -0.02735 0.00000 -0.04030 -0.04030 2.07159 R7 2.88176 -0.02159 0.00000 -0.03381 -0.03359 2.84816 R8 2.31929 -0.10958 0.00000 -0.06803 -0.06803 2.25126 R9 2.31929 -0.10958 0.00000 -0.06803 -0.06803 2.25126 A1 1.92938 -0.01514 0.00000 -0.02764 -0.02828 1.90110 A2 1.93810 0.00987 0.00000 0.05052 0.04642 1.98452 A3 1.84594 0.00593 0.00000 0.01412 0.01391 1.85984 A4 1.93220 0.01834 0.00000 0.07103 0.06773 1.99993 A5 1.93810 0.00987 0.00000 0.05052 0.04642 1.98452 A6 1.84594 0.00593 0.00000 0.01411 0.01391 1.85984 A7 1.93220 0.01834 0.00000 0.07103 0.06773 1.99993 A8 1.90176 0.00165 0.00000 -0.00030 0.00008 1.90184 A9 2.14587 -0.00727 0.00000 -0.01110 -0.01129 2.13458 A10 2.23556 0.00563 0.00000 0.01139 0.01121 2.24676 A11 1.90176 0.00165 0.00000 -0.00030 0.00008 1.90184 A12 2.14587 -0.00727 0.00000 -0.01110 -0.01129 2.13458 A13 2.23556 0.00563 0.00000 0.01139 0.01121 2.24676 D1 0.00000 -0.00575 0.00000 -0.02292 -0.02322 -0.02322 D2 3.14159 -0.00608 0.00000 -0.02131 -0.02181 3.11979 D3 0.00000 0.00575 0.00000 0.02292 0.02322 0.02322 D4 -3.14159 0.00608 0.00000 0.02131 0.02181 -3.11979 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.09703 0.03113 0.00000 0.12193 0.12310 2.22013 D7 -2.09703 -0.03113 0.00000 -0.12193 -0.12310 -2.22013 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00341 0.00000 0.01357 0.01408 0.01408 D10 -3.14159 0.00376 0.00000 0.01185 0.01255 -3.12904 D11 -2.10089 -0.02210 0.00000 -0.09463 -0.09598 -2.19687 D12 1.04070 -0.02175 0.00000 -0.09635 -0.09750 0.94320 D13 0.00000 -0.00341 0.00000 -0.01357 -0.01408 -0.01408 D14 3.14159 -0.00376 0.00000 -0.01185 -0.01255 3.12904 D15 2.10089 0.02210 0.00000 0.09463 0.09598 2.19687 D16 -1.04070 0.02175 0.00000 0.09635 0.09750 -0.94320 Item Value Threshold Converged? Maximum Force 0.141228 0.000015 NO RMS Force 0.039308 0.000010 NO Maximum Displacement 0.127205 0.000060 NO RMS Displacement 0.056360 0.000040 NO Predicted change in Energy=-6.304946D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.298048 0.509696 0.003604 2 6 0 1.592730 2.762534 -0.051345 3 6 0 0.436037 1.960787 -0.051345 4 1 0 1.624227 3.490722 -0.870179 5 1 0 -0.256888 2.186853 -0.870178 6 6 0 2.768354 1.820572 -0.004248 7 8 0 3.930770 2.080059 0.022064 8 6 0 0.905497 0.529359 -0.004248 9 8 0 0.254563 -0.468053 0.022064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.361307 0.000000 3 C 2.361307 1.407387 0.000000 4 H 3.178686 1.096238 2.103089 0.000000 5 H 3.178687 2.103089 1.096238 2.288813 0.000000 6 C 1.392712 1.507183 2.337003 2.201877 3.167978 7 O 2.265427 2.436717 3.497538 2.847140 4.282987 8 C 1.392712 2.337003 1.507182 3.167978 2.201877 9 O 2.265428 3.497538 2.436716 4.282987 2.847140 6 7 8 9 6 C 0.000000 7 O 1.191317 0.000000 8 C 2.266599 3.399653 0.000000 9 O 3.399653 4.472960 1.191317 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 8 0 0.000000 -0.962934 0.060061 2 6 0 -0.703693 1.283200 -0.128274 3 6 0 0.703694 1.283199 -0.128274 4 1 0 -1.144406 1.948640 0.623190 5 1 0 1.144407 1.948641 0.623190 6 6 0 -1.133299 -0.157351 -0.019412 7 8 0 -2.236480 -0.606500 0.002835 8 6 0 1.133299 -0.157351 -0.019412 9 8 0 2.236480 -0.606500 0.002835 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6988860 2.4473139 1.8071647 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 273.4893255667 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 2.16D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002441 0.000000 0.000000 Ang= 0.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18895645. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -377.152916899 A.U. after 15 cycles NFock= 15 Conv=0.44D-09 -V/T= 2.0034 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 8 -0.022090140 0.031869664 0.003785828 2 6 -0.064241751 -0.073360211 -0.057402616 3 6 0.091239373 0.034410480 -0.057402811 4 1 0.005146468 0.017799115 0.035851138 5 1 -0.018472992 0.001427307 0.035851277 6 6 0.032723074 -0.004020444 0.027143193 7 8 -0.041450840 -0.011019807 -0.007484607 8 6 -0.007719400 -0.032052921 0.027143208 9 8 0.024866207 0.034946817 -0.007484611 ------------------------------------------------------------------- Cartesian Forces: Max 0.091239373 RMS 0.037427193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073904324 RMS 0.020222077 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= -6.37D-02 DEPred=-6.30D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.97D-01 DXNew= 5.0454D-01 1.1922D+00 Trust test= 1.01D+00 RLast= 3.97D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00471 0.00652 0.00720 0.00960 0.02883 Eigenvalues --- 0.03041 0.09337 0.11489 0.23609 0.24019 Eigenvalues --- 0.25000 0.25031 0.28954 0.29774 0.31488 Eigenvalues --- 0.31812 0.32232 0.39736 0.40037 0.92213 Eigenvalues --- 0.94713 RFO step: Lambda=-2.24516766D-02 EMin= 4.71326058D-03 Quartic linear search produced a step of 0.94074. Iteration 1 RMS(Cart)= 0.07181131 RMS(Int)= 0.04611473 Iteration 2 RMS(Cart)= 0.02674685 RMS(Int)= 0.01238801 Iteration 3 RMS(Cart)= 0.00173093 RMS(Int)= 0.01226472 Iteration 4 RMS(Cart)= 0.00001009 RMS(Int)= 0.01226471 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.01226471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63184 -0.02921 -0.06695 0.01155 -0.06174 2.57010 R2 2.63184 -0.02921 -0.06695 0.01155 -0.06174 2.57010 R3 2.65958 -0.07390 -0.20475 -0.00036 -0.19740 2.46218 R4 2.07159 -0.01481 -0.03791 -0.00143 -0.03934 2.03225 R5 2.84816 -0.00902 -0.03160 0.01177 -0.01742 2.83074 R6 2.07159 -0.01481 -0.03791 -0.00143 -0.03934 2.03225 R7 2.84816 -0.00902 -0.03160 0.01177 -0.01742 2.83074 R8 2.25126 -0.04301 -0.06400 0.02011 -0.04389 2.20738 R9 2.25126 -0.04301 -0.06400 0.02011 -0.04389 2.20738 A1 1.90110 0.00011 -0.02661 0.06447 0.03414 1.93524 A2 1.98452 0.01073 0.04367 0.14772 0.15791 2.14243 A3 1.85984 0.00580 0.01308 0.02034 0.02910 1.88895 A4 1.99993 0.01023 0.06372 0.05947 0.08625 2.08618 A5 1.98452 0.01073 0.04367 0.14772 0.15791 2.14243 A6 1.85984 0.00580 0.01308 0.02034 0.02910 1.88895 A7 1.99993 0.01023 0.06372 0.05947 0.08625 2.08618 A8 1.90184 -0.00593 0.00008 -0.05298 -0.04770 1.85414 A9 2.13458 0.00120 -0.01062 0.03833 0.02511 2.15969 A10 2.24676 0.00473 0.01054 0.01465 0.02259 2.26935 A11 1.90184 -0.00593 0.00008 -0.05298 -0.04770 1.85414 A12 2.13458 0.00120 -0.01062 0.03833 0.02511 2.15969 A13 2.24676 0.00473 0.01054 0.01465 0.02259 2.26935 D1 -0.02322 -0.00556 -0.02184 -0.03032 -0.05336 -0.07658 D2 3.11979 -0.00636 -0.02051 -0.03256 -0.05482 3.06497 D3 0.02322 0.00556 0.02184 0.03032 0.05336 0.07658 D4 -3.11979 0.00636 0.02051 0.03256 0.05482 -3.06497 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.22013 0.02539 0.11580 0.19756 0.32772 2.54785 D7 -2.22013 -0.02539 -0.11580 -0.19756 -0.32772 -2.54785 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.01408 0.00340 0.01324 0.01783 0.03163 0.04571 D10 -3.12904 0.00425 0.01181 0.02028 0.03320 -3.09584 D11 -2.19687 -0.02253 -0.09029 -0.23409 -0.32767 -2.52454 D12 0.94320 -0.02167 -0.09173 -0.23164 -0.32610 0.61710 D13 -0.01408 -0.00340 -0.01324 -0.01783 -0.03163 -0.04571 D14 3.12904 -0.00425 -0.01181 -0.02028 -0.03320 3.09584 D15 2.19687 0.02253 0.09029 0.23409 0.32767 2.52454 D16 -0.94320 0.02167 0.09173 0.23164 0.32610 -0.61710 Item Value Threshold Converged? Maximum Force 0.073904 0.000015 NO RMS Force 0.020222 0.000010 NO Maximum Displacement 0.258382 0.000060 NO RMS Displacement 0.094574 0.000040 NO Predicted change in Energy=-6.103322D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.286445 0.526435 0.016132 2 6 0 1.578128 2.691918 -0.188075 3 6 0 0.507286 1.949678 -0.188075 4 1 0 1.666986 3.585030 -0.780510 5 1 0 -0.360204 2.179912 -0.780510 6 6 0 2.767886 1.797977 -0.017080 7 8 0 3.901196 2.065265 0.075694 8 6 0 0.926819 0.521867 -0.017080 9 8 0 0.278795 -0.445552 0.075694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.287516 0.000000 3 C 2.287516 1.302928 0.000000 4 H 3.220773 1.075419 2.090516 0.000000 5 H 3.220773 2.090516 1.075419 2.466547 0.000000 6 C 1.360040 1.497963 2.272128 2.233465 3.242475 7 O 2.231360 2.420519 3.406106 2.834514 4.348075 8 C 1.360040 2.272128 1.497963 3.242475 2.233465 9 O 2.231360 3.406106 2.420519 4.348075 2.834514 6 7 8 9 6 C 0.000000 7 O 1.168093 0.000000 8 C 2.240086 3.352254 0.000000 9 O 3.352254 4.407492 1.168093 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 8 0 0.000000 -0.932305 0.089512 2 6 0 -0.651464 1.253981 -0.079246 3 6 0 0.651464 1.253981 -0.079246 4 1 0 -1.233273 2.027904 0.388798 5 1 0 1.233273 2.027905 0.388798 6 6 0 -1.120043 -0.167042 -0.008386 7 8 0 -2.203746 -0.602540 -0.027632 8 6 0 1.120043 -0.167042 -0.008386 9 8 0 2.203746 -0.602540 -0.027632 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9559683 2.5359499 1.8662173 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 278.9985032022 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.70D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003294 0.000000 0.000000 Ang= 0.38 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18895853. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -377.204569914 A.U. after 16 cycles NFock= 16 Conv=0.32D-09 -V/T= 2.0016 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 8 0.004303724 -0.006209022 0.006969442 2 6 0.020703004 0.002341967 -0.034695827 3 6 -0.009458810 -0.018564034 -0.034695822 4 1 0.002423396 0.011739355 0.021356127 5 1 -0.011843169 0.001850625 0.021356119 6 6 -0.012881376 0.002727052 0.014066001 7 8 0.007307218 -0.000046300 -0.004211013 8 6 0.001967137 0.013019033 0.014065983 9 8 -0.002521124 -0.006858677 -0.004211010 ------------------------------------------------------------------- Cartesian Forces: Max 0.034695827 RMS 0.014227873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024666259 RMS 0.007529839 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= -5.17D-02 DEPred=-6.10D-02 R= 8.46D-01 TightC=F SS= 1.41D+00 RLast= 8.87D-01 DXNew= 8.4853D-01 2.6609D+00 Trust test= 8.46D-01 RLast= 8.87D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00469 0.00659 0.00721 0.00952 0.01426 Eigenvalues --- 0.02106 0.12118 0.13303 0.22966 0.24980 Eigenvalues --- 0.25000 0.26247 0.28884 0.29999 0.31482 Eigenvalues --- 0.31812 0.35999 0.39996 0.42741 0.92213 Eigenvalues --- 0.95078 RFO step: Lambda=-2.77806342D-02 EMin= 4.68706708D-03 Quartic linear search produced a step of 0.39440. Iteration 1 RMS(Cart)= 0.07071481 RMS(Int)= 0.06044405 Iteration 2 RMS(Cart)= 0.03331337 RMS(Int)= 0.01538523 Iteration 3 RMS(Cart)= 0.00252454 RMS(Int)= 0.01516315 Iteration 4 RMS(Cart)= 0.00002032 RMS(Int)= 0.01516313 Iteration 5 RMS(Cart)= 0.00000037 RMS(Int)= 0.01516313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57010 0.00166 -0.02435 0.03814 0.00543 2.57553 R2 2.57010 0.00166 -0.02435 0.03814 0.00543 2.57553 R3 2.46218 0.02467 -0.07785 0.17161 0.10393 2.56610 R4 2.03225 -0.00182 -0.01552 0.01162 -0.00390 2.02835 R5 2.83074 -0.00073 -0.00687 0.00257 -0.00130 2.82944 R6 2.03225 -0.00182 -0.01552 0.01162 -0.00390 2.02835 R7 2.83074 -0.00073 -0.00687 0.00257 -0.00130 2.82944 R8 2.20738 0.00674 -0.01731 0.02759 0.01029 2.21766 R9 2.20738 0.00674 -0.01731 0.02759 0.01029 2.21766 A1 1.93524 -0.00145 0.01346 -0.01617 -0.00648 1.92876 A2 2.14243 0.00806 0.06228 0.07991 0.09910 2.24153 A3 1.88895 -0.00439 0.01148 -0.02492 -0.01922 1.86972 A4 2.08618 0.00449 0.03402 0.07513 0.06340 2.14957 A5 2.14243 0.00806 0.06228 0.07991 0.09910 2.24153 A6 1.88895 -0.00439 0.01148 -0.02492 -0.01922 1.86972 A7 2.08618 0.00449 0.03402 0.07513 0.06340 2.14957 A8 1.85414 0.00503 -0.01881 0.03328 0.02177 1.87592 A9 2.15969 -0.00398 0.00990 -0.02326 -0.01703 2.14267 A10 2.26935 -0.00106 0.00891 -0.01002 -0.00480 2.26455 A11 1.85414 0.00503 -0.01881 0.03328 0.02177 1.87592 A12 2.15969 -0.00398 0.00990 -0.02326 -0.01703 2.14267 A13 2.26935 -0.00106 0.00891 -0.01002 -0.00480 2.26455 D1 -0.07658 -0.00188 -0.02105 0.00612 -0.01473 -0.09131 D2 3.06497 -0.00279 -0.02162 -0.00385 -0.02464 3.04033 D3 0.07658 0.00188 0.02105 -0.00612 0.01473 0.09131 D4 -3.06497 0.00279 0.02162 0.00385 0.02464 -3.04033 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.54785 0.01399 0.12925 0.22867 0.37049 2.91834 D7 -2.54785 -0.01399 -0.12925 -0.22867 -0.37049 -2.91834 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.04571 0.00110 0.01247 -0.00349 0.00870 0.05440 D10 -3.09584 0.00209 0.01310 0.00734 0.01954 -3.07630 D11 -2.52454 -0.01392 -0.12923 -0.22696 -0.35395 -2.87849 D12 0.61710 -0.01293 -0.12861 -0.21613 -0.34311 0.27399 D13 -0.04571 -0.00110 -0.01247 0.00349 -0.00870 -0.05440 D14 3.09584 -0.00209 -0.01310 -0.00734 -0.01954 3.07630 D15 2.52454 0.01392 0.12923 0.22696 0.35395 2.87849 D16 -0.61710 0.01293 0.12861 0.21613 0.34311 -0.27399 Item Value Threshold Converged? Maximum Force 0.024666 0.000015 NO RMS Force 0.007530 0.000010 NO Maximum Displacement 0.272210 0.000060 NO RMS Displacement 0.097311 0.000040 NO Predicted change in Energy=-2.830992D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.292916 0.517098 0.059558 2 6 0 1.614476 2.687748 -0.332122 3 6 0 0.498434 1.914179 -0.332122 4 1 0 1.728175 3.694840 -0.685577 5 1 0 -0.484503 2.161153 -0.685577 6 6 0 2.773989 1.788921 -0.033015 7 8 0 3.907545 2.051829 0.119029 8 6 0 0.933157 0.512974 -0.033015 9 8 0 0.289148 -0.456212 0.119030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.307686 0.000000 3 C 2.307686 1.357924 0.000000 4 H 3.312431 1.073356 2.192703 0.000000 5 H 3.312431 2.192703 1.073356 2.692238 0.000000 6 C 1.362914 1.497273 2.298544 2.269822 3.343975 7 O 2.228444 2.422002 3.441587 2.845440 4.466478 8 C 1.362914 2.298544 1.497273 3.343975 2.269822 9 O 2.228444 3.441587 2.422002 4.466479 2.845440 6 7 8 9 6 C 0.000000 7 O 1.173536 0.000000 8 C 2.239800 3.352339 0.000000 9 O 3.352339 4.402621 1.173536 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 8 0 0.000000 -0.936978 0.089569 2 6 0 -0.678962 1.265573 -0.025294 3 6 0 0.678962 1.265573 -0.025293 4 1 0 -1.346119 2.089101 0.144397 5 1 0 1.346119 2.089102 0.144397 6 6 0 -1.119900 -0.165013 0.003389 7 8 0 -2.201311 -0.618068 -0.046406 8 6 0 1.119900 -0.165013 0.003389 9 8 0 2.201311 -0.618068 -0.046406 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8080039 2.5258761 1.8456897 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 277.2440667770 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.36D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000759 0.000000 0.000000 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18895695. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -377.224122993 A.U. after 15 cycles NFock= 15 Conv=0.90D-09 -V/T= 2.0023 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 8 -0.002877786 0.004151821 0.004533061 2 6 -0.036409075 -0.033204992 -0.012562274 3 6 0.043870758 0.022439955 -0.012562319 4 1 0.000303658 0.000679187 0.009302921 5 1 -0.000742560 -0.000046011 0.009302943 6 6 -0.001293423 0.001084925 0.004386259 7 8 -0.002763325 0.000529746 -0.003393444 8 6 -0.000562006 0.001591900 0.004386331 9 8 0.000473759 0.002773469 -0.003393478 ------------------------------------------------------------------- Cartesian Forces: Max 0.043870758 RMS 0.014240419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045818221 RMS 0.008171202 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= -1.96D-02 DEPred=-2.83D-02 R= 6.91D-01 TightC=F SS= 1.41D+00 RLast= 8.97D-01 DXNew= 1.4270D+00 2.6904D+00 Trust test= 6.91D-01 RLast= 8.97D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00468 0.00610 0.00662 0.00718 0.00984 Eigenvalues --- 0.02664 0.15063 0.15227 0.22760 0.24985 Eigenvalues --- 0.24998 0.26098 0.28869 0.29979 0.31175 Eigenvalues --- 0.31812 0.36511 0.39984 0.56181 0.92213 Eigenvalues --- 0.96930 RFO step: Lambda=-1.03754506D-02 EMin= 4.68109570D-03 Quartic linear search produced a step of 0.19002. Iteration 1 RMS(Cart)= 0.04645521 RMS(Int)= 0.00654262 Iteration 2 RMS(Cart)= 0.00379845 RMS(Int)= 0.00443189 Iteration 3 RMS(Cart)= 0.00001935 RMS(Int)= 0.00443182 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00443182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57553 -0.00522 0.00103 -0.00334 -0.00484 2.57069 R2 2.57553 -0.00522 0.00103 -0.00334 -0.00484 2.57069 R3 2.56610 -0.04582 0.01975 -0.10946 -0.08660 2.47950 R4 2.02835 -0.00239 -0.00074 -0.00386 -0.00460 2.02375 R5 2.82944 -0.00441 -0.00025 -0.01048 -0.00978 2.81965 R6 2.02835 -0.00239 -0.00074 -0.00386 -0.00460 2.02375 R7 2.82944 -0.00441 -0.00025 -0.01048 -0.00978 2.81965 R8 2.21766 -0.00299 0.00195 0.00386 0.00581 2.22348 R9 2.21766 -0.00299 0.00195 0.00386 0.00581 2.22348 A1 1.92876 -0.00722 -0.00123 -0.01443 -0.01808 1.91068 A2 2.24153 -0.00086 0.01883 0.02300 0.02941 2.27094 A3 1.86972 0.00541 -0.00365 0.01645 0.01073 1.88045 A4 2.14957 -0.00343 0.01205 -0.01801 -0.01868 2.13089 A5 2.24153 -0.00086 0.01883 0.02300 0.02941 2.27094 A6 1.86972 0.00541 -0.00365 0.01645 0.01073 1.88045 A7 2.14957 -0.00343 0.01205 -0.01801 -0.01868 2.13089 A8 1.87592 -0.00178 0.00414 -0.00486 0.00066 1.87658 A9 2.14267 0.00265 -0.00324 0.01134 0.00732 2.14999 A10 2.26455 -0.00088 -0.00091 -0.00668 -0.00841 2.25614 A11 1.87592 -0.00178 0.00414 -0.00486 0.00066 1.87658 A12 2.14267 0.00265 -0.00324 0.01134 0.00732 2.14999 A13 2.26455 -0.00088 -0.00091 -0.00668 -0.00841 2.25614 D1 -0.09131 0.00070 -0.00280 0.08515 0.08284 -0.00846 D2 3.04033 0.00032 -0.00468 0.06624 0.06217 3.10250 D3 0.09131 -0.00070 0.00280 -0.08515 -0.08284 0.00846 D4 -3.04033 -0.00032 0.00468 -0.06624 -0.06217 -3.10250 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.91834 0.00522 0.07040 0.10271 0.17764 3.09598 D7 -2.91834 -0.00522 -0.07040 -0.10271 -0.17764 -3.09597 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.05440 -0.00004 0.00165 -0.04980 -0.04927 0.00513 D10 -3.07630 0.00035 0.00371 -0.02926 -0.02705 -3.10335 D11 -2.87849 -0.00524 -0.06726 -0.15196 -0.21679 -3.09529 D12 0.27399 -0.00485 -0.06520 -0.13142 -0.19457 0.07941 D13 -0.05440 0.00004 -0.00165 0.04980 0.04927 -0.00513 D14 3.07630 -0.00035 -0.00371 0.02926 0.02705 3.10335 D15 2.87849 0.00524 0.06726 0.15196 0.21679 3.09529 D16 -0.27399 0.00485 0.06520 0.13142 0.19457 -0.07941 Item Value Threshold Converged? Maximum Force 0.045818 0.000015 NO RMS Force 0.008171 0.000010 NO Maximum Displacement 0.156288 0.000060 NO RMS Displacement 0.048232 0.000040 NO Predicted change in Energy=-6.131513D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.288328 0.523719 0.142262 2 6 0 1.608171 2.656622 -0.393545 3 6 0 0.529793 1.909159 -0.393546 4 1 0 1.728741 3.693946 -0.630810 5 1 0 -0.483865 2.160309 -0.630810 6 6 0 2.766615 1.783477 -0.044292 7 8 0 3.899304 2.069592 0.095611 8 6 0 0.940842 0.517968 -0.044292 9 8 0 0.275407 -0.442262 0.095612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.301951 0.000000 3 C 2.301951 1.312097 0.000000 4 H 3.310758 1.070922 2.163154 0.000000 5 H 3.310758 2.163154 1.070922 2.692149 0.000000 6 C 1.360350 1.492097 2.267410 2.251905 3.324399 7 O 2.233192 2.415196 3.408609 2.806699 4.443882 8 C 1.360350 2.267410 1.492097 3.324399 2.251906 9 O 2.233192 3.408609 2.415196 4.443882 2.806699 6 7 8 9 6 C 0.000000 7 O 1.176613 0.000000 8 C 2.221477 3.343592 0.000000 9 O 3.343592 4.409313 1.176613 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 8 0 0.000000 -0.951902 0.025459 2 6 0 -0.656048 1.254376 -0.004879 3 6 0 0.656048 1.254376 -0.004878 4 1 0 -1.346075 2.072863 0.023685 5 1 0 1.346075 2.072863 0.023686 6 6 0 -1.110739 -0.166672 0.010375 7 8 0 -2.204656 -0.598935 -0.019812 8 6 0 1.110739 -0.166672 0.010375 9 8 0 2.204656 -0.598935 -0.019813 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9311005 2.5382476 1.8582429 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 278.4356832739 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.09D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000434 0.000000 0.000000 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18895781. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -377.229747395 A.U. after 14 cycles NFock= 14 Conv=0.81D-09 -V/T= 2.0019 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 8 -0.002109211 0.003042971 -0.002436236 2 6 0.006792799 0.001908896 -0.003819070 3 6 -0.004171462 -0.005690776 -0.003818971 4 1 -0.000186688 0.000194834 0.002006168 5 1 -0.000116891 0.000243183 0.002006186 6 6 0.009195903 0.003372616 0.006344176 7 8 -0.008059816 -0.002362415 -0.003313153 8 6 -0.006385394 -0.007427376 0.006344007 9 8 0.005040759 0.006718066 -0.003313106 ------------------------------------------------------------------- Cartesian Forces: Max 0.009195903 RMS 0.004682477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008727342 RMS 0.002530134 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 4 5 DE= -5.62D-03 DEPred=-6.13D-03 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 5.21D-01 DXNew= 2.4000D+00 1.5637D+00 Trust test= 9.17D-01 RLast= 5.21D-01 DXMaxT set to 1.56D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00458 0.00492 0.00619 0.00727 0.01149 Eigenvalues --- 0.02469 0.15315 0.15968 0.22717 0.24984 Eigenvalues --- 0.25025 0.26145 0.28865 0.29942 0.31182 Eigenvalues --- 0.31812 0.37036 0.39965 0.61964 0.92213 Eigenvalues --- 0.95377 RFO step: Lambda=-1.99894886D-03 EMin= 4.57909540D-03 Quartic linear search produced a step of 0.04180. Iteration 1 RMS(Cart)= 0.04192747 RMS(Int)= 0.00481467 Iteration 2 RMS(Cart)= 0.00324363 RMS(Int)= 0.00298323 Iteration 3 RMS(Cart)= 0.00000959 RMS(Int)= 0.00298321 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00298321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57069 -0.00019 -0.00020 -0.00191 -0.00189 2.56880 R2 2.57069 -0.00019 -0.00020 -0.00191 -0.00189 2.56880 R3 2.47950 0.00689 -0.00362 0.00519 0.00129 2.48080 R4 2.02375 -0.00028 -0.00019 -0.00156 -0.00175 2.02199 R5 2.81965 -0.00137 -0.00041 -0.00629 -0.00678 2.81287 R6 2.02375 -0.00028 -0.00019 -0.00156 -0.00175 2.02199 R7 2.81965 -0.00137 -0.00041 -0.00629 -0.00679 2.81287 R8 2.22348 -0.00873 0.00024 -0.00857 -0.00833 2.21515 R9 2.22348 -0.00873 0.00024 -0.00857 -0.00833 2.21515 A1 1.91068 0.00360 -0.00076 0.00813 0.01086 1.92154 A2 2.27094 0.00022 0.00123 0.00542 0.00542 2.27636 A3 1.88045 -0.00019 0.00045 0.00142 0.00295 1.88341 A4 2.13089 0.00000 -0.00078 -0.00546 -0.00748 2.12342 A5 2.27094 0.00022 0.00123 0.00542 0.00542 2.27636 A6 1.88045 -0.00019 0.00045 0.00142 0.00295 1.88341 A7 2.13089 0.00000 -0.00078 -0.00546 -0.00748 2.12342 A8 1.87658 -0.00162 0.00003 -0.00592 -0.01092 1.86565 A9 2.14999 0.00103 0.00031 0.00878 0.00088 2.15087 A10 2.25614 0.00064 -0.00035 0.00358 -0.00481 2.25133 A11 1.87658 -0.00162 0.00003 -0.00592 -0.01092 1.86565 A12 2.14999 0.00103 0.00031 0.00878 0.00088 2.15087 A13 2.25614 0.00064 -0.00035 0.00358 -0.00481 2.25133 D1 -0.00846 -0.00110 0.00346 -0.08944 -0.08581 -0.09428 D2 3.10250 0.00064 0.00260 0.11455 0.11707 -3.06361 D3 0.00846 0.00110 -0.00346 0.08944 0.08581 0.09428 D4 -3.10250 -0.00064 -0.00260 -0.11455 -0.11706 3.06362 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.09598 0.00097 0.00743 0.03484 0.04267 3.13865 D7 -3.09597 -0.00097 -0.00743 -0.03485 -0.04268 -3.13865 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00513 0.00065 -0.00206 0.05419 0.05158 0.05671 D10 -3.10335 -0.00123 -0.00113 -0.16643 -0.16705 3.01278 D11 -3.09529 -0.00023 -0.00906 0.02241 0.01304 -3.08225 D12 0.07941 -0.00212 -0.00813 -0.19821 -0.20559 -0.12618 D13 -0.00513 -0.00065 0.00206 -0.05418 -0.05157 -0.05670 D14 3.10335 0.00123 0.00113 0.16643 0.16705 -3.01279 D15 3.09529 0.00023 0.00906 -0.02241 -0.01303 3.08225 D16 -0.07941 0.00212 0.00813 0.19821 0.20559 0.12617 Item Value Threshold Converged? Maximum Force 0.008727 0.000015 NO RMS Force 0.002530 0.000010 NO Maximum Displacement 0.129868 0.000060 NO RMS Displacement 0.042262 0.000040 NO Predicted change in Energy=-1.183298D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.278505 0.537891 0.170346 2 6 0 1.611066 2.653045 -0.395475 3 6 0 0.532126 1.905193 -0.395474 4 1 0 1.737699 3.688334 -0.634277 5 1 0 -0.481754 2.149952 -0.634274 6 6 0 2.759402 1.799908 0.015784 7 8 0 3.902888 2.057560 0.026889 8 6 0 0.927988 0.530488 0.015782 9 8 0 0.285416 -0.449841 0.026889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.288996 0.000000 3 C 2.288997 1.312781 0.000000 4 H 3.296238 1.069993 2.165647 0.000000 5 H 3.296238 2.165647 1.069993 2.700481 0.000000 6 C 1.359353 1.488507 2.267372 2.243348 3.324184 7 O 2.229034 2.405294 3.400536 2.790091 4.435173 8 C 1.359353 2.267372 1.488507 3.324184 2.243348 9 O 2.229035 3.400536 2.405295 4.435173 2.790091 6 7 8 9 6 C 0.000000 7 O 1.172206 0.000000 8 C 2.228341 3.343965 0.000000 9 O 3.343965 4.401495 1.172206 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 8 0 0.000000 -0.944925 -0.014581 2 6 0 -0.656391 1.247877 0.002095 3 6 0 0.656391 1.247877 0.002093 4 1 0 -1.350240 2.061612 0.038063 5 1 0 1.350240 2.061612 0.038060 6 6 0 -1.114171 -0.167284 -0.056285 7 8 0 -2.200748 -0.595684 0.043175 8 6 0 1.114171 -0.167284 -0.056282 9 8 0 2.200748 -0.595684 0.043175 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9981278 2.5410496 1.8661143 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 279.0136733093 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.10D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18895781. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -377.226626218 A.U. after 14 cycles NFock= 14 Conv=0.90D-09 -V/T= 2.0017 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 8 -0.000186614 0.000269118 0.017644217 2 6 0.002299983 0.006900459 0.008046793 3 6 -0.007268580 0.000267816 0.008046107 4 1 -0.000677630 0.000425482 -0.000918948 5 1 -0.000160589 0.000783835 -0.000919062 6 6 0.002431478 -0.006380403 -0.026053973 7 8 0.000813556 0.002228980 0.010103880 8 6 0.005120938 -0.004515735 -0.026052360 9 8 -0.002372541 0.000020448 0.010103345 ------------------------------------------------------------------- Cartesian Forces: Max 0.026053973 RMS 0.009059258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008245536 RMS 0.003786756 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 4 6 5 DE= 3.12D-03 DEPred=-1.18D-03 R=-2.64D+00 Trust test=-2.64D+00 RLast= 4.39D-01 DXMaxT set to 7.82D-01 ITU= -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00456 0.00495 0.00854 0.00944 0.02237 Eigenvalues --- 0.06450 0.15385 0.16000 0.22698 0.24482 Eigenvalues --- 0.24491 0.25528 0.28861 0.29974 0.31129 Eigenvalues --- 0.31812 0.36768 0.39954 0.58179 0.89309 Eigenvalues --- 0.92213 RFO step: Lambda=-7.03935391D-04 EMin= 4.56335471D-03 Quartic linear search produced a step of -0.80078. Iteration 1 RMS(Cart)= 0.03225057 RMS(Int)= 0.00232770 Iteration 2 RMS(Cart)= 0.00203196 RMS(Int)= 0.00051668 Iteration 3 RMS(Cart)= 0.00000296 RMS(Int)= 0.00051667 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56880 0.00144 0.00151 -0.00110 0.00027 2.56908 R2 2.56880 0.00144 0.00151 -0.00110 0.00027 2.56908 R3 2.48080 0.00517 -0.00104 0.01704 0.01617 2.49697 R4 2.02199 0.00054 0.00140 -0.00113 0.00028 2.02227 R5 2.81287 0.00257 0.00543 -0.00505 0.00044 2.81331 R6 2.02199 0.00054 0.00140 -0.00113 0.00028 2.02227 R7 2.81287 0.00257 0.00543 -0.00505 0.00044 2.81331 R8 2.21515 0.00138 0.00667 -0.01111 -0.00444 2.21070 R9 2.21515 0.00138 0.00667 -0.01111 -0.00444 2.21070 A1 1.92154 -0.00058 -0.00870 0.01539 0.00482 1.92636 A2 2.27636 -0.00039 -0.00434 0.00157 -0.00218 2.27417 A3 1.88341 -0.00098 -0.00236 0.00129 -0.00166 1.88174 A4 2.12342 0.00137 0.00599 -0.00275 0.00383 2.12724 A5 2.27636 -0.00039 -0.00434 0.00157 -0.00218 2.27417 A6 1.88341 -0.00098 -0.00236 0.00129 -0.00166 1.88174 A7 2.12342 0.00137 0.00599 -0.00275 0.00383 2.12724 A8 1.86565 0.00171 0.00875 -0.00626 0.00164 1.86730 A9 2.15087 -0.00119 -0.00071 0.00560 0.00567 2.15654 A10 2.25133 0.00157 0.00385 0.00337 0.00800 2.25933 A11 1.86565 0.00171 0.00875 -0.00626 0.00164 1.86730 A12 2.15087 -0.00119 -0.00071 0.00560 0.00567 2.15654 A13 2.25133 0.00156 0.00385 0.00337 0.00800 2.25933 D1 -0.09428 0.00825 0.06872 0.04984 0.11879 0.02451 D2 -3.06361 -0.00357 -0.09375 0.03458 -0.05903 -3.12265 D3 0.09428 -0.00825 -0.06872 -0.04984 -0.11879 -0.02451 D4 3.06362 0.00357 0.09374 -0.03458 0.05903 3.12265 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13865 0.00046 -0.03417 0.04502 0.01086 -3.13368 D7 -3.13865 -0.00046 0.03417 -0.04502 -0.01085 3.13369 D8 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 D9 0.05671 -0.00495 -0.04130 -0.03053 -0.07141 -0.01470 D10 3.01278 0.00742 0.13377 -0.01388 0.12012 3.13290 D11 -3.08225 -0.00535 -0.01044 -0.07080 -0.08114 3.11979 D12 -0.12618 0.00701 0.16464 -0.05415 0.11038 -0.01579 D13 -0.05670 0.00494 0.04130 0.03052 0.07140 0.01470 D14 -3.01279 -0.00742 -0.13377 0.01388 -0.12011 -3.13290 D15 3.08225 0.00535 0.01044 0.07080 0.08114 -3.11979 D16 0.12617 -0.00701 -0.16463 0.05416 -0.11038 0.01580 Item Value Threshold Converged? Maximum Force 0.008246 0.000015 NO RMS Force 0.003787 0.000010 NO Maximum Displacement 0.100141 0.000060 NO RMS Displacement 0.032150 0.000040 NO Predicted change in Energy=-6.091335D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.275817 0.541768 0.184657 2 6 0 1.615923 2.653548 -0.408792 3 6 0 0.529951 1.900822 -0.408792 4 1 0 1.735167 3.696538 -0.616527 5 1 0 -0.488547 2.155201 -0.616528 6 6 0 2.769457 1.788896 -0.037208 7 8 0 3.901457 2.064584 0.068293 8 6 0 0.934771 0.517208 -0.037206 9 8 0 0.279340 -0.446036 0.068294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.290689 0.000000 3 C 2.290689 1.321338 0.000000 4 H 3.299511 1.070141 2.172625 0.000000 5 H 3.299511 2.172625 1.070141 2.705666 0.000000 6 C 1.359497 1.488738 2.272882 2.245989 3.329322 7 O 2.230519 2.407936 3.409030 2.797332 4.444022 8 C 1.359497 2.272882 1.488738 3.329322 2.245989 9 O 2.230519 3.409030 2.407936 4.444022 2.797332 6 7 8 9 6 C 0.000000 7 O 1.169854 0.000000 8 C 2.232322 3.347646 0.000000 9 O 3.347646 4.407147 1.169854 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 8 0 0.000000 -0.943272 -0.017320 2 6 0 -0.660669 1.250011 -0.000504 3 6 0 0.660669 1.250011 -0.000504 4 1 0 -1.352833 2.066134 -0.007813 5 1 0 1.352833 2.066134 -0.007811 6 6 0 -1.116161 -0.167334 0.000979 7 8 0 -2.203574 -0.598639 0.009281 8 6 0 1.116161 -0.167334 0.000978 9 8 0 2.203574 -0.598639 0.009281 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9890415 2.5344222 1.8600569 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 278.7882291022 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.10D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000032 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18895781. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -377.230043073 A.U. after 14 cycles NFock= 14 Conv=0.36D-09 -V/T= 2.0018 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 8 0.002652401 -0.003826622 -0.000511464 2 6 -0.005277456 -0.001898724 -0.000259877 3 6 0.003630045 0.004275478 -0.000259562 4 1 -0.000668447 0.000345015 -0.000610209 5 1 -0.000088517 0.000747043 -0.000610128 6 6 -0.006321070 -0.001175407 0.000618044 7 8 0.005225690 0.000681109 0.000507859 8 6 0.003319175 0.005506333 0.000617206 9 8 -0.002471822 -0.004654226 0.000508133 ------------------------------------------------------------------- Cartesian Forces: Max 0.006321070 RMS 0.002895472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005901809 RMS 0.001800965 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 6 5 7 DE= -2.96D-04 DEPred=-6.09D-04 R= 4.85D-01 Trust test= 4.85D-01 RLast= 2.20D-01 DXMaxT set to 7.82D-01 ITU= 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00456 0.00489 0.00724 0.01087 0.02192 Eigenvalues --- 0.06753 0.15389 0.15999 0.22718 0.24941 Eigenvalues --- 0.24999 0.27806 0.28874 0.30770 0.31645 Eigenvalues --- 0.31812 0.37456 0.39990 0.65720 0.92213 Eigenvalues --- 0.99056 RFO step: Lambda=-9.08597855D-05 EMin= 4.56320213D-03 Quartic linear search produced a step of -0.31581. Iteration 1 RMS(Cart)= 0.00783655 RMS(Int)= 0.00010586 Iteration 2 RMS(Cart)= 0.00009358 RMS(Int)= 0.00006634 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56908 0.00037 0.00051 0.00129 0.00182 2.57090 R2 2.56908 0.00037 0.00051 0.00129 0.00182 2.57090 R3 2.49697 -0.00590 -0.00551 -0.00225 -0.00780 2.48917 R4 2.02227 0.00038 0.00047 0.00088 0.00135 2.02362 R5 2.81331 0.00212 0.00200 0.00328 0.00527 2.81858 R6 2.02227 0.00038 0.00047 0.00088 0.00135 2.02362 R7 2.81331 0.00212 0.00200 0.00328 0.00527 2.81858 R8 2.21070 0.00526 0.00403 0.00077 0.00480 2.21550 R9 2.21070 0.00526 0.00403 0.00077 0.00480 2.21550 A1 1.92636 -0.00321 -0.00495 -0.00259 -0.00760 1.91875 A2 2.27417 -0.00084 -0.00102 -0.00256 -0.00339 2.27078 A3 1.88174 0.00009 -0.00041 -0.00027 -0.00068 1.88107 A4 2.12724 0.00075 0.00115 0.00276 0.00410 2.13134 A5 2.27417 -0.00084 -0.00102 -0.00256 -0.00339 2.27078 A6 1.88174 0.00009 -0.00041 -0.00027 -0.00068 1.88107 A7 2.12724 0.00075 0.00115 0.00276 0.00410 2.13134 A8 1.86730 0.00152 0.00293 0.00176 0.00465 1.87195 A9 2.15654 -0.00138 -0.00207 -0.00218 -0.00419 2.15235 A10 2.25933 -0.00014 -0.00101 0.00050 -0.00045 2.25889 A11 1.86730 0.00152 0.00293 0.00176 0.00465 1.87195 A12 2.15654 -0.00138 -0.00207 -0.00218 -0.00419 2.15235 A13 2.25933 -0.00014 -0.00101 0.00050 -0.00045 2.25889 D1 0.02451 -0.00069 -0.01041 -0.01412 -0.02453 -0.00001 D2 -3.12265 -0.00011 -0.01833 0.00003 -0.01832 -3.14097 D3 -0.02451 0.00069 0.01041 0.01411 0.02452 0.00001 D4 3.12265 0.00011 0.01833 -0.00001 0.01834 3.14098 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.13368 -0.00020 -0.01690 0.01060 -0.00633 -3.14001 D7 3.13369 0.00020 0.01690 -0.01062 0.00631 3.14000 D8 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D9 -0.01470 0.00038 0.00626 0.00845 0.01472 0.00002 D10 3.13290 -0.00024 0.01482 -0.00681 0.00802 3.14092 D11 3.11979 0.00056 0.02151 -0.00112 0.02038 3.14017 D12 -0.01579 -0.00006 0.03007 -0.01637 0.01368 -0.00211 D13 0.01470 -0.00038 -0.00626 -0.00843 -0.01469 0.00000 D14 -3.13290 0.00024 -0.01482 0.00680 -0.00802 -3.14092 D15 -3.11979 -0.00056 -0.02151 0.00113 -0.02037 -3.14016 D16 0.01580 0.00006 -0.03007 0.01635 -0.01370 0.00210 Item Value Threshold Converged? Maximum Force 0.005902 0.000015 NO RMS Force 0.001801 0.000010 NO Maximum Displacement 0.029907 0.000060 NO RMS Displacement 0.007850 0.000040 NO Predicted change in Energy=-1.265457D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.281909 0.532979 0.168830 2 6 0 1.612928 2.654247 -0.407335 3 6 0 0.530347 1.903873 -0.407330 4 1 0 1.729385 3.697196 -0.620466 5 1 0 -0.487136 2.160849 -0.620455 6 6 0 2.768096 1.787050 -0.035567 7 8 0 3.901575 2.064632 0.077046 8 6 0 0.936978 0.517833 -0.035575 9 8 0 0.279255 -0.446130 0.077042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.297669 0.000000 3 C 2.297669 1.317211 0.000000 4 H 3.307649 1.070855 2.167747 0.000000 5 H 3.307649 2.167747 1.070855 2.696910 0.000000 6 C 1.360460 1.491528 2.271426 2.251596 3.328416 7 O 2.231077 2.412504 3.409640 2.805387 4.444834 8 C 1.360460 2.271426 1.491528 3.328416 2.251596 9 O 2.231077 3.409640 2.412504 4.444834 2.805387 6 7 8 9 6 C 0.000000 7 O 1.172394 0.000000 8 C 2.227983 3.345759 0.000000 9 O 3.345759 4.407394 1.172394 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 8 0 0.000000 -0.948045 -0.000399 2 6 0 -0.658605 1.253209 0.000206 3 6 0 0.658605 1.253209 0.000201 4 1 0 -1.348455 2.072255 -0.000863 5 1 0 1.348455 2.072255 -0.000876 6 6 0 -1.113991 -0.167100 -0.000194 7 8 0 -2.203697 -0.599591 0.000299 8 6 0 1.113991 -0.167100 -0.000188 9 8 0 2.203697 -0.599591 0.000298 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9493036 2.5369102 1.8584612 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 278.5643213019 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.10D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18895781. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -377.230164632 A.U. after 13 cycles NFock= 13 Conv=0.72D-09 -V/T= 2.0019 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 8 -0.000428424 0.000618107 -0.000165927 2 6 0.000155088 -0.000221853 0.000205459 3 6 0.000153601 -0.000223492 0.000203592 4 1 -0.000112925 -0.000214366 -0.000035860 5 1 0.000240426 0.000030422 -0.000036260 6 6 0.000103367 -0.000084366 -0.000103862 7 8 -0.000199728 0.000025372 0.000016890 8 6 0.000042046 -0.000125439 -0.000099540 9 8 0.000046550 0.000195615 0.000015508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000618107 RMS 0.000200106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000402231 RMS 0.000164697 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 6 5 7 8 DE= -1.22D-04 DEPred=-1.27D-04 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 6.39D-02 DXNew= 1.3149D+00 1.9180D-01 Trust test= 9.61D-01 RLast= 6.39D-02 DXMaxT set to 7.82D-01 ITU= 1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00456 0.00488 0.00723 0.01073 0.02209 Eigenvalues --- 0.06770 0.15069 0.16000 0.22718 0.24914 Eigenvalues --- 0.25000 0.28110 0.28871 0.30843 0.31812 Eigenvalues --- 0.33342 0.38541 0.39980 0.64107 0.92213 Eigenvalues --- 0.99972 RFO step: Lambda=-2.98156026D-06 EMin= 4.56188654D-03 Quartic linear search produced a step of -0.03402. Iteration 1 RMS(Cart)= 0.00074794 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57090 -0.00029 -0.00006 -0.00061 -0.00067 2.57022 R2 2.57090 -0.00029 -0.00006 -0.00061 -0.00067 2.57022 R3 2.48917 -0.00024 0.00027 -0.00068 -0.00041 2.48876 R4 2.02362 -0.00021 -0.00005 -0.00059 -0.00064 2.02298 R5 2.81858 -0.00040 -0.00018 -0.00093 -0.00111 2.81747 R6 2.02362 -0.00021 -0.00005 -0.00059 -0.00064 2.02298 R7 2.81858 -0.00040 -0.00018 -0.00093 -0.00111 2.81747 R8 2.21550 -0.00019 -0.00016 0.00008 -0.00009 2.21542 R9 2.21550 -0.00019 -0.00016 0.00008 -0.00009 2.21542 A1 1.91875 0.00028 0.00026 0.00066 0.00092 1.91968 A2 2.27078 -0.00014 0.00012 -0.00085 -0.00074 2.27004 A3 1.88107 0.00008 0.00002 0.00023 0.00025 1.88132 A4 2.13134 0.00006 -0.00014 0.00063 0.00049 2.13183 A5 2.27078 -0.00014 0.00012 -0.00085 -0.00074 2.27004 A6 1.88107 0.00008 0.00002 0.00023 0.00025 1.88132 A7 2.13134 0.00006 -0.00014 0.00063 0.00049 2.13183 A8 1.87195 -0.00022 -0.00016 -0.00056 -0.00071 1.87123 A9 2.15235 0.00018 0.00014 0.00041 0.00055 2.15290 A10 2.25889 0.00004 0.00002 0.00015 0.00016 2.25905 A11 1.87195 -0.00022 -0.00016 -0.00056 -0.00071 1.87123 A12 2.15235 0.00018 0.00014 0.00041 0.00055 2.15290 A13 2.25889 0.00004 0.00002 0.00015 0.00016 2.25905 D1 -0.00001 0.00003 0.00083 -0.00127 -0.00043 -0.00045 D2 -3.14097 -0.00001 0.00062 -0.00179 -0.00116 3.14105 D3 0.00001 -0.00003 -0.00083 0.00134 0.00051 0.00052 D4 3.14098 0.00001 -0.00062 0.00165 0.00102 -3.14118 D5 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D6 -3.14001 -0.00004 0.00022 -0.00198 -0.00177 3.14141 D7 3.14000 0.00004 -0.00021 0.00211 0.00190 -3.14129 D8 -0.00001 0.00000 0.00000 0.00013 0.00013 0.00011 D9 0.00002 -0.00002 -0.00050 0.00068 0.00018 0.00019 D10 3.14092 0.00002 -0.00027 0.00124 0.00097 -3.14130 D11 3.14017 0.00001 -0.00069 0.00258 0.00189 -3.14113 D12 -0.00211 0.00006 -0.00047 0.00314 0.00268 0.00056 D13 0.00000 0.00002 0.00050 -0.00089 -0.00039 -0.00039 D14 -3.14092 -0.00002 0.00027 -0.00122 -0.00095 3.14132 D15 -3.14016 -0.00001 0.00069 -0.00268 -0.00199 3.14103 D16 0.00210 -0.00005 0.00047 -0.00301 -0.00255 -0.00045 Item Value Threshold Converged? Maximum Force 0.000402 0.000015 NO RMS Force 0.000165 0.000010 NO Maximum Displacement 0.002145 0.000060 NO RMS Displacement 0.000748 0.000040 NO Predicted change in Energy=-1.643656D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.281579 0.533456 0.167695 2 6 0 1.613038 2.653898 -0.406586 3 6 0 0.530643 1.903636 -0.406632 4 1 0 1.728835 3.696357 -0.620777 5 1 0 -0.486140 2.161045 -0.620876 6 6 0 2.768107 1.787156 -0.035797 7 8 0 3.901422 2.064965 0.077423 8 6 0 0.936862 0.517880 -0.035719 9 8 0 0.278991 -0.445861 0.077459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.296306 0.000000 3 C 2.296306 1.316993 0.000000 4 H 3.306230 1.070517 2.166880 0.000000 5 H 3.306230 2.166880 1.070517 2.695050 0.000000 6 C 1.360104 1.490943 2.270976 2.251074 3.327496 7 O 2.231045 2.412014 3.409177 2.805184 4.443822 8 C 1.360104 2.270976 1.490943 3.327496 2.251074 9 O 2.231045 3.409177 2.412014 4.443822 2.805184 6 7 8 9 6 C 0.000000 7 O 1.172348 0.000000 8 C 2.228121 3.345877 0.000000 9 O 3.345877 4.407523 1.172348 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 8 0 0.000000 -0.947299 0.000402 2 6 0 -0.658497 1.252565 -0.000029 3 6 0 0.658497 1.252565 0.000030 4 1 0 -1.347525 2.071861 0.000129 5 1 0 1.347525 2.071861 0.000255 6 6 0 -1.114060 -0.167073 0.000047 7 8 0 -2.203761 -0.599452 -0.000238 8 6 0 1.114060 -0.167073 -0.000015 9 8 0 2.203761 -0.599452 -0.000237 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9560100 2.5368561 1.8589114 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 278.6161921756 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.10D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18895781. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -377.230166146 A.U. after 12 cycles NFock= 12 Conv=0.33D-09 -V/T= 2.0018 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 8 0.000035517 -0.000051240 0.000045763 2 6 0.000099780 0.000014323 -0.000011660 3 6 -0.000051328 -0.000084226 0.000007113 4 1 -0.000053398 0.000064315 -0.000011706 5 1 -0.000042046 0.000073382 -0.000008075 6 6 0.000018115 0.000009630 0.000014902 7 8 -0.000044898 -0.000035738 -0.000011310 8 6 -0.000008907 -0.000022937 -0.000027137 9 8 0.000047164 0.000032491 0.000002110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099780 RMS 0.000042640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068670 RMS 0.000032446 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 Swapping is turned off. Update second derivatives using D2CorX and points 6 5 7 8 9 DE= -1.51D-06 DEPred=-1.64D-06 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 6.43D-03 DXNew= 1.3149D+00 1.9288D-02 Trust test= 9.21D-01 RLast= 6.43D-03 DXMaxT set to 7.82D-01 ITU= 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00456 0.00488 0.00723 0.01130 0.02212 Eigenvalues --- 0.06725 0.13413 0.16000 0.22717 0.24834 Eigenvalues --- 0.25000 0.28284 0.28871 0.30809 0.31812 Eigenvalues --- 0.35699 0.39981 0.40565 0.64648 0.92213 Eigenvalues --- 0.99245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-7.90787466D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92701 0.07299 Iteration 1 RMS(Cart)= 0.00042744 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57022 0.00001 0.00005 -0.00004 0.00001 2.57023 R2 2.57022 0.00001 0.00005 -0.00004 0.00001 2.57023 R3 2.48876 0.00006 0.00003 0.00007 0.00010 2.48885 R4 2.02298 0.00006 0.00005 0.00010 0.00015 2.02313 R5 2.81747 0.00003 0.00008 -0.00004 0.00004 2.81752 R6 2.02298 0.00006 0.00005 0.00010 0.00015 2.02313 R7 2.81747 0.00003 0.00008 -0.00004 0.00004 2.81752 R8 2.21542 -0.00005 0.00001 -0.00005 -0.00005 2.21537 R9 2.21542 -0.00005 0.00001 -0.00005 -0.00005 2.21537 A1 1.91968 -0.00002 -0.00007 0.00004 -0.00003 1.91965 A2 2.27004 -0.00005 0.00005 -0.00046 -0.00041 2.26964 A3 1.88132 -0.00002 -0.00002 -0.00001 -0.00003 1.88129 A4 2.13183 0.00007 -0.00004 0.00047 0.00043 2.13226 A5 2.27004 -0.00005 0.00005 -0.00046 -0.00041 2.26964 A6 1.88132 -0.00002 -0.00002 -0.00001 -0.00003 1.88129 A7 2.13183 0.00007 -0.00004 0.00047 0.00043 2.13226 A8 1.87123 0.00003 0.00005 -0.00001 0.00004 1.87127 A9 2.15290 -0.00004 -0.00004 -0.00005 -0.00009 2.15281 A10 2.25905 0.00001 -0.00001 0.00006 0.00005 2.25910 A11 1.87123 0.00003 0.00005 -0.00001 0.00004 1.87127 A12 2.15290 -0.00004 -0.00004 -0.00005 -0.00009 2.15281 A13 2.25905 0.00001 -0.00001 0.00006 0.00005 2.25910 D1 -0.00045 0.00001 0.00003 0.00018 0.00021 -0.00024 D2 3.14105 0.00001 0.00008 0.00116 0.00124 -3.14089 D3 0.00052 -0.00001 -0.00004 -0.00089 -0.00093 -0.00041 D4 -3.14118 0.00000 -0.00007 0.00017 0.00009 -3.14109 D5 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D6 3.14141 0.00000 0.00013 -0.00070 -0.00057 3.14083 D7 -3.14129 -0.00001 -0.00014 -0.00054 -0.00068 3.14122 D8 0.00011 -0.00001 -0.00001 -0.00120 -0.00121 -0.00110 D9 0.00019 0.00000 -0.00001 0.00070 0.00068 0.00088 D10 -3.14130 0.00000 -0.00007 -0.00036 -0.00043 3.14146 D11 -3.14113 -0.00001 -0.00014 0.00024 0.00011 -3.14102 D12 0.00056 -0.00001 -0.00020 -0.00081 -0.00101 -0.00044 D13 -0.00039 0.00001 0.00003 0.00134 0.00137 0.00098 D14 3.14132 0.00000 0.00007 0.00020 0.00027 3.14159 D15 3.14103 0.00001 0.00015 0.00074 0.00089 -3.14126 D16 -0.00045 0.00000 0.00019 -0.00040 -0.00021 -0.00066 Item Value Threshold Converged? Maximum Force 0.000069 0.000015 NO RMS Force 0.000032 0.000010 NO Maximum Displacement 0.001085 0.000060 NO RMS Displacement 0.000427 0.000040 NO Predicted change in Energy=-1.095562D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.281556 0.533489 0.168181 2 6 0 1.613118 2.653827 -0.406825 3 6 0 0.530605 1.903646 -0.406376 4 1 0 1.728534 3.696339 -0.621351 5 1 0 -0.486179 2.161553 -0.620405 6 6 0 2.768074 1.787192 -0.035346 7 8 0 3.901465 2.064790 0.077369 8 6 0 0.936967 0.517740 -0.036091 9 8 0 0.279197 -0.446045 0.077034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.296361 0.000000 3 C 2.296361 1.317044 0.000000 4 H 3.306481 1.070595 2.166794 0.000000 5 H 3.306481 2.166794 1.070595 2.694536 0.000000 6 C 1.360108 1.490965 2.271011 2.251420 3.327552 7 O 2.230972 2.412040 3.409204 2.805671 4.443835 8 C 1.360108 2.271011 1.490965 3.327552 2.251420 9 O 2.230972 3.409204 2.412040 4.443835 2.805671 6 7 8 9 6 C 0.000000 7 O 1.172323 0.000000 8 C 2.228107 3.345816 0.000000 9 O 3.345816 4.407393 1.172323 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 8 0 0.000000 -0.947312 -0.000068 2 6 0 -0.658522 1.252603 0.000252 3 6 0 0.658522 1.252603 -0.000318 4 1 0 -1.347268 2.072239 0.000711 5 1 0 1.347268 2.072239 -0.000486 6 6 0 -1.114053 -0.167069 -0.000309 7 8 0 -2.203697 -0.599524 0.000056 8 6 0 1.114053 -0.167069 0.000285 9 8 0 2.203697 -0.599524 0.000050 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9551981 2.5369846 1.8589224 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 278.6150293847 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.10D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18895781. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -377.230166060 A.U. after 11 cycles NFock= 11 Conv=0.67D-09 -V/T= 2.0018 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 8 0.000011404 -0.000016422 0.000002405 2 6 0.000005660 0.000033606 0.000079217 3 6 -0.000005563 -0.000033745 -0.000101713 4 1 -0.000016536 0.000001957 0.000021838 5 1 0.000009204 0.000008635 -0.000012042 6 6 0.000029983 -0.000031024 -0.000197492 7 8 -0.000003906 0.000008588 0.000066176 8 6 -0.000043284 0.000050167 0.000203246 9 8 0.000013039 -0.000021760 -0.000061635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203246 RMS 0.000065515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066638 RMS 0.000027119 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 Swapping is turned off. Update second derivatives using D2CorX and points 6 5 7 8 9 10 DE= 8.59D-08 DEPred=-1.10D-07 R=-7.84D-01 Trust test=-7.84D-01 RLast= 3.16D-03 DXMaxT set to 3.91D-01 ITU= -1 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00457 0.00570 0.00959 0.02017 0.03714 Eigenvalues --- 0.06809 0.07982 0.16000 0.22717 0.24675 Eigenvalues --- 0.25000 0.28120 0.28871 0.30801 0.31812 Eigenvalues --- 0.35333 0.39981 0.40343 0.64905 0.92213 Eigenvalues --- 0.96721 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.24356463D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.39470 0.68892 -0.08362 Iteration 1 RMS(Cart)= 0.00059320 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57023 0.00001 -0.00006 -0.00006 -0.00012 2.57011 R2 2.57023 0.00001 -0.00006 -0.00006 -0.00012 2.57011 R3 2.48885 0.00001 -0.00009 0.00013 0.00004 2.48889 R4 2.02313 0.00000 -0.00014 0.00023 0.00009 2.02322 R5 2.81752 0.00001 -0.00012 -0.00003 -0.00015 2.81736 R6 2.02313 0.00000 -0.00014 0.00023 0.00009 2.02322 R7 2.81752 0.00001 -0.00012 -0.00003 -0.00015 2.81736 R8 2.21537 0.00000 0.00002 -0.00010 -0.00008 2.21529 R9 2.21537 0.00000 0.00002 -0.00010 -0.00008 2.21529 A1 1.91965 0.00000 0.00009 0.00005 0.00014 1.91979 A2 2.26964 -0.00001 0.00018 -0.00103 -0.00084 2.26879 A3 1.88129 0.00000 0.00004 -0.00003 0.00001 1.88130 A4 2.13226 0.00001 -0.00022 0.00105 0.00083 2.13309 A5 2.26964 -0.00001 0.00018 -0.00103 -0.00084 2.26879 A6 1.88129 0.00000 0.00004 -0.00003 0.00001 1.88130 A7 2.13226 0.00001 -0.00022 0.00105 0.00083 2.13309 A8 1.87127 0.00000 -0.00008 0.00000 -0.00008 1.87119 A9 2.15281 -0.00001 0.00010 -0.00014 -0.00004 2.15277 A10 2.25910 0.00001 -0.00002 0.00014 0.00013 2.25923 A11 1.87127 0.00000 -0.00008 0.00000 -0.00008 1.87119 A12 2.15281 -0.00001 0.00010 -0.00014 -0.00004 2.15277 A13 2.25910 0.00001 -0.00002 0.00014 0.00013 2.25923 D1 -0.00024 0.00002 -0.00016 0.00128 0.00112 0.00088 D2 -3.14089 -0.00005 -0.00085 0.00057 -0.00028 -3.14117 D3 -0.00041 0.00002 0.00060 -0.00080 -0.00019 -0.00060 D4 -3.14109 -0.00005 0.00003 -0.00146 -0.00143 3.14067 D5 -0.00004 0.00001 0.00003 0.00001 0.00004 0.00000 D6 3.14083 0.00004 0.00020 0.00036 0.00056 3.14140 D7 3.14122 0.00003 0.00057 0.00047 0.00104 -3.14093 D8 -0.00110 0.00007 0.00074 0.00082 0.00157 0.00047 D9 0.00088 -0.00006 -0.00040 -0.00132 -0.00172 -0.00084 D10 3.14146 0.00002 0.00034 -0.00055 -0.00021 3.14125 D11 -3.14102 -0.00003 0.00009 -0.00091 -0.00081 3.14135 D12 -0.00044 0.00004 0.00083 -0.00013 0.00070 0.00026 D13 0.00098 -0.00006 -0.00086 -0.00007 -0.00093 0.00005 D14 3.14159 0.00002 -0.00024 0.00064 0.00040 -3.14120 D15 -3.14126 -0.00003 -0.00070 0.00025 -0.00046 3.14146 D16 -0.00066 0.00005 -0.00008 0.00096 0.00088 0.00022 Item Value Threshold Converged? Maximum Force 0.000067 0.000015 NO RMS Force 0.000027 0.000010 NO Maximum Displacement 0.001656 0.000060 NO RMS Displacement 0.000593 0.000040 NO Predicted change in Energy=-3.019576D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.281472 0.533610 0.168624 2 6 0 1.613156 2.653790 -0.406361 3 6 0 0.530725 1.903454 -0.406556 4 1 0 1.727657 3.696464 -0.620835 5 1 0 -0.485781 2.162119 -0.621232 6 6 0 2.768206 1.787006 -0.035846 7 8 0 3.901585 2.064466 0.076893 8 6 0 0.936931 0.517786 -0.035533 9 8 0 0.279384 -0.446165 0.077036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.296175 0.000000 3 C 2.296175 1.317065 0.000000 4 H 3.306599 1.070643 2.166436 0.000000 5 H 3.306599 2.166436 1.070643 2.693236 0.000000 6 C 1.360044 1.490885 2.270971 2.251884 3.327434 7 O 2.230852 2.412000 3.409156 2.806457 4.443635 8 C 1.360044 2.270971 1.490885 3.327434 2.251884 9 O 2.230852 3.409156 2.412000 4.443635 2.806457 6 7 8 9 6 C 0.000000 7 O 1.172280 0.000000 8 C 2.228114 3.345749 0.000000 9 O 3.345748 4.407222 1.172280 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 8 0 0.000000 -0.947181 -0.000547 2 6 0 -0.658533 1.252535 -0.000233 3 6 0 0.658533 1.252536 0.000013 4 1 0 -1.346618 2.072789 -0.000061 5 1 0 1.346618 2.072789 0.000441 6 6 0 -1.114057 -0.167054 0.000107 7 8 0 -2.203611 -0.599619 0.000345 8 6 0 1.114057 -0.167054 -0.000142 9 8 0 2.203611 -0.599619 0.000346 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9551957 2.5371764 1.8590253 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 278.6232846329 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.10D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18895781. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -377.230166048 A.U. after 11 cycles NFock= 11 Conv=0.69D-09 -V/T= 2.0018 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 8 0.000061916 -0.000089350 -0.000015241 2 6 -0.000096406 0.000054261 -0.000100471 3 6 -0.000029026 0.000126685 -0.000022297 4 1 0.000068202 -0.000046769 0.000025514 5 1 0.000017765 -0.000077266 0.000039063 6 6 -0.000047395 0.000063965 0.000113218 7 8 0.000106155 0.000019735 -0.000018897 8 6 -0.000017144 0.000029260 -0.000055808 9 8 -0.000064067 -0.000080520 0.000034919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126685 RMS 0.000065069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105500 RMS 0.000043677 Search for a local minimum. Step number 11 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 5 7 8 9 10 11 DE= 1.18D-08 DEPred=-3.02D-07 R=-3.92D-02 Trust test=-3.92D-02 RLast= 4.05D-03 DXMaxT set to 1.95D-01 ITU= -1 -1 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00457 0.00572 0.01161 0.02319 0.06242 Eigenvalues --- 0.06941 0.09601 0.16000 0.22718 0.24599 Eigenvalues --- 0.25000 0.28090 0.28871 0.31069 0.31812 Eigenvalues --- 0.33059 0.37927 0.39981 0.65254 0.92213 Eigenvalues --- 0.98525 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.54623725D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.37288 0.19756 0.35601 0.07355 Iteration 1 RMS(Cart)= 0.00040880 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57011 0.00007 0.00012 0.00003 0.00015 2.57026 R2 2.57011 0.00007 0.00012 0.00003 0.00015 2.57026 R3 2.48889 0.00002 -0.00004 0.00002 -0.00002 2.48888 R4 2.02322 -0.00004 -0.00007 -0.00003 -0.00011 2.02312 R5 2.81736 0.00005 0.00016 0.00000 0.00016 2.81752 R6 2.02322 -0.00004 -0.00007 -0.00003 -0.00011 2.02312 R7 2.81736 0.00005 0.00016 0.00000 0.00016 2.81752 R8 2.21529 0.00011 0.00008 0.00001 0.00008 2.21537 R9 2.21529 0.00011 0.00008 0.00001 0.00008 2.21537 A1 1.91979 -0.00002 -0.00015 0.00002 -0.00012 1.91967 A2 2.26879 0.00007 0.00076 -0.00006 0.00070 2.26950 A3 1.88130 0.00001 -0.00001 0.00001 0.00000 1.88130 A4 2.13309 -0.00008 -0.00074 0.00004 -0.00070 2.13239 A5 2.26879 0.00007 0.00076 -0.00006 0.00070 2.26950 A6 1.88130 0.00001 -0.00001 0.00001 0.00000 1.88130 A7 2.13309 -0.00008 -0.00074 0.00004 -0.00070 2.13239 A8 1.87119 0.00000 0.00009 -0.00002 0.00006 1.87125 A9 2.15277 0.00000 0.00003 -0.00001 0.00002 2.15279 A10 2.25923 0.00000 -0.00011 0.00003 -0.00008 2.25914 A11 1.87119 0.00000 0.00009 -0.00002 0.00006 1.87125 A12 2.15277 0.00000 0.00003 -0.00001 0.00002 2.15279 A13 2.25923 0.00000 -0.00011 0.00003 -0.00008 2.25914 D1 0.00088 -0.00003 -0.00076 -0.00013 -0.00089 -0.00001 D2 -3.14117 0.00001 -0.00027 -0.00016 -0.00043 3.14158 D3 -0.00060 0.00001 0.00048 0.00013 0.00061 0.00001 D4 3.14067 0.00003 0.00078 0.00016 0.00094 -3.14157 D5 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D6 3.14140 0.00000 0.00002 0.00018 0.00021 -3.14158 D7 -3.14093 -0.00003 -0.00050 -0.00017 -0.00067 3.14159 D8 0.00047 -0.00003 -0.00047 -0.00001 -0.00048 -0.00001 D9 -0.00084 0.00004 0.00077 0.00009 0.00086 0.00002 D10 3.14125 -0.00001 0.00024 0.00012 0.00036 -3.14157 D11 3.14135 0.00001 0.00032 -0.00009 0.00024 3.14159 D12 0.00026 -0.00003 -0.00020 -0.00006 -0.00026 0.00000 D13 0.00005 0.00001 0.00002 -0.00007 -0.00005 0.00000 D14 -3.14120 -0.00001 -0.00030 -0.00011 -0.00040 3.14158 D15 3.14146 0.00001 0.00005 0.00007 0.00013 3.14159 D16 0.00022 -0.00001 -0.00027 0.00004 -0.00023 -0.00002 Item Value Threshold Converged? Maximum Force 0.000105 0.000015 NO RMS Force 0.000044 0.000010 NO Maximum Displacement 0.001246 0.000060 NO RMS Displacement 0.000409 0.000040 NO Predicted change in Energy=-2.095131D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.281571 0.533468 0.168126 2 6 0 1.613108 2.653853 -0.406675 3 6 0 0.530652 1.903566 -0.406667 4 1 0 1.728317 3.696452 -0.620850 5 1 0 -0.486063 2.161586 -0.620846 6 6 0 2.768157 1.787108 -0.035731 7 8 0 3.901513 2.064735 0.077285 8 6 0 0.936902 0.517797 -0.035734 9 8 0 0.279180 -0.446036 0.077282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.296361 0.000000 3 C 2.296361 1.317057 0.000000 4 H 3.306516 1.070588 2.166729 0.000000 5 H 3.306516 2.166729 1.070588 2.694308 0.000000 6 C 1.360125 1.490968 2.271032 2.251494 3.327543 7 O 2.230974 2.412069 3.409235 2.805828 4.443826 8 C 1.360125 2.271032 1.490968 3.327543 2.251494 9 O 2.230974 3.409235 2.412069 4.443826 2.805828 6 7 8 9 6 C 0.000000 7 O 1.172324 0.000000 8 C 2.228149 3.345850 0.000000 9 O 3.345850 4.407410 1.172324 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 8 0 0.000000 -0.947302 0.000011 2 6 0 -0.658529 1.252610 0.000006 3 6 0 0.658529 1.252610 -0.000003 4 1 0 -1.347154 2.072337 -0.000003 5 1 0 1.347154 2.072337 -0.000007 6 6 0 -1.114074 -0.167061 0.000002 7 8 0 -2.203705 -0.599552 -0.000009 8 6 0 1.114074 -0.167061 0.000004 9 8 0 2.203705 -0.599552 -0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9550120 2.5369606 1.8588962 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 278.6132762560 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.10D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18895781. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -377.230166254 A.U. after 11 cycles NFock= 11 Conv=0.48D-09 -V/T= 2.0018 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 8 0.000003064 -0.000004415 0.000001431 2 6 -0.000003841 -0.000000509 0.000001244 3 6 0.000002296 0.000002736 -0.000001808 4 1 0.000001383 0.000001512 -0.000000601 5 1 -0.000001994 -0.000000628 0.000000002 6 6 -0.000000429 0.000001351 -0.000001098 7 8 -0.000002442 -0.000002664 0.000000090 8 6 -0.000001496 0.000001420 0.000001337 9 8 0.000003459 0.000001197 -0.000000598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004415 RMS 0.000002005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003676 RMS 0.000001638 Search for a local minimum. Step number 12 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 5 7 8 9 10 11 12 DE= -2.05D-07 DEPred=-2.10D-07 R= 9.80D-01 Trust test= 9.80D-01 RLast= 2.52D-03 DXMaxT set to 1.95D-01 ITU= 0 -1 -1 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00457 0.00572 0.01174 0.02289 0.06810 Eigenvalues --- 0.07047 0.10078 0.16000 0.22717 0.24610 Eigenvalues --- 0.25000 0.28267 0.28871 0.30953 0.31812 Eigenvalues --- 0.37501 0.39981 0.40365 0.65071 0.92213 Eigenvalues --- 1.00241 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.87556 0.04663 0.01845 0.04422 0.01514 Iteration 1 RMS(Cart)= 0.00001116 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57026 0.00000 0.00000 0.00000 0.00000 2.57026 R2 2.57026 0.00000 0.00000 0.00000 0.00000 2.57026 R3 2.48888 0.00000 0.00000 0.00000 0.00000 2.48887 R4 2.02312 0.00000 0.00001 0.00000 0.00000 2.02312 R5 2.81752 0.00000 0.00001 0.00000 0.00001 2.81753 R6 2.02312 0.00000 0.00001 0.00000 0.00000 2.02312 R7 2.81752 0.00000 0.00001 0.00000 0.00001 2.81753 R8 2.21537 0.00000 0.00000 0.00000 0.00000 2.21537 R9 2.21537 0.00000 0.00000 0.00000 0.00000 2.21537 A1 1.91967 0.00000 -0.00001 0.00000 -0.00001 1.91966 A2 2.26950 0.00000 0.00001 0.00000 0.00002 2.26951 A3 1.88130 0.00000 0.00000 0.00000 0.00000 1.88129 A4 2.13239 0.00000 -0.00001 0.00000 -0.00001 2.13238 A5 2.26950 0.00000 0.00001 0.00000 0.00002 2.26951 A6 1.88130 0.00000 0.00000 0.00000 0.00000 1.88129 A7 2.13239 0.00000 -0.00001 0.00000 -0.00001 2.13238 A8 1.87125 0.00000 0.00001 0.00000 0.00001 1.87126 A9 2.15279 0.00000 0.00000 -0.00001 -0.00001 2.15278 A10 2.25914 0.00000 0.00000 0.00001 0.00000 2.25915 A11 1.87125 0.00000 0.00001 0.00000 0.00001 1.87126 A12 2.15279 0.00000 0.00000 -0.00001 -0.00001 2.15278 A13 2.25914 0.00000 0.00000 0.00001 0.00000 2.25915 D1 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 D2 3.14158 0.00000 0.00002 0.00000 0.00002 -3.14159 D3 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 D4 -3.14157 0.00000 -0.00003 0.00002 -0.00001 -3.14159 D5 0.00002 0.00000 0.00000 -0.00006 -0.00007 -0.00005 D6 -3.14158 0.00000 -0.00001 -0.00002 -0.00003 3.14157 D7 3.14159 0.00000 0.00001 -0.00003 -0.00001 3.14158 D8 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00001 D9 0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 D10 -3.14157 0.00000 -0.00002 -0.00001 -0.00003 3.14158 D11 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D12 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 D13 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D14 3.14158 0.00000 0.00002 -0.00002 -0.00001 3.14158 D15 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D16 -0.00002 0.00000 0.00001 0.00002 0.00003 0.00001 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000025 0.000060 YES RMS Displacement 0.000011 0.000040 YES Predicted change in Energy=-2.136810D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3601 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3601 -DE/DX = 0.0 ! ! R3 R(2,3) 1.3171 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0706 -DE/DX = 0.0 ! ! R5 R(2,6) 1.491 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0706 -DE/DX = 0.0 ! ! R7 R(3,8) 1.491 -DE/DX = 0.0 ! ! R8 R(6,7) 1.1723 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1723 -DE/DX = 0.0 ! ! A1 A(6,1,8) 109.9891 -DE/DX = 0.0 ! ! A2 A(3,2,4) 130.0325 -DE/DX = 0.0 ! ! A3 A(3,2,6) 107.7905 -DE/DX = 0.0 ! ! A4 A(4,2,6) 122.177 -DE/DX = 0.0 ! ! A5 A(2,3,5) 130.0325 -DE/DX = 0.0 ! ! A6 A(2,3,8) 107.7905 -DE/DX = 0.0 ! ! A7 A(5,3,8) 122.177 -DE/DX = 0.0 ! ! A8 A(1,6,2) 107.215 -DE/DX = 0.0 ! ! A9 A(1,6,7) 123.3456 -DE/DX = 0.0 ! ! A10 A(2,6,7) 129.4394 -DE/DX = 0.0 ! ! A11 A(1,8,3) 107.215 -DE/DX = 0.0 ! ! A12 A(1,8,9) 123.3456 -DE/DX = 0.0 ! ! A13 A(3,8,9) 129.4394 -DE/DX = 0.0 ! ! D1 D(8,1,6,2) -0.0007 -DE/DX = 0.0 ! ! D2 D(8,1,6,7) -180.0009 -DE/DX = 0.0 ! ! D3 D(6,1,8,3) 0.0003 -DE/DX = 0.0 ! ! D4 D(6,1,8,9) -179.999 -DE/DX = 0.0 ! ! D5 D(4,2,3,5) 0.001 -DE/DX = 0.0 ! ! D6 D(4,2,3,8) 180.0006 -DE/DX = 0.0 ! ! D7 D(6,2,3,5) 179.9997 -DE/DX = 0.0 ! ! D8 D(6,2,3,8) -0.0007 -DE/DX = 0.0 ! ! D9 D(3,2,6,1) 0.0009 -DE/DX = 0.0 ! ! D10 D(3,2,6,7) 180.001 -DE/DX = 0.0 ! ! D11 D(4,2,6,1) -180.0002 -DE/DX = 0.0 ! ! D12 D(4,2,6,7) -0.0001 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) 0.0003 -DE/DX = 0.0 ! ! D14 D(2,3,8,9) 179.9995 -DE/DX = 0.0 ! ! D15 D(5,3,8,1) -180.0001 -DE/DX = 0.0 ! ! D16 D(5,3,8,9) -0.0009 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.281571 0.533468 0.168126 2 6 0 1.613108 2.653853 -0.406675 3 6 0 0.530652 1.903566 -0.406667 4 1 0 1.728317 3.696452 -0.620850 5 1 0 -0.486063 2.161586 -0.620846 6 6 0 2.768157 1.787108 -0.035731 7 8 0 3.901513 2.064735 0.077285 8 6 0 0.936902 0.517797 -0.035734 9 8 0 0.279180 -0.446036 0.077282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.296361 0.000000 3 C 2.296361 1.317057 0.000000 4 H 3.306516 1.070588 2.166729 0.000000 5 H 3.306516 2.166729 1.070588 2.694308 0.000000 6 C 1.360125 1.490968 2.271032 2.251494 3.327543 7 O 2.230974 2.412069 3.409235 2.805828 4.443826 8 C 1.360125 2.271032 1.490968 3.327543 2.251494 9 O 2.230974 3.409235 2.412069 4.443826 2.805828 6 7 8 9 6 C 0.000000 7 O 1.172324 0.000000 8 C 2.228149 3.345850 0.000000 9 O 3.345850 4.407410 1.172324 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 8 0 0.000000 -0.947302 0.000011 2 6 0 -0.658529 1.252610 0.000006 3 6 0 0.658529 1.252610 -0.000003 4 1 0 -1.347154 2.072337 -0.000003 5 1 0 1.347154 2.072337 -0.000007 6 6 0 -1.114074 -0.167061 0.000002 7 8 0 -2.203705 -0.599552 -0.000009 8 6 0 1.114074 -0.167061 0.000004 9 8 0 2.203705 -0.599552 -0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9550120 2.5369606 1.8588962 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.65459 -20.59657 -20.59657 -11.42145 -11.42142 Alpha occ. eigenvalues -- -11.30609 -11.30425 -1.54015 -1.45753 -1.41146 Alpha occ. eigenvalues -- -1.15629 -0.95927 -0.87342 -0.83019 -0.73340 Alpha occ. eigenvalues -- -0.70954 -0.69371 -0.67272 -0.64015 -0.61805 Alpha occ. eigenvalues -- -0.58485 -0.50636 -0.50479 -0.47138 -0.44581 Alpha virt. eigenvalues -- 0.03772 0.21960 0.23742 0.25183 0.27012 Alpha virt. eigenvalues -- 0.33164 0.36667 0.40140 0.46076 0.47341 Alpha virt. eigenvalues -- 0.59359 0.66298 0.67785 0.68909 0.69774 Alpha virt. eigenvalues -- 0.76423 0.78058 0.79992 0.81799 0.87154 Alpha virt. eigenvalues -- 0.91454 0.93006 0.96702 0.97734 1.03743 Alpha virt. eigenvalues -- 1.05856 1.09047 1.11353 1.20304 1.21891 Alpha virt. eigenvalues -- 1.21933 1.28141 1.28480 1.31876 1.35635 Alpha virt. eigenvalues -- 1.38396 1.40451 1.53618 1.57415 1.60809 Alpha virt. eigenvalues -- 1.60956 1.69991 1.74194 1.77444 1.79362 Alpha virt. eigenvalues -- 1.86264 2.00180 2.01599 2.01904 2.05650 Alpha virt. eigenvalues -- 2.06842 2.07575 2.08641 2.09294 2.24527 Alpha virt. eigenvalues -- 2.26507 2.29909 2.36641 2.42865 2.45052 Alpha virt. eigenvalues -- 2.54888 2.59006 2.63923 2.65015 2.86215 Alpha virt. eigenvalues -- 2.89035 2.94912 2.95744 2.98568 3.04441 Alpha virt. eigenvalues -- 3.12485 3.21278 3.30849 3.35150 3.42317 Alpha virt. eigenvalues -- 3.56893 3.61112 4.36562 4.39004 4.53548 Alpha virt. eigenvalues -- 4.77305 4.78690 4.87580 5.23126 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.427991 -0.100474 -0.100474 0.001706 0.001706 0.255079 2 C -0.100474 5.229960 0.496060 0.367638 -0.013812 0.412781 3 C -0.100474 0.496060 5.229960 -0.013812 0.367638 -0.065121 4 H 0.001706 0.367638 -0.013812 0.385603 0.000072 -0.015046 5 H 0.001706 -0.013812 0.367638 0.000072 0.385603 0.001790 6 C 0.255079 0.412781 -0.065121 -0.015046 0.001790 4.005677 7 O -0.063806 -0.067445 0.003983 0.000604 -0.000025 0.642494 8 C 0.255079 -0.065121 0.412781 0.001790 -0.015046 -0.030852 9 O -0.063806 0.003983 -0.067445 -0.000025 0.000604 -0.000246 7 8 9 1 O -0.063806 0.255079 -0.063806 2 C -0.067445 -0.065121 0.003983 3 C 0.003983 0.412781 -0.067445 4 H 0.000604 0.001790 -0.000025 5 H -0.000025 -0.015046 0.000604 6 C 0.642494 -0.030852 -0.000246 7 O 7.979309 -0.000246 -0.000023 8 C -0.000246 4.005677 0.642494 9 O -0.000023 0.642494 7.979309 Mulliken charges: 1 1 O -0.613002 2 C -0.263570 3 C -0.263570 4 H 0.271470 5 H 0.271470 6 C 0.793444 7 O -0.494844 8 C 0.793444 9 O -0.494844 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.613002 2 C 0.007901 3 C 0.007901 6 C 0.793444 7 O -0.494844 8 C 0.793444 9 O -0.494844 Electronic spatial extent (au): = 598.4412 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 4.5680 Z= 0.0000 Tot= 4.5680 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.0818 YY= -36.1877 ZZ= -37.0640 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.3040 YY= 4.5901 ZZ= 3.7138 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 5.8239 ZZZ= 0.0000 XYY= 0.0000 XXY= 13.3269 XXZ= 0.0002 XZZ= 0.0000 YZZ= -4.4360 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -549.2206 YYYY= -196.3013 ZZZZ= -31.8546 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -106.6996 XXZZ= -80.0542 YYZZ= -44.0101 XXYZ= -0.0002 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.786132762560D+02 E-N=-1.444003467442D+03 KE= 3.765366097231D+02 1\1\GINC-CX1-15-34-1\FOpt\RHF\6-31G(d)\C4H2O3\SCAN-USER-1\05-Feb-2014\ 0\\# opt=tight hf/6-31g(d) geom=connectivity int=ultrafine scf=conver= 9\\Title Card Required\\0,1\O,2.2815705045,0.5334675116,0.1681261504\C ,1.6131077606,2.6538527772,-0.4066752379\C,0.530652328,1.9035663916,-0 .4066671431\H,1.7283169646,3.6964523381,-0.6208495778\H,-0.4860632921, 2.1615862352,-0.6208464158\C,2.768157238,1.7871080792,-0.0357308677\O, 3.9015128531,2.0647351755,0.0772846498\C,0.9369015732,0.5177974989,-0. 0357338342\O,0.2791802229,-0.4460356722,0.0772816863\\Version=ES64L-G0 9RevD.01\State=1-A\HF=-377.2301663\RMSD=4.801e-10\RMSF=2.005e-06\Dipol e=-0.9882341,1.4257431,-0.4695888\Quadrupole=-3.0771917,0.2715762,2.80 56154,-4.467521,0.0935879,-0.1350321\PG=C01 [X(C4H2O3)]\\@ IN SO FAR AS QUANTUM MECHANICS IS CORRECT, CHEMICAL QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS. -- EYRING, WALTER, & KIMBALL, 1944 Job cpu time: 0 days 0 hours 3 minutes 34.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 5 15:43:57 2014.