Entering Link 1 = C:\G09W\l1.exe PID= 4540. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 04-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\ecm10\Desktop\3rd year BEARPARK complabs\Diels Alder\malei c anhydride initial opt.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- maleic anhydride initial opt ---------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.11864 0.69492 0. O 1.31173 0.69492 0. C 1.81372 2.03431 0. C 0.63716 3.00447 0. C -0.61419 2.13711 0. H 0.66855 3.66366 -0.90191 H -1.24247 2.33907 -0.90191 O 2.62663 2.17153 -1.16844 O -0.53243 -0.01861 -1.16815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4304 estimate D2E/DX2 ! ! R2 R(1,5) 1.525 estimate D2E/DX2 ! ! R3 R(1,9) 1.43 estimate D2E/DX2 ! ! R4 R(2,3) 1.4304 estimate D2E/DX2 ! ! R5 R(3,4) 1.525 estimate D2E/DX2 ! ! R6 R(3,8) 1.43 estimate D2E/DX2 ! ! R7 R(4,5) 1.5226 estimate D2E/DX2 ! ! R8 R(4,6) 1.1176 estimate D2E/DX2 ! ! R9 R(5,7) 1.1176 estimate D2E/DX2 ! ! A1 A(2,1,5) 108.9629 estimate D2E/DX2 ! ! A2 A(2,1,9) 106.8196 estimate D2E/DX2 ! ! A3 A(5,1,9) 112.2011 estimate D2E/DX2 ! ! A4 A(1,2,3) 110.5455 estimate D2E/DX2 ! ! A5 A(2,3,4) 108.9629 estimate D2E/DX2 ! ! A6 A(2,3,8) 106.8196 estimate D2E/DX2 ! ! A7 A(4,3,8) 112.1816 estimate D2E/DX2 ! ! A8 A(3,4,5) 105.7643 estimate D2E/DX2 ! ! A9 A(3,4,6) 110.7068 estimate D2E/DX2 ! ! A10 A(5,4,6) 111.0451 estimate D2E/DX2 ! ! A11 A(1,5,4) 105.7644 estimate D2E/DX2 ! ! A12 A(1,5,7) 110.7069 estimate D2E/DX2 ! ! A13 A(4,5,7) 111.045 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(9,1,2,3) 121.4173 estimate D2E/DX2 ! ! D3 D(2,1,5,4) 0.0 estimate D2E/DX2 ! ! D4 D(2,1,5,7) 120.3722 estimate D2E/DX2 ! ! D5 D(9,1,5,4) -118.0794 estimate D2E/DX2 ! ! D6 D(9,1,5,7) 2.2928 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,3,8) -121.3939 estimate D2E/DX2 ! ! D9 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D10 D(2,3,4,6) -120.3722 estimate D2E/DX2 ! ! D11 D(8,3,4,5) 118.0675 estimate D2E/DX2 ! ! D12 D(8,3,4,6) -2.3047 estimate D2E/DX2 ! ! D13 D(3,4,5,1) 0.0 estimate D2E/DX2 ! ! D14 D(3,4,5,7) -120.1512 estimate D2E/DX2 ! ! D15 D(6,4,5,1) 120.1511 estimate D2E/DX2 ! ! D16 D(6,4,5,7) -0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 48 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118644 0.694915 0.000000 2 8 0 1.311727 0.694915 0.000000 3 6 0 1.813718 2.034305 0.000000 4 6 0 0.637163 3.004472 -0.000001 5 6 0 -0.614188 2.137114 -0.000001 6 1 0 0.668552 3.663663 -0.901905 7 1 0 -1.242467 2.339067 -0.901905 8 8 0 2.626629 2.171525 -1.168437 9 8 0 -0.532429 -0.018609 -1.168146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430371 0.000000 3 C 2.351167 1.430371 0.000000 4 C 2.430082 2.406053 1.524961 0.000000 5 C 1.524960 2.406052 2.430082 1.522560 0.000000 6 H 3.201027 3.168686 2.186240 1.117564 2.188425 7 H 2.186240 3.168687 3.201028 2.188425 1.117564 8 O 3.328986 2.296648 1.430000 2.452961 3.445189 9 O 1.430000 2.296648 3.329178 3.445509 2.453241 6 7 8 9 6 H 0.000000 7 H 2.325199 0.000000 8 O 2.476203 3.881883 0.000000 9 O 3.882315 2.476626 3.844000 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.175579 -0.078645 -0.444542 2 8 0 0.000120 -0.866832 -0.651947 3 6 0 -1.175588 -0.078977 -0.444691 4 6 0 -0.761508 1.340382 -0.071241 5 6 0 0.761052 1.340596 -0.071145 6 1 0 -1.162930 1.617489 0.934254 7 1 0 1.162269 1.617817 0.934402 8 8 0 -1.921845 -0.715168 0.596108 9 8 0 1.922155 -0.714931 0.595970 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9754985 2.6246741 2.0629944 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.4216656891 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 67 RedAO= T NBF= 67 NBsUse= 67 1.00D-06 NBFU= 67 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3428322. SCF Done: E(RHF) = -374.758482576 A.U. after 19 cycles Convg = 0.4539D-08 -V/T = 2.0071 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.57341 -20.52129 -20.52102 -11.41175 -11.41085 Alpha occ. eigenvalues -- -11.31023 -11.30988 -1.49743 -1.33570 -1.30327 Alpha occ. eigenvalues -- -1.13018 -0.97875 -0.84205 -0.80935 -0.69954 Alpha occ. eigenvalues -- -0.67186 -0.63583 -0.60848 -0.59007 -0.56218 Alpha occ. eigenvalues -- -0.49964 -0.49712 -0.48187 -0.46814 -0.39037 Alpha virt. eigenvalues -- -0.03501 0.02554 0.04262 0.20678 0.27490 Alpha virt. eigenvalues -- 0.32622 0.32756 0.37153 0.41051 0.46456 Alpha virt. eigenvalues -- 0.47932 0.55165 0.85296 0.90465 0.91314 Alpha virt. eigenvalues -- 0.92530 0.93059 0.97133 0.97249 0.98712 Alpha virt. eigenvalues -- 1.01812 1.03356 1.10727 1.14226 1.15690 Alpha virt. eigenvalues -- 1.29742 1.42526 1.71926 1.74632 1.83163 Alpha virt. eigenvalues -- 1.86092 1.90928 1.92590 1.96550 2.00308 Alpha virt. eigenvalues -- 2.08229 2.10038 2.26715 2.53227 3.13489 Alpha virt. eigenvalues -- 3.47864 3.55172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.841856 0.209983 -0.092457 -0.089771 0.173786 0.004551 2 O 0.209983 8.384693 0.209999 -0.066682 -0.066688 0.001857 3 C -0.092457 0.209999 4.841959 0.173802 -0.089776 -0.038884 4 C -0.089771 -0.066682 0.173802 5.566259 0.422048 0.358581 5 C 0.173786 -0.066688 -0.089776 0.422048 5.566338 -0.040863 6 H 0.004551 0.001857 -0.038884 0.358581 -0.040863 0.376919 7 H -0.038880 0.001857 0.004552 -0.040866 0.358585 0.000816 8 O 0.000792 -0.043690 0.365973 -0.053753 -0.001741 0.002459 9 O 0.366056 -0.043688 0.000791 -0.001736 -0.053739 0.000023 7 8 9 1 C -0.038880 0.000792 0.366056 2 O 0.001857 -0.043690 -0.043688 3 C 0.004552 0.365973 0.000791 4 C -0.040866 -0.053753 -0.001736 5 C 0.358585 -0.001741 -0.053739 6 H 0.000816 0.002459 0.000023 7 H 0.376935 0.000023 0.002456 8 O 0.000023 8.126696 0.000073 9 O 0.002456 0.000073 8.126646 Mulliken atomic charges: 1 1 C 0.624084 2 O -0.587640 3 C 0.624041 4 C -0.267881 5 C -0.267950 6 H 0.334539 7 H 0.334521 8 O -0.396832 9 O -0.396882 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.624084 2 O -0.587640 3 C 0.624041 4 C 0.066659 5 C 0.066571 8 O -0.396832 9 O -0.396882 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 592.8733 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0018 Y= 4.5577 Z= -0.9911 Tot= 4.6642 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.4042 YY= -42.4920 ZZ= -37.6580 XY= 0.0002 XZ= -0.0001 YZ= 3.9458 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2194 YY= -0.3073 ZZ= 4.5267 XY= 0.0002 XZ= -0.0001 YZ= 3.9458 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0076 YYY= -10.0485 ZZZ= 7.1632 XYY= -0.0002 XXY= 6.1618 XXZ= -6.9096 XZZ= 0.0002 YZZ= -0.5785 YYZ= 7.6490 XYZ= -0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.2160 YYYY= -245.0136 ZZZZ= -82.9143 XXXY= 0.0013 XXXZ= -0.0063 YYYX= -0.0009 YYYZ= 11.8023 ZZZX= -0.0010 ZZZY= 4.9669 XXYY= -111.8099 XXZZ= -82.0479 YYZZ= -50.8849 XXYZ= 11.5181 YYXZ= 0.0010 ZZXY= -0.0006 N-N= 2.644216656891D+02 E-N=-1.408344196361D+03 KE= 3.721044199059D+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 6 -0.001643798 -0.043094917 -0.212558822 2 8 -0.010930050 0.015793036 0.075304790 3 6 0.040843126 -0.013564859 -0.212591880 4 6 -0.098579293 -0.091080186 -0.033404817 5 6 0.119878326 0.060327839 -0.033409804 6 1 0.004432773 0.008579806 0.044005523 7 1 -0.009586889 -0.001141349 0.044002682 8 8 -0.066569126 0.001294142 0.164331879 9 8 0.022154931 0.062886488 0.164320448 ------------------------------------------------------------------- Cartesian Forces: Max 0.212591880 RMS 0.087205203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.172020069 RMS 0.050928908 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 --- 0.00484 0.00920 0.03520 0.03557 0.05481 Eigenvalues --- 0.06727 0.09074 0.10700 0.17501 0.18280 Eigenvalues --- 0.23853 0.24885 0.29150 0.29570 0.29938 Eigenvalues --- 0.31812 0.31812 0.39536 0.40231 0.40989 Eigenvalues --- 0.40989 RFO step: Lambda=-2.06013571D-01 EMin= 4.84084066D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.545 Iteration 1 RMS(Cart)= 0.05996713 RMS(Int)= 0.00466067 Iteration 2 RMS(Cart)= 0.00538539 RMS(Int)= 0.00115038 Iteration 3 RMS(Cart)= 0.00002131 RMS(Int)= 0.00115019 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00115019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70301 -0.02627 0.00000 -0.02302 -0.02312 2.67989 R2 2.88176 -0.01442 0.00000 -0.01567 -0.01564 2.86612 R3 2.70231 -0.17202 0.00000 -0.15226 -0.15226 2.55005 R4 2.70301 -0.02628 0.00000 -0.02303 -0.02313 2.67988 R5 2.88176 -0.01440 0.00000 -0.01565 -0.01562 2.86614 R6 2.70231 -0.17199 0.00000 -0.15223 -0.15223 2.55008 R7 2.87722 -0.12718 0.00000 -0.13707 -0.13695 2.74027 R8 2.11189 -0.03033 0.00000 -0.03154 -0.03154 2.08035 R9 2.11189 -0.03033 0.00000 -0.03154 -0.03154 2.08035 A1 1.90176 0.00294 0.00000 0.01011 0.00896 1.91073 A2 1.86435 0.03447 0.00000 0.06715 0.06467 1.92902 A3 1.95828 0.02722 0.00000 0.05135 0.04864 2.00692 A4 1.92938 -0.02507 0.00000 -0.03798 -0.03730 1.89208 A5 1.90176 0.00294 0.00000 0.01011 0.00896 1.91072 A6 1.86435 0.03447 0.00000 0.06716 0.06468 1.92903 A7 1.95794 0.02725 0.00000 0.05140 0.04869 2.00663 A8 1.84594 0.00959 0.00000 0.00888 0.00902 1.85496 A9 1.93220 0.01028 0.00000 0.02772 0.02649 1.95868 A10 1.93810 0.01729 0.00000 0.03938 0.03799 1.97609 A11 1.84594 0.00960 0.00000 0.00888 0.00903 1.85497 A12 1.93220 0.01027 0.00000 0.02772 0.02648 1.95868 A13 1.93810 0.01729 0.00000 0.03937 0.03798 1.97608 D1 0.00000 -0.02507 0.00000 -0.04730 -0.04793 -0.04792 D2 2.11913 0.02945 0.00000 0.05938 0.06086 2.17999 D3 0.00000 0.01484 0.00000 0.02800 0.02920 0.02920 D4 2.10089 0.04704 0.00000 0.09589 0.09718 2.19807 D5 -2.06087 -0.04629 0.00000 -0.09291 -0.09348 -2.15436 D6 0.04002 -0.01409 0.00000 -0.02503 -0.02550 0.01452 D7 0.00000 0.02507 0.00000 0.04730 0.04792 0.04792 D8 -2.11872 -0.02948 0.00000 -0.05942 -0.06090 -2.17963 D9 0.00000 -0.01484 0.00000 -0.02800 -0.02919 -0.02919 D10 -2.10089 -0.04705 0.00000 -0.09589 -0.09718 -2.19807 D11 2.06067 0.04629 0.00000 0.09291 0.09348 2.15415 D12 -0.04022 0.01409 0.00000 0.02502 0.02549 -0.01473 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.09703 -0.02773 0.00000 -0.06045 -0.06102 -2.15805 D15 2.09703 0.02773 0.00000 0.06045 0.06102 2.15805 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.172020 0.000450 NO RMS Force 0.050929 0.000300 NO Maximum Displacement 0.162539 0.001800 NO RMS Displacement 0.058047 0.001200 NO Predicted change in Energy=-9.694642D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095305 0.705693 -0.057351 2 8 0 1.322291 0.679681 -0.027935 3 6 0 1.795427 2.016236 -0.057359 4 6 0 0.616638 2.970457 -0.040480 5 6 0 -0.575145 2.144374 -0.040475 6 1 0 0.648499 3.686425 -0.876119 7 1 0 -1.256760 2.365798 -0.876114 8 8 0 2.655423 2.191257 -1.082428 9 8 0 -0.561007 -0.038553 -1.082134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418139 0.000000 3 C 2.300519 1.418133 0.000000 4 C 2.374090 2.397031 1.516695 0.000000 5 C 1.516686 2.397028 2.374092 1.450089 0.000000 6 H 3.179370 3.195923 2.185256 1.100871 2.138581 7 H 2.185246 3.195919 3.179371 2.138578 1.100872 8 O 3.290014 2.274657 1.349443 2.418564 3.394766 9 O 1.349429 2.274644 3.290152 3.395000 2.418765 6 7 8 9 6 H 0.000000 7 H 2.318204 0.000000 8 O 2.511142 3.921506 0.000000 9 O 3.921837 2.511457 3.913755 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.150260 -0.113580 -0.381935 2 8 0 0.000093 -0.920453 -0.574781 3 6 0 -1.150259 -0.113822 -0.382067 4 6 0 -0.725206 1.316577 -0.110678 5 6 0 0.724883 1.316723 -0.110596 6 1 0 -1.159358 1.710287 0.821214 7 1 0 1.158846 1.710519 0.821348 8 8 0 -1.956771 -0.655871 0.554264 9 8 0 1.956984 -0.655701 0.554153 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3062107 2.6645049 2.0650327 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 269.1383009702 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 67 RedAO= T NBF= 67 NBsUse= 67 1.00D-06 NBFU= 67 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3428322. SCF Done: E(RHF) = -374.864546298 A.U. after 17 cycles Convg = 0.5953D-08 -V/T = 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019144381 -0.056423336 -0.189414816 2 8 -0.011547826 0.016682268 0.069191693 3 6 0.059477660 -0.001855732 -0.189454064 4 6 -0.080328876 -0.074657172 -0.025256579 5 6 0.098094864 0.049008993 -0.025266360 6 1 0.006108061 0.010657631 0.036682596 7 1 -0.012121751 -0.001979420 0.036680853 8 8 -0.067647684 -0.003594651 0.143427194 9 8 0.027109933 0.062161421 0.143409484 ------------------------------------------------------------------- Cartesian Forces: Max 0.189454064 RMS 0.077628481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.152547501 RMS 0.044182151 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.06D-01 DEPred=-9.69D-02 R= 1.09D+00 SS= 1.41D+00 RLast= 3.83D-01 DXNew= 5.0454D-01 1.1486D+00 Trust test= 1.09D+00 RLast= 3.83D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.594 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10146245 RMS(Int)= 0.03948439 Iteration 2 RMS(Cart)= 0.04128270 RMS(Int)= 0.00725148 Iteration 3 RMS(Cart)= 0.00060270 RMS(Int)= 0.00722724 Iteration 4 RMS(Cart)= 0.00000366 RMS(Int)= 0.00722724 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00722724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67989 -0.01528 -0.04623 0.00000 -0.04696 2.63294 R2 2.86612 -0.00905 -0.03127 0.00000 -0.03099 2.83513 R3 2.55005 -0.15255 -0.30451 0.00000 -0.30451 2.24554 R4 2.67988 -0.01529 -0.04625 0.00000 -0.04698 2.63291 R5 2.86614 -0.00905 -0.03124 0.00000 -0.03096 2.83517 R6 2.55008 -0.15253 -0.30446 0.00000 -0.30446 2.24561 R7 2.74027 -0.09485 -0.27390 0.00000 -0.27298 2.46729 R8 2.08035 -0.02074 -0.06309 0.00000 -0.06309 2.01726 R9 2.08035 -0.02074 -0.06309 0.00000 -0.06309 2.01726 A1 1.91073 -0.00564 0.01793 0.00000 0.00912 1.91985 A2 1.92902 0.03146 0.12934 0.00000 0.11344 2.04246 A3 2.00692 0.02632 0.09727 0.00000 0.07932 2.08624 A4 1.89208 -0.01103 -0.07460 0.00000 -0.06883 1.82326 A5 1.91072 -0.00564 0.01793 0.00000 0.00912 1.91984 A6 1.92903 0.03146 0.12936 0.00000 0.11345 2.04248 A7 2.00663 0.02635 0.09738 0.00000 0.07943 2.08606 A8 1.85496 0.01051 0.01805 0.00000 0.01946 1.87442 A9 1.95868 0.00662 0.05297 0.00000 0.04487 2.00356 A10 1.97609 0.01581 0.07597 0.00000 0.06701 2.04310 A11 1.85497 0.01051 0.01806 0.00000 0.01947 1.87444 A12 1.95868 0.00662 0.05296 0.00000 0.04487 2.00355 A13 1.97608 0.01580 0.07596 0.00000 0.06701 2.04309 D1 -0.04792 -0.02284 -0.09585 0.00000 -0.09879 -0.14671 D2 2.17999 0.03022 0.12172 0.00000 0.12999 2.30998 D3 0.02920 0.01422 0.05839 0.00000 0.06477 0.09396 D4 2.19807 0.04547 0.19436 0.00000 0.20075 2.39882 D5 -2.15436 -0.04332 -0.18696 0.00000 -0.18875 -2.34310 D6 0.01452 -0.01206 -0.05100 0.00000 -0.05276 -0.03825 D7 0.04792 0.02284 0.09585 0.00000 0.09879 0.14671 D8 -2.17963 -0.03025 -0.12181 0.00000 -0.13007 -2.30970 D9 -0.02919 -0.01422 -0.05839 0.00000 -0.06477 -0.09396 D10 -2.19807 -0.04548 -0.19436 0.00000 -0.20076 -2.39884 D11 2.15415 0.04332 0.18696 0.00000 0.18876 2.34290 D12 -0.01473 0.01207 0.05099 0.00000 0.05276 0.03803 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.15805 -0.02587 -0.12204 0.00000 -0.12503 -2.28308 D15 2.15805 0.02587 0.12204 0.00000 0.12503 2.28309 D16 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.152548 0.000450 NO RMS Force 0.044182 0.000300 NO Maximum Displacement 0.306269 0.001800 NO RMS Displacement 0.107141 0.001200 NO Predicted change in Energy=-1.668526D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049852 0.725893 -0.168824 2 8 0 1.338419 0.656423 -0.073267 3 6 0 1.760548 1.980765 -0.168848 4 6 0 0.576700 2.901257 -0.122711 5 6 0 -0.496351 2.157453 -0.122696 6 1 0 0.608856 3.707326 -0.821816 7 1 0 -1.262447 2.410198 -0.821801 8 8 0 2.651950 2.210457 -0.920358 9 8 0 -0.577763 -0.028403 -0.920074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.393289 0.000000 3 C 2.202783 1.393273 0.000000 4 C 2.264266 2.371063 1.500310 0.000000 5 C 1.500284 2.371058 2.264276 1.305636 0.000000 6 H 3.122377 3.224996 2.175724 1.067487 2.027895 7 H 2.175695 3.224986 3.122381 2.027888 1.067488 8 O 3.173085 2.204076 1.188328 2.328112 3.248211 9 O 1.188288 2.204047 3.173136 3.248304 2.328176 6 7 8 9 6 H 0.000000 7 H 2.276910 0.000000 8 O 2.534671 3.920729 0.000000 9 O 3.920891 2.534802 3.929827 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.101395 -0.161124 -0.259368 2 8 0 0.000045 -0.993563 -0.447326 3 6 0 -1.101388 -0.161237 -0.259472 4 6 0 -0.652880 1.266159 -0.148516 5 6 0 0.652756 1.266207 -0.148457 6 1 0 -1.138578 1.829819 0.616932 7 1 0 1.138331 1.829901 0.617047 8 8 0 -1.964876 -0.560736 0.452505 9 8 0 1.964951 -0.560669 0.452434 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0014713 2.8388769 2.1313691 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 281.3087029964 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 67 RedAO= T NBF= 67 NBsUse= 67 1.00D-06 NBFU= 67 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3428322. SCF Done: E(RHF) = -374.993825108 A.U. after 15 cycles Convg = 0.8556D-08 -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 6 -0.001831381 -0.001072555 -0.060412658 2 8 -0.009428397 0.013620431 0.055745286 3 6 0.001659011 0.001360566 -0.060471029 4 6 0.008361004 -0.006467712 -0.009629989 5 6 0.003119700 -0.010095478 -0.009642239 6 1 0.010133893 0.021714531 0.021378582 7 1 -0.023889392 -0.001868057 0.021378618 8 8 0.038717155 0.014125247 0.020845229 9 8 -0.026841591 -0.031316974 0.020808200 ------------------------------------------------------------------- Cartesian Forces: Max 0.060471029 RMS 0.025412418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.039321758 RMS 0.021601428 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 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00480 0.00897 0.02381 0.02490 0.03044 Eigenvalues --- 0.03739 0.09969 0.11754 0.20337 0.20667 Eigenvalues --- 0.23304 0.23647 0.28922 0.29858 0.31332 Eigenvalues --- 0.31812 0.32304 0.39508 0.39895 0.40989 Eigenvalues --- 0.57324 RFO step: Lambda=-8.93137840D-02 EMin= 4.79930522D-03 Quartic linear search produced a step of 0.11999. Iteration 1 RMS(Cart)= 0.13499850 RMS(Int)= 0.02905320 Iteration 2 RMS(Cart)= 0.02445223 RMS(Int)= 0.00974109 Iteration 3 RMS(Cart)= 0.00102988 RMS(Int)= 0.00969232 Iteration 4 RMS(Cart)= 0.00000899 RMS(Int)= 0.00969232 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00969232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63294 0.01788 -0.00563 0.03968 0.03363 2.66657 R2 2.83513 0.00688 -0.00372 0.01909 0.01552 2.85065 R3 2.24554 0.01865 -0.03654 0.04913 0.01260 2.25814 R4 2.63291 0.01788 -0.00564 0.03967 0.03362 2.66653 R5 2.83517 0.00688 -0.00372 0.01906 0.01550 2.85068 R6 2.24561 0.01859 -0.03653 0.04902 0.01249 2.25810 R7 2.46729 0.03932 -0.03276 0.11398 0.08173 2.54902 R8 2.01726 0.00270 -0.00757 0.01155 0.00398 2.02124 R9 2.01726 0.00270 -0.00757 0.01155 0.00398 2.02124 A1 1.91985 -0.02407 0.00109 -0.05065 -0.06129 1.85856 A2 2.04246 0.02540 0.01361 0.12853 0.11709 2.15955 A3 2.08624 0.02783 0.00952 0.13239 0.11935 2.20559 A4 1.82326 0.03180 -0.00826 0.06642 0.06705 1.89031 A5 1.91984 -0.02406 0.00109 -0.05062 -0.06127 1.85857 A6 2.04248 0.02539 0.01361 0.12854 0.11709 2.15957 A7 2.08606 0.02785 0.00953 0.13248 0.11945 2.20550 A8 1.87442 0.00667 0.00234 0.00821 0.01275 1.88718 A9 2.00356 0.00113 0.00538 0.04501 0.03584 2.03939 A10 2.04310 0.01630 0.00804 0.11415 0.11244 2.15554 A11 1.87444 0.00667 0.00234 0.00822 0.01276 1.88720 A12 2.00355 0.00114 0.00538 0.04501 0.03585 2.03939 A13 2.04309 0.01630 0.00804 0.11414 0.11244 2.15553 D1 -0.14671 -0.01757 -0.01185 -0.10584 -0.12324 -0.26996 D2 2.30998 0.02849 0.01560 0.20249 0.21730 2.52728 D3 0.09396 0.00947 0.00777 0.06369 0.07111 0.16507 D4 2.39882 0.03903 0.02409 0.26692 0.29273 2.69156 D5 -2.34310 -0.03608 -0.02265 -0.24917 -0.27726 -2.62036 D6 -0.03825 -0.00652 -0.00633 -0.04593 -0.05563 -0.09388 D7 0.14671 0.01758 0.01185 0.10585 0.12325 0.26997 D8 -2.30970 -0.02851 -0.01561 -0.20258 -0.21739 -2.52709 D9 -0.09396 -0.00947 -0.00777 -0.06372 -0.07114 -0.16510 D10 -2.39884 -0.03903 -0.02409 -0.26694 -0.29275 -2.69159 D11 2.34290 0.03608 0.02265 0.24917 0.27727 2.62018 D12 0.03803 0.00652 0.00633 0.04595 0.05566 0.09369 D13 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 D14 -2.28308 -0.02185 -0.01500 -0.16890 -0.19304 -2.47612 D15 2.28309 0.02185 0.01500 0.16891 0.19305 2.47614 D16 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.039322 0.000450 NO RMS Force 0.021601 0.000300 NO Maximum Displacement 0.384153 0.001800 NO RMS Displacement 0.148454 0.001200 NO Predicted change in Energy=-8.265571D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080367 0.695466 -0.284821 2 8 0 1.318535 0.685130 -0.100065 3 6 0 1.799730 1.998675 -0.284881 4 6 0 0.598161 2.908248 -0.217623 5 6 0 -0.510430 2.139799 -0.217602 6 1 0 0.669423 3.841786 -0.734788 7 1 0 -1.409616 2.400653 -0.734759 8 8 0 2.855236 2.254778 -0.783067 9 8 0 -0.690611 -0.203167 -0.782791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411088 0.000000 3 C 2.287600 1.411065 0.000000 4 C 2.315452 2.339875 1.508514 0.000000 5 C 1.508499 2.339869 2.315444 1.348884 0.000000 6 H 3.265575 3.284615 2.208409 1.069593 2.134548 7 H 2.208395 3.284610 3.265559 2.134538 1.069595 8 O 3.361170 2.300377 1.194936 2.416844 3.414773 9 O 1.194954 2.300404 3.361223 3.414858 2.416897 6 7 8 9 6 H 0.000000 7 H 2.529677 0.000000 8 O 2.701611 4.267619 0.000000 9 O 4.267744 2.701694 4.314455 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.143800 -0.167404 -0.142497 2 8 0 0.000014 -0.959597 -0.377769 3 6 0 -1.143800 -0.167467 -0.142559 4 6 0 -0.674482 1.265995 -0.119293 5 6 0 0.674402 1.266017 -0.119244 6 1 0 -1.264918 1.958543 0.442661 7 1 0 1.264759 1.958589 0.442766 8 8 0 -2.157195 -0.588973 0.329919 9 8 0 2.157261 -0.588929 0.329868 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3551431 2.5100479 1.8928138 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3301871985 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 67 RedAO= T NBF= 67 NBsUse= 67 1.00D-06 NBFU= 67 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3428322. DSYEVD returned Info= 2379 IAlg= 4 N= 67 NDim= 67 NE2= 461825 trying DSYEV. SCF Done: E(RHF) = -375.059539711 A.U. after 15 cycles Convg = 0.5308D-08 -V/T = 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002499918 0.004126690 -0.024187964 2 8 -0.004428125 0.006377228 0.006860707 3 6 -0.004785478 -0.000886882 -0.024196868 4 6 -0.023947028 -0.031088033 -0.023325043 5 6 0.037505416 0.011520244 -0.023335750 6 1 0.000591814 0.010108369 0.019885410 7 1 -0.009673151 0.002992708 0.019886561 8 8 -0.005274662 -0.006019979 0.024203437 9 8 0.007511295 0.002869655 0.024209511 ------------------------------------------------------------------- Cartesian Forces: Max 0.037505416 RMS 0.016985131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.029746703 RMS 0.011230649 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= -6.57D-02 DEPred=-8.27D-02 R= 7.95D-01 SS= 1.41D+00 RLast= 8.04D-01 DXNew= 8.4853D-01 2.4126D+00 Trust test= 7.95D-01 RLast= 8.04D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00487 0.00891 0.01299 0.01566 0.01585 Eigenvalues --- 0.05169 0.11597 0.13040 0.21107 0.22669 Eigenvalues --- 0.23385 0.23566 0.28868 0.29835 0.31602 Eigenvalues --- 0.31812 0.32757 0.39872 0.40352 0.40989 Eigenvalues --- 0.62589 RFO step: Lambda=-4.63773779D-02 EMin= 4.86798238D-03 Quartic linear search produced a step of 0.72319. Iteration 1 RMS(Cart)= 0.09697969 RMS(Int)= 0.07169130 Iteration 2 RMS(Cart)= 0.06056435 RMS(Int)= 0.02207170 Iteration 3 RMS(Cart)= 0.00535378 RMS(Int)= 0.02140629 Iteration 4 RMS(Cart)= 0.00006359 RMS(Int)= 0.02140618 Iteration 5 RMS(Cart)= 0.00000167 RMS(Int)= 0.02140618 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.02140618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66657 -0.01280 0.02432 -0.05745 -0.03827 2.62830 R2 2.85065 -0.00345 0.01123 -0.02500 -0.01175 2.83890 R3 2.25814 -0.01608 0.00911 -0.04374 -0.03463 2.22350 R4 2.66653 -0.01279 0.02432 -0.05742 -0.03824 2.62829 R5 2.85068 -0.00345 0.01121 -0.02500 -0.01175 2.83892 R6 2.25810 -0.01604 0.00903 -0.04354 -0.03451 2.22359 R7 2.54902 -0.02975 0.05911 -0.16644 -0.10102 2.44800 R8 2.02124 -0.00075 0.00288 -0.00387 -0.00099 2.02025 R9 2.02124 -0.00075 0.00288 -0.00387 -0.00100 2.02025 A1 1.85856 -0.00173 -0.04432 0.04028 -0.01589 1.84267 A2 2.15955 -0.00238 0.08468 -0.04038 0.00268 2.16223 A3 2.20559 0.01103 0.08632 0.02694 0.07228 2.27787 A4 1.89031 -0.00114 0.04849 -0.05164 0.01195 1.90226 A5 1.85857 -0.00174 -0.04431 0.04026 -0.01592 1.84266 A6 2.15957 -0.00238 0.08468 -0.04035 0.00268 2.16225 A7 2.20550 0.01104 0.08638 0.02698 0.07236 2.27786 A8 1.88718 0.00173 0.00922 0.00153 0.01202 1.89919 A9 2.03939 0.00485 0.02592 0.09264 0.06967 2.10906 A10 2.15554 0.00505 0.08132 0.05196 0.08863 2.24418 A11 1.88720 0.00173 0.00923 0.00151 0.01199 1.89919 A12 2.03939 0.00485 0.02592 0.09265 0.06969 2.10908 A13 2.15553 0.00505 0.08131 0.05198 0.08865 2.24417 D1 -0.26996 -0.00338 -0.08913 0.10391 0.01344 -0.25651 D2 2.52728 0.01823 0.15715 0.18682 0.32966 2.85694 D3 0.16507 0.00226 0.05142 -0.05654 -0.00881 0.15627 D4 2.69156 0.01941 0.21170 0.15303 0.36404 3.05560 D5 -2.62036 -0.01655 -0.20051 -0.12512 -0.33424 -2.95461 D6 -0.09388 0.00060 -0.04023 0.08445 0.03861 -0.05527 D7 0.26997 0.00338 0.08914 -0.10391 -0.01343 0.25654 D8 -2.52709 -0.01824 -0.15722 -0.18691 -0.32980 -2.85689 D9 -0.16510 -0.00226 -0.05145 0.05651 0.00875 -0.15635 D10 -2.69159 -0.01941 -0.21172 -0.15303 -0.36406 -3.05565 D11 2.62018 0.01655 0.20052 0.12518 0.33432 2.95449 D12 0.09369 -0.00060 0.04025 -0.08437 -0.03850 0.05519 D13 0.00002 0.00000 0.00001 0.00002 0.00004 0.00005 D14 -2.47612 -0.01835 -0.13961 -0.24259 -0.39879 -2.87491 D15 2.47614 0.01835 0.13962 0.24261 0.39883 2.87497 D16 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.029747 0.000450 NO RMS Force 0.011231 0.000300 NO Maximum Displacement 0.394613 0.001800 NO RMS Displacement 0.152616 0.001200 NO Predicted change in Energy=-4.237912D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067649 0.697399 -0.403406 2 8 0 1.308609 0.699430 -0.202555 3 6 0 1.793441 1.987438 -0.403512 4 6 0 0.585162 2.880048 -0.389532 5 6 0 -0.479499 2.142058 -0.389513 6 1 0 0.672625 3.924165 -0.601843 7 1 0 -1.487914 2.426549 -0.601810 8 8 0 2.929583 2.241580 -0.574247 9 8 0 -0.704297 -0.277298 -0.573978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.390837 0.000000 3 C 2.264477 1.390830 0.000000 4 C 2.278226 2.305088 1.502294 0.000000 5 C 1.502283 2.305094 2.278236 1.295427 0.000000 6 H 3.316535 3.311015 2.246437 1.069068 2.132693 7 H 2.246437 3.311024 3.316539 2.132690 1.069068 8 O 3.375956 2.268026 1.176672 2.436816 3.415534 9 O 1.176627 2.267982 3.375912 3.415488 2.436770 6 7 8 9 6 H 0.000000 7 H 2.628836 0.000000 8 O 2.815265 4.421454 0.000000 9 O 4.421423 2.815248 4.421520 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.132243 -0.165337 -0.025045 2 8 0 -0.000001 -0.950071 -0.216471 3 6 0 -1.132234 -0.165327 -0.025064 4 6 0 -0.647694 1.256340 -0.056232 5 6 0 0.647733 1.256330 -0.056180 6 1 0 -1.314403 2.067148 0.146239 7 1 0 1.314434 2.067130 0.146352 8 8 0 -2.210779 -0.601597 0.150906 9 8 0 2.210740 -0.601621 0.150882 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7739622 2.4984978 1.8466889 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.5765201936 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 67 RedAO= T NBF= 67 NBsUse= 67 1.00D-06 NBFU= 67 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3428322. SCF Done: E(RHF) = -375.095467137 A.U. after 15 cycles Convg = 0.7184D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005650325 0.014374531 0.013699924 2 8 0.002147996 -0.003088660 -0.011000536 3 6 -0.015366183 -0.000227681 0.013691420 4 6 0.025896625 0.018299857 -0.017704000 5 6 -0.026219056 -0.017821399 -0.017697504 6 1 -0.000587661 -0.000540287 0.009687743 7 1 0.000712071 0.000359919 0.009689266 8 8 0.017925509 0.004076766 -0.000176748 9 8 -0.010159625 -0.015433046 -0.000189566 ------------------------------------------------------------------- Cartesian Forces: Max 0.026219056 RMS 0.012896516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.030142844 RMS 0.007383816 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= -3.59D-02 DEPred=-4.24D-02 R= 8.48D-01 SS= 1.41D+00 RLast= 1.04D+00 DXNew= 1.4270D+00 3.1180D+00 Trust test= 8.48D-01 RLast= 1.04D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00477 0.00590 0.00631 0.00726 0.01172 Eigenvalues --- 0.04875 0.15014 0.15042 0.20389 0.22578 Eigenvalues --- 0.24985 0.25069 0.28805 0.29831 0.31801 Eigenvalues --- 0.31812 0.33426 0.39801 0.40402 0.40989 Eigenvalues --- 0.71997 RFO step: Lambda=-1.72730731D-02 EMin= 4.76557234D-03 Quartic linear search produced a step of 0.21337. Iteration 1 RMS(Cart)= 0.08115101 RMS(Int)= 0.02782247 Iteration 2 RMS(Cart)= 0.01872906 RMS(Int)= 0.00983856 Iteration 3 RMS(Cart)= 0.00049996 RMS(Int)= 0.00981941 Iteration 4 RMS(Cart)= 0.00000294 RMS(Int)= 0.00981941 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00981941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62830 0.00440 -0.00817 0.01493 0.00011 2.62841 R2 2.83890 -0.00015 -0.00251 -0.00361 -0.00353 2.83537 R3 2.22350 0.01831 -0.00739 0.03010 0.02271 2.24621 R4 2.62829 0.00439 -0.00816 0.01492 0.00010 2.62839 R5 2.83892 -0.00016 -0.00251 -0.00363 -0.00356 2.83537 R6 2.22359 0.01821 -0.00736 0.02985 0.02249 2.24608 R7 2.44800 0.03014 -0.02155 0.08524 0.07177 2.51977 R8 2.02025 -0.00250 -0.00021 -0.01026 -0.01047 2.00977 R9 2.02025 -0.00250 -0.00021 -0.01026 -0.01047 2.00977 A1 1.84267 -0.00013 -0.00339 0.01540 0.00615 1.84882 A2 2.16223 -0.00008 0.00057 -0.00715 -0.01022 2.15201 A3 2.27787 0.00018 0.01542 -0.01219 -0.00034 2.27753 A4 1.90226 0.00688 0.00255 0.04522 0.03346 1.93572 A5 1.84266 -0.00012 -0.00340 0.01543 0.00618 1.84883 A6 2.16225 -0.00008 0.00057 -0.00717 -0.01024 2.15201 A7 2.27786 0.00018 0.01544 -0.01220 -0.00034 2.27752 A8 1.89919 -0.00231 0.00256 0.00194 -0.00351 1.89568 A9 2.10906 0.00232 0.01487 0.03150 0.01886 2.12792 A10 2.24418 0.00186 0.01891 0.02248 0.01388 2.25806 A11 1.89919 -0.00230 0.00256 0.00194 -0.00350 1.89569 A12 2.10908 0.00232 0.01487 0.03148 0.01884 2.12792 A13 2.24417 0.00186 0.01891 0.02247 0.01388 2.25805 D1 -0.25651 0.00594 0.00287 0.26012 0.26438 0.00786 D2 2.85694 0.00507 0.07034 0.12707 0.19710 3.05405 D3 0.15627 -0.00445 -0.00188 -0.16111 -0.16095 -0.00468 D4 3.05560 0.00299 0.07768 0.05725 0.13532 -3.09227 D5 -2.95461 -0.00350 -0.07132 -0.01598 -0.08678 -3.04139 D6 -0.05527 0.00394 0.00824 0.20238 0.20949 0.15422 D7 0.25654 -0.00594 -0.00286 -0.26017 -0.26442 -0.00788 D8 -2.85689 -0.00507 -0.07037 -0.12703 -0.19710 -3.05399 D9 -0.15635 0.00445 0.00187 0.16126 0.16109 0.00474 D10 -3.05565 -0.00299 -0.07768 -0.05718 -0.13526 3.09228 D11 2.95449 0.00350 0.07133 0.01606 0.08687 3.04136 D12 0.05519 -0.00394 -0.00821 -0.20239 -0.20948 -0.15428 D13 0.00005 0.00000 0.00001 -0.00009 -0.00009 -0.00003 D14 -2.87491 -0.00820 -0.08509 -0.24169 -0.32603 3.08225 D15 2.87497 0.00819 0.08510 0.24160 0.32595 -3.08227 D16 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.030143 0.000450 NO RMS Force 0.007384 0.000300 NO Maximum Displacement 0.272115 0.001800 NO RMS Displacement 0.094240 0.001200 NO Predicted change in Energy=-1.400830D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079768 0.691376 -0.401383 2 8 0 1.310033 0.697389 -0.346552 3 6 0 1.803342 1.996693 -0.401460 4 6 0 0.602109 2.888950 -0.511708 5 6 0 -0.493764 2.129324 -0.511634 6 1 0 0.688383 3.948863 -0.526766 7 1 0 -1.516550 2.420475 -0.526627 8 8 0 2.962668 2.252740 -0.457235 9 8 0 -0.726392 -0.304442 -0.457031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.390895 0.000000 3 C 2.291278 1.390884 0.000000 4 C 2.303575 2.308976 1.500412 0.000000 5 C 1.500415 2.308977 2.303568 1.333405 0.000000 6 H 3.349179 3.315269 2.251622 1.063525 2.169890 7 H 2.251625 3.315272 3.349170 2.169887 1.063525 8 O 3.420145 2.272128 1.188574 2.445397 3.459062 9 O 1.188643 2.272202 3.420214 3.459141 2.445468 6 7 8 9 6 H 0.000000 7 H 2.682853 0.000000 8 O 2.837964 4.482895 0.000000 9 O 4.482974 2.838021 4.488690 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.145633 -0.161730 -0.032444 2 8 0 -0.000001 -0.950320 -0.047829 3 6 0 -1.145645 -0.161762 -0.032467 4 6 0 -0.666733 1.259629 0.006626 5 6 0 0.666672 1.259648 0.006611 6 1 0 -1.341471 2.081291 -0.019551 7 1 0 1.341382 2.081333 -0.019572 8 8 0 -2.244312 -0.608440 0.045740 9 8 0 2.244378 -0.608407 0.045735 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8586887 2.4407305 1.8018102 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.7060349719 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 67 RedAO= T NBF= 67 NBsUse= 67 1.00D-06 NBFU= 67 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3428322. SCF Done: E(RHF) = -375.101550612 A.U. after 14 cycles Convg = 0.9140D-08 -V/T = 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001074502 -0.000615357 -0.016234891 2 8 0.000908697 -0.001340613 0.006813467 3 6 0.000083935 -0.001238865 -0.016246557 4 6 -0.016309228 -0.013627312 0.009155222 5 6 0.018479212 0.010486008 0.009143449 6 1 -0.000803509 0.001046870 -0.003260457 7 1 -0.000699057 0.001118956 -0.003260702 8 8 -0.004560135 -0.000159421 0.006945406 9 8 0.001825582 0.004329733 0.006945064 ------------------------------------------------------------------- Cartesian Forces: Max 0.018479212 RMS 0.008197366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021924468 RMS 0.004452237 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 5 6 DE= -6.08D-03 DEPred=-1.40D-02 R= 4.34D-01 Trust test= 4.34D-01 RLast= 7.94D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00459 0.00497 0.00618 0.00757 0.02704 Eigenvalues --- 0.04577 0.15442 0.15947 0.20755 0.22705 Eigenvalues --- 0.24831 0.25011 0.28921 0.29843 0.31794 Eigenvalues --- 0.31812 0.34224 0.40031 0.40286 0.40989 Eigenvalues --- 0.70306 RFO step: Lambda=-3.59684924D-03 EMin= 4.58889310D-03 Quartic linear search produced a step of -0.25152. Iteration 1 RMS(Cart)= 0.04796995 RMS(Int)= 0.00871003 Iteration 2 RMS(Cart)= 0.00517135 RMS(Int)= 0.00237837 Iteration 3 RMS(Cart)= 0.00004973 RMS(Int)= 0.00237775 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00237775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62841 -0.00254 -0.00003 -0.00734 -0.00601 2.62240 R2 2.83537 -0.00122 0.00089 -0.00533 -0.00498 2.83040 R3 2.24621 -0.00495 -0.00571 0.01598 0.01027 2.25648 R4 2.62839 -0.00252 -0.00003 -0.00731 -0.00598 2.62241 R5 2.83537 -0.00121 0.00089 -0.00534 -0.00497 2.83040 R6 2.24608 -0.00481 -0.00566 0.01609 0.01043 2.25651 R7 2.51977 -0.02192 -0.01805 -0.00129 -0.02099 2.49878 R8 2.00977 0.00102 0.00263 -0.00320 -0.00056 2.00921 R9 2.00977 0.00102 0.00263 -0.00320 -0.00056 2.00921 A1 1.84882 0.00135 -0.00155 0.01229 0.00986 1.85868 A2 2.15201 -0.00033 0.00257 -0.00366 -0.00618 2.14583 A3 2.27753 -0.00041 0.00008 0.00474 -0.00034 2.27719 A4 1.93572 -0.00615 -0.00842 -0.01447 -0.01612 1.91959 A5 1.84883 0.00134 -0.00155 0.01229 0.00984 1.85868 A6 2.15201 -0.00033 0.00258 -0.00365 -0.00618 2.14583 A7 2.27752 -0.00041 0.00009 0.00477 -0.00033 2.27719 A8 1.89568 0.00174 0.00088 -0.00538 -0.00183 1.89385 A9 2.12792 0.00025 -0.00474 0.01121 0.00933 2.13725 A10 2.25806 -0.00193 -0.00349 -0.00567 -0.00626 2.25181 A11 1.89569 0.00174 0.00088 -0.00539 -0.00183 1.89385 A12 2.12792 0.00025 -0.00474 0.01120 0.00933 2.13725 A13 2.25805 -0.00193 -0.00349 -0.00566 -0.00624 2.25181 D1 0.00786 -0.00390 -0.06650 0.07325 0.00660 0.01446 D2 3.05405 0.00211 -0.04958 0.20566 0.15495 -3.07418 D3 -0.00468 0.00231 0.04048 -0.04394 -0.00412 -0.00881 D4 -3.09227 0.00125 -0.03404 -0.04632 -0.08111 3.10981 D5 -3.04139 -0.00432 0.02183 -0.18891 -0.16742 3.07438 D6 0.15422 -0.00537 -0.05269 -0.19129 -0.24441 -0.09019 D7 -0.00788 0.00390 0.06651 -0.07320 -0.00653 -0.01442 D8 -3.05399 -0.00211 0.04958 -0.20585 -0.15515 3.07404 D9 0.00474 -0.00231 -0.04052 0.04378 0.00393 0.00867 D10 3.09228 -0.00125 0.03402 0.04627 0.08104 -3.10986 D11 3.04136 0.00432 -0.02185 0.18903 0.16751 -3.07431 D12 -0.15428 0.00538 0.05269 0.19152 0.24463 0.09035 D13 -0.00003 0.00000 0.00002 0.00010 0.00012 0.00008 D14 3.08225 0.00127 0.08200 0.00340 0.08438 -3.11656 D15 -3.08227 -0.00127 -0.08198 -0.00333 -0.08429 3.11663 D16 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 Item Value Threshold Converged? Maximum Force 0.021924 0.000450 NO RMS Force 0.004452 0.000300 NO Maximum Displacement 0.167853 0.001800 NO RMS Displacement 0.051241 0.001200 NO Predicted change in Energy=-3.090343D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071490 0.695210 -0.448267 2 8 0 1.316148 0.688532 -0.435375 3 6 0 1.796840 1.990273 -0.448440 4 6 0 0.597302 2.886121 -0.492256 5 6 0 -0.489441 2.132825 -0.492223 6 1 0 0.677579 3.945306 -0.538433 7 1 0 -1.509445 2.429325 -0.538357 8 8 0 2.958996 2.254194 -0.373622 9 8 0 -0.726428 -0.300418 -0.373421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.387715 0.000000 3 C 2.273290 1.387720 0.000000 4 C 2.291137 2.312871 1.497783 0.000000 5 C 1.497781 2.312870 2.291139 1.322296 0.000000 6 H 3.336519 3.320388 2.254551 1.063227 2.156191 7 H 2.254548 3.320383 3.336521 2.156194 1.063226 8 O 3.408790 2.270255 1.194093 2.447652 3.452609 9 O 1.194077 2.270237 3.408779 3.452595 2.447640 6 7 8 9 6 H 0.000000 7 H 2.661066 0.000000 8 O 2.844624 4.474905 0.000000 9 O 4.474890 2.844612 4.484237 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136645 -0.159974 0.019107 2 8 0 0.000003 -0.955752 0.042159 3 6 0 -1.136644 -0.159969 0.019172 4 6 0 -0.661143 1.260185 -0.001210 5 6 0 0.661152 1.260183 -0.001178 6 1 0 -1.330525 2.086200 0.007605 7 1 0 1.330541 2.086192 0.007657 8 8 0 -2.242125 -0.608055 -0.035499 9 8 0 2.242113 -0.608060 -0.035486 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8440159 2.4537748 1.8072035 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.9857825921 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 67 RedAO= T NBF= 67 NBsUse= 67 1.00D-06 NBFU= 67 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3428322. SCF Done: E(RHF) = -375.102704699 A.U. after 14 cycles Convg = 0.5926D-08 -V/T = 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009788526 -0.014318314 0.009052373 2 8 -0.001295221 0.001877994 -0.002863424 3 6 0.016866118 0.004145483 0.009092427 4 6 -0.006290906 -0.006978984 -0.004372387 5 6 0.008743219 0.003442004 -0.004352262 6 1 0.000416798 0.001178627 0.001531809 7 1 -0.001250032 0.000024161 0.001533235 8 8 -0.014162689 -0.001931408 -0.004818099 9 8 0.006761239 0.012560436 -0.004803672 ------------------------------------------------------------------- Cartesian Forces: Max 0.016866118 RMS 0.007346045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014512664 RMS 0.003801423 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 7 DE= -1.15D-03 DEPred=-3.09D-03 R= 3.73D-01 Trust test= 3.73D-01 RLast= 5.03D-01 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00456 0.00490 0.00727 0.00991 0.02572 Eigenvalues --- 0.06207 0.15616 0.15990 0.21259 0.22702 Eigenvalues --- 0.24396 0.24948 0.28906 0.29847 0.30816 Eigenvalues --- 0.31812 0.32752 0.40000 0.40989 0.43000 Eigenvalues --- 0.62049 RFO step: Lambda=-9.60423000D-04 EMin= 4.56495416D-03 Quartic linear search produced a step of -0.35841. Iteration 1 RMS(Cart)= 0.02461480 RMS(Int)= 0.00091247 Iteration 2 RMS(Cart)= 0.00086767 RMS(Int)= 0.00042574 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00042574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62240 0.00103 0.00215 0.00501 0.00718 2.62958 R2 2.83040 -0.00081 0.00178 -0.00167 0.00010 2.83050 R3 2.25648 -0.01448 -0.00368 -0.01941 -0.02309 2.23339 R4 2.62241 0.00103 0.00214 0.00502 0.00718 2.62959 R5 2.83040 -0.00082 0.00178 -0.00167 0.00011 2.83051 R6 2.25651 -0.01451 -0.00374 -0.01931 -0.02305 2.23346 R7 2.49878 -0.00672 0.00752 -0.03310 -0.02559 2.47318 R8 2.00921 0.00114 0.00020 0.00475 0.00495 2.01416 R9 2.00921 0.00114 0.00020 0.00475 0.00496 2.01416 A1 1.85868 -0.00229 -0.00353 -0.00920 -0.01233 1.84635 A2 2.14583 0.00264 0.00222 0.01066 0.01396 2.15979 A3 2.27719 -0.00017 0.00012 -0.00136 -0.00016 2.27704 A4 1.91959 0.00079 0.00578 0.00182 0.00696 1.92655 A5 1.85868 -0.00229 -0.00353 -0.00920 -0.01233 1.84635 A6 2.14583 0.00264 0.00221 0.01069 0.01397 2.15980 A7 2.27719 -0.00017 0.00012 -0.00133 -0.00015 2.27704 A8 1.89385 0.00188 0.00065 0.00840 0.00891 1.90277 A9 2.13725 -0.00128 -0.00334 -0.00541 -0.00818 2.12907 A10 2.25181 -0.00059 0.00224 -0.00332 -0.00050 2.25130 A11 1.89385 0.00188 0.00066 0.00840 0.00891 1.90276 A12 2.13725 -0.00128 -0.00334 -0.00542 -0.00818 2.12907 A13 2.25181 -0.00059 0.00224 -0.00332 -0.00051 2.25130 D1 0.01446 0.00167 -0.00237 -0.01386 -0.01613 -0.00167 D2 -3.07418 -0.00139 -0.05554 -0.01564 -0.07133 3.13767 D3 -0.00881 -0.00101 0.00148 0.00870 0.01011 0.00131 D4 3.10981 -0.00062 0.02907 -0.00569 0.02347 3.13329 D5 3.07438 0.00248 0.06001 0.01113 0.07099 -3.13782 D6 -0.09019 0.00286 0.08760 -0.00326 0.08435 -0.00584 D7 -0.01442 -0.00167 0.00234 0.01358 0.01583 0.00141 D8 3.07404 0.00140 0.05561 0.01620 0.07197 -3.13717 D9 0.00867 0.00102 -0.00141 -0.00787 -0.00922 -0.00055 D10 -3.10986 0.00063 -0.02905 0.00605 -0.02309 -3.13296 D11 -3.07431 -0.00248 -0.06004 -0.01124 -0.07113 3.13775 D12 0.09035 -0.00287 -0.08768 0.00268 -0.08500 0.00535 D13 0.00008 -0.00001 -0.00004 -0.00050 -0.00054 -0.00046 D14 -3.11656 -0.00042 -0.03024 0.01515 -0.01500 -3.13156 D15 3.11663 0.00041 0.03021 -0.01563 0.01448 3.13111 D16 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 Item Value Threshold Converged? Maximum Force 0.014513 0.000450 NO RMS Force 0.003801 0.000300 NO Maximum Displacement 0.080217 0.001800 NO RMS Displacement 0.024462 0.001200 NO Predicted change in Energy=-1.002505D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075423 0.690556 -0.429633 2 8 0 1.315608 0.689311 -0.392927 3 6 0 1.802569 1.992334 -0.429424 4 6 0 0.595464 2.876880 -0.492689 5 6 0 -0.480153 2.131307 -0.492439 6 1 0 0.675378 3.938755 -0.538179 7 1 0 -1.502555 2.429100 -0.537678 8 8 0 2.952681 2.264129 -0.413752 9 8 0 -0.733507 -0.291004 -0.413674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.391516 0.000000 3 C 2.285055 1.391521 0.000000 4 C 2.287811 2.305216 1.497840 0.000000 5 C 1.497836 2.305214 2.287816 1.308752 0.000000 6 H 3.335607 3.315098 2.251874 1.065848 2.145743 7 H 2.251869 3.315096 3.335615 2.145744 1.065849 8 O 3.412594 2.271672 1.181896 2.436836 3.436304 9 O 1.181859 2.271634 3.412560 3.436262 2.436797 6 7 8 9 6 H 0.000000 7 H 2.649991 0.000000 8 O 2.829481 4.460012 0.000000 9 O 4.459968 2.829449 4.485163 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.142530 -0.164279 -0.001064 2 8 0 0.000000 -0.958597 -0.002193 3 6 0 -1.142525 -0.164263 -0.001309 4 6 0 -0.654359 1.251795 -0.001496 5 6 0 0.654393 1.251783 -0.001726 6 1 0 -1.324970 2.080193 0.006868 7 1 0 1.325021 2.080170 0.006408 8 8 0 -2.242599 -0.596353 0.002370 9 8 0 2.242564 -0.596372 0.002361 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9344398 2.4529703 1.8120043 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.6834995530 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 67 RedAO= T NBF= 67 NBsUse= 67 1.00D-06 NBFU= 67 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3428322. SCF Done: E(RHF) = -375.103359315 A.U. after 13 cycles Convg = 0.6821D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005226772 0.007991939 -0.000071967 2 8 0.001106253 -0.001580679 0.000207113 3 6 -0.009251519 -0.002086028 -0.000242068 4 6 0.007287063 0.006966127 -0.000598861 5 6 -0.009075383 -0.004378995 -0.000689939 6 1 0.000002684 -0.000639345 0.000439515 7 1 0.000598464 -0.000226977 0.000428252 8 8 0.007848691 0.001012751 0.000289395 9 8 -0.003743024 -0.007058793 0.000238561 ------------------------------------------------------------------- Cartesian Forces: Max 0.009251519 RMS 0.004374854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008528699 RMS 0.002400390 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -6.55D-04 DEPred=-1.00D-03 R= 6.53D-01 SS= 1.41D+00 RLast= 2.00D-01 DXNew= 2.4000D+00 5.9873D-01 Trust test= 6.53D-01 RLast= 2.00D-01 DXMaxT set to 1.43D+00 ITU= 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00456 0.00486 0.00718 0.00976 0.02657 Eigenvalues --- 0.06236 0.15654 0.15998 0.21922 0.22686 Eigenvalues --- 0.25000 0.26825 0.28916 0.29839 0.31812 Eigenvalues --- 0.32017 0.33630 0.40010 0.40990 0.44078 Eigenvalues --- 0.85911 RFO step: Lambda=-1.39622133D-04 EMin= 4.56087631D-03 Quartic linear search produced a step of -0.25955. Iteration 1 RMS(Cart)= 0.00480270 RMS(Int)= 0.00006884 Iteration 2 RMS(Cart)= 0.00002148 RMS(Int)= 0.00006540 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62958 -0.00001 -0.00186 -0.00042 -0.00229 2.62729 R2 2.83050 0.00065 -0.00003 0.00059 0.00057 2.83107 R3 2.23339 0.00795 0.00599 0.00240 0.00840 2.24179 R4 2.62959 -0.00002 -0.00186 -0.00043 -0.00231 2.62729 R5 2.83051 0.00065 -0.00003 0.00058 0.00055 2.83106 R6 2.23346 0.00787 0.00598 0.00230 0.00828 2.24174 R7 2.47318 0.00853 0.00664 0.00635 0.01301 2.48619 R8 2.01416 -0.00066 -0.00129 -0.00026 -0.00155 2.01262 R9 2.01416 -0.00066 -0.00129 -0.00026 -0.00155 2.01262 A1 1.84635 0.00156 0.00320 0.00302 0.00631 1.85267 A2 2.15979 -0.00170 -0.00362 -0.00259 -0.00605 2.15374 A3 2.27704 0.00014 0.00004 -0.00046 -0.00026 2.27678 A4 1.92655 0.00014 -0.00181 -0.00211 -0.00400 1.92255 A5 1.84635 0.00157 0.00320 0.00303 0.00632 1.85267 A6 2.15980 -0.00171 -0.00362 -0.00259 -0.00605 2.15374 A7 2.27704 0.00014 0.00004 -0.00047 -0.00026 2.27678 A8 1.90277 -0.00164 -0.00231 -0.00198 -0.00433 1.89844 A9 2.12907 0.00076 0.00212 0.00101 0.00314 2.13221 A10 2.25130 0.00088 0.00013 0.00109 0.00123 2.25253 A11 1.90276 -0.00164 -0.00231 -0.00197 -0.00432 1.89844 A12 2.12907 0.00076 0.00212 0.00103 0.00314 2.13221 A13 2.25130 0.00088 0.00013 0.00110 0.00122 2.25253 D1 -0.00167 0.00001 0.00419 -0.00741 -0.00324 -0.00491 D2 3.13767 0.00013 0.01851 -0.02191 -0.00331 3.13437 D3 0.00131 -0.00002 -0.00262 0.00248 -0.00013 0.00117 D4 3.13329 0.00026 -0.00609 0.01855 0.01246 -3.13744 D5 -3.13782 -0.00016 -0.01842 0.01832 -0.00005 -3.13788 D6 -0.00584 0.00012 -0.02189 0.03439 0.01254 0.00670 D7 0.00141 0.00001 -0.00411 0.00913 0.00505 0.00646 D8 -3.13717 -0.00018 -0.01868 0.01893 0.00017 -3.13700 D9 -0.00055 -0.00003 0.00239 -0.00752 -0.00515 -0.00570 D10 -3.13296 -0.00028 0.00599 -0.02071 -0.01473 3.13550 D11 3.13775 0.00017 0.01846 -0.01823 0.00019 3.13794 D12 0.00535 -0.00008 0.02206 -0.03142 -0.00939 -0.00404 D13 -0.00046 0.00003 0.00014 0.00306 0.00319 0.00273 D14 -3.13156 -0.00027 0.00389 -0.01448 -0.01055 3.14108 D15 3.13111 0.00031 -0.00376 0.01744 0.01364 -3.13843 D16 0.00001 0.00000 -0.00001 -0.00009 -0.00010 -0.00009 Item Value Threshold Converged? Maximum Force 0.008529 0.000450 NO RMS Force 0.002400 0.000300 NO Maximum Displacement 0.010077 0.001800 NO RMS Displacement 0.004802 0.001200 NO Predicted change in Energy=-1.611543D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073740 0.692678 -0.429759 2 8 0 1.315955 0.688832 -0.388792 3 6 0 1.800047 1.991428 -0.431625 4 6 0 0.596593 2.881304 -0.496615 5 6 0 -0.484644 2.131756 -0.497771 6 1 0 0.677504 3.942621 -0.533316 7 1 0 -1.506837 2.428375 -0.535577 8 8 0 2.955481 2.259604 -0.414003 9 8 0 -0.730298 -0.295229 -0.412937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.390304 0.000000 3 C 2.279876 1.390301 0.000000 4 C 2.289956 2.309986 1.498133 0.000000 5 C 1.498137 2.309992 2.289952 1.315636 0.000000 6 H 3.337248 3.318983 2.253353 1.065030 2.151996 7 H 2.253354 3.318992 3.337246 2.151994 1.065030 8 O 3.410526 2.270684 1.186278 2.440837 3.443519 9 O 1.186302 2.270707 3.410542 3.443545 2.440860 6 7 8 9 6 H 0.000000 7 H 2.657874 0.000000 8 O 2.834777 4.467162 0.000000 9 O 4.467189 2.834796 4.484656 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.139938 -0.162671 -0.000951 2 8 0 -0.000001 -0.958580 -0.004932 3 6 0 -1.139938 -0.162683 0.000388 4 6 0 -0.657828 1.255757 -0.000906 5 6 0 0.657807 1.255765 0.000557 6 1 0 -1.328951 2.082726 -0.003072 7 1 0 1.328921 2.082744 -0.000191 8 8 0 -2.242318 -0.600869 0.003024 9 8 0 2.242338 -0.600860 0.002999 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8947363 2.4535481 1.8095998 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.3699099420 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 67 RedAO= T NBF= 67 NBsUse= 67 1.00D-06 NBFU= 67 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3428322. SCF Done: E(RHF) = -375.103508360 A.U. after 12 cycles Convg = 0.2495D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000534093 -0.000815152 -0.000407180 2 8 -0.000425892 0.000602802 -0.000343694 3 6 0.000887385 0.000247859 0.000566189 4 6 0.000209830 0.000043717 -0.000153184 5 6 -0.000131176 -0.000162232 0.000401600 6 1 0.000116168 -0.000163130 -0.000136185 7 1 0.000110518 -0.000163999 -0.000073937 8 8 -0.000341070 0.000030169 -0.000074500 9 8 0.000108330 0.000379966 0.000220890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887385 RMS 0.000367826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000597887 RMS 0.000222896 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 Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.49D-04 DEPred=-1.61D-04 R= 9.25D-01 SS= 1.41D+00 RLast= 3.94D-02 DXNew= 2.4000D+00 1.1819D-01 Trust test= 9.25D-01 RLast= 3.94D-02 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00456 0.00491 0.00718 0.01075 0.02682 Eigenvalues --- 0.06207 0.15695 0.16000 0.22306 0.22694 Eigenvalues --- 0.25000 0.27946 0.28912 0.29843 0.31655 Eigenvalues --- 0.31812 0.32786 0.40005 0.40991 0.44617 Eigenvalues --- 0.84548 RFO step: Lambda=-3.25570753D-05 EMin= 4.56045482D-03 Quartic linear search produced a step of -0.06859. Iteration 1 RMS(Cart)= 0.00816676 RMS(Int)= 0.00007509 Iteration 2 RMS(Cart)= 0.00006485 RMS(Int)= 0.00004633 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62729 0.00009 0.00016 -0.00033 -0.00014 2.62715 R2 2.83107 -0.00018 -0.00004 -0.00042 -0.00046 2.83061 R3 2.24179 -0.00037 -0.00058 0.00026 -0.00032 2.24147 R4 2.62729 0.00009 0.00016 -0.00032 -0.00014 2.62714 R5 2.83106 -0.00018 -0.00004 -0.00039 -0.00046 2.83060 R6 2.24174 -0.00033 -0.00057 0.00033 -0.00024 2.24150 R7 2.48619 0.00043 -0.00089 0.00391 0.00299 2.48918 R8 2.01262 -0.00015 0.00011 -0.00082 -0.00072 2.01190 R9 2.01262 -0.00015 0.00011 -0.00082 -0.00072 2.01190 A1 1.85267 -0.00043 -0.00043 -0.00095 -0.00148 1.85119 A2 2.15374 0.00034 0.00042 0.00019 0.00052 2.15427 A3 2.27678 0.00009 0.00002 0.00082 0.00076 2.27753 A4 1.92255 0.00060 0.00027 0.00225 0.00252 1.92506 A5 1.85267 -0.00044 -0.00043 -0.00092 -0.00149 1.85117 A6 2.15374 0.00034 0.00042 0.00016 0.00053 2.15427 A7 2.27678 0.00010 0.00002 0.00080 0.00076 2.27754 A8 1.89844 0.00014 0.00030 -0.00012 0.00005 1.89849 A9 2.13221 -0.00019 -0.00022 -0.00079 -0.00098 2.13123 A10 2.25253 0.00006 -0.00008 0.00090 0.00084 2.25337 A11 1.89844 0.00014 0.00030 -0.00013 0.00005 1.89849 A12 2.13221 -0.00019 -0.00022 -0.00075 -0.00097 2.13124 A13 2.25253 0.00006 -0.00008 0.00093 0.00085 2.25338 D1 -0.00491 0.00006 0.00022 -0.00022 0.00000 -0.00491 D2 3.13437 0.00018 0.00023 0.02158 0.02180 -3.12702 D3 0.00117 0.00008 0.00001 0.01895 0.01896 0.02013 D4 -3.13744 -0.00003 -0.00085 0.00465 0.00380 -3.13364 D5 -3.13788 -0.00006 0.00000 -0.00496 -0.00496 3.14034 D6 0.00670 -0.00017 -0.00086 -0.01926 -0.02012 -0.01343 D7 0.00646 -0.00015 -0.00035 -0.01607 -0.01643 -0.00996 D8 -3.13700 0.00005 -0.00001 0.00532 0.00529 -3.13171 D9 -0.00570 0.00021 0.00035 0.02855 0.02888 0.02318 D10 3.13550 0.00016 0.00101 0.01523 0.01624 -3.13145 D11 3.13794 -0.00001 -0.00001 0.00508 0.00505 -3.14019 D12 -0.00404 -0.00006 0.00064 -0.00824 -0.00760 -0.01164 D13 0.00273 -0.00017 -0.00022 -0.02865 -0.02888 -0.02615 D14 3.14108 -0.00005 0.00072 -0.01306 -0.01234 3.12873 D15 -3.13843 -0.00012 -0.00094 -0.01413 -0.01508 3.12968 D16 -0.00009 0.00000 0.00001 0.00146 0.00147 0.00138 Item Value Threshold Converged? Maximum Force 0.000598 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.024758 0.001800 NO RMS Displacement 0.008170 0.001200 NO Predicted change in Energy=-1.695000D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074444 0.692081 -0.439189 2 8 0 1.315112 0.690048 -0.395990 3 6 0 1.800353 1.992566 -0.422681 4 6 0 0.597401 2.881471 -0.502873 5 6 0 -0.485441 2.131555 -0.491016 6 1 0 0.679344 3.942070 -0.546417 7 1 0 -1.507635 2.427421 -0.523606 8 8 0 2.955844 2.259941 -0.405176 9 8 0 -0.730473 -0.295784 -0.413448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.390228 0.000000 3 C 2.281753 1.390225 0.000000 4 C 2.291040 2.308435 1.497891 0.000000 5 C 1.497895 2.308454 2.291035 1.317218 0.000000 6 H 3.337982 3.316998 2.252229 1.064650 2.153545 7 H 2.252236 3.317024 3.337974 2.153548 1.064650 8 O 3.412036 2.270827 1.186152 2.440922 3.444749 9 O 1.186134 2.270811 3.411995 3.444735 2.440907 6 7 8 9 6 H 0.000000 7 H 2.660368 0.000000 8 O 2.834071 4.468190 0.000000 9 O 4.468184 2.834071 4.485614 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.140869 -0.162554 0.006305 2 8 0 -0.000003 -0.956989 0.001976 3 6 0 -1.140850 -0.162554 -0.006207 4 6 0 -0.658566 1.255507 0.007340 5 6 0 0.658575 1.255512 -0.006846 6 1 0 -1.330112 2.081620 0.013732 7 1 0 1.330113 2.081628 -0.013784 8 8 0 -2.242816 -0.601420 -0.001402 9 8 0 2.242798 -0.601431 -0.001012 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8994915 2.4517485 1.8089726 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.3511016240 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 67 RedAO= T NBF= 67 NBsUse= 67 1.00D-06 NBFU= 67 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3428322. SCF Done: E(RHF) = -375.103413492 A.U. after 12 cycles Convg = 0.4892D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037785 0.000201156 0.004487524 2 8 0.000166042 -0.000244243 0.000165379 3 6 0.000082082 -0.000301848 -0.004701023 4 6 -0.001475463 -0.000953581 0.002730358 5 6 0.001555144 0.000839131 -0.002624759 6 1 -0.000066588 0.000179767 0.000265679 7 1 -0.000130347 0.000103628 -0.000293829 8 8 -0.000179096 0.000108569 0.001373761 9 8 0.000010440 0.000067421 -0.001403089 ------------------------------------------------------------------- Cartesian Forces: Max 0.004701023 RMS 0.001577278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001736399 RMS 0.000676182 Search for a local minimum. Step number 10 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= 9.49D-05 DEPred=-1.70D-05 R=-5.60D+00 Trust test=-5.60D+00 RLast= 6.32D-02 DXMaxT set to 7.14D-01 ITU= -1 1 1 0 0 1 1 0 1 0 Eigenvalues --- 0.00457 0.00588 0.01096 0.02325 0.05909 Eigenvalues --- 0.06533 0.15536 0.15998 0.22456 0.22693 Eigenvalues --- 0.24409 0.24994 0.28724 0.28913 0.29962 Eigenvalues --- 0.31812 0.32378 0.40009 0.40991 0.44494 Eigenvalues --- 0.65985 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-5.70497247D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.13186 0.86814 Iteration 1 RMS(Cart)= 0.00708953 RMS(Int)= 0.00004455 Iteration 2 RMS(Cart)= 0.00005102 RMS(Int)= 0.00001170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001170 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62715 -0.00006 0.00012 0.00006 0.00018 2.62733 R2 2.83061 0.00007 0.00040 -0.00040 -0.00002 2.83060 R3 2.24147 -0.00009 0.00028 -0.00085 -0.00058 2.24089 R4 2.62714 -0.00006 0.00012 0.00006 0.00019 2.62734 R5 2.83060 0.00007 0.00040 -0.00041 0.00000 2.83060 R6 2.24150 -0.00013 0.00021 -0.00078 -0.00058 2.24092 R7 2.48918 -0.00174 -0.00260 0.00105 -0.00154 2.48764 R8 2.01190 0.00016 0.00062 -0.00044 0.00019 2.01208 R9 2.01190 0.00016 0.00062 -0.00044 0.00019 2.01208 A1 1.85119 0.00012 0.00128 -0.00162 -0.00035 1.85084 A2 2.15427 0.00004 -0.00045 0.00101 0.00056 2.15483 A3 2.27753 -0.00014 -0.00066 0.00064 -0.00001 2.27752 A4 1.92506 -0.00053 -0.00219 0.00227 0.00010 1.92516 A5 1.85117 0.00013 0.00130 -0.00166 -0.00034 1.85083 A6 2.15427 0.00004 -0.00046 0.00103 0.00056 2.15483 A7 2.27754 -0.00014 -0.00066 0.00067 -0.00001 2.27752 A8 1.89849 0.00016 -0.00005 0.00052 0.00048 1.89897 A9 2.13123 0.00000 0.00085 -0.00102 -0.00019 2.13104 A10 2.25337 -0.00015 -0.00073 0.00055 -0.00020 2.25317 A11 1.89849 0.00016 -0.00005 0.00053 0.00048 1.89898 A12 2.13124 0.00000 0.00084 -0.00106 -0.00020 2.13104 A13 2.25338 -0.00016 -0.00073 0.00051 -0.00021 2.25317 D1 -0.00491 0.00041 0.00000 0.00761 0.00761 0.00270 D2 -3.12702 -0.00110 -0.01892 0.00631 -0.01262 -3.13964 D3 0.02013 -0.00132 -0.01646 -0.00592 -0.02237 -0.00224 D4 -3.13364 -0.00059 -0.00330 -0.00696 -0.01025 3.13929 D5 3.14034 0.00033 0.00431 -0.00449 -0.00018 3.14017 D6 -0.01343 0.00106 0.01747 -0.00552 0.01194 -0.00148 D7 -0.00996 0.00054 0.01426 -0.00646 0.00780 -0.00217 D8 -3.13171 -0.00103 -0.00459 -0.00816 -0.01274 3.13874 D9 0.02318 -0.00140 -0.02507 0.00257 -0.02249 0.00069 D10 -3.13145 -0.00064 -0.01409 0.00585 -0.00823 -3.13968 D11 -3.14019 0.00033 -0.00439 0.00443 0.00005 -3.14014 D12 -0.01164 0.00109 0.00659 0.00771 0.01430 0.00267 D13 -0.02615 0.00165 0.02507 0.00199 0.02709 0.00094 D14 3.12873 0.00085 0.01071 0.00314 0.01386 -3.14059 D15 3.12968 0.00082 0.01309 -0.00158 0.01153 3.14120 D16 0.00138 0.00002 -0.00127 -0.00043 -0.00170 -0.00033 Item Value Threshold Converged? Maximum Force 0.001736 0.000450 NO RMS Force 0.000676 0.000300 NO Maximum Displacement 0.022589 0.001800 NO RMS Displacement 0.007090 0.001200 NO Predicted change in Energy=-1.017819D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074710 0.692218 -0.430601 2 8 0 1.315183 0.689926 -0.396148 3 6 0 1.800785 1.992220 -0.431263 4 6 0 0.597053 2.881305 -0.496325 5 6 0 -0.484832 2.131347 -0.496707 6 1 0 0.678673 3.942214 -0.535058 7 1 0 -1.506916 2.427192 -0.535559 8 8 0 2.955750 2.260205 -0.409570 9 8 0 -0.730925 -0.295258 -0.409164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.390321 0.000000 3 C 2.281992 1.390328 0.000000 4 C 2.290784 2.308222 1.497891 0.000000 5 C 1.497887 2.308216 2.290782 1.316401 0.000000 6 H 3.337810 3.316899 2.252196 1.064749 2.152778 7 H 2.252191 3.316892 3.337808 2.152776 1.064749 8 O 3.412142 2.270994 1.185846 2.440644 3.444096 9 O 1.185827 2.270972 3.412125 3.444078 2.440623 6 7 8 9 6 H 0.000000 7 H 2.659341 0.000000 8 O 2.833723 4.467566 0.000000 9 O 4.467548 2.833702 4.485751 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.140997 -0.162731 -0.000149 2 8 0 0.000003 -0.957162 0.002036 3 6 0 -1.140995 -0.162723 0.000303 4 6 0 -0.658194 1.255226 -0.000169 5 6 0 0.658207 1.255217 0.000335 6 1 0 -1.329660 2.081557 0.000287 7 1 0 1.329681 2.081542 0.001034 8 8 0 -2.242884 -0.600980 -0.001224 9 8 0 2.242867 -0.600986 -0.001218 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9023945 2.4517401 1.8091350 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.3755159205 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 67 RedAO= T NBF= 67 NBsUse= 67 1.00D-06 NBFU= 67 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3428322. SCF Done: E(RHF) = -375.103511862 A.U. after 11 cycles Convg = 0.9846D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000497884 0.000612932 -0.000224195 2 8 0.000245112 -0.000342224 0.000159190 3 6 -0.000725462 -0.000234120 0.000105226 4 6 -0.000581798 -0.000360088 -0.000151021 5 6 0.000534172 0.000431120 0.000070475 6 1 -0.000053052 0.000099549 0.000037464 7 1 -0.000074888 0.000084745 0.000039898 8 8 0.000405306 0.000086009 -0.000069206 9 8 -0.000247275 -0.000377923 0.000032169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000725462 RMS 0.000324646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000780571 RMS 0.000195648 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 Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -9.84D-05 DEPred=-1.02D-04 R= 9.66D-01 SS= 1.41D+00 RLast= 5.51D-02 DXNew= 1.2000D+00 1.6521D-01 Trust test= 9.66D-01 RLast= 5.51D-02 DXMaxT set to 7.14D-01 ITU= 1 -1 1 1 0 0 1 1 0 1 0 Eigenvalues --- 0.00457 0.00587 0.01244 0.02575 0.06189 Eigenvalues --- 0.07146 0.15743 0.16000 0.22694 0.23705 Eigenvalues --- 0.25000 0.27556 0.28913 0.29947 0.31812 Eigenvalues --- 0.32068 0.38164 0.40010 0.40997 0.53132 Eigenvalues --- 0.85285 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-2.16363938D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.56979 0.05641 0.37379 Iteration 1 RMS(Cart)= 0.00085595 RMS(Int)= 0.00000298 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000282 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000282 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62733 -0.00007 -0.00002 0.00006 0.00004 2.62737 R2 2.83060 0.00011 0.00018 0.00002 0.00019 2.83079 R3 2.24089 0.00045 0.00037 0.00036 0.00073 2.24162 R4 2.62734 -0.00007 -0.00003 0.00006 0.00003 2.62737 R5 2.83060 0.00011 0.00017 0.00002 0.00019 2.83079 R6 2.24092 0.00041 0.00034 0.00035 0.00069 2.24161 R7 2.48764 -0.00078 -0.00045 -0.00095 -0.00141 2.48623 R8 2.01208 0.00009 0.00019 0.00001 0.00020 2.01228 R9 2.01208 0.00009 0.00019 0.00001 0.00020 2.01228 A1 1.85084 0.00024 0.00070 -0.00016 0.00055 1.85139 A2 2.15483 -0.00012 -0.00044 0.00030 -0.00013 2.15469 A3 2.27752 -0.00011 -0.00028 -0.00014 -0.00042 2.27711 A4 1.92516 -0.00045 -0.00098 -0.00005 -0.00103 1.92413 A5 1.85083 0.00024 0.00070 -0.00016 0.00055 1.85139 A6 2.15483 -0.00013 -0.00044 0.00030 -0.00014 2.15469 A7 2.27752 -0.00011 -0.00028 -0.00014 -0.00042 2.27711 A8 1.89897 -0.00001 -0.00023 0.00018 -0.00003 1.89893 A9 2.13104 0.00007 0.00045 -0.00019 0.00026 2.13130 A10 2.25317 -0.00005 -0.00023 0.00000 -0.00023 2.25295 A11 1.89898 -0.00002 -0.00023 0.00018 -0.00004 1.89894 A12 2.13104 0.00007 0.00045 -0.00018 0.00026 2.13130 A13 2.25317 -0.00005 -0.00023 0.00000 -0.00022 2.25294 D1 0.00270 -0.00007 -0.00327 0.00105 -0.00222 0.00047 D2 -3.13964 0.00001 -0.00272 0.00106 -0.00166 -3.14130 D3 -0.00224 0.00008 0.00254 -0.00054 0.00200 -0.00024 D4 3.13929 0.00006 0.00299 -0.00121 0.00178 3.14107 D5 3.14017 -0.00001 0.00193 -0.00055 0.00138 3.14155 D6 -0.00148 -0.00002 0.00238 -0.00123 0.00116 -0.00032 D7 -0.00217 0.00003 0.00279 -0.00113 0.00165 -0.00051 D8 3.13874 0.00006 0.00350 -0.00093 0.00257 3.14131 D9 0.00069 0.00002 -0.00112 0.00078 -0.00034 0.00035 D10 -3.13968 -0.00002 -0.00253 0.00074 -0.00179 -3.14147 D11 -3.14014 -0.00002 -0.00191 0.00056 -0.00135 -3.14149 D12 0.00267 -0.00006 -0.00331 0.00052 -0.00280 -0.00013 D13 0.00094 -0.00006 -0.00086 -0.00015 -0.00100 -0.00007 D14 -3.14059 -0.00004 -0.00135 0.00059 -0.00076 -3.14136 D15 3.14120 -0.00001 0.00068 -0.00010 0.00058 -3.14141 D16 -0.00033 0.00001 0.00019 0.00063 0.00082 0.00049 Item Value Threshold Converged? Maximum Force 0.000781 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.003476 0.001800 NO RMS Displacement 0.000856 0.001200 YES Predicted change in Energy=-1.830311D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074326 0.692355 -0.430760 2 8 0 1.315536 0.689427 -0.394308 3 6 0 1.800510 1.991930 -0.430905 4 6 0 0.596752 2.881090 -0.496758 5 6 0 -0.484537 2.131578 -0.496620 6 1 0 0.678130 3.942139 -0.535033 7 1 0 -1.506663 2.427694 -0.535159 8 8 0 2.955763 2.260386 -0.410573 9 8 0 -0.731104 -0.295231 -0.410278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.390343 0.000000 3 C 2.281207 1.390343 0.000000 4 C 2.290253 2.308795 1.497990 0.000000 5 C 1.497990 2.308794 2.290253 1.315657 0.000000 6 H 3.337388 3.317563 2.252530 1.064853 2.152069 7 H 2.252530 3.317563 3.337387 2.152068 1.064854 8 O 3.411827 2.271238 1.186209 2.440827 3.443785 9 O 1.186214 2.271243 3.411833 3.443791 2.440830 6 7 8 9 6 H 0.000000 7 H 2.658358 0.000000 8 O 2.833972 4.467299 0.000000 9 O 4.467305 2.833974 4.485997 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.140602 -0.162762 -0.000052 2 8 0 0.000000 -0.957796 0.000301 3 6 0 -1.140604 -0.162763 -0.000052 4 6 0 -0.657830 1.255300 0.000055 5 6 0 0.657827 1.255301 0.000001 6 1 0 -1.329181 2.081860 -0.000052 7 1 0 1.329177 2.081861 0.000243 8 8 0 -2.242996 -0.600740 -0.000139 9 8 0 2.243001 -0.600737 -0.000149 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9007486 2.4519584 1.8091392 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.3659373288 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 67 RedAO= T NBF= 67 NBsUse= 67 1.00D-06 NBFU= 67 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3428322. SCF Done: E(RHF) = -375.103513348 A.U. after 11 cycles Convg = 0.3715D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000118108 -0.000186195 -0.000035436 2 8 0.000016709 -0.000025521 0.000042924 3 6 0.000207160 0.000043326 -0.000041954 4 6 0.000211391 0.000158388 0.000041666 5 6 -0.000221528 -0.000144459 -0.000021229 6 1 0.000010541 0.000005195 -0.000012393 7 1 -0.000009287 -0.000007020 0.000017248 8 8 -0.000275841 -0.000081568 0.000005849 9 8 0.000178962 0.000237853 0.000003324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275841 RMS 0.000123710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000297055 RMS 0.000080230 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 Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -1.49D-06 DEPred=-1.83D-06 R= 8.12D-01 SS= 1.41D+00 RLast= 6.96D-03 DXNew= 1.2000D+00 2.0873D-02 Trust test= 8.12D-01 RLast= 6.96D-03 DXMaxT set to 7.14D-01 ITU= 1 1 -1 1 1 0 0 1 1 0 1 0 Eigenvalues --- 0.00462 0.00587 0.01232 0.02640 0.06119 Eigenvalues --- 0.07133 0.15723 0.16000 0.22693 0.22950 Eigenvalues --- 0.25000 0.28326 0.28913 0.29952 0.31812 Eigenvalues --- 0.32057 0.40007 0.40659 0.41012 0.68688 Eigenvalues --- 0.93001 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-3.03162182D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.48602 0.29344 0.02935 0.19119 Iteration 1 RMS(Cart)= 0.00021412 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62737 -0.00002 -0.00003 -0.00001 -0.00004 2.62732 R2 2.83079 -0.00001 -0.00001 0.00000 0.00000 2.83079 R3 2.24162 -0.00030 -0.00019 -0.00009 -0.00028 2.24134 R4 2.62737 -0.00002 -0.00003 -0.00001 -0.00004 2.62733 R5 2.83079 -0.00001 -0.00001 0.00000 0.00000 2.83079 R6 2.24161 -0.00029 -0.00018 -0.00009 -0.00027 2.24134 R7 2.48623 0.00023 0.00049 -0.00012 0.00037 2.48660 R8 2.01228 0.00001 -0.00001 0.00003 0.00002 2.01230 R9 2.01228 0.00001 -0.00001 0.00003 0.00002 2.01230 A1 1.85139 0.00005 0.00008 0.00007 0.00015 1.85154 A2 2.15469 -0.00004 -0.00015 0.00003 -0.00012 2.15457 A3 2.27711 0.00000 0.00007 -0.00010 -0.00003 2.27708 A4 1.92413 0.00000 0.00002 -0.00011 -0.00009 1.92405 A5 1.85139 0.00005 0.00008 0.00007 0.00015 1.85154 A6 2.15469 -0.00004 -0.00015 0.00003 -0.00012 2.15457 A7 2.27711 0.00000 0.00007 -0.00010 -0.00003 2.27708 A8 1.89893 -0.00005 -0.00010 -0.00001 -0.00011 1.89883 A9 2.13130 0.00001 0.00009 -0.00005 0.00004 2.13135 A10 2.25295 0.00003 0.00000 0.00006 0.00006 2.25301 A11 1.89894 -0.00005 -0.00010 -0.00001 -0.00011 1.89883 A12 2.13130 0.00001 0.00009 -0.00005 0.00004 2.13135 A13 2.25294 0.00003 0.00000 0.00007 0.00006 2.25301 D1 0.00047 -0.00002 -0.00053 0.00007 -0.00046 0.00001 D2 -3.14130 0.00000 -0.00053 0.00033 -0.00020 -3.14150 D3 -0.00024 0.00001 0.00028 -0.00014 0.00015 -0.00010 D4 3.14107 0.00002 0.00062 0.00018 0.00080 -3.14131 D5 3.14155 -0.00001 0.00028 -0.00041 -0.00013 3.14141 D6 -0.00032 0.00000 0.00062 -0.00010 0.00052 0.00020 D7 -0.00051 0.00002 0.00057 0.00000 0.00057 0.00006 D8 3.14131 0.00000 0.00048 -0.00011 0.00037 -3.14151 D9 0.00035 -0.00001 -0.00039 -0.00009 -0.00048 -0.00013 D10 -3.14147 -0.00001 -0.00037 0.00048 0.00011 -3.14136 D11 -3.14149 0.00001 -0.00028 0.00003 -0.00026 3.14144 D12 -0.00013 0.00001 -0.00027 0.00060 0.00033 0.00020 D13 -0.00007 0.00000 0.00006 0.00014 0.00020 0.00013 D14 -3.14136 0.00000 -0.00031 -0.00021 -0.00051 3.14132 D15 -3.14141 0.00000 0.00004 -0.00048 -0.00044 3.14134 D16 0.00049 -0.00001 -0.00033 -0.00083 -0.00115 -0.00066 Item Value Threshold Converged? Maximum Force 0.000297 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.000626 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-2.127514D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3903 -DE/DX = 0.0 ! ! R2 R(1,5) 1.498 -DE/DX = 0.0 ! ! R3 R(1,9) 1.1862 -DE/DX = -0.0003 ! ! R4 R(2,3) 1.3903 -DE/DX = 0.0 ! ! R5 R(3,4) 1.498 -DE/DX = 0.0 ! ! R6 R(3,8) 1.1862 -DE/DX = -0.0003 ! ! R7 R(4,5) 1.3157 -DE/DX = 0.0002 ! ! R8 R(4,6) 1.0649 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0649 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.0766 -DE/DX = 0.0 ! ! A2 A(2,1,9) 123.4548 -DE/DX = 0.0 ! ! A3 A(5,1,9) 130.4686 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.2448 -DE/DX = 0.0 ! ! A5 A(2,3,4) 106.0766 -DE/DX = 0.0 ! ! A6 A(2,3,8) 123.4547 -DE/DX = 0.0 ! ! A7 A(4,3,8) 130.4687 -DE/DX = 0.0 ! ! A8 A(3,4,5) 108.8009 -DE/DX = 0.0 ! ! A9 A(3,4,6) 122.1148 -DE/DX = 0.0 ! ! A10 A(5,4,6) 129.0843 -DE/DX = 0.0 ! ! A11 A(1,5,4) 108.801 -DE/DX = 0.0 ! ! A12 A(1,5,7) 122.1147 -DE/DX = 0.0 ! ! A13 A(4,5,7) 129.0842 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0272 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -179.9831 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -0.0139 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) -180.0299 -DE/DX = 0.0 ! ! D5 D(9,1,5,4) 179.9974 -DE/DX = 0.0 ! ! D6 D(9,1,5,7) -0.0186 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -0.0294 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -180.0163 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 0.0203 -DE/DX = 0.0 ! ! D10 D(2,3,4,6) -179.9931 -DE/DX = 0.0 ! ! D11 D(8,3,4,5) 180.0059 -DE/DX = 0.0 ! ! D12 D(8,3,4,6) -0.0074 -DE/DX = 0.0 ! ! D13 D(3,4,5,1) -0.0038 -DE/DX = 0.0 ! ! D14 D(3,4,5,7) 180.0136 -DE/DX = 0.0 ! ! D15 D(6,4,5,1) 180.0107 -DE/DX = 0.0 ! ! D16 D(6,4,5,7) 0.0281 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074326 0.692355 -0.430760 2 8 0 1.315536 0.689427 -0.394308 3 6 0 1.800510 1.991930 -0.430905 4 6 0 0.596752 2.881090 -0.496758 5 6 0 -0.484537 2.131578 -0.496620 6 1 0 0.678130 3.942139 -0.535033 7 1 0 -1.506663 2.427694 -0.535159 8 8 0 2.955763 2.260386 -0.410573 9 8 0 -0.731104 -0.295231 -0.410278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.390343 0.000000 3 C 2.281207 1.390343 0.000000 4 C 2.290253 2.308795 1.497990 0.000000 5 C 1.497990 2.308794 2.290253 1.315657 0.000000 6 H 3.337388 3.317563 2.252530 1.064853 2.152069 7 H 2.252530 3.317563 3.337387 2.152068 1.064854 8 O 3.411827 2.271238 1.186209 2.440827 3.443785 9 O 1.186214 2.271243 3.411833 3.443791 2.440830 6 7 8 9 6 H 0.000000 7 H 2.658358 0.000000 8 O 2.833972 4.467299 0.000000 9 O 4.467305 2.833974 4.485997 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.140602 -0.162762 -0.000052 2 8 0 0.000000 -0.957796 0.000301 3 6 0 -1.140604 -0.162763 -0.000052 4 6 0 -0.657830 1.255300 0.000055 5 6 0 0.657827 1.255301 0.000001 6 1 0 -1.329181 2.081860 -0.000052 7 1 0 1.329177 2.081861 0.000243 8 8 0 -2.242996 -0.600740 -0.000139 9 8 0 2.243001 -0.600737 -0.000149 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9007486 2.4519584 1.8091392 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.54924 -20.50773 -20.50730 -11.38169 -11.38079 Alpha occ. eigenvalues -- -11.25972 -11.25962 -1.53415 -1.47263 -1.42134 Alpha occ. eigenvalues -- -1.16638 -0.96179 -0.86323 -0.83346 -0.73610 Alpha occ. eigenvalues -- -0.70382 -0.68707 -0.67420 -0.64489 -0.60629 Alpha occ. eigenvalues -- -0.58448 -0.50050 -0.49934 -0.46725 -0.44753 Alpha virt. eigenvalues -- 0.02547 0.21096 0.24736 0.25835 0.29867 Alpha virt. eigenvalues -- 0.33592 0.37924 0.41152 0.53623 0.53655 Alpha virt. eigenvalues -- 0.64362 0.68245 0.86477 0.86617 0.96336 Alpha virt. eigenvalues -- 0.96854 0.97565 0.97630 1.05172 1.06287 Alpha virt. eigenvalues -- 1.08568 1.17236 1.24286 1.27276 1.30130 Alpha virt. eigenvalues -- 1.42451 1.55327 1.74131 1.76860 1.77953 Alpha virt. eigenvalues -- 1.87366 1.87516 1.89769 1.94638 1.96161 Alpha virt. eigenvalues -- 1.99190 2.10285 2.22947 2.49900 3.48996 Alpha virt. eigenvalues -- 3.75720 3.89729 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.359284 0.194505 -0.085651 -0.077352 0.167064 0.002223 2 O 0.194505 8.606502 0.194505 -0.102520 -0.102520 0.001071 3 C -0.085651 0.194505 4.359280 0.167064 -0.077353 -0.018587 4 C -0.077352 -0.102520 0.167064 5.848700 0.187453 0.379773 5 C 0.167064 -0.102520 -0.077353 0.187453 5.848700 -0.021843 6 H 0.002223 0.001071 -0.018587 0.379773 -0.021843 0.347117 7 H -0.018587 0.001071 0.002223 -0.021843 0.379773 0.000139 8 O -0.001363 -0.043246 0.568167 -0.079283 0.004513 -0.001706 9 O 0.568165 -0.043245 -0.001363 0.004513 -0.079283 -0.000002 7 8 9 1 C -0.018587 -0.001363 0.568165 2 O 0.001071 -0.043246 -0.043245 3 C 0.002223 0.568167 -0.001363 4 C -0.021843 -0.079283 0.004513 5 C 0.379773 0.004513 -0.079283 6 H 0.000139 -0.001706 -0.000002 7 H 0.347117 -0.000002 -0.001706 8 O -0.000002 8.096885 -0.000001 9 O -0.001706 -0.000001 8.096888 Mulliken atomic charges: 1 1 C 0.891714 2 O -0.706122 3 C 0.891715 4 C -0.306505 5 C -0.306505 6 H 0.311816 7 H 0.311816 8 O -0.543964 9 O -0.543965 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.891714 2 O -0.706122 3 C 0.891715 4 C 0.005311 5 C 0.005311 8 O -0.543964 9 O -0.543965 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 613.5153 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 4.9412 Z= -0.0002 Tot= 4.9412 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.5344 YY= -37.2997 ZZ= -37.8494 XY= 0.0000 XZ= 0.0006 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.9732 YY= 4.2615 ZZ= 3.7117 XY= 0.0000 XZ= 0.0006 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= 6.0642 ZZZ= -0.0003 XYY= 0.0000 XXY= 14.5061 XXZ= 0.0043 XZZ= 0.0000 YZZ= -5.4184 YYZ= 0.0003 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -569.3358 YYYY= -196.0156 ZZZZ= -31.9597 XXXY= 0.0000 XXXZ= 0.0016 YYYX= 0.0000 YYYZ= 0.0030 ZZZX= 0.0003 ZZZY= -0.0001 XXYY= -108.6103 XXZZ= -80.2495 YYZZ= -44.4627 XXYZ= -0.0016 YYXZ= 0.0029 ZZXY= 0.0000 N-N= 2.753659373288D+02 E-N=-1.431764377860D+03 KE= 3.741265691412D+02 1|1|UNPC-CHWS-LAP72|FOpt|RHF|3-21G|C4H2O3|ECM10|04-Dec-2012|0||# opt h f/3-21g geom=connectivity||maleic anhydride initial opt||0,1|C,-0.0743 256038,0.6923553048,-0.4307603548|O,1.3155361379,0.6894268398,-0.39430 82502|C,1.8005098286,1.9919303977,-0.4309050172|C,0.5967519295,2.88108 99839,-0.4967581366|C,-0.4845366223,2.1315781717,-0.4966199267|H,0.678 1300407,3.9421391644,-0.5350330062|H,-1.5066633458,2.4276941502,-0.535 1592604|O,2.9557631637,2.260385638,-0.4105730371|O,-0.7311043183,-0.29 52308304,-0.4102784209||Version=EM64W-G09RevC.01|State=1-A|HF=-375.103 5133|RMSD=3.715e-009|RMSF=1.237e-004|Dipole=-1.1062884,1.5960025,-0.09 00974|Quadrupole=-2.9760871,0.2155702,2.7605169,-4.258435,0.0119793,-0 .0155807|PG=C01 [X(C4H2O3)]||@ KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 1 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 04 15:45:35 2012.