Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4340. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUT ED\STARTING MATERIALS\maleic anhydride HF opt.chk Default route: MaxDisk=10GB ------------------------------------- # opt freq 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=3,69=1/1; 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.62945 -0.01188 0. O 0.80092 -0.01188 0. C 1.30291 1.32751 0. C 0.12635 2.29768 0. C -1.125 1.43032 0. H 0.15774 2.95687 -0.90191 H -1.75328 1.63228 -0.90191 O -1.04324 -0.7254 -1.16815 O 2.11582 1.46473 -1.16844 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(1,8) 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(3,9) 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(2,1,8) 106.8196 estimate D2E/DX2 ! ! A3 A(5,1,8) 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(2,3,9) 106.8196 estimate D2E/DX2 ! ! A7 A(4,3,9) 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(8,1,2,3) 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(8,1,5,4) -118.0794 estimate D2E/DX2 ! ! D6 D(8,1,5,7) 2.2928 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,3,9) -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(9,3,4,5) 118.0675 estimate D2E/DX2 ! ! D12 D(9,3,4,6) -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 -0.629454 -0.011876 0.000000 2 8 0 0.800917 -0.011876 0.000000 3 6 0 1.302908 1.327514 0.000000 4 6 0 0.126353 2.297681 -0.000001 5 6 0 -1.124998 1.430323 -0.000001 6 1 0 0.157742 2.956872 -0.901905 7 1 0 -1.753277 1.632276 -0.901905 8 8 0 -1.043238 -0.725401 -1.168146 9 8 0 2.115820 1.464734 -1.168437 --------------------------------------------------------------------- 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 1.430000 2.296648 3.329178 3.445509 2.453241 9 O 3.328986 2.296648 1.430000 2.452961 3.445189 6 7 8 9 6 H 0.000000 7 H 2.325199 0.000000 8 O 3.882315 2.476626 0.000000 9 O 2.476203 3.881883 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 1.922155 -0.714931 0.595970 9 8 0 -1.921845 -0.715168 0.596108 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9754985 2.6246741 2.0629944 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A symmetry. There are 67 symmetry adapted basis functions of A symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.4216657471 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 8.33D-03 NBF= 67 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 67 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3446849. 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. SCF Done: E(RHF) = -374.758482576 A.U. after 19 cycles NFock= 19 Conv=0.45D-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 0.366056 -0.043688 0.000791 -0.001736 -0.053739 0.000023 9 O 0.000792 -0.043690 0.365973 -0.053753 -0.001741 0.002459 7 8 9 1 C -0.038880 0.366056 0.000792 2 O 0.001857 -0.043688 -0.043690 3 C 0.004552 0.000791 0.365973 4 C -0.040866 -0.001736 -0.053753 5 C 0.358585 -0.053739 -0.001741 6 H 0.000816 0.000023 0.002459 7 H 0.376935 0.002456 0.000023 8 O 0.002456 8.126646 0.000073 9 O 0.000023 0.000073 8.126696 Mulliken 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 -0.396882 9 O -0.396832 Sum of Mulliken 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 -0.396882 9 O -0.396832 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= 2.644216657471D+02 E-N=-1.408344196478D+03 KE= 3.721044199086D+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 -0.212558821 2 8 -0.010930051 0.015793036 0.075304790 3 6 0.040843126 -0.013564861 -0.212591881 4 6 -0.098579292 -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 0.022154931 0.062886488 0.164320448 9 8 -0.066569126 0.001294145 0.164331880 ------------------------------------------------------------------- Cartesian Forces: Max 0.212591881 RMS 0.087205203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.172020068 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 -0.606114 -0.001099 -0.057351 2 8 0 0.811481 -0.027111 -0.027935 3 6 0 1.284617 1.309444 -0.057359 4 6 0 0.105829 2.263665 -0.040480 5 6 0 -1.085955 1.437583 -0.040475 6 1 0 0.137690 2.979634 -0.876119 7 1 0 -1.767569 1.659007 -0.876114 8 8 0 -1.071817 -0.745344 -1.082134 9 8 0 2.144614 1.484466 -1.082428 --------------------------------------------------------------------- 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 1.349429 2.274644 3.290152 3.395000 2.418765 9 O 3.290014 2.274657 1.349443 2.418564 3.394766 6 7 8 9 6 H 0.000000 7 H 2.318204 0.000000 8 O 3.921837 2.511457 0.000000 9 O 2.511142 3.921506 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 1.956984 -0.655701 0.554153 9 8 0 -1.956771 -0.655871 0.554264 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3062107 2.6645049 2.0650327 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A symmetry. There are 67 symmetry adapted basis functions of A symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 269.1383010017 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 7.84D-03 NBF= 67 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 67 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\STARTING MATERIALS\maleic anhydride HF opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999753 0.022209 0.000004 0.000016 Ang= 2.55 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3446924. 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. SCF Done: E(RHF) = -374.864546298 A.U. after 17 cycles NFock= 17 Conv=0.44D-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 -0.019144388 -0.056423344 -0.189414825 2 8 -0.011547822 0.016682262 0.069191698 3 6 0.059477669 -0.001855731 -0.189454073 4 6 -0.080328878 -0.074657168 -0.025256575 5 6 0.098094861 0.049008997 -0.025266357 6 1 0.006108062 0.010657630 0.036682596 7 1 -0.012121751 -0.001979421 0.036680854 8 8 0.027109938 0.062161427 0.143409486 9 8 -0.067647691 -0.003594652 0.143427196 ------------------------------------------------------------------- Cartesian Forces: Max 0.189454073 RMS 0.077628484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.152547508 RMS 0.044182152 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 TightC=F 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 -0.560662 0.019101 -0.168824 2 8 0 0.827610 -0.050369 -0.073267 3 6 0 1.249739 1.273973 -0.168848 4 6 0 0.065891 2.194465 -0.122711 5 6 0 -1.007161 1.450661 -0.122696 6 1 0 0.098046 3.000534 -0.821816 7 1 0 -1.773257 1.703406 -0.821801 8 8 0 -1.088573 -0.735195 -0.920074 9 8 0 2.141141 1.503666 -0.920358 --------------------------------------------------------------------- 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 1.188288 2.204047 3.173136 3.248304 2.328176 9 O 3.173085 2.204076 1.188328 2.328112 3.248211 6 7 8 9 6 H 0.000000 7 H 2.276910 0.000000 8 O 3.920891 2.534802 0.000000 9 O 2.534671 3.920729 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 1.964951 -0.560669 0.452434 9 8 0 -1.964876 -0.560736 0.452505 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0014713 2.8388769 2.1313691 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A symmetry. There are 67 symmetry adapted basis functions of A symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 281.3087029771 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 6.02D-03 NBF= 67 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 67 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\STARTING MATERIALS\maleic anhydride HF opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999518 0.031057 0.000004 0.000024 Ang= 3.56 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3447134. 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. SCF Done: E(RHF) = -374.993825108 A.U. after 15 cycles NFock= 15 Conv=0.46D-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 -0.001072553 -0.060412656 2 8 -0.009428398 0.013620432 0.055745285 3 6 0.001659008 0.001360566 -0.060471027 4 6 0.008361005 -0.006467713 -0.009629991 5 6 0.003119701 -0.010095480 -0.009642241 6 1 0.010133893 0.021714533 0.021378583 7 1 -0.023889393 -0.001868057 0.021378619 8 8 -0.026841590 -0.031316974 0.020808201 9 8 0.038717155 0.014125247 0.020845228 ------------------------------------------------------------------- Cartesian Forces: Max 0.060471027 RMS 0.025412417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. 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=-8.93137836D-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 -0.591176 -0.011325 -0.284821 2 8 0 0.807726 -0.021662 -0.100065 3 6 0 1.288920 1.291883 -0.284881 4 6 0 0.087352 2.201457 -0.217623 5 6 0 -1.021239 1.433007 -0.217602 6 1 0 0.158613 3.134994 -0.734788 7 1 0 -1.920426 1.693861 -0.734759 8 8 0 -1.201421 -0.909959 -0.782791 9 8 0 2.344426 1.547987 -0.783067 --------------------------------------------------------------------- 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 1.194954 2.300404 3.361223 3.414858 2.416897 9 O 3.361170 2.300377 1.194936 2.416844 3.414773 6 7 8 9 6 H 0.000000 7 H 2.529677 0.000000 8 O 4.267744 2.701694 0.000000 9 O 2.701611 4.267619 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 2.157261 -0.588929 0.329868 9 8 0 -2.157195 -0.588973 0.329919 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3551431 2.5100480 1.8928139 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A symmetry. There are 67 symmetry adapted basis functions of A symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3301879494 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 6.29D-03 NBF= 67 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 67 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\STARTING MATERIALS\maleic anhydride HF opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003076 0.000000 0.000007 Ang= -0.35 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3446898. 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. SCF Done: E(RHF) = -375.059539713 A.U. after 15 cycles NFock= 15 Conv=0.49D-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 0.002499923 0.004126697 -0.024187960 2 8 -0.004428125 0.006377229 0.006860708 3 6 -0.004785485 -0.000886885 -0.024196865 4 6 -0.023947026 -0.031088030 -0.023325042 5 6 0.037505413 0.011520243 -0.023335749 6 1 0.000591814 0.010108369 0.019885409 7 1 -0.009673151 0.002992708 0.019886560 8 8 0.007511287 0.002869644 0.024209506 9 8 -0.005274650 -0.006019975 0.024203433 ------------------------------------------------------------------- Cartesian Forces: Max 0.037505413 RMS 0.016985129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029746698 RMS 0.011230647 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 TightC=F 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=-4.63773814D-02 EMin= 4.86798238D-03 Quartic linear search produced a step of 0.72319. Iteration 1 RMS(Cart)= 0.09697969 RMS(Int)= 0.07169132 Iteration 2 RMS(Cart)= 0.06056438 RMS(Int)= 0.02207171 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 -0.578458 -0.009393 -0.403406 2 8 0 0.797799 -0.007362 -0.202555 3 6 0 1.282632 1.280646 -0.403512 4 6 0 0.074352 2.173256 -0.389532 5 6 0 -0.990308 1.435266 -0.389513 6 1 0 0.161815 3.217373 -0.601843 7 1 0 -1.998723 1.719757 -0.601810 8 8 0 -1.215107 -0.984090 -0.573978 9 8 0 2.418774 1.534788 -0.574247 --------------------------------------------------------------------- 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 1.176627 2.267982 3.375912 3.415488 2.436770 9 O 3.375956 2.268026 1.176672 2.436816 3.415534 6 7 8 9 6 H 0.000000 7 H 2.628836 0.000000 8 O 4.421423 2.815248 0.000000 9 O 2.815265 4.421454 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 2.210740 -0.601621 0.150882 9 8 0 -2.210779 -0.601597 0.150906 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7739623 2.4984978 1.8466889 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A symmetry. There are 67 symmetry adapted basis functions of A symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.5765208011 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 3.78D-03 NBF= 67 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 67 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\STARTING MATERIALS\maleic anhydride HF opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 0.000002 0.000013 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DSYEVD-2 returned Info= 135 IAlg= 4 N= 67 NDim= 67 NE2= 4006350 trying DSYEV. Keep R1 ints in memory in canonical form, NReq=3446872. 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. SCF Done: E(RHF) = -375.095467139 A.U. after 15 cycles NFock= 15 Conv=0.69D-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 0.005650320 0.014374528 0.013699929 2 8 0.002147999 -0.003088665 -0.011000539 3 6 -0.015366181 -0.000227678 0.013691425 4 6 0.025896642 0.018299871 -0.017703999 5 6 -0.026219076 -0.017821411 -0.017697503 6 1 -0.000587660 -0.000540286 0.009687740 7 1 0.000712070 0.000359919 0.009689264 8 8 -0.010159623 -0.015433044 -0.000189568 9 8 0.017925509 0.004076766 -0.000176750 ------------------------------------------------------------------- Cartesian Forces: Max 0.026219076 RMS 0.012896520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030142867 RMS 0.007383818 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 TightC=F 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=-1.72730747D-02 EMin= 4.76557230D-03 Quartic linear search produced a step of 0.21337. Iteration 1 RMS(Cart)= 0.08115100 RMS(Int)= 0.02782246 Iteration 2 RMS(Cart)= 0.01872905 RMS(Int)= 0.00983855 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 -0.590577 -0.015416 -0.401383 2 8 0 0.799224 -0.009402 -0.346552 3 6 0 1.292532 1.289901 -0.401460 4 6 0 0.091299 2.182158 -0.511708 5 6 0 -1.004574 1.422533 -0.511634 6 1 0 0.177573 3.242071 -0.526766 7 1 0 -2.027360 1.713683 -0.526627 8 8 0 -1.237202 -1.011234 -0.457031 9 8 0 2.451858 1.545948 -0.457235 --------------------------------------------------------------------- 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 1.188643 2.272202 3.420214 3.459141 2.445468 9 O 3.420145 2.272128 1.188574 2.445397 3.459062 6 7 8 9 6 H 0.000000 7 H 2.682853 0.000000 8 O 4.482974 2.838021 0.000000 9 O 2.837964 4.482895 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 2.244378 -0.608407 0.045735 9 8 0 -2.244312 -0.608440 0.045740 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8586887 2.4407305 1.8018102 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A symmetry. There are 67 symmetry adapted basis functions of A symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.7060355645 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 3.89D-03 NBF= 67 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 67 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\STARTING MATERIALS\maleic anhydride HF opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000264 -0.000001 -0.000010 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3446872. 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. SCF Done: E(RHF) = -375.101550612 A.U. after 14 cycles NFock= 14 Conv=0.91D-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 0.001074516 -0.000615334 -0.016234890 2 8 0.000908698 -0.001340613 0.006813466 3 6 0.000083915 -0.001238869 -0.016246554 4 6 -0.016309236 -0.013627319 0.009155222 5 6 0.018479221 0.010486013 0.009143450 6 1 -0.000803510 0.001046871 -0.003260457 7 1 -0.000699058 0.001118956 -0.003260703 8 8 0.001825567 0.004329710 0.006945063 9 8 -0.004560114 -0.000159416 0.006945404 ------------------------------------------------------------------- Cartesian Forces: Max 0.018479221 RMS 0.008197366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021924478 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=-3.59684835D-03 EMin= 4.58889311D-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=-3.090342D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.582300 -0.011581 -0.448267 2 8 0 0.805339 -0.018260 -0.435375 3 6 0 1.286030 1.283482 -0.448440 4 6 0 0.086493 2.179329 -0.492256 5 6 0 -1.000250 1.426033 -0.492223 6 1 0 0.166769 3.238515 -0.538433 7 1 0 -2.020255 1.722534 -0.538357 8 8 0 -1.237237 -1.007209 -0.373421 9 8 0 2.448186 1.547402 -0.373622 --------------------------------------------------------------------- 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 3.320384 3.336521 2.156194 1.063226 8 O 1.194077 2.270237 3.408779 3.452595 2.447641 9 O 3.408790 2.270255 1.194093 2.447652 3.452609 6 7 8 9 6 H 0.000000 7 H 2.661066 0.000000 8 O 4.474890 2.844612 0.000000 9 O 2.844624 4.474905 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 2.242113 -0.608060 -0.035486 9 8 0 -2.242125 -0.608055 -0.035499 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8440159 2.4537748 1.8072035 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A symmetry. There are 67 symmetry adapted basis functions of A symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.9857817682 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 3.74D-03 NBF= 67 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 67 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\STARTING MATERIALS\maleic anhydride HF opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000007 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3446872. 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. SCF Done: E(RHF) = -375.102704699 A.U. after 14 cycles NFock= 14 Conv=0.60D-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 -0.009788530 -0.014318320 0.009052372 2 8 -0.001295223 0.001877997 -0.002863422 3 6 0.016866122 0.004145484 0.009092421 4 6 -0.006290908 -0.006978988 -0.004372385 5 6 0.008743224 0.003442005 -0.004352263 6 1 0.000416797 0.001178626 0.001531809 7 1 -0.001250031 0.000024161 0.001533236 8 8 0.006761246 0.012560445 -0.004803672 9 8 -0.014162697 -0.001931411 -0.004818097 ------------------------------------------------------------------- Cartesian Forces: Max 0.016866122 RMS 0.007346048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014512672 RMS 0.003801425 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=-9.60423142D-04 EMin= 4.56495417D-03 Quartic linear search produced a step of -0.35841. Iteration 1 RMS(Cart)= 0.02461479 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 -0.586233 -0.016235 -0.429633 2 8 0 0.804799 -0.017480 -0.392927 3 6 0 1.291759 1.285543 -0.429424 4 6 0 0.084654 2.170089 -0.492689 5 6 0 -0.990963 1.424515 -0.492439 6 1 0 0.164569 3.231963 -0.538179 7 1 0 -2.013365 1.722308 -0.537678 8 8 0 -1.244317 -0.997796 -0.413674 9 8 0 2.441872 1.557337 -0.413752 --------------------------------------------------------------------- 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 1.181859 2.271634 3.412560 3.436262 2.436797 9 O 3.412594 2.271672 1.181896 2.436836 3.436304 6 7 8 9 6 H 0.000000 7 H 2.649991 0.000000 8 O 4.459968 2.829449 0.000000 9 O 2.829481 4.460012 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 2.242564 -0.596372 0.002361 9 8 0 -2.242599 -0.596353 0.002370 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9344398 2.4529703 1.8120043 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A symmetry. There are 67 symmetry adapted basis functions of A symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.6834994185 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 3.63D-03 NBF= 67 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 67 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\STARTING MATERIALS\maleic anhydride HF opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000097 0.000000 0.000003 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3446872. 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. SCF Done: E(RHF) = -375.103359315 A.U. after 13 cycles NFock= 13 Conv=0.56D-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 0.005226764 0.007991927 -0.000071978 2 8 0.001106252 -0.001580678 0.000207113 3 6 -0.009251506 -0.002086024 -0.000242057 4 6 0.007287073 0.006966134 -0.000598867 5 6 -0.009075394 -0.004379002 -0.000689932 6 1 0.000002684 -0.000639346 0.000439514 7 1 0.000598464 -0.000226978 0.000428252 8 8 -0.003743017 -0.007058781 0.000238564 9 8 0.007848679 0.001012748 0.000289392 ------------------------------------------------------------------- Cartesian Forces: Max 0.009251506 RMS 0.004374853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008528712 RMS 0.002400389 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 TightC=F 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=-1.39622005D-04 EMin= 4.56087631D-03 Quartic linear search produced a step of -0.25955. Iteration 1 RMS(Cart)= 0.00480268 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 -0.00742 -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=-1.611542D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.584550 -0.014114 -0.429759 2 8 0 0.805145 -0.017959 -0.388792 3 6 0 1.289238 1.284636 -0.431625 4 6 0 0.085784 2.174512 -0.496615 5 6 0 -0.995454 1.424964 -0.497771 6 1 0 0.166695 3.235830 -0.533316 7 1 0 -2.017646 1.721583 -0.535577 8 8 0 -1.241108 -1.002021 -0.412937 9 8 0 2.444671 1.552813 -0.414003 --------------------------------------------------------------------- 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 1.186302 2.270707 3.410542 3.443545 2.440860 9 O 3.410526 2.270684 1.186278 2.440837 3.443519 6 7 8 9 6 H 0.000000 7 H 2.657874 0.000000 8 O 4.467189 2.834796 0.000000 9 O 2.834777 4.467162 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 2.242338 -0.600860 0.002999 9 8 0 -2.242318 -0.600869 0.003024 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8947362 2.4535481 1.8095998 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A symmetry. There are 67 symmetry adapted basis functions of A symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.3699100056 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 3.68D-03 NBF= 67 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 67 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\STARTING MATERIALS\maleic anhydride HF opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000000 -0.000006 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3446872. 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. SCF Done: E(RHF) = -375.103508361 A.U. after 12 cycles NFock= 12 Conv=0.26D-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 -0.000534091 -0.000815144 -0.000407115 2 8 -0.000425891 0.000602801 -0.000343694 3 6 0.000887381 0.000247855 0.000566125 4 6 0.000209820 0.000043712 -0.000153147 5 6 -0.000131166 -0.000162228 0.000401563 6 1 0.000116168 -0.000163129 -0.000136181 7 1 0.000110518 -0.000163998 -0.000073941 8 8 0.000108327 0.000379960 0.000220870 9 8 -0.000341065 0.000030171 -0.000074481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887381 RMS 0.000367815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000597885 RMS 0.000222893 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 TightC=F 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=-3.25518719D-05 EMin= 4.56045466D-03 Quartic linear search produced a step of -0.06859. Iteration 1 RMS(Cart)= 0.00816592 RMS(Int)= 0.00007508 Iteration 2 RMS(Cart)= 0.00006483 RMS(Int)= 0.00004632 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004632 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 -0.00011 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 0.01895 0.02013 D4 -3.13744 -0.00003 -0.00085 0.00465 0.00380 -3.13364 D5 -3.13788 -0.00006 0.00000 -0.00496 -0.00497 3.14034 D6 0.00670 -0.00017 -0.00086 -0.01926 -0.02012 -0.01342 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 0.01623 -3.13145 D11 3.13794 -0.00001 -0.00001 0.00508 0.00505 -3.14019 D12 -0.00404 -0.00006 0.00064 -0.00823 -0.00759 -0.01164 D13 0.00273 -0.00017 -0.00022 -0.02864 -0.02888 -0.02615 D14 3.14108 -0.00005 0.00072 -0.01306 -0.01234 3.12874 D15 -3.13843 -0.00012 -0.00094 -0.01413 -0.01507 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 0.024756 0.001800 NO RMS Displacement 0.008169 0.001200 NO Predicted change in Energy=-1.694736D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585253 -0.014711 -0.439188 2 8 0 0.804302 -0.016744 -0.395990 3 6 0 1.289543 1.285774 -0.422682 4 6 0 0.086591 2.174680 -0.502872 5 6 0 -0.996251 1.424763 -0.491017 6 1 0 0.168534 3.235278 -0.546416 7 1 0 -2.018445 1.720629 -0.523607 8 8 0 -1.241282 -1.002576 -0.413447 9 8 0 2.445035 1.553150 -0.405176 --------------------------------------------------------------------- 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 2.308434 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 1.186133 2.270811 3.411995 3.444734 2.440907 9 O 3.412036 2.270827 1.186152 2.440922 3.444749 6 7 8 9 6 H 0.000000 7 H 2.660368 0.000000 8 O 4.468184 2.834071 0.000000 9 O 2.834071 4.468190 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 -0.006206 4 6 0 -0.658566 1.255507 0.007339 5 6 0 0.658575 1.255512 -0.006846 6 1 0 -1.330112 2.081620 0.013730 7 1 0 1.330113 2.081628 -0.013783 8 8 0 2.242798 -0.601431 -0.001012 9 8 0 -2.242816 -0.601420 -0.001402 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8994922 2.4517484 1.8089726 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A symmetry. There are 67 symmetry adapted basis functions of A symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.3511057463 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 3.70D-03 NBF= 67 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 67 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\STARTING MATERIALS\maleic anhydride HF opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3446872. 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. SCF Done: E(RHF) = -375.103413517 A.U. after 12 cycles NFock= 12 Conv=0.49D-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 0.000037895 0.000201290 0.004486963 2 8 0.000166077 -0.000244292 0.000165393 3 6 0.000081890 -0.000301859 -0.004700447 4 6 -0.001475342 -0.000953491 0.002729997 5 6 0.001555000 0.000839075 -0.002624451 6 1 -0.000066591 0.000179761 0.000265661 7 1 -0.000130342 0.000103631 -0.000293778 8 8 0.000010384 0.000067314 -0.001402922 9 8 -0.000178970 0.000108570 0.001373585 ------------------------------------------------------------------- Cartesian Forces: Max 0.004700447 RMS 0.001577089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001736279 RMS 0.000676107 Search for a local minimum. Step number 10 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= 9.48D-05 DEPred=-1.69D-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 --- 0.06532 0.15536 0.15998 0.22455 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 --- 0.65982 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-5.70363159D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.13187 0.86813 Iteration 1 RMS(Cart)= 0.00708873 RMS(Int)= 0.00004454 Iteration 2 RMS(Cart)= 0.00005101 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 (Linear) (Quad) (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 -0.00017 3.14017 D6 -0.01342 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 -0.02248 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 0.02708 0.00094 D14 3.12874 0.00085 0.01071 0.00314 0.01385 -3.14059 D15 3.12968 0.00082 0.01309 -0.00157 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 0.022586 0.001800 NO RMS Displacement 0.007089 0.001200 NO Predicted change in Energy=-1.017575D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585519 -0.014574 -0.430601 2 8 0 0.804373 -0.016866 -0.396148 3 6 0 1.289975 1.285428 -0.431263 4 6 0 0.086243 2.174514 -0.496325 5 6 0 -0.995641 1.424556 -0.496707 6 1 0 0.167864 3.235423 -0.535058 7 1 0 -2.017726 1.720400 -0.535559 8 8 0 -1.241735 -1.002050 -0.409164 9 8 0 2.444940 1.553413 -0.409570 --------------------------------------------------------------------- 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 1.185827 2.270972 3.412125 3.444078 2.440623 9 O 3.412142 2.270994 1.185846 2.440645 3.444096 6 7 8 9 6 H 0.000000 7 H 2.659341 0.000000 8 O 4.467548 2.833702 0.000000 9 O 2.833723 4.467566 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 -1.329661 2.081556 0.000287 7 1 0 1.329681 2.081542 0.001034 8 8 0 2.242867 -0.600986 -0.001218 9 8 0 -2.242884 -0.600980 -0.001224 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9023942 2.4517401 1.8091349 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A symmetry. There are 67 symmetry adapted basis functions of A symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.3755119541 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 3.68D-03 NBF= 67 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 67 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\STARTING MATERIALS\maleic anhydride HF opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3446872. 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. SCF Done: E(RHF) = -375.103511862 A.U. after 11 cycles NFock= 11 Conv=0.98D-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 0.000497841 0.000612853 -0.000224256 2 8 0.000245105 -0.000342215 0.000159202 3 6 -0.000725377 -0.000234106 0.000105230 4 6 -0.000581934 -0.000360206 -0.000151011 5 6 0.000534331 0.000431207 0.000070522 6 1 -0.000053056 0.000099562 0.000037448 7 1 -0.000074899 0.000084754 0.000039887 8 8 -0.000247241 -0.000377852 0.000032186 9 8 0.000405228 0.000086002 -0.000069208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000725377 RMS 0.000324652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000780734 RMS 0.000195657 Search for a local minimum. Step number 11 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -9.83D-05 DEPred=-1.02D-04 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 5.51D-02 DXNew= 1.2000D+00 1.6519D-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 0.38165 0.40010 0.40997 0.53132 Eigenvalues --- 0.85285 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-2.16383270D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.56978 0.05642 0.37380 Iteration 1 RMS(Cart)= 0.00085596 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 (Linear) (Quad) (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 -0.00279 -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=-1.830436D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585135 -0.014436 -0.430760 2 8 0 0.804726 -0.017365 -0.394308 3 6 0 1.289700 1.285139 -0.430905 4 6 0 0.085942 2.174298 -0.496758 5 6 0 -0.995346 1.424786 -0.496620 6 1 0 0.167320 3.235347 -0.535033 7 1 0 -2.017473 1.720902 -0.535159 8 8 0 -1.241914 -1.002023 -0.410278 9 8 0 2.444954 1.553594 -0.410573 --------------------------------------------------------------------- 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 1.186214 2.271243 3.411833 3.443791 2.440830 9 O 3.411827 2.271238 1.186209 2.440827 3.443785 6 7 8 9 6 H 0.000000 7 H 2.658358 0.000000 8 O 4.467305 2.833974 0.000000 9 O 2.833972 4.467299 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 2.243001 -0.600737 -0.000149 9 8 0 -2.242996 -0.600740 -0.000139 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9007486 2.4519584 1.8091392 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A symmetry. There are 67 symmetry adapted basis functions of A symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.3659366645 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 3.68D-03 NBF= 67 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 67 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\STARTING MATERIALS\maleic anhydride HF opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3446872. 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. SCF Done: E(RHF) = -375.103513348 A.U. after 11 cycles NFock= 11 Conv=0.37D-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 -0.000118115 -0.000186206 -0.000035437 2 8 0.000016710 -0.000025523 0.000042926 3 6 0.000207174 0.000043329 -0.000041952 4 6 0.000211388 0.000158384 0.000041662 5 6 -0.000221524 -0.000144457 -0.000021226 6 1 0.000010541 0.000005196 -0.000012390 7 1 -0.000009288 -0.000007019 0.000017247 8 8 0.000178971 0.000237866 0.000003324 9 8 -0.000275858 -0.000081572 0.000005847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275858 RMS 0.000123714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000297071 RMS 0.000080232 Search for a local minimum. Step number 12 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -1.49D-06 DEPred=-1.83D-06 R= 8.12D-01 TightC=F SS= 1.41D+00 RLast= 6.96D-03 DXNew= 1.2000D+00 2.0872D-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 0.28327 0.28913 0.29952 0.31812 Eigenvalues --- 0.32057 0.40007 0.40659 0.41012 0.68689 Eigenvalues --- 0.92999 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-3.03180268D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.48606 0.29341 0.02935 0.19119 Iteration 1 RMS(Cart)= 0.00021413 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 (Linear) (Quad) (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=-2.127632D-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(1,8) 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(3,9) 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(2,1,8) 123.4548 -DE/DX = 0.0 ! ! A3 A(5,1,8) 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(2,3,9) 123.4547 -DE/DX = 0.0 ! ! A7 A(4,3,9) 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(8,1,2,3) -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(8,1,5,4) 179.9974 -DE/DX = 0.0 ! ! D6 D(8,1,5,7) -0.0186 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -0.0294 -DE/DX = 0.0 ! ! D8 D(1,2,3,9) -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(9,3,4,5) 180.0059 -DE/DX = 0.0 ! ! D12 D(9,3,4,6) -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 -0.585135 -0.014436 -0.430760 2 8 0 0.804726 -0.017365 -0.394308 3 6 0 1.289700 1.285139 -0.430905 4 6 0 0.085942 2.174298 -0.496758 5 6 0 -0.995346 1.424786 -0.496620 6 1 0 0.167320 3.235347 -0.535033 7 1 0 -2.017473 1.720902 -0.535159 8 8 0 -1.241914 -1.002023 -0.410278 9 8 0 2.444954 1.553594 -0.410573 --------------------------------------------------------------------- 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 1.186214 2.271243 3.411833 3.443791 2.440830 9 O 3.411827 2.271238 1.186209 2.440827 3.443785 6 7 8 9 6 H 0.000000 7 H 2.658358 0.000000 8 O 4.467305 2.833974 0.000000 9 O 2.833972 4.467299 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 2.243001 -0.600737 -0.000149 9 8 0 -2.242996 -0.600740 -0.000139 --------------------------------------------------------------------- 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 4.359281 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 0.568165 -0.043245 -0.001363 0.004513 -0.079283 -0.000002 9 O -0.001363 -0.043246 0.568167 -0.079283 0.004513 -0.001706 7 8 9 1 C -0.018587 0.568165 -0.001363 2 O 0.001071 -0.043245 -0.043246 3 C 0.002223 -0.001363 0.568167 4 C -0.021843 0.004513 -0.079283 5 C 0.379773 -0.079283 0.004513 6 H 0.000139 -0.000002 -0.001706 7 H 0.347117 -0.001706 -0.000002 8 O -0.001706 8.096888 -0.000001 9 O -0.000002 -0.000001 8.096885 Mulliken 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 -0.543965 9 O -0.543964 Sum of Mulliken 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 -0.543965 9 O -0.543964 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= 0.0044 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= 2.753659366645D+02 E-N=-1.431764376450D+03 KE= 3.741265690477D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RHF|3-21G|C4H2O3|HS3911|13-Mar-201 4|0||# opt freq hf/3-21g geom=connectivity||Title Card Required||0,1|C ,-0.5851352478,-0.0144364161,-0.4307603551|O,0.8047264946,-0.017364879 ,-0.3943082817|C,1.2897001899,1.2851386779,-0.4309050206|C,0.085942291 4,2.1742982649,-0.4967581377|C,-0.9953462645,1.4247864513,-0.496619924 3|H,0.1673204069,3.2353474426,-0.5350330357|H,-2.0174729875,1.72090242 86,-0.5351592398|O,-1.241913966,-1.0020225585,-0.4102784129|O,2.444953 5329,1.5535939183,-0.4105730021||Version=EM64W-G09RevD.01|State=1-A|HF =-375.1035133|RMSD=3.698e-009|RMSF=1.237e-004|Dipole=-1.1062884,1.5960 025,-0.0900974|Quadrupole=-2.9760872,0.2155702,2.7605169,-4.2584351,0. 0119792,-0.0155808|PG=C01 [X(C4H2O3)]||@ THE WORLD OF CHEMICAL REACTIONS IS LIKE A STAGE, ON WHICH SCENE AFTER SCENE IS CEASELESSLY PLAYED. THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 15:58:03 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\STARTING MATERIALS\maleic anhydride HF opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5851352478,-0.0144364161,-0.4307603551 O,0,0.8047264946,-0.017364879,-0.3943082817 C,0,1.2897001899,1.2851386779,-0.4309050206 C,0,0.0859422914,2.1742982649,-0.4967581377 C,0,-0.9953462645,1.4247864513,-0.4966199243 H,0,0.1673204069,3.2353474426,-0.5350330357 H,0,-2.0174729875,1.7209024286,-0.5351592398 O,0,-1.241913966,-1.0020225585,-0.4102784129 O,0,2.4449535329,1.5535939183,-0.4105730021 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3903 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.498 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.1862 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3903 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.498 calculate D2E/DX2 analytically ! ! R6 R(3,9) 1.1862 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.3157 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0649 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.0649 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 106.0766 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 123.4548 calculate D2E/DX2 analytically ! ! A3 A(5,1,8) 130.4686 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 110.2448 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 106.0766 calculate D2E/DX2 analytically ! ! A6 A(2,3,9) 123.4547 calculate D2E/DX2 analytically ! ! A7 A(4,3,9) 130.4687 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 108.8009 calculate D2E/DX2 analytically ! ! A9 A(3,4,6) 122.1148 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 129.0843 calculate D2E/DX2 analytically ! ! A11 A(1,5,4) 108.801 calculate D2E/DX2 analytically ! ! A12 A(1,5,7) 122.1147 calculate D2E/DX2 analytically ! ! A13 A(4,5,7) 129.0842 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0272 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,3) -179.9831 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -0.0139 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,7) 179.9701 calculate D2E/DX2 analytically ! ! D5 D(8,1,5,4) 179.9974 calculate D2E/DX2 analytically ! ! D6 D(8,1,5,7) -0.0186 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -0.0294 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,9) 179.9837 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) 0.0203 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,6) -179.9931 calculate D2E/DX2 analytically ! ! D11 D(9,3,4,5) -179.9941 calculate D2E/DX2 analytically ! ! D12 D(9,3,4,6) -0.0074 calculate D2E/DX2 analytically ! ! D13 D(3,4,5,1) -0.0038 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,7) -179.9864 calculate D2E/DX2 analytically ! ! D15 D(6,4,5,1) -179.9893 calculate D2E/DX2 analytically ! ! D16 D(6,4,5,7) 0.0281 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585135 -0.014436 -0.430760 2 8 0 0.804726 -0.017365 -0.394308 3 6 0 1.289700 1.285139 -0.430905 4 6 0 0.085942 2.174298 -0.496758 5 6 0 -0.995346 1.424786 -0.496620 6 1 0 0.167320 3.235347 -0.535033 7 1 0 -2.017473 1.720902 -0.535159 8 8 0 -1.241914 -1.002023 -0.410278 9 8 0 2.444954 1.553594 -0.410573 --------------------------------------------------------------------- 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 1.186214 2.271243 3.411833 3.443791 2.440830 9 O 3.411827 2.271238 1.186209 2.440827 3.443785 6 7 8 9 6 H 0.000000 7 H 2.658358 0.000000 8 O 4.467305 2.833974 0.000000 9 O 2.833972 4.467299 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 2.243001 -0.600737 -0.000149 9 8 0 -2.242996 -0.600740 -0.000139 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9007486 2.4519584 1.8091392 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A symmetry. There are 67 symmetry adapted basis functions of A symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.3659366645 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 3.68D-03 NBF= 67 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 67 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\STARTING MATERIALS\maleic anhydride HF opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3446872. 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. SCF Done: E(RHF) = -375.103513348 A.U. after 1 cycles NFock= 1 Conv=0.86D-09 -V/T= 2.0026 Range of M.O.s used for correlation: 1 67 NBasis= 67 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 67 NOA= 25 NOB= 25 NVA= 42 NVB= 42 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=3420741. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.50D-14 3.33D-08 XBig12= 2.52D+01 3.94D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.50D-14 3.33D-08 XBig12= 1.70D+00 3.16D-01. 3 vectors produced by pass 2 Test12= 3.50D-14 3.33D-08 XBig12= 3.07D-01 2.34D-01. 3 vectors produced by pass 3 Test12= 3.50D-14 3.33D-08 XBig12= 4.27D-02 6.50D-02. 3 vectors produced by pass 4 Test12= 3.50D-14 3.33D-08 XBig12= 4.68D-03 2.30D-02. 3 vectors produced by pass 5 Test12= 3.50D-14 3.33D-08 XBig12= 2.66D-04 4.49D-03. 3 vectors produced by pass 6 Test12= 3.50D-14 3.33D-08 XBig12= 1.98D-05 1.69D-03. 3 vectors produced by pass 7 Test12= 3.50D-14 3.33D-08 XBig12= 3.85D-07 1.74D-04. 3 vectors produced by pass 8 Test12= 3.50D-14 3.33D-08 XBig12= 3.79D-09 2.15D-05. 2 vectors produced by pass 9 Test12= 3.50D-14 3.33D-08 XBig12= 4.77D-11 2.09D-06. 2 vectors produced by pass 10 Test12= 3.50D-14 3.33D-08 XBig12= 1.07D-12 3.29D-07. 1 vectors produced by pass 11 Test12= 3.50D-14 3.33D-08 XBig12= 1.82D-14 4.85D-08. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 32 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2278 ScalPx= 1.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=3420948. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 30. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 3.50D-15 3.33D-09 XBig12= 1.35D-01 9.88D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 3.50D-15 3.33D-09 XBig12= 3.07D-02 5.44D-02. 24 vectors produced by pass 2 Test12= 3.50D-15 3.33D-09 XBig12= 7.50D-04 6.35D-03. 24 vectors produced by pass 3 Test12= 3.50D-15 3.33D-09 XBig12= 9.29D-06 6.69D-04. 24 vectors produced by pass 4 Test12= 3.50D-15 3.33D-09 XBig12= 5.49D-08 5.73D-05. 24 vectors produced by pass 5 Test12= 3.50D-15 3.33D-09 XBig12= 4.46D-10 4.60D-06. 24 vectors produced by pass 6 Test12= 3.50D-15 3.33D-09 XBig12= 3.03D-12 3.08D-07. 9 vectors produced by pass 7 Test12= 3.50D-15 3.33D-09 XBig12= 1.57D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 2.11D-15 Solved reduced A of dimension 177 with 24 vectors. Isotropic polarizability for W= 0.000000 37.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 0.568165 -0.043245 -0.001363 0.004513 -0.079283 -0.000002 9 O -0.001363 -0.043246 0.568167 -0.079283 0.004513 -0.001706 7 8 9 1 C -0.018587 0.568165 -0.001363 2 O 0.001071 -0.043245 -0.043246 3 C 0.002223 -0.001363 0.568167 4 C -0.021843 0.004513 -0.079283 5 C 0.379773 -0.079283 0.004513 6 H 0.000139 -0.000002 -0.001706 7 H 0.347117 -0.001706 -0.000002 8 O -0.001706 8.096888 -0.000001 9 O -0.000002 -0.000001 8.096885 Mulliken 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 -0.543965 9 O -0.543964 Sum of Mulliken 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 -0.543965 9 O -0.543964 APT charges: 1 1 C 1.184616 2 O -0.902031 3 C 1.184623 4 C -0.143371 5 C -0.143369 6 H 0.125000 7 H 0.125000 8 O -0.715233 9 O -0.715235 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.184616 2 O -0.902031 3 C 1.184623 4 C -0.018371 5 C -0.018369 8 O -0.715233 9 O -0.715235 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= 0.0044 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= 2.753659366645D+02 E-N=-1.431764376527D+03 KE= 3.741265690757D+02 Exact polarizability: 66.101 0.000 32.682 -0.001 0.000 13.665 Approx polarizability: 65.184 0.000 29.260 -0.001 0.000 12.632 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0007 -0.0006 0.0007 2.6339 4.7459 5.2811 Low frequencies --- 186.1851 321.2504 427.5377 Diagonal vibrational polarizability: 9.5783729 6.7352977 5.7746552 Diagonal vibrational hyperpolarizability: -0.0008629 41.2178039 0.0098034 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 186.1849 321.2500 427.5377 Red. masses -- 15.7660 4.0149 12.8544 Frc consts -- 0.3220 0.2441 1.3844 IR Inten -- 1.6268 0.0000 16.2013 Raman Activ -- 0.0434 3.5531 2.0229 Depolar (P) -- 0.7500 0.7500 0.7444 Depolar (U) -- 0.8571 0.8571 0.8535 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.00 0.00 -0.13 -0.01 0.12 0.00 2 8 0.00 0.00 0.71 0.00 0.00 0.00 0.00 0.35 0.00 3 6 0.00 0.00 0.10 0.00 0.00 0.13 0.01 0.12 0.00 4 6 0.00 0.00 0.07 0.00 0.00 0.30 -0.02 0.24 0.00 5 6 0.00 0.00 0.07 0.00 0.00 -0.30 0.02 0.24 0.00 6 1 0.00 0.00 -0.06 0.00 0.00 0.61 0.03 0.29 0.00 7 1 0.00 0.00 -0.06 0.00 0.00 -0.61 -0.03 0.29 0.00 8 8 0.00 0.00 -0.48 0.00 0.00 0.14 -0.25 -0.47 0.00 9 8 0.00 0.00 -0.48 0.00 0.00 -0.14 0.25 -0.47 0.00 4 5 6 A A A Frequencies -- 589.7423 694.0104 719.6971 Red. masses -- 4.7308 11.4084 2.7490 Frc consts -- 0.9694 3.2375 0.8389 IR Inten -- 2.5207 0.1582 5.5941 Raman Activ -- 0.3208 6.7030 0.5387 Depolar (P) -- 0.7500 0.2418 0.7500 Depolar (U) -- 0.8571 0.3894 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.11 0.00 0.39 0.01 0.00 0.00 0.00 0.24 2 8 -0.13 0.00 0.00 0.00 0.26 0.00 0.00 0.00 -0.15 3 6 -0.13 0.11 0.00 -0.39 0.01 0.00 0.00 0.00 0.24 4 6 0.17 0.18 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 5 6 0.17 -0.18 0.00 0.03 -0.03 0.00 0.00 0.00 0.00 6 1 0.44 0.40 0.00 0.26 0.21 0.00 0.00 0.00 -0.65 7 1 0.44 -0.40 0.00 -0.26 0.21 0.00 0.00 0.00 -0.65 8 8 0.01 0.23 0.00 0.43 -0.13 0.00 0.00 0.00 -0.07 9 8 0.01 -0.23 0.00 -0.43 -0.13 0.00 0.00 0.00 -0.07 7 8 9 A A A Frequencies -- 781.6697 845.7627 897.2722 Red. masses -- 9.2365 6.4513 9.4596 Frc consts -- 3.3251 2.7189 4.4871 IR Inten -- 20.1383 0.0000 3.1301 Raman Activ -- 0.0452 15.1756 8.8151 Depolar (P) -- 0.7500 0.7500 0.4433 Depolar (U) -- 0.8571 0.8571 0.6143 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.36 0.00 0.00 0.00 0.45 -0.06 0.10 0.00 2 8 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.46 0.00 3 6 -0.03 -0.36 0.00 0.00 0.00 -0.45 0.06 0.10 0.00 4 6 0.34 -0.20 0.00 0.00 0.00 0.18 0.01 -0.46 0.00 5 6 0.34 0.20 0.00 0.00 0.00 -0.18 -0.01 -0.46 0.00 6 1 0.30 -0.24 0.00 0.00 0.00 0.51 0.16 -0.36 0.00 7 1 0.30 0.24 0.00 0.00 0.00 -0.51 -0.16 -0.36 0.00 8 8 -0.24 0.04 0.00 0.00 0.00 -0.11 -0.11 0.06 0.00 9 8 -0.24 -0.04 0.00 0.00 0.00 0.11 0.11 0.06 0.00 10 11 12 A A A Frequencies -- 1001.6149 1005.9684 1134.9059 Red. masses -- 6.5157 1.7380 5.3864 Frc consts -- 3.8514 1.0363 4.0876 IR Inten -- 75.7143 158.7302 95.4175 Raman Activ -- 2.6107 4.3573 8.2375 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.07 0.00 0.00 0.00 -0.13 0.17 0.27 0.00 2 8 0.48 0.00 0.00 0.00 0.00 0.04 -0.24 0.00 0.00 3 6 -0.08 -0.07 0.00 0.00 0.00 -0.13 0.17 -0.27 0.00 4 6 -0.07 0.22 0.00 0.00 0.00 0.12 -0.10 0.20 0.00 5 6 -0.07 -0.22 0.00 0.00 0.00 0.12 -0.10 -0.20 0.00 6 1 0.25 0.49 0.00 0.00 0.00 -0.68 0.25 0.50 0.00 7 1 0.25 -0.49 0.00 0.00 0.00 -0.68 0.25 -0.50 0.00 8 8 -0.15 -0.04 0.00 0.00 0.00 0.03 0.05 -0.04 0.00 9 8 -0.15 0.04 0.00 0.00 0.00 0.03 0.05 0.04 0.00 13 14 15 A A A Frequencies -- 1174.9545 1188.5619 1321.1220 Red. masses -- 1.3614 1.4217 3.3217 Frc consts -- 1.1073 1.1833 3.4159 IR Inten -- 0.0002 74.8427 155.3778 Raman Activ -- 6.4640 9.8733 17.5495 Depolar (P) -- 0.7500 0.6405 0.3072 Depolar (U) -- 0.8571 0.7809 0.4701 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.03 0.08 0.00 0.10 0.26 0.00 2 8 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 -0.16 0.00 3 6 0.00 0.00 0.02 -0.03 0.08 0.00 -0.10 0.26 0.00 4 6 0.00 0.00 -0.13 0.04 -0.05 0.00 -0.05 -0.06 0.00 5 6 0.00 0.00 0.13 -0.04 -0.05 0.00 0.05 -0.06 0.00 6 1 0.00 0.00 0.70 0.58 0.38 0.00 -0.48 -0.41 0.00 7 1 0.00 0.00 -0.70 -0.58 0.38 0.00 0.48 -0.41 0.00 8 8 0.00 0.00 0.00 -0.03 -0.01 0.00 -0.01 -0.04 0.00 9 8 0.00 0.00 0.00 0.03 -0.01 0.00 0.01 -0.04 0.00 16 17 18 A A A Frequencies -- 1464.7574 1807.7928 2010.9946 Red. masses -- 1.5390 6.3732 12.9039 Frc consts -- 1.9454 12.2717 30.7464 IR Inten -- 7.2465 0.8573 656.8996 Raman Activ -- 2.2429 55.0121 28.0498 Depolar (P) -- 0.7500 0.2128 0.7500 Depolar (U) -- 0.8571 0.3509 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 -0.01 0.03 0.00 0.53 -0.25 0.00 2 8 -0.01 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 3 6 0.01 -0.02 0.00 0.01 0.03 0.00 0.52 0.25 0.00 4 6 0.06 0.14 0.00 0.49 0.04 0.00 -0.05 -0.01 0.00 5 6 0.06 -0.14 0.00 -0.49 0.04 0.00 -0.05 0.01 0.00 6 1 -0.58 -0.37 0.00 -0.04 -0.51 0.00 0.08 0.08 0.00 7 1 -0.58 0.37 0.00 0.04 -0.51 0.00 0.08 -0.08 0.00 8 8 -0.02 0.01 0.00 0.04 -0.03 0.00 -0.35 0.15 0.00 9 8 -0.02 -0.01 0.00 -0.04 -0.03 0.00 -0.35 -0.15 0.00 19 20 21 A A A Frequencies -- 2098.4517 3454.6347 3479.0383 Red. masses -- 12.4214 1.0909 1.1105 Frc consts -- 32.2270 7.6705 7.9190 IR Inten -- 65.6732 4.2390 3.0178 Raman Activ -- 109.1323 53.8873 81.4749 Depolar (P) -- 0.2678 0.7500 0.1112 Depolar (U) -- 0.4225 0.8571 0.2001 Atom AN X Y Z X Y Z X Y Z 1 6 0.55 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.55 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.07 0.03 0.00 0.04 -0.05 0.00 0.05 -0.05 0.00 5 6 -0.07 0.03 0.00 0.04 0.05 0.00 -0.05 -0.05 0.00 6 1 -0.13 -0.10 0.00 -0.44 0.55 0.00 -0.45 0.55 0.00 7 1 0.13 -0.10 0.00 -0.44 -0.55 0.00 0.45 0.55 0.00 8 8 -0.32 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.32 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 98.00039 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 261.52832 736.04073 997.56903 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00001 Z 0.00000 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.33118 0.11768 0.08682 Rotational constants (GHZ): 6.90075 2.45196 1.80914 Zero-point vibrational energy 159138.8 (Joules/Mol) 38.03508 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 267.88 462.21 615.13 848.51 998.52 (Kelvin) 1035.48 1124.65 1216.86 1290.97 1441.10 1447.36 1632.87 1690.50 1710.07 1900.80 2107.46 2601.01 2893.37 3019.20 4970.44 5005.55 Zero-point correction= 0.060613 (Hartree/Particle) Thermal correction to Energy= 0.065445 Thermal correction to Enthalpy= 0.066389 Thermal correction to Gibbs Free Energy= 0.031789 Sum of electronic and zero-point Energies= -375.042901 Sum of electronic and thermal Energies= -375.038069 Sum of electronic and thermal Enthalpies= -375.037124 Sum of electronic and thermal Free Energies= -375.071724 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.067 17.012 72.821 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.658 Rotational 0.889 2.981 26.754 Vibrational 39.290 11.051 6.409 Vibration 1 0.632 1.859 2.265 Vibration 2 0.707 1.633 1.304 Vibration 3 0.789 1.410 0.867 Vibration 4 0.947 1.054 0.468 Q Log10(Q) Ln(Q) Total Bot 0.238731D-14 -14.622091 -33.668609 Total V=0 0.181043D+14 13.257781 30.527169 Vib (Bot) 0.399102D-27 -27.398916 -63.088336 Vib (Bot) 1 0.107643D+01 0.031987 0.073652 Vib (Bot) 2 0.584722D+00 -0.233051 -0.536619 Vib (Bot) 3 0.408322D+00 -0.388997 -0.895700 Vib (Bot) 4 0.255862D+00 -0.591994 -1.363116 Vib (V=0) 0.302661D+01 0.480956 1.107442 Vib (V=0) 1 0.168689D+01 0.227087 0.522886 Vib (V=0) 2 0.126935D+01 0.103581 0.238505 Vib (V=0) 3 0.114554D+01 0.059012 0.135879 Vib (V=0) 4 0.106166D+01 0.025987 0.059837 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381326D+08 7.581297 17.456581 Rotational 0.156866D+06 5.195528 11.963146 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000118128 -0.000186219 -0.000035442 2 8 0.000016722 -0.000025516 0.000042929 3 6 0.000207154 0.000043321 -0.000041956 4 6 0.000211393 0.000158385 0.000041662 5 6 -0.000221520 -0.000144451 -0.000021228 6 1 0.000010540 0.000005195 -0.000012389 7 1 -0.000009289 -0.000007018 0.000017248 8 8 0.000178975 0.000237872 0.000003327 9 8 -0.000275848 -0.000081569 0.000005850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275848 RMS 0.000123714 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000297078 RMS 0.000080232 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.01405 0.01700 0.02653 0.02838 0.06953 Eigenvalues --- 0.07245 0.11078 0.12168 0.15644 0.21412 Eigenvalues --- 0.23226 0.25571 0.29618 0.35681 0.37400 Eigenvalues --- 0.39175 0.42324 0.42384 0.69595 1.05297 Eigenvalues --- 1.06988 Angle between quadratic step and forces= 62.64 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018696 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62737 -0.00002 0.00000 -0.00005 -0.00005 2.62732 R2 2.83079 -0.00001 0.00000 0.00000 0.00000 2.83079 R3 2.24162 -0.00030 0.00000 -0.00027 -0.00027 2.24135 R4 2.62737 -0.00002 0.00000 -0.00005 -0.00005 2.62732 R5 2.83079 -0.00001 0.00000 0.00000 0.00000 2.83079 R6 2.24161 -0.00029 0.00000 -0.00026 -0.00026 2.24135 R7 2.48623 0.00023 0.00000 0.00036 0.00036 2.48659 R8 2.01228 0.00001 0.00000 0.00001 0.00001 2.01229 R9 2.01228 0.00001 0.00000 0.00001 0.00001 2.01229 A1 1.85139 0.00005 0.00000 0.00012 0.00012 1.85151 A2 2.15469 -0.00004 0.00000 -0.00010 -0.00010 2.15459 A3 2.27711 0.00000 0.00000 -0.00002 -0.00002 2.27708 A4 1.92413 0.00000 0.00000 -0.00005 -0.00005 1.92409 A5 1.85139 0.00005 0.00000 0.00012 0.00012 1.85151 A6 2.15469 -0.00004 0.00000 -0.00010 -0.00010 2.15459 A7 2.27711 0.00000 0.00000 -0.00003 -0.00003 2.27708 A8 1.89893 -0.00005 0.00000 -0.00010 -0.00010 1.89884 A9 2.13130 0.00001 0.00000 -0.00002 -0.00002 2.13129 A10 2.25295 0.00003 0.00000 0.00011 0.00011 2.25306 A11 1.89894 -0.00005 0.00000 -0.00010 -0.00010 1.89884 A12 2.13130 0.00001 0.00000 -0.00002 -0.00002 2.13129 A13 2.25294 0.00003 0.00000 0.00011 0.00011 2.25306 D1 0.00047 -0.00002 0.00000 -0.00047 -0.00047 0.00000 D2 -3.14130 0.00000 0.00000 -0.00029 -0.00029 3.14159 D3 -0.00024 0.00001 0.00000 0.00024 0.00024 0.00000 D4 3.14107 0.00002 0.00000 0.00052 0.00052 3.14159 D5 3.14155 -0.00001 0.00000 0.00005 0.00005 -3.14159 D6 -0.00032 0.00000 0.00000 0.00032 0.00032 0.00000 D7 -0.00051 0.00002 0.00000 0.00051 0.00051 0.00000 D8 3.14131 0.00000 0.00000 0.00028 0.00028 -3.14159 D9 0.00035 -0.00001 0.00000 -0.00035 -0.00035 0.00000 D10 -3.14147 -0.00001 0.00000 -0.00012 -0.00012 -3.14159 D11 -3.14149 0.00001 0.00000 -0.00010 -0.00010 3.14159 D12 -0.00013 0.00001 0.00000 0.00013 0.00013 0.00000 D13 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D14 -3.14136 0.00000 0.00000 -0.00024 -0.00024 -3.14159 D15 -3.14141 0.00000 0.00000 -0.00019 -0.00019 3.14159 D16 0.00049 -0.00001 0.00000 -0.00049 -0.00049 0.00000 Item Value Threshold Converged? Maximum Force 0.000297 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.000606 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-1.594763D-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(1,8) 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(3,9) 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(2,1,8) 123.4548 -DE/DX = 0.0 ! ! A3 A(5,1,8) 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(2,3,9) 123.4547 -DE/DX = 0.0 ! ! A7 A(4,3,9) 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(8,1,2,3) 180.0169 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -0.0139 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) 179.9701 -DE/DX = 0.0 ! ! D5 D(8,1,5,4) -180.0026 -DE/DX = 0.0 ! ! D6 D(8,1,5,7) -0.0186 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -0.0294 -DE/DX = 0.0 ! ! D8 D(1,2,3,9) -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(9,3,4,5) 180.0059 -DE/DX = 0.0 ! ! D12 D(9,3,4,6) -0.0074 -DE/DX = 0.0 ! ! D13 D(3,4,5,1) -0.0038 -DE/DX = 0.0 ! ! D14 D(3,4,5,7) -179.9864 -DE/DX = 0.0 ! ! D15 D(6,4,5,1) 180.0107 -DE/DX = 0.0 ! ! 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THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 15:58:09 2014.