Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2112. 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 30-Oct-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition S tates and Reactivity\Real\anhydride_321G.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=1,75=-5/1,2,3; 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=1,75=-5/1,2,3; 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; -------------- anhydride_321G -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.59302 0.97674 0. C -0.21344 0.97674 0. C 0.20129 2.36411 0. C -0.95277 3.12021 -0.00009 O -2.07228 2.28742 -0.00022 H 0.45108 0.11805 0.00011 H 1.22788 2.71761 0. O -2.61235 -0.02619 -0.00001 O -1.25508 4.51789 -0.00015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3796 estimate D2E/DX2 ! ! R2 R(1,5) 1.3955 estimate D2E/DX2 ! ! R3 R(1,8) 1.43 estimate D2E/DX2 ! ! R4 R(2,3) 1.448 estimate D2E/DX2 ! ! R5 R(2,6) 1.0858 estimate D2E/DX2 ! ! R6 R(3,4) 1.3797 estimate D2E/DX2 ! ! R7 R(3,7) 1.0857 estimate D2E/DX2 ! ! R8 R(4,5) 1.3953 estimate D2E/DX2 ! ! R9 R(4,9) 1.43 estimate D2E/DX2 ! ! A1 A(2,1,5) 110.0851 estimate D2E/DX2 ! ! A2 A(2,1,8) 135.4644 estimate D2E/DX2 ! ! A3 A(5,1,8) 114.4505 estimate D2E/DX2 ! ! A4 A(1,2,3) 106.6433 estimate D2E/DX2 ! ! A5 A(1,2,6) 127.7352 estimate D2E/DX2 ! ! A6 A(3,2,6) 125.6215 estimate D2E/DX2 ! ! A7 A(2,3,4) 106.588 estimate D2E/DX2 ! ! A8 A(2,3,7) 125.6441 estimate D2E/DX2 ! ! A9 A(4,3,7) 127.768 estimate D2E/DX2 ! ! A10 A(3,4,5) 110.1235 estimate D2E/DX2 ! ! A11 A(3,4,9) 135.4359 estimate D2E/DX2 ! ! A12 A(5,4,9) 114.4407 estimate D2E/DX2 ! ! A13 A(1,5,4) 106.5602 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0097 estimate D2E/DX2 ! ! D2 D(5,1,2,6) -179.9973 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.9992 estimate D2E/DX2 ! ! D4 D(8,1,2,6) -0.0078 estimate D2E/DX2 ! ! D5 D(2,1,5,4) -0.0117 estimate D2E/DX2 ! ! D6 D(8,1,5,4) 179.9964 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -0.0039 estimate D2E/DX2 ! ! D8 D(1,2,3,7) -179.9997 estimate D2E/DX2 ! ! D9 D(6,2,3,4) -179.997 estimate D2E/DX2 ! ! D10 D(6,2,3,7) 0.0071 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -0.0034 estimate D2E/DX2 ! ! D12 D(2,3,4,9) -179.9989 estimate D2E/DX2 ! ! D13 D(7,3,4,5) 179.9924 estimate D2E/DX2 ! ! D14 D(7,3,4,9) -0.0031 estimate D2E/DX2 ! ! D15 D(3,4,5,1) 0.0092 estimate D2E/DX2 ! ! D16 D(9,4,5,1) -179.9942 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 -1.593023 0.976744 0.000000 2 6 0 -0.213441 0.976744 0.000000 3 6 0 0.201293 2.364111 0.000000 4 6 0 -0.952773 3.120210 -0.000089 5 8 0 -2.072275 2.287421 -0.000222 6 1 0 0.451077 0.118048 0.000105 7 1 0 1.227880 2.717609 -0.000004 8 8 0 -2.612349 -0.026189 -0.000014 9 8 0 -1.255080 4.517891 -0.000155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379582 0.000000 3 C 2.268118 1.448030 0.000000 4 C 2.237044 2.267390 1.379693 0.000000 5 O 1.395549 2.274453 2.274861 1.395286 0.000000 6 H 2.217139 1.085791 2.259910 3.314177 3.327685 7 H 3.314831 2.260092 1.085745 2.217507 3.328075 8 O 1.430000 2.600122 3.691899 3.557249 2.375810 9 O 3.557235 3.691169 2.599959 1.430000 2.375458 6 7 8 9 6 H 0.000000 7 H 2.713142 0.000000 8 O 3.066819 4.719723 0.000000 9 O 4.719066 3.066937 4.742451 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 1.118642 -0.051183 0.000071 2 6 0 0.723682 1.270654 0.000071 3 6 0 -0.724348 1.270840 0.000071 4 6 0 -1.118402 -0.051384 -0.000018 5 8 0 0.000030 -0.885608 -0.000151 6 1 0 1.356191 2.153193 0.000176 7 1 0 -1.356951 2.153254 0.000067 8 8 0 2.371418 -0.740713 0.000057 9 8 0 -2.371033 -0.741179 -0.000084 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4721137 2.2343529 1.6609477 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 264.3204935406 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= 3.49D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3446668. 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) = -374.941190799 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0058 ********************************************************************** 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 -- -20.58024 -20.50864 -20.50816 -11.39745 -11.39667 Alpha occ. eigenvalues -- -11.30310 -11.30272 -1.53293 -1.32228 -1.29564 Alpha occ. eigenvalues -- -1.19006 -1.03638 -0.86244 -0.85004 -0.73384 Alpha occ. eigenvalues -- -0.69627 -0.68744 -0.61807 -0.59554 -0.59449 Alpha occ. eigenvalues -- -0.50064 -0.49537 -0.49252 -0.47706 -0.39488 Alpha virt. eigenvalues -- -0.06614 0.15575 0.20564 0.22422 0.27357 Alpha virt. eigenvalues -- 0.28689 0.31438 0.39521 0.42859 0.48001 Alpha virt. eigenvalues -- 0.61155 0.66903 0.86780 0.88604 0.89197 Alpha virt. eigenvalues -- 0.93703 0.95532 0.97108 0.97526 1.00889 Alpha virt. eigenvalues -- 1.03991 1.12035 1.17855 1.25106 1.29866 Alpha virt. eigenvalues -- 1.41900 1.49734 1.69458 1.77566 1.78849 Alpha virt. eigenvalues -- 1.88254 1.91092 1.94697 1.95685 1.97649 Alpha virt. eigenvalues -- 1.98231 2.06258 2.17679 2.43187 3.35771 Alpha virt. eigenvalues -- 3.54788 3.69613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.804169 0.001116 -0.058880 -0.116520 0.221539 -0.022916 2 C 0.001116 5.792796 0.330490 -0.059102 -0.100820 0.371401 3 C -0.058880 0.330490 5.792344 0.001194 -0.100935 -0.016051 4 C -0.116520 -0.059102 0.001194 4.804053 0.221712 0.002381 5 O 0.221539 -0.100820 -0.100935 0.221712 8.449308 0.001158 6 H -0.022916 0.371401 -0.016051 0.002381 0.001158 0.329745 7 H 0.002375 -0.016045 0.371440 -0.022893 0.001153 0.000261 8 O 0.459211 -0.055024 0.001651 -0.000074 -0.029492 -0.000927 9 O -0.000070 0.001652 -0.055035 0.459178 -0.029525 0.000000 7 8 9 1 C 0.002375 0.459211 -0.000070 2 C -0.016045 -0.055024 0.001652 3 C 0.371440 0.001651 -0.055035 4 C -0.022893 -0.000074 0.459178 5 O 0.001153 -0.029492 -0.029525 6 H 0.000261 -0.000927 0.000000 7 H 0.329623 0.000000 -0.000930 8 O 0.000000 8.086264 0.000000 9 O -0.000930 0.000000 8.086353 Mulliken charges: 1 1 C 0.709977 2 C -0.266464 3 C -0.266217 4 C 0.710069 5 O -0.634097 6 H 0.334948 7 H 0.335015 8 O -0.461609 9 O -0.461623 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.709977 2 C 0.068484 3 C 0.068799 4 C 0.710069 5 O -0.634097 8 O -0.461609 9 O -0.461623 Electronic spatial extent (au): = 661.2762 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0010 Y= 6.4852 Z= 0.0005 Tot= 6.4852 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.9408 YY= -36.4970 ZZ= -38.7917 XY= -0.0058 XZ= -0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.5310 YY= 5.9128 ZZ= 3.6182 XY= -0.0058 XZ= -0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0086 YYY= 10.0782 ZZZ= -0.0011 XYY= -0.0051 XXY= 18.7834 XXZ= -0.0001 XZZ= 0.0004 YZZ= -5.3209 YYZ= 0.0012 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -629.5647 YYYY= -196.3710 ZZZZ= -33.4322 XXXY= -0.0212 XXXZ= -0.0108 YYYX= -0.0226 YYYZ= -0.0041 ZZZX= -0.0070 ZZZY= -0.0067 XXYY= -117.9579 XXZZ= -90.0843 YYZZ= -46.6809 XXYZ= -0.0010 YYXZ= -0.0017 ZZXY= 0.0006 N-N= 2.643204935406D+02 E-N=-1.408559644565D+03 KE= 3.727820319993D+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 -0.237311313 -0.132175973 -0.000032491 2 6 0.099911671 0.078833758 0.000020546 3 6 0.039811735 -0.120784369 -0.000000755 4 6 -0.125789852 0.240917825 -0.000029645 5 8 0.033954539 -0.010266885 0.000022694 6 1 -0.013494233 0.011739809 -0.000004799 7 1 -0.017708453 -0.002407414 0.000002786 8 8 0.160715705 0.135800081 0.000008693 9 8 0.059910201 -0.201656832 0.000012972 ------------------------------------------------------------------- Cartesian Forces: Max 0.240917825 RMS 0.100082579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.209804237 RMS 0.053025918 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 --- 0.01756 0.01839 0.01970 0.02089 0.02223 Eigenvalues --- 0.02252 0.16000 0.16000 0.22864 0.24722 Eigenvalues --- 0.25000 0.25000 0.35304 0.35309 0.36823 Eigenvalues --- 0.40989 0.40989 0.42525 0.44301 0.47425 Eigenvalues --- 0.49001 RFO step: Lambda=-1.81428305D-01 EMin= 1.75619889D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.539 Iteration 1 RMS(Cart)= 0.04593490 RMS(Int)= 0.00086503 Iteration 2 RMS(Cart)= 0.00131201 RMS(Int)= 0.00003846 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00003842 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60703 0.05999 0.00000 0.04795 0.04793 2.65496 R2 2.63721 -0.01161 0.00000 -0.00938 -0.00933 2.62788 R3 2.70231 -0.20980 0.00000 -0.19135 -0.19135 2.51096 R4 2.73638 -0.09180 0.00000 -0.08786 -0.08792 2.64846 R5 2.05185 -0.01754 0.00000 -0.01770 -0.01770 2.03415 R6 2.60724 0.05993 0.00000 0.04791 0.04789 2.65514 R7 2.05176 -0.01753 0.00000 -0.01768 -0.01768 2.03408 R8 2.63671 -0.01154 0.00000 -0.00932 -0.00927 2.62744 R9 2.70231 -0.20976 0.00000 -0.19132 -0.19132 2.51099 A1 1.92135 -0.00858 0.00000 -0.01077 -0.01075 1.91060 A2 2.36430 -0.01722 0.00000 -0.02150 -0.02151 2.34279 A3 1.99754 0.02580 0.00000 0.03227 0.03226 2.02980 A4 1.86128 0.00800 0.00000 0.00962 0.00953 1.87080 A5 2.22940 -0.00758 0.00000 -0.01046 -0.01041 2.21898 A6 2.19251 -0.00042 0.00000 0.00084 0.00089 2.19340 A7 1.86031 0.00826 0.00000 0.00996 0.00987 1.87018 A8 2.19290 -0.00055 0.00000 0.00067 0.00072 2.19362 A9 2.22997 -0.00771 0.00000 -0.01064 -0.01059 2.21938 A10 1.92202 -0.00876 0.00000 -0.01101 -0.01099 1.91103 A11 2.36380 -0.01714 0.00000 -0.02139 -0.02140 2.34240 A12 1.99737 0.02590 0.00000 0.03240 0.03239 2.02976 A13 1.85983 0.00107 0.00000 0.00220 0.00234 1.86216 D1 0.00017 -0.00001 0.00000 -0.00002 -0.00002 0.00015 D2 -3.14155 0.00000 0.00000 -0.00001 -0.00001 -3.14156 D3 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D4 -0.00014 0.00001 0.00000 0.00002 0.00002 -0.00012 D5 -0.00020 0.00001 0.00000 0.00002 0.00002 -0.00018 D6 3.14153 0.00000 0.00000 0.00001 0.00001 3.14153 D7 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D10 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00012 D11 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00005 D12 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D13 3.14146 0.00001 0.00000 0.00001 0.00001 3.14147 D14 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00006 D15 0.00016 0.00000 0.00000 -0.00002 -0.00002 0.00014 D16 -3.14149 0.00000 0.00000 -0.00001 -0.00001 -3.14150 Item Value Threshold Converged? Maximum Force 0.209804 0.000450 NO RMS Force 0.053026 0.000300 NO Maximum Displacement 0.162493 0.001800 NO RMS Displacement 0.045920 0.001200 NO Predicted change in Energy=-7.962565D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.617695 0.987258 -0.000009 2 6 0 -0.212816 1.000777 0.000002 3 6 0 0.188465 2.343605 -0.000003 4 6 0 -0.979215 3.125047 -0.000095 5 8 0 -2.093778 2.293838 -0.000217 6 1 0 0.445294 0.148968 0.000108 7 1 0 1.205918 2.694883 -0.000004 8 8 0 -2.535374 0.026312 -0.000015 9 8 0 -1.219492 4.431903 -0.000148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404944 0.000000 3 C 2.258736 1.401504 0.000000 4 C 2.231098 2.258294 1.405037 0.000000 5 O 1.390614 2.282548 2.282786 1.390381 0.000000 6 H 2.226804 1.076424 2.209614 3.299436 3.323757 7 H 3.299815 2.209706 1.076386 2.227072 3.323979 8 O 1.328741 2.518702 3.576192 3.467534 2.310126 9 O 3.467585 3.575755 2.518597 1.328760 2.309913 6 7 8 9 6 H 0.000000 7 H 2.657110 0.000000 8 O 2.983191 4.595492 0.000000 9 O 4.595111 2.983262 4.597910 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 1.115642 -0.084577 0.000062 2 6 0 0.700549 1.257647 0.000073 3 6 0 -0.700954 1.257760 0.000068 4 6 0 -1.115456 -0.084745 -0.000023 5 8 0 0.000010 -0.914741 -0.000146 6 1 0 1.328335 2.132046 0.000179 7 1 0 -1.328775 2.132088 0.000067 8 8 0 2.299060 -0.688791 0.000056 9 8 0 -2.298850 -0.689048 -0.000076 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6775722 2.3584730 1.7428945 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 269.8317743556 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= 3.47D-03 NBF= 67 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 67 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\anhydride_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000024 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3446840. 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) = -375.030440759 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0047 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 -0.189675323 -0.118608177 -0.000029133 2 6 0.075100518 0.064906183 0.000019223 3 6 0.026876924 -0.095515589 -0.000001465 4 6 -0.093404967 0.203378466 -0.000023842 5 8 0.029594491 -0.008947143 0.000019223 6 1 -0.009943540 0.005433393 -0.000004450 7 1 -0.011281151 0.000919950 0.000002496 8 8 0.126909575 0.109913321 0.000008004 9 8 0.045823473 -0.161480404 0.000009944 ------------------------------------------------------------------- Cartesian Forces: Max 0.203378466 RMS 0.081059077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.167137957 RMS 0.042040716 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= -8.92D-02 DEPred=-7.96D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.12D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01754 0.01838 0.01972 0.02088 0.02216 Eigenvalues --- 0.02245 0.15657 0.16000 0.18997 0.22827 Eigenvalues --- 0.24992 0.25000 0.29323 0.35306 0.35598 Eigenvalues --- 0.37222 0.40989 0.42461 0.45402 0.47423 Eigenvalues --- 0.48588 RFO step: Lambda=-4.91590068D-03 EMin= 1.75433427D-02 Quartic linear search produced a step of 1.52397. Iteration 1 RMS(Cart)= 0.04626599 RMS(Int)= 0.02813173 Iteration 2 RMS(Cart)= 0.02793679 RMS(Int)= 0.00030890 Iteration 3 RMS(Cart)= 0.00014100 RMS(Int)= 0.00029175 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00029175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65496 0.04595 0.07304 0.00399 0.07686 2.73182 R2 2.62788 -0.00344 -0.01421 0.02909 0.01529 2.64316 R3 2.51096 -0.16714 -0.29161 -0.02585 -0.31747 2.19349 R4 2.64846 -0.06695 -0.13399 0.03281 -0.10168 2.54677 R5 2.03415 -0.01038 -0.02698 0.02538 -0.00160 2.03255 R6 2.65514 0.04591 0.07299 0.00400 0.07682 2.73196 R7 2.03408 -0.01036 -0.02695 0.02540 -0.00155 2.03252 R8 2.62744 -0.00337 -0.01412 0.02920 0.01548 2.64292 R9 2.51099 -0.16710 -0.29156 -0.02584 -0.31740 2.19360 A1 1.91060 -0.01179 -0.01638 -0.04495 -0.06116 1.84944 A2 2.34279 -0.01403 -0.03278 0.00585 -0.02702 2.31577 A3 2.02980 0.02582 0.04917 0.03910 0.08818 2.11798 A4 1.87080 0.00863 0.01452 0.01884 0.03267 1.90347 A5 2.21898 -0.00894 -0.01587 -0.02989 -0.04542 2.17357 A6 2.19340 0.00031 0.00135 0.01105 0.01275 2.20614 A7 1.87018 0.00880 0.01505 0.01819 0.03254 1.90273 A8 2.19362 0.00023 0.00109 0.01141 0.01285 2.20647 A9 2.21938 -0.00903 -0.01614 -0.02960 -0.04540 2.17399 A10 1.91103 -0.01191 -0.01674 -0.04458 -0.06115 1.84988 A11 2.34240 -0.01397 -0.03262 0.00578 -0.02693 2.31547 A12 2.02976 0.02588 0.04936 0.03880 0.08808 2.11783 A13 1.86216 0.00627 0.00356 0.05250 0.05709 1.91925 D1 0.00015 -0.00001 -0.00003 0.00017 0.00014 0.00029 D2 -3.14156 0.00000 -0.00001 0.00010 0.00008 -3.14147 D3 3.14159 0.00000 0.00001 -0.00001 0.00001 -3.14159 D4 -0.00012 0.00001 0.00003 -0.00009 -0.00005 -0.00017 D5 -0.00018 0.00001 0.00004 -0.00021 -0.00018 -0.00036 D6 3.14153 0.00000 0.00001 -0.00006 -0.00005 3.14148 D7 -0.00006 0.00000 0.00001 -0.00007 -0.00006 -0.00011 D8 -3.14159 0.00000 0.00000 -0.00003 -0.00002 3.14158 D9 -3.14154 0.00000 0.00000 0.00001 0.00001 -3.14153 D10 0.00012 0.00000 -0.00001 0.00005 0.00004 0.00016 D11 -0.00005 0.00000 0.00001 -0.00006 -0.00005 -0.00011 D12 -3.14158 0.00000 -0.00002 0.00007 0.00005 -3.14153 D13 3.14147 0.00000 0.00002 -0.00010 -0.00008 3.14139 D14 -0.00006 0.00000 0.00000 0.00003 0.00002 -0.00003 D15 0.00014 0.00000 -0.00002 0.00017 0.00015 0.00029 D16 -3.14150 0.00000 -0.00001 0.00006 0.00005 -3.14144 Item Value Threshold Converged? Maximum Force 0.167138 0.000450 NO RMS Force 0.042041 0.000300 NO Maximum Displacement 0.222886 0.001800 NO RMS Displacement 0.064707 0.001200 NO Predicted change in Energy=-1.025232D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.667225 0.970845 0.000027 2 6 0 -0.222895 1.031879 -0.000020 3 6 0 0.163055 2.323128 0.000013 4 6 0 -1.011561 3.165919 -0.000073 5 8 0 -2.108374 2.298156 -0.000301 6 1 0 0.423745 0.172387 0.000080 7 1 0 1.175159 2.687113 0.000005 8 8 0 -2.417428 0.085110 0.000021 9 8 0 -1.153168 4.318052 -0.000133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445619 0.000000 3 C 2.275653 1.347695 0.000000 4 C 2.290906 2.275109 1.445691 0.000000 5 O 1.398702 2.271230 2.271567 1.398575 0.000000 6 H 2.238234 1.075579 2.166482 3.319840 3.306133 7 H 3.320350 2.166646 1.075564 2.238526 3.306490 8 O 1.160745 2.390052 3.415790 3.386421 2.234521 9 O 3.386451 3.415309 2.390014 1.160802 2.234367 6 7 8 9 6 H 0.000000 7 H 2.624589 0.000000 8 O 2.842513 4.435888 0.000000 9 O 4.435447 2.842722 4.417708 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 1.145544 -0.139868 0.000098 2 6 0 0.673617 1.226550 0.000051 3 6 0 -0.674078 1.226724 0.000084 4 6 0 -1.145362 -0.139992 -0.000002 5 8 0 0.000057 -0.942506 -0.000230 6 1 0 1.312038 2.092164 0.000150 7 1 0 -1.312551 2.092281 0.000076 8 8 0 2.208963 -0.605132 0.000092 9 8 0 -2.208746 -0.605478 -0.000062 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1021055 2.5026456 1.8505480 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 278.3479408516 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= 3.59D-03 NBF= 67 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 67 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\anhydride_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000002 -0.000008 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3446902. 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) = -375.095704734 A.U. after 13 cycles NFock= 13 Conv=0.30D-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 -0.001313964 0.047752443 -0.000056326 2 6 0.048961277 0.027944395 0.000034857 3 6 0.025269615 -0.050285454 -0.000002372 4 6 -0.027221487 -0.038925109 -0.000028717 5 8 0.002662651 -0.000852470 0.000032827 6 1 -0.007115198 0.004849569 -0.000005887 7 1 -0.008614710 -0.000155195 0.000002884 8 8 -0.032795530 -0.050302583 0.000016694 9 8 0.000167345 0.059974405 0.000006040 ------------------------------------------------------------------- Cartesian Forces: Max 0.059974405 RMS 0.025993255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059580707 RMS 0.016807921 Search for a local minimum. Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.53D-02 DEPred=-1.03D-01 R= 6.37D-01 TightC=F SS= 1.41D+00 RLast= 5.08D-01 DXNew= 8.4853D-01 1.5252D+00 Trust test= 6.37D-01 RLast= 5.08D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01740 0.01829 0.01960 0.02077 0.02201 Eigenvalues --- 0.02229 0.15954 0.16000 0.22752 0.24067 Eigenvalues --- 0.25000 0.25027 0.35306 0.35437 0.36460 Eigenvalues --- 0.40989 0.42722 0.45037 0.45445 0.47404 Eigenvalues --- 0.75098 RFO step: Lambda=-1.49512618D-02 EMin= 1.73964416D-02 Quartic linear search produced a step of -0.11317. Iteration 1 RMS(Cart)= 0.03080845 RMS(Int)= 0.00068355 Iteration 2 RMS(Cart)= 0.00078325 RMS(Int)= 0.00004328 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00004328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73182 0.03214 -0.00870 0.07876 0.07003 2.80185 R2 2.64316 0.00109 -0.00173 0.00478 0.00311 2.64627 R3 2.19349 0.05958 0.03593 0.02234 0.05827 2.25176 R4 2.54677 -0.03349 0.01151 -0.11282 -0.10139 2.44539 R5 2.03255 -0.00815 0.00018 -0.02299 -0.02280 2.00974 R6 2.73196 0.03214 -0.00869 0.07876 0.07004 2.80200 R7 2.03252 -0.00816 0.00018 -0.02298 -0.02281 2.00971 R8 2.64292 0.00111 -0.00175 0.00485 0.00316 2.64608 R9 2.19360 0.05951 0.03592 0.02221 0.05813 2.25172 A1 1.84944 -0.00060 0.00692 -0.02118 -0.01423 1.83521 A2 2.31577 -0.00791 0.00306 -0.03870 -0.03566 2.28011 A3 2.11798 0.00851 -0.00998 0.05988 0.04989 2.16787 A4 1.90347 0.00189 -0.00370 0.01598 0.01218 1.91565 A5 2.17357 -0.00376 0.00514 -0.03400 -0.02881 2.14476 A6 2.20614 0.00187 -0.00144 0.01802 0.01663 2.22277 A7 1.90273 0.00209 -0.00368 0.01679 0.01301 1.91574 A8 2.20647 0.00177 -0.00145 0.01762 0.01622 2.22269 A9 2.17399 -0.00386 0.00514 -0.03441 -0.02923 2.14476 A10 1.84988 -0.00073 0.00692 -0.02169 -0.01474 1.83514 A11 2.31547 -0.00784 0.00305 -0.03841 -0.03538 2.28009 A12 2.11783 0.00857 -0.00997 0.06010 0.05012 2.16795 A13 1.91925 -0.00266 -0.00646 0.01010 0.00379 1.92304 D1 0.00029 -0.00001 -0.00002 -0.00022 -0.00024 0.00005 D2 -3.14147 -0.00001 -0.00001 -0.00014 -0.00015 3.14156 D3 -3.14159 0.00001 0.00000 0.00023 0.00022 -3.14137 D4 -0.00017 0.00002 0.00001 0.00031 0.00031 0.00014 D5 -0.00036 0.00002 0.00002 0.00025 0.00027 -0.00009 D6 3.14148 0.00000 0.00001 -0.00011 -0.00013 3.14136 D7 -0.00011 0.00001 0.00001 0.00011 0.00011 0.00000 D8 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14158 D9 -3.14153 0.00000 0.00000 0.00003 0.00002 -3.14151 D10 0.00016 0.00000 0.00000 -0.00005 -0.00006 0.00010 D11 -0.00011 0.00000 0.00001 0.00005 0.00006 -0.00005 D12 -3.14153 -0.00001 -0.00001 -0.00018 -0.00018 3.14147 D13 3.14139 0.00001 0.00001 0.00013 0.00014 3.14153 D14 -0.00003 -0.00001 0.00000 -0.00010 -0.00010 -0.00014 D15 0.00029 -0.00001 -0.00002 -0.00019 -0.00021 0.00008 D16 -3.14144 0.00000 -0.00001 0.00000 0.00000 -3.14144 Item Value Threshold Converged? Maximum Force 0.059581 0.000450 NO RMS Force 0.016808 0.000300 NO Maximum Displacement 0.107989 0.001800 NO RMS Displacement 0.030964 0.001200 NO Predicted change in Energy=-8.751435D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.684716 0.973185 -0.000105 2 6 0 -0.204253 1.054171 -0.000010 3 6 0 0.166039 2.294104 -0.000026 4 6 0 -1.027555 3.173820 -0.000137 5 8 0 -2.123967 2.302858 -0.000250 6 1 0 0.421118 0.193958 0.000133 7 1 0 1.160728 2.670422 0.000014 8 8 0 -2.410265 0.027965 0.000076 9 8 0 -1.115823 4.362107 -0.000075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482677 0.000000 3 C 2.273791 1.294044 0.000000 4 C 2.296662 2.273926 1.482757 0.000000 5 O 1.400347 2.290092 2.290023 1.400248 0.000000 6 H 2.245381 1.063511 2.115580 3.313342 3.305286 7 H 3.313181 2.115524 1.063495 2.245438 3.305197 8 O 1.191579 2.433021 3.431141 3.436319 2.292837 9 O 3.436340 3.431239 2.433065 1.191561 2.292785 6 7 8 9 6 H 0.000000 7 H 2.584550 0.000000 8 O 2.836245 4.442361 0.000000 9 O 4.442483 2.836279 4.523314 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 1.148320 -0.160409 -0.000035 2 6 0 0.647095 1.234978 0.000060 3 6 0 -0.646949 1.234988 0.000044 4 6 0 -1.148342 -0.160424 -0.000067 5 8 0 -0.000066 -0.961771 -0.000180 6 1 0 1.292394 2.080345 0.000203 7 1 0 -1.292156 2.080404 0.000084 8 8 0 2.261628 -0.585152 0.000146 9 8 0 -2.261686 -0.585021 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0663656 2.4216472 1.8035647 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 275.4376558265 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= 3.47D-03 NBF= 67 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 67 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\anhydride_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 -0.000002 0.000059 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -375.102011062 A.U. after 13 cycles NFock= 13 Conv=0.25D-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 -0.010466740 -0.001208439 0.000020719 2 6 0.000898341 -0.029855837 0.000002089 3 6 0.017139131 0.024497774 -0.000006599 4 6 -0.008022244 0.006682364 0.000004120 5 8 -0.001792518 0.000499155 -0.000001696 6 1 -0.001209439 -0.002652033 -0.000003570 7 1 0.000455320 0.002891568 0.000003359 8 8 0.005035762 0.011389679 -0.000012895 9 8 -0.002037613 -0.012244231 -0.000005525 ------------------------------------------------------------------- Cartesian Forces: Max 0.029855837 RMS 0.009301088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028962836 RMS 0.006578341 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 2 3 4 DE= -6.31D-03 DEPred=-8.75D-03 R= 7.21D-01 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 1.4270D+00 5.8805D-01 Trust test= 7.21D-01 RLast= 1.96D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01731 0.01823 0.01959 0.02072 0.02188 Eigenvalues --- 0.02214 0.14596 0.16000 0.22704 0.23313 Eigenvalues --- 0.25000 0.25281 0.34942 0.35306 0.36221 Eigenvalues --- 0.40989 0.42696 0.44036 0.47404 0.49833 Eigenvalues --- 0.97003 RFO step: Lambda=-2.07774726D-03 EMin= 1.73056268D-02 Quartic linear search produced a step of -0.20237. Iteration 1 RMS(Cart)= 0.01917162 RMS(Int)= 0.00016381 Iteration 2 RMS(Cart)= 0.00018283 RMS(Int)= 0.00005446 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80185 0.00773 -0.01417 0.03586 0.02172 2.82358 R2 2.64627 -0.00434 -0.00063 -0.00834 -0.00904 2.63723 R3 2.25176 -0.01210 -0.01179 0.00406 -0.00774 2.24402 R4 2.44539 0.02896 0.02052 0.02888 0.04949 2.49487 R5 2.00974 0.00143 0.00461 -0.00446 0.00016 2.00990 R6 2.80200 0.00768 -0.01417 0.03581 0.02166 2.82367 R7 2.00971 0.00145 0.00462 -0.00443 0.00019 2.00990 R8 2.64608 -0.00429 -0.00064 -0.00823 -0.00894 2.63714 R9 2.25172 -0.01206 -0.01176 0.00408 -0.00768 2.24404 A1 1.83521 0.00634 0.00288 0.01524 0.01808 1.85329 A2 2.28011 0.00014 0.00722 -0.01044 -0.00321 2.27691 A3 2.16787 -0.00648 -0.01010 -0.00480 -0.01487 2.15299 A4 1.91565 -0.00727 -0.00246 -0.01366 -0.01599 1.89966 A5 2.14476 0.00108 0.00583 -0.01204 -0.00627 2.13849 A6 2.22277 0.00618 -0.00336 0.02569 0.02226 2.24503 A7 1.91574 -0.00730 -0.00263 -0.01349 -0.01599 1.89975 A8 2.22269 0.00621 -0.00328 0.02564 0.02229 2.24498 A9 2.14476 0.00110 0.00591 -0.01215 -0.00630 2.13846 A10 1.83514 0.00636 0.00298 0.01514 0.01808 1.85323 A11 2.28009 0.00013 0.00716 -0.01039 -0.00321 2.27688 A12 2.16795 -0.00649 -0.01014 -0.00475 -0.01487 2.15308 A13 1.92304 0.00187 -0.00077 -0.00323 -0.00419 1.91885 D1 0.00005 0.00000 0.00005 -0.00007 -0.00002 0.00003 D2 3.14156 0.00000 0.00003 0.00008 0.00011 -3.14151 D3 -3.14137 -0.00001 -0.00004 -0.00017 -0.00021 -3.14159 D4 0.00014 -0.00001 -0.00006 -0.00002 -0.00008 0.00005 D5 -0.00009 0.00000 -0.00006 0.00011 0.00005 -0.00004 D6 3.14136 0.00001 0.00003 0.00019 0.00022 3.14158 D7 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 D8 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D9 -3.14151 0.00000 0.00000 -0.00014 -0.00015 3.14153 D10 0.00010 0.00000 0.00001 -0.00016 -0.00015 -0.00004 D11 -0.00005 0.00000 -0.00001 0.00005 0.00004 -0.00001 D12 3.14147 0.00000 0.00004 0.00003 0.00006 3.14154 D13 3.14153 0.00000 -0.00003 0.00007 0.00004 3.14156 D14 -0.00014 0.00000 0.00002 0.00004 0.00006 -0.00007 D15 0.00008 0.00000 0.00004 -0.00010 -0.00006 0.00003 D16 -3.14144 0.00000 0.00000 -0.00008 -0.00008 -3.14152 Item Value Threshold Converged? Maximum Force 0.028963 0.000450 NO RMS Force 0.006578 0.000300 NO Maximum Displacement 0.058613 0.001800 NO RMS Displacement 0.019102 0.001200 NO Predicted change in Energy=-1.472282D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.685344 0.979184 -0.000034 2 6 0 -0.192288 1.036931 0.000042 3 6 0 0.185498 2.301956 -0.000005 4 6 0 -1.031346 3.169125 -0.000135 5 8 0 -2.125866 2.303395 -0.000169 6 1 0 0.413826 0.162941 0.000077 7 1 0 1.171646 2.700387 0.000020 8 8 0 -2.420381 0.046531 -0.000017 9 8 0 -1.134438 4.352139 -0.000159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494172 0.000000 3 C 2.291239 1.320231 0.000000 4 C 2.285509 2.291346 1.494220 0.000000 5 O 1.395562 2.311418 2.311365 1.395515 0.000000 6 H 2.252280 1.063594 2.151166 3.335515 3.321382 7 H 3.335405 2.151139 1.063595 2.252307 3.321323 8 O 1.187486 2.438297 3.446382 3.417603 2.276000 9 O 3.417648 3.446483 2.438336 1.187497 2.276023 6 7 8 9 6 H 0.000000 7 H 2.648192 0.000000 8 O 2.836597 4.466051 0.000000 9 O 4.466150 2.836601 4.493541 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 1.142749 -0.161058 0.000035 2 6 0 0.660172 1.253039 0.000111 3 6 0 -0.660059 1.253035 0.000064 4 6 0 -1.142760 -0.161070 -0.000066 5 8 0 -0.000030 -0.962088 -0.000100 6 1 0 1.324173 2.083903 0.000146 7 1 0 -1.324019 2.083932 0.000089 8 8 0 2.246737 -0.598475 0.000052 9 8 0 -2.246804 -0.598376 -0.000090 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9091869 2.4436022 1.8051625 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 275.0651532332 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= 3.72D-03 NBF= 67 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 67 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\anhydride_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000002 -0.000004 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -375.103424223 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0027 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 -0.004212357 0.000361204 -0.000005030 2 6 0.002725269 0.006829313 -0.000003120 3 6 -0.001438870 -0.007183629 -0.000002547 4 6 -0.003685177 0.001995789 0.000007834 5 8 0.004354949 -0.001308115 0.000001726 6 1 -0.000044474 -0.001236198 0.000003485 7 1 0.000641270 0.001060784 0.000000139 8 8 0.001624698 0.002407445 0.000000994 9 8 0.000034692 -0.002926593 -0.000003481 ------------------------------------------------------------------- Cartesian Forces: Max 0.007183629 RMS 0.002609986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005298262 RMS 0.001432527 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 2 3 4 5 DE= -1.41D-03 DEPred=-1.47D-03 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 7.99D-02 DXNew= 1.4270D+00 2.3978D-01 Trust test= 9.60D-01 RLast= 7.99D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01724 0.01819 0.01963 0.02067 0.02190 Eigenvalues --- 0.02215 0.13294 0.16000 0.22732 0.23545 Eigenvalues --- 0.25000 0.25606 0.32053 0.35306 0.35858 Eigenvalues --- 0.40989 0.42303 0.42665 0.47398 0.62141 Eigenvalues --- 0.97541 RFO step: Lambda=-1.89790583D-04 EMin= 1.72439943D-02 Quartic linear search produced a step of -0.02333. Iteration 1 RMS(Cart)= 0.00409495 RMS(Int)= 0.00001683 Iteration 2 RMS(Cart)= 0.00001552 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82358 0.00120 -0.00051 0.00910 0.00860 2.83217 R2 2.63723 -0.00356 0.00021 -0.00859 -0.00838 2.62885 R3 2.24402 -0.00290 0.00018 -0.00472 -0.00454 2.23948 R4 2.49487 -0.00530 -0.00115 -0.00925 -0.01040 2.48447 R5 2.00990 0.00099 0.00000 0.00252 0.00252 2.01242 R6 2.82367 0.00118 -0.00051 0.00904 0.00854 2.83220 R7 2.00990 0.00099 0.00000 0.00253 0.00253 2.01243 R8 2.63714 -0.00354 0.00021 -0.00852 -0.00831 2.62883 R9 2.24404 -0.00292 0.00018 -0.00477 -0.00459 2.23945 A1 1.85329 -0.00027 -0.00042 0.00014 -0.00029 1.85300 A2 2.27691 0.00037 0.00007 -0.00003 0.00005 2.27695 A3 2.15299 -0.00011 0.00035 -0.00011 0.00024 2.15323 A4 1.89966 -0.00005 0.00037 -0.00127 -0.00090 1.89876 A5 2.13849 -0.00072 0.00015 -0.00763 -0.00748 2.13101 A6 2.24503 0.00077 -0.00052 0.00890 0.00839 2.25342 A7 1.89975 -0.00007 0.00037 -0.00139 -0.00102 1.89872 A8 2.24498 0.00078 -0.00052 0.00898 0.00846 2.25344 A9 2.13846 -0.00071 0.00015 -0.00759 -0.00744 2.13102 A10 1.85323 -0.00024 -0.00042 0.00021 -0.00021 1.85302 A11 2.27688 0.00037 0.00007 -0.00004 0.00003 2.27691 A12 2.15308 -0.00012 0.00035 -0.00017 0.00017 2.15326 A13 1.91885 0.00063 0.00010 0.00232 0.00242 1.92127 D1 0.00003 0.00000 0.00000 -0.00007 -0.00007 -0.00003 D2 -3.14151 0.00000 0.00000 -0.00009 -0.00010 3.14158 D3 -3.14159 0.00000 0.00000 0.00001 0.00002 -3.14157 D4 0.00005 0.00000 0.00000 -0.00002 -0.00001 0.00004 D5 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00001 D6 3.14158 0.00000 -0.00001 -0.00005 -0.00005 3.14153 D7 -0.00001 0.00000 0.00000 0.00008 0.00008 0.00007 D8 -3.14159 0.00000 0.00000 0.00004 0.00003 -3.14155 D9 3.14153 0.00000 0.00000 0.00011 0.00011 -3.14155 D10 -0.00004 0.00000 0.00000 0.00006 0.00007 0.00002 D11 -0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00007 D12 3.14154 0.00000 0.00000 0.00008 0.00008 -3.14157 D13 3.14156 0.00000 0.00000 -0.00002 -0.00002 3.14154 D14 -0.00007 0.00000 0.00000 0.00012 0.00012 0.00005 D15 0.00003 0.00000 0.00000 0.00002 0.00002 0.00005 D16 -3.14152 0.00000 0.00000 -0.00011 -0.00011 3.14155 Item Value Threshold Converged? Maximum Force 0.005298 0.000450 NO RMS Force 0.001433 0.000300 NO Maximum Displacement 0.010528 0.001800 NO RMS Displacement 0.004095 0.001200 NO Predicted change in Energy=-9.606808D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.686036 0.982146 -0.000069 2 6 0 -0.188380 1.038662 0.000037 3 6 0 0.187878 2.298399 -0.000024 4 6 0 -1.033500 3.166988 -0.000084 5 8 0 -2.123542 2.302687 -0.000148 6 1 0 0.411102 0.158496 0.000128 7 1 0 1.171869 2.705637 -0.000015 8 8 0 -2.420502 0.052102 -0.000036 9 8 0 -1.137583 4.347474 -0.000168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498722 0.000000 3 C 2.289995 1.314727 0.000000 4 C 2.280206 2.289978 1.498737 0.000000 5 O 1.391129 2.311408 2.311424 1.391117 0.000000 6 H 2.253084 1.064928 2.151514 3.337350 3.319936 7 H 3.337371 2.151530 1.064933 2.253109 3.319955 8 O 1.185083 2.440424 3.442310 3.409735 2.270092 9 O 3.409727 3.442271 2.440402 1.185066 2.270082 6 7 8 9 6 H 0.000000 7 H 2.658325 0.000000 8 O 2.833602 4.466137 0.000000 9 O 4.466091 2.833585 4.482868 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 1.140107 -0.162755 0.000002 2 6 0 0.657345 1.256086 0.000108 3 6 0 -0.657382 1.256087 0.000047 4 6 0 -1.140099 -0.162785 -0.000013 5 8 0 0.000007 -0.959882 -0.000078 6 1 0 1.329134 2.082386 0.000199 7 1 0 -1.329192 2.082376 0.000056 8 8 0 2.241445 -0.600335 0.000035 9 8 0 -2.241423 -0.600354 -0.000097 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8912840 2.4551337 1.8102148 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 275.4031277099 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\anhydride_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000003 -0.000016 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) = -375.103503831 A.U. after 10 cycles NFock= 10 Conv=0.77D-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 0.000614711 0.001365270 0.000011733 2 6 -0.000839854 -0.001146431 -0.000005038 3 6 -0.000089251 0.001418815 0.000007323 4 6 -0.000215971 -0.001504839 -0.000018766 5 8 0.001673657 -0.000503583 0.000003080 6 1 -0.000066683 0.000014360 -0.000001633 7 1 -0.000067500 0.000022030 0.000001540 8 8 -0.001046687 -0.001679952 -0.000004052 9 8 0.000037578 0.002014330 0.000005813 ------------------------------------------------------------------- Cartesian Forces: Max 0.002014330 RMS 0.000852783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002003245 RMS 0.000594019 Search for a local minimum. Step number 6 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -7.96D-05 DEPred=-9.61D-05 R= 8.29D-01 TightC=F SS= 1.41D+00 RLast= 2.66D-02 DXNew= 1.4270D+00 7.9938D-02 Trust test= 8.29D-01 RLast= 2.66D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01721 0.01817 0.01963 0.02065 0.02190 Eigenvalues --- 0.02215 0.12580 0.16000 0.22730 0.23610 Eigenvalues --- 0.25000 0.25457 0.34504 0.35306 0.35810 Eigenvalues --- 0.40989 0.42037 0.42647 0.47394 0.66109 Eigenvalues --- 1.06973 RFO step: Lambda=-1.63485616D-05 EMin= 1.72071681D-02 Quartic linear search produced a step of -0.14624. Iteration 1 RMS(Cart)= 0.00130875 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83217 -0.00049 -0.00126 0.00034 -0.00091 2.83126 R2 2.62885 -0.00024 0.00123 -0.00256 -0.00133 2.62752 R3 2.23948 0.00197 0.00066 0.00112 0.00178 2.24126 R4 2.48447 0.00145 0.00152 0.00095 0.00247 2.48695 R5 2.01242 -0.00005 -0.00037 0.00042 0.00005 2.01248 R6 2.83220 -0.00049 -0.00125 0.00032 -0.00092 2.83128 R7 2.01243 -0.00005 -0.00037 0.00041 0.00004 2.01247 R8 2.62883 -0.00024 0.00122 -0.00254 -0.00132 2.62751 R9 2.23945 0.00200 0.00067 0.00118 0.00185 2.24130 A1 1.85300 -0.00063 0.00004 -0.00210 -0.00205 1.85095 A2 2.27695 0.00007 -0.00001 0.00044 0.00043 2.27738 A3 2.15323 0.00056 -0.00004 0.00166 0.00162 2.15485 A4 1.89876 0.00004 0.00013 0.00011 0.00024 1.89900 A5 2.13101 -0.00007 0.00109 -0.00169 -0.00060 2.13041 A6 2.25342 0.00003 -0.00123 0.00158 0.00036 2.25377 A7 1.89872 0.00005 0.00015 0.00012 0.00027 1.89899 A8 2.25344 0.00002 -0.00124 0.00158 0.00034 2.25378 A9 2.13102 -0.00007 0.00109 -0.00170 -0.00061 2.13041 A10 1.85302 -0.00063 0.00003 -0.00210 -0.00207 1.85095 A11 2.27691 0.00008 -0.00001 0.00046 0.00046 2.27737 A12 2.15326 0.00056 -0.00003 0.00163 0.00161 2.15486 A13 1.92127 0.00117 -0.00035 0.00396 0.00361 1.92488 D1 -0.00003 0.00000 0.00001 0.00013 0.00014 0.00010 D2 3.14158 0.00000 0.00001 0.00005 0.00007 -3.14154 D3 -3.14157 0.00000 0.00000 -0.00004 -0.00004 3.14158 D4 0.00004 0.00000 0.00000 -0.00011 -0.00011 -0.00007 D5 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D6 3.14153 0.00000 0.00001 0.00015 0.00016 -3.14150 D7 0.00007 0.00000 -0.00001 -0.00019 -0.00020 -0.00014 D8 -3.14155 0.00000 -0.00001 -0.00012 -0.00013 3.14151 D9 -3.14155 0.00000 -0.00002 -0.00011 -0.00013 3.14151 D10 0.00002 0.00000 -0.00001 -0.00004 -0.00005 -0.00003 D11 -0.00007 0.00000 0.00001 0.00019 0.00020 0.00013 D12 -3.14157 0.00000 -0.00001 -0.00007 -0.00008 3.14153 D13 3.14154 0.00000 0.00000 0.00013 0.00013 -3.14151 D14 0.00005 0.00000 -0.00002 -0.00014 -0.00015 -0.00011 D15 0.00005 0.00000 0.00000 -0.00011 -0.00011 -0.00006 D16 3.14155 0.00000 0.00002 0.00013 0.00015 -3.14148 Item Value Threshold Converged? Maximum Force 0.002003 0.000450 NO RMS Force 0.000594 0.000300 NO Maximum Displacement 0.004741 0.001800 NO RMS Displacement 0.001308 0.001200 NO Predicted change in Energy=-1.058229D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.686131 0.981276 0.000002 2 6 0 -0.188973 1.038148 0.000001 3 6 0 0.187653 2.299142 0.000008 4 6 0 -1.033100 3.167769 -0.000185 5 8 0 -2.121033 2.301936 -0.000126 6 1 0 0.410217 0.157749 0.000044 7 1 0 1.171524 2.706730 0.000080 8 8 0 -2.421350 0.050627 -0.000016 9 8 0 -1.137501 4.349211 -0.000187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498238 0.000000 3 C 2.290816 1.316036 0.000000 4 C 2.281929 2.290815 1.498248 0.000000 5 O 1.390425 2.308683 2.308687 1.390419 0.000000 6 H 2.252304 1.064956 2.152928 3.338171 3.317343 7 H 3.338170 2.152931 1.064955 2.252315 3.317346 8 O 1.186025 2.441046 3.444229 3.412303 2.271251 9 O 3.412327 3.444247 2.441068 1.186046 2.271270 6 7 8 9 6 H 0.000000 7 H 2.660243 0.000000 8 O 2.833593 4.468067 0.000000 9 O 4.468085 2.833609 4.486211 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 1.140968 -0.162812 0.000073 2 6 0 0.658026 1.255457 0.000072 3 6 0 -0.658010 1.255466 0.000079 4 6 0 -1.140961 -0.162810 -0.000114 5 8 0 -0.000001 -0.957464 -0.000055 6 1 0 1.330132 2.081535 0.000115 7 1 0 -1.330110 2.081548 0.000151 8 8 0 2.243096 -0.600954 0.000055 9 8 0 -2.243115 -0.600944 -0.000116 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9002410 2.4514094 1.8088054 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 275.3476167072 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\anhydride_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000007 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) = -375.103512862 A.U. after 10 cycles NFock= 10 Conv=0.56D-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 0.000292325 0.000399374 -0.000025104 2 6 -0.000029466 0.000054166 0.000012243 3 6 -0.000061593 -0.000026006 -0.000015644 4 6 0.000026765 -0.000457907 0.000035901 5 8 -0.000225978 0.000069850 -0.000003549 6 1 0.000051022 0.000119469 0.000002747 7 1 -0.000022473 -0.000127954 -0.000002623 8 8 -0.000021153 -0.000010548 0.000007830 9 8 -0.000009450 -0.000020443 -0.000011800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457907 RMS 0.000143621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000366617 RMS 0.000113876 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -9.03D-06 DEPred=-1.06D-05 R= 8.53D-01 TightC=F SS= 1.41D+00 RLast= 6.81D-03 DXNew= 1.4270D+00 2.0441D-02 Trust test= 8.53D-01 RLast= 6.81D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.01721 0.01816 0.01964 0.02064 0.02190 Eigenvalues --- 0.02215 0.13645 0.16000 0.22730 0.24096 Eigenvalues --- 0.25000 0.28906 0.34677 0.35306 0.36240 Eigenvalues --- 0.39570 0.41033 0.42662 0.47392 0.70068 Eigenvalues --- 1.06820 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-7.70255683D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87284 0.12716 Iteration 1 RMS(Cart)= 0.00042004 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83126 -0.00009 0.00012 -0.00058 -0.00046 2.83080 R2 2.62752 -0.00014 0.00017 -0.00035 -0.00018 2.62734 R3 2.24126 0.00002 -0.00023 0.00041 0.00019 2.24145 R4 2.48695 -0.00037 -0.00031 -0.00004 -0.00035 2.48660 R5 2.01248 -0.00007 -0.00001 -0.00014 -0.00015 2.01232 R6 2.83128 -0.00010 0.00012 -0.00059 -0.00047 2.83081 R7 2.01247 -0.00007 -0.00001 -0.00015 -0.00015 2.01232 R8 2.62751 -0.00014 0.00017 -0.00035 -0.00018 2.62733 R9 2.24130 -0.00002 -0.00024 0.00034 0.00011 2.24141 A1 1.85095 0.00021 0.00026 0.00035 0.00061 1.85156 A2 2.27738 -0.00009 -0.00005 -0.00019 -0.00025 2.27713 A3 2.15485 -0.00012 -0.00021 -0.00016 -0.00036 2.15449 A4 1.89900 -0.00005 -0.00003 -0.00015 -0.00018 1.89882 A5 2.13041 0.00014 0.00008 0.00071 0.00079 2.13119 A6 2.25377 -0.00008 -0.00005 -0.00056 -0.00061 2.25317 A7 1.89899 -0.00005 -0.00003 -0.00014 -0.00017 1.89882 A8 2.25378 -0.00008 -0.00004 -0.00057 -0.00061 2.25317 A9 2.13041 0.00014 0.00008 0.00071 0.00078 2.13119 A10 1.85095 0.00021 0.00026 0.00035 0.00061 1.85156 A11 2.27737 -0.00009 -0.00006 -0.00018 -0.00024 2.27713 A12 2.15486 -0.00012 -0.00020 -0.00016 -0.00037 2.15450 A13 1.92488 -0.00031 -0.00046 -0.00041 -0.00087 1.92401 D1 0.00010 -0.00001 -0.00002 -0.00029 -0.00031 -0.00021 D2 -3.14154 0.00000 -0.00001 -0.00014 -0.00015 3.14149 D3 3.14158 0.00000 0.00000 0.00005 0.00006 -3.14155 D4 -0.00007 0.00001 0.00001 0.00020 0.00022 0.00015 D5 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00004 D6 -3.14150 -0.00001 -0.00002 -0.00026 -0.00028 3.14140 D7 -0.00014 0.00001 0.00003 0.00040 0.00042 0.00028 D8 3.14151 0.00001 0.00002 0.00024 0.00026 -3.14142 D9 3.14151 0.00001 0.00002 0.00023 0.00025 -3.14143 D10 -0.00003 0.00000 0.00001 0.00008 0.00009 0.00006 D11 0.00013 -0.00001 -0.00003 -0.00036 -0.00039 -0.00026 D12 3.14153 0.00000 0.00001 0.00016 0.00017 -3.14148 D13 -3.14151 -0.00001 -0.00002 -0.00022 -0.00024 3.14143 D14 -0.00011 0.00001 0.00002 0.00030 0.00032 0.00021 D15 -0.00006 0.00000 0.00001 0.00017 0.00019 0.00012 D16 -3.14148 -0.00001 -0.00002 -0.00030 -0.00032 3.14138 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.001287 0.001800 YES RMS Displacement 0.000420 0.001200 YES Predicted change in Energy=-6.554380D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4982 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.3904 -DE/DX = -0.0001 ! ! R3 R(1,8) 1.186 -DE/DX = 0.0 ! ! R4 R(2,3) 1.316 -DE/DX = -0.0004 ! ! R5 R(2,6) 1.065 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4982 -DE/DX = -0.0001 ! ! R7 R(3,7) 1.065 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.3904 -DE/DX = -0.0001 ! ! R9 R(4,9) 1.186 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.0516 -DE/DX = 0.0002 ! ! A2 A(2,1,8) 130.4844 -DE/DX = -0.0001 ! ! A3 A(5,1,8) 123.464 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 108.8049 -DE/DX = -0.0001 ! ! A5 A(1,2,6) 122.0633 -DE/DX = 0.0001 ! ! A6 A(3,2,6) 129.1318 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 108.8043 -DE/DX = -0.0001 ! ! A8 A(2,3,7) 129.1322 -DE/DX = -0.0001 ! ! A9 A(4,3,7) 122.0635 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 106.0517 -DE/DX = 0.0002 ! ! A11 A(3,4,9) 130.4838 -DE/DX = -0.0001 ! ! A12 A(5,4,9) 123.4646 -DE/DX = -0.0001 ! ! A13 A(1,5,4) 110.2875 -DE/DX = -0.0003 ! ! D1 D(5,1,2,3) 0.0058 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 180.0028 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -180.0008 -DE/DX = 0.0 ! ! D4 D(8,1,2,6) -0.0039 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) -0.0009 -DE/DX = 0.0 ! ! D6 D(8,1,5,4) 180.0051 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -0.008 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) -180.0049 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) -180.0047 -DE/DX = 0.0 ! ! D10 D(6,2,3,7) -0.0015 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0074 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) -180.0033 -DE/DX = 0.0 ! ! D13 D(7,3,4,5) 180.0046 -DE/DX = 0.0 ! ! D14 D(7,3,4,9) -0.0062 -DE/DX = 0.0 ! ! D15 D(3,4,5,1) -0.0036 -DE/DX = 0.0 ! ! D16 D(9,4,5,1) 180.0062 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.686131 0.981276 0.000002 2 6 0 -0.188973 1.038148 0.000001 3 6 0 0.187653 2.299142 0.000008 4 6 0 -1.033100 3.167769 -0.000185 5 8 0 -2.121033 2.301936 -0.000126 6 1 0 0.410217 0.157749 0.000044 7 1 0 1.171524 2.706730 0.000080 8 8 0 -2.421350 0.050627 -0.000016 9 8 0 -1.137501 4.349211 -0.000187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498238 0.000000 3 C 2.290816 1.316036 0.000000 4 C 2.281929 2.290815 1.498248 0.000000 5 O 1.390425 2.308683 2.308687 1.390419 0.000000 6 H 2.252304 1.064956 2.152928 3.338171 3.317343 7 H 3.338170 2.152931 1.064955 2.252315 3.317346 8 O 1.186025 2.441046 3.444229 3.412303 2.271251 9 O 3.412327 3.444247 2.441068 1.186046 2.271270 6 7 8 9 6 H 0.000000 7 H 2.660243 0.000000 8 O 2.833593 4.468067 0.000000 9 O 4.468085 2.833609 4.486211 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 1.140968 -0.162812 0.000073 2 6 0 0.658026 1.255457 0.000072 3 6 0 -0.658010 1.255466 0.000079 4 6 0 -1.140961 -0.162810 -0.000114 5 8 0 -0.000001 -0.957464 -0.000055 6 1 0 1.330132 2.081535 0.000115 7 1 0 -1.330110 2.081548 0.000151 8 8 0 2.243096 -0.600954 0.000055 9 8 0 -2.243115 -0.600944 -0.000116 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9002410 2.4514094 1.8088054 ********************************************************************** 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 -- -20.54910 -20.50777 -20.50734 -11.38171 -11.38081 Alpha occ. eigenvalues -- -11.25978 -11.25969 -1.53407 -1.47278 -1.42139 Alpha occ. eigenvalues -- -1.16613 -0.96180 -0.86321 -0.83323 -0.73610 Alpha occ. eigenvalues -- -0.70375 -0.68712 -0.67426 -0.64491 -0.60617 Alpha occ. eigenvalues -- -0.58457 -0.50047 -0.49928 -0.46722 -0.44750 Alpha virt. eigenvalues -- 0.02546 0.21104 0.24732 0.25840 0.29861 Alpha virt. eigenvalues -- 0.33578 0.37923 0.41143 0.53626 0.53646 Alpha virt. eigenvalues -- 0.64344 0.68238 0.86479 0.86615 0.96312 Alpha virt. eigenvalues -- 0.96850 0.97570 0.97627 1.05168 1.06311 Alpha virt. eigenvalues -- 1.08579 1.17245 1.24279 1.27268 1.30167 Alpha virt. eigenvalues -- 1.42466 1.55254 1.74132 1.76849 1.77954 Alpha virt. eigenvalues -- 1.87356 1.87507 1.89765 1.94646 1.96161 Alpha virt. eigenvalues -- 1.99194 2.10301 2.22960 2.49900 3.48991 Alpha virt. eigenvalues -- 3.75728 3.89718 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.358806 0.167363 -0.077457 -0.085420 0.194441 -0.018624 2 C 0.167363 5.847508 0.188459 -0.077459 -0.102549 0.379660 3 C -0.077457 0.188459 5.847491 0.167369 -0.102547 -0.021725 4 C -0.085420 -0.077459 0.167369 4.358815 0.194441 0.002215 5 O 0.194441 -0.102549 -0.102547 0.194441 8.606848 0.001074 6 H -0.018624 0.379660 -0.021725 0.002215 0.001074 0.347163 7 H 0.002215 -0.021726 0.379661 -0.018623 0.001074 0.000141 8 O 0.568223 -0.079226 0.004503 -0.001359 -0.043244 -0.001695 9 O -0.001359 0.004503 -0.079223 0.568210 -0.043241 -0.000002 7 8 9 1 C 0.002215 0.568223 -0.001359 2 C -0.021726 -0.079226 0.004503 3 C 0.379661 0.004503 -0.079223 4 C -0.018623 -0.001359 0.568210 5 O 0.001074 -0.043244 -0.043241 6 H 0.000141 -0.001695 -0.000002 7 H 0.347162 -0.000002 -0.001695 8 O -0.000002 8.096723 -0.000001 9 O -0.001695 -0.000001 8.096738 Mulliken charges: 1 1 C 0.891813 2 C -0.306533 3 C -0.306530 4 C 0.891812 5 O -0.706298 6 H 0.311793 7 H 0.311793 8 O -0.543922 9 O -0.543929 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.891813 2 C 0.005260 3 C 0.005263 4 C 0.891812 5 O -0.706298 8 O -0.543922 9 O -0.543929 Electronic spatial extent (au): = 613.6092 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 4.9400 Z= 0.0002 Tot= 4.9400 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.5235 YY= -37.3062 ZZ= -37.8508 XY= -0.0001 XZ= -0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.9633 YY= 4.2540 ZZ= 3.7093 XY= -0.0001 XZ= -0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0012 YYY= 6.0402 ZZZ= -0.0009 XYY= 0.0000 XXY= 14.5169 XXZ= 0.0007 XZZ= 0.0001 YZZ= -5.4221 YYZ= 0.0011 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -569.4167 YYYY= -196.0938 ZZZZ= -31.9619 XXXY= -0.0002 XXXZ= -0.0137 YYYX= -0.0004 YYYZ= -0.0035 ZZZX= -0.0087 ZZZY= -0.0061 XXYY= -108.6193 XXZZ= -80.2661 YYZZ= -44.4698 XXYZ= -0.0015 YYXZ= -0.0036 ZZXY= -0.0001 N-N= 2.753476167072D+02 E-N=-1.431726714852D+03 KE= 3.741247897289D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RHF|3-21G|C4H2O3|SG2613|30-Oct-201 5|0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||anhydri de_321G||0,1|C,-1.6861312074,0.9812764912,0.0000018476|C,-0.1889725636 ,1.0381484644,0.000001188|C,0.187652712,2.2991422343,0.0000079878|C,-1 .0330995439,3.1677688322,-0.0001846895|O,-2.1210328201,2.3019363283,-0 .0001263404|H,0.4102172325,0.1577490419,0.0000437382|H,1.1715237961,2. 7067297868,0.0000798058|O,-2.4213499911,0.0506274441,-0.0000161452|O,- 1.1375013546,4.3492106768,-0.0001867523||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-375.1035129|RMSD=5.583e-009|RMSF=1.436e-004|Dipole=1.8622476 ,-0.556251,0.0000885|Quadrupole=2.4188621,-5.1766727,2.7578106,-2.4906 503,0.0001514,0.0002094|PG=C01 [X(C4H2O3)]||@ There ain't no surer way to find out whether you like people or hate them than to travel with them. -- Mark Twain Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 30 13:41:25 2015.