Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3728. 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\fv611\Desktop\Physical\Thursday\maleicanhydride_DFT_optfre q.chk Default route: MaxDisk=10GB ------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------------------------- Maleic Anhydride - DFT/6-31G(d) - Optimisation + Frequency ---------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.43845 1.40809 0. C 0.94113 1.40809 0. C 1.35587 2.79546 0. C 0.2018 3.55156 -0.00009 O -0.9177 2.71877 -0.00022 H 1.60565 0.5494 0.00011 H 2.38245 3.14896 0. O -1.45777 0.40516 -0.00001 O -0.10051 4.94924 -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-06 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 -0.438449 1.408094 0.000000 2 6 0 0.941133 1.408094 0.000000 3 6 0 1.355867 2.795461 0.000000 4 6 0 0.201801 3.551560 -0.000089 5 8 0 -0.917701 2.718771 -0.000222 6 1 0 1.605651 0.549398 0.000105 7 1 0 2.382454 3.148959 -0.000004 8 8 0 -1.457774 0.405161 -0.000014 9 8 0 -0.100506 4.949241 -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: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.3204932750 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 9.71D-04 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=18959936. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.165080102 A.U. after 17 cycles NFock= 17 Conv=0.28D-08 -V/T= 2.0111 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.25260 -19.19095 -19.19089 -10.37091 -10.37089 Alpha occ. eigenvalues -- -10.28934 -10.28894 -1.15562 -0.98563 -0.96236 Alpha occ. eigenvalues -- -0.88039 -0.76505 -0.65057 -0.62588 -0.53528 Alpha occ. eigenvalues -- -0.50628 -0.50471 -0.44493 -0.43407 -0.42595 Alpha occ. eigenvalues -- -0.37456 -0.35117 -0.30679 -0.30132 -0.29146 Alpha virt. eigenvalues -- -0.18322 -0.01563 0.02009 0.06431 0.10379 Alpha virt. eigenvalues -- 0.10599 0.10794 0.19483 0.19529 0.25249 Alpha virt. eigenvalues -- 0.35755 0.39675 0.46539 0.47687 0.50189 Alpha virt. eigenvalues -- 0.51060 0.53933 0.54095 0.54643 0.56013 Alpha virt. eigenvalues -- 0.57887 0.64015 0.74445 0.77356 0.78869 Alpha virt. eigenvalues -- 0.80232 0.82585 0.91699 0.91789 0.96187 Alpha virt. eigenvalues -- 0.97105 0.99518 0.99967 1.00489 1.03109 Alpha virt. eigenvalues -- 1.09072 1.11300 1.26609 1.28712 1.30662 Alpha virt. eigenvalues -- 1.31877 1.36621 1.38020 1.43154 1.47071 Alpha virt. eigenvalues -- 1.62781 1.68619 1.70924 1.71943 1.77162 Alpha virt. eigenvalues -- 1.79117 1.80355 1.80397 1.81319 1.84270 Alpha virt. eigenvalues -- 1.90912 1.91185 1.93114 1.98882 1.99516 Alpha virt. eigenvalues -- 2.10963 2.18792 2.23241 2.23990 2.34841 Alpha virt. eigenvalues -- 2.38630 2.45236 2.47592 2.48705 2.50681 Alpha virt. eigenvalues -- 2.61732 2.64399 2.74627 2.85972 2.91591 Alpha virt. eigenvalues -- 3.03651 3.15766 3.80231 3.94891 3.94895 Alpha virt. eigenvalues -- 4.14378 4.20947 4.36615 4.61564 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.543443 0.312748 -0.011895 -0.046852 0.231233 -0.029868 2 C 0.312748 5.191649 0.439131 -0.011901 -0.085115 0.362874 3 C -0.011895 0.439131 5.191386 0.312715 -0.085125 -0.030637 4 C -0.046852 -0.011901 0.312715 4.543418 0.231417 0.004142 5 O 0.231233 -0.085115 -0.085125 0.231417 8.206206 0.002665 6 H -0.029868 0.362874 -0.030637 0.004142 0.002665 0.477627 7 H 0.004137 -0.030629 0.362936 -0.029858 0.002658 -0.001301 8 O 0.428535 -0.054709 0.002328 0.000664 -0.052945 -0.000785 9 O 0.000670 0.002328 -0.054722 0.428495 -0.052992 -0.000012 7 8 9 1 C 0.004137 0.428535 0.000670 2 C -0.030629 -0.054709 0.002328 3 C 0.362936 0.002328 -0.054722 4 C -0.029858 0.000664 0.428495 5 O 0.002658 -0.052945 -0.052992 6 H -0.001301 -0.000785 -0.000012 7 H 0.477495 -0.000012 -0.000788 8 O -0.000012 8.134817 -0.000010 9 O -0.000788 -0.000010 8.134918 Mulliken charges: 1 1 C 0.567850 2 C -0.126376 3 C -0.126118 4 C 0.567760 5 O -0.398002 6 H 0.215294 7 H 0.215362 8 O -0.457883 9 O -0.457888 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.567850 2 C 0.088919 3 C 0.089245 4 C 0.567760 5 O -0.398002 8 O -0.457883 9 O -0.457888 Electronic spatial extent (au): = 657.3284 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0007 Y= 5.3037 Z= 0.0004 Tot= 5.3037 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.5627 YY= -34.9089 ZZ= -37.4480 XY= -0.0051 XZ= -0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.9228 YY= 5.7310 ZZ= 3.1919 XY= -0.0051 XZ= -0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0056 YYY= 8.5320 ZZZ= -0.0009 XYY= -0.0046 XXY= 14.3940 XXZ= -0.0002 XZZ= 0.0003 YZZ= -4.0725 YYZ= 0.0008 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -613.3313 YYYY= -199.8734 ZZZZ= -32.2990 XXXY= -0.0201 XXXZ= -0.0103 YYYX= -0.0202 YYYZ= -0.0044 ZZZX= -0.0071 ZZZY= -0.0065 XXYY= -118.2655 XXZZ= -90.3139 YYZZ= -45.2156 XXYZ= -0.0013 YYXZ= -0.0019 ZZXY= 0.0005 N-N= 2.643204932750D+02 E-N=-1.415214604147D+03 KE= 3.749858752383D+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 -0.190942729 -0.090841606 -0.000027879 2 6 0.072730813 0.057411240 0.000014272 3 6 0.028907546 -0.087941488 0.000000332 4 6 -0.109694534 0.180832295 -0.000024708 5 8 0.024240370 -0.007327166 0.000020621 6 1 -0.004714630 0.001079239 -0.000001868 7 1 -0.004522557 0.001691675 0.000002391 8 8 0.133722748 0.112201407 0.000006618 9 8 0.050272974 -0.167105596 0.000010220 ------------------------------------------------------------------- Cartesian Forces: Max 0.190942729 RMS 0.078930415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.174012273 RMS 0.043510665 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=-1.32911682D-01 EMin= 1.75619889D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.604 Iteration 1 RMS(Cart)= 0.04808676 RMS(Int)= 0.00089609 Iteration 2 RMS(Cart)= 0.00139870 RMS(Int)= 0.00000533 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000497 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60703 0.04835 0.00000 0.04679 0.04678 2.65382 R2 2.63721 -0.01664 0.00000 -0.01698 -0.01697 2.62023 R3 2.70231 -0.17401 0.00000 -0.19358 -0.19358 2.50873 R4 2.73638 -0.06828 0.00000 -0.07939 -0.07940 2.65699 R5 2.05185 -0.00374 0.00000 -0.00465 -0.00465 2.04720 R6 2.60724 0.04829 0.00000 0.04673 0.04673 2.65397 R7 2.05176 -0.00373 0.00000 -0.00463 -0.00463 2.04713 R8 2.63671 -0.01659 0.00000 -0.01693 -0.01692 2.61978 R9 2.70231 -0.17396 0.00000 -0.19351 -0.19351 2.50879 A1 1.92135 0.00236 0.00000 0.00359 0.00359 1.92494 A2 2.36430 -0.01984 0.00000 -0.03122 -0.03122 2.33308 A3 1.99754 0.01748 0.00000 0.02763 0.02762 2.02516 A4 1.86128 0.00072 0.00000 0.00160 0.00159 1.86286 A5 2.22940 -0.00351 0.00000 -0.00729 -0.00728 2.22212 A6 2.19251 0.00279 0.00000 0.00569 0.00569 2.19820 A7 1.86031 0.00094 0.00000 0.00196 0.00195 1.86226 A8 2.19290 0.00268 0.00000 0.00552 0.00552 2.19842 A9 2.22997 -0.00362 0.00000 -0.00748 -0.00747 2.22250 A10 1.92202 0.00222 0.00000 0.00336 0.00336 1.92538 A11 2.36380 -0.01977 0.00000 -0.03110 -0.03111 2.33270 A12 1.99737 0.01755 0.00000 0.02775 0.02774 2.02511 A13 1.85983 -0.00625 0.00000 -0.01051 -0.01049 1.84934 D1 0.00017 0.00000 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 0.00003 0.00003 -0.00018 D6 3.14153 0.00000 0.00000 0.00001 0.00001 3.14154 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 0.00001 0.00001 -0.00005 D12 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D13 3.14146 0.00000 0.00000 0.00002 0.00002 3.14148 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 0.174012 0.000450 NO RMS Force 0.043511 0.000300 NO Maximum Displacement 0.178414 0.001800 NO RMS Displacement 0.048163 0.001200 NO Predicted change in Energy=-6.200658D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.462409 1.427347 -0.000011 2 6 0 0.941928 1.429719 0.000001 3 6 0 1.344493 2.776872 -0.000004 4 6 0 0.171167 3.548694 -0.000096 5 8 0 -0.945445 2.727056 -0.000214 6 1 0 1.600138 0.569271 0.000110 7 1 0 2.366765 3.135326 -0.000003 8 8 0 -1.377572 0.465629 -0.000015 9 8 0 -0.066586 4.854828 -0.000148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404339 0.000000 3 C 2.255241 1.406016 0.000000 4 C 2.213940 2.254801 1.404423 0.000000 5 O 1.386566 2.290253 2.290480 1.386330 0.000000 6 H 2.233919 1.083333 2.222353 3.304378 3.337069 7 H 3.304756 2.222444 1.083295 2.234172 3.337277 8 O 1.327564 2.511882 3.570922 3.450200 2.302343 9 O 3.450261 3.570501 2.511781 1.327597 2.302131 6 7 8 9 6 H 0.000000 7 H 2.678125 0.000000 8 O 2.979514 4.598624 0.000000 9 O 4.598257 2.979578 4.580803 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 1.107065 -0.085519 0.000060 2 6 0 0.702810 1.259376 0.000073 3 6 0 -0.703206 1.259482 0.000067 4 6 0 -1.106875 -0.085677 -0.000024 5 8 0 0.000007 -0.920378 -0.000143 6 1 0 1.338844 2.136343 0.000181 7 1 0 -1.339280 2.136374 0.000068 8 8 0 2.290502 -0.687103 0.000056 9 8 0 -2.290301 -0.687355 -0.000076 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6568750 2.3760023 1.7510202 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.1582046389 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 9.97D-04 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\maleicanhydride_DFT_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000024 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=18959936. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.237185521 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0102 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 -0.153065746 -0.087722471 -0.000022902 2 6 0.057006137 0.046195977 0.000013075 3 6 0.022063976 -0.069933325 -0.000000203 4 6 -0.079749418 0.157426920 -0.000019173 5 8 0.021648924 -0.006549502 0.000015938 6 1 -0.004548458 -0.001201395 -0.000002116 7 1 -0.003132545 0.003507968 0.000002016 8 8 0.101855919 0.086123539 0.000005886 9 8 0.037921213 -0.127847712 0.000007479 ------------------------------------------------------------------- Cartesian Forces: Max 0.157426920 RMS 0.063584178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.132604829 RMS 0.033226239 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= -7.21D-02 DEPred=-6.20D-02 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.16D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01755 0.01839 0.01975 0.02089 0.02215 Eigenvalues --- 0.02243 0.15128 0.16000 0.17504 0.22840 Eigenvalues --- 0.25000 0.25210 0.30581 0.35306 0.35335 Eigenvalues --- 0.37099 0.40989 0.42380 0.46327 0.47425 Eigenvalues --- 0.48917 RFO step: Lambda=-9.78099257D-03 EMin= 1.75498193D-02 Quartic linear search produced a step of 1.31887. Iteration 1 RMS(Cart)= 0.04725733 RMS(Int)= 0.02444739 Iteration 2 RMS(Cart)= 0.02437914 RMS(Int)= 0.00030348 Iteration 3 RMS(Cart)= 0.00013723 RMS(Int)= 0.00028706 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00028706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65382 0.03919 0.06170 0.02655 0.08809 2.74191 R2 2.62023 -0.00348 -0.02239 0.04124 0.01926 2.63949 R3 2.50873 -0.13260 -0.25530 -0.04473 -0.30004 2.20870 R4 2.65699 -0.04610 -0.10471 0.01735 -0.08785 2.56913 R5 2.04720 -0.00181 -0.00613 0.00607 -0.00005 2.04715 R6 2.65397 0.03915 0.06163 0.02657 0.08805 2.74203 R7 2.04713 -0.00180 -0.00610 0.00610 -0.00001 2.04712 R8 2.61978 -0.00342 -0.02232 0.04134 0.01943 2.63921 R9 2.50879 -0.13257 -0.25522 -0.04477 -0.29999 2.20880 A1 1.92494 -0.00602 0.00474 -0.07024 -0.06533 1.85961 A2 2.33308 -0.01507 -0.04117 0.00709 -0.03417 2.29892 A3 2.02516 0.02110 0.03643 0.06315 0.09950 2.12466 A4 1.86286 0.00445 0.00209 0.03110 0.03251 1.89538 A5 2.22212 -0.00667 -0.00960 -0.03795 -0.04722 2.17490 A6 2.19820 0.00222 0.00751 0.00685 0.01470 2.21291 A7 1.86226 0.00458 0.00257 0.03071 0.03260 1.89486 A8 2.19842 0.00216 0.00728 0.00706 0.01468 2.21311 A9 2.22250 -0.00674 -0.00985 -0.03777 -0.04728 2.17522 A10 1.92538 -0.00611 0.00443 -0.07005 -0.06544 1.85994 A11 2.33270 -0.01502 -0.04102 0.00706 -0.03405 2.29864 A12 2.02511 0.02114 0.03659 0.06299 0.09949 2.12460 A13 1.84934 0.00311 -0.01383 0.07848 0.06566 1.91499 D1 0.00015 -0.00001 -0.00003 0.00017 0.00014 0.00028 D2 -3.14156 0.00000 -0.00002 0.00012 0.00010 -3.14146 D3 3.14159 0.00000 0.00002 -0.00003 -0.00001 3.14158 D4 -0.00012 0.00001 0.00003 -0.00008 -0.00005 -0.00017 D5 -0.00018 0.00001 0.00004 -0.00022 -0.00018 -0.00036 D6 3.14154 0.00000 0.00001 -0.00005 -0.00004 3.14150 D7 -0.00006 0.00000 0.00001 -0.00006 -0.00005 -0.00011 D8 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D9 -3.14154 0.00000 0.00000 -0.00001 0.00000 -3.14154 D10 0.00012 0.00000 -0.00001 0.00003 0.00003 0.00014 D11 -0.00005 0.00000 0.00001 -0.00007 -0.00006 -0.00011 D12 -3.14158 0.00000 -0.00002 0.00006 0.00004 -3.14154 D13 3.14148 0.00000 0.00002 -0.00011 -0.00008 3.14139 D14 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D15 0.00014 0.00000 -0.00003 0.00018 0.00015 0.00029 D16 -3.14150 0.00000 -0.00001 0.00007 0.00006 -3.14144 Item Value Threshold Converged? Maximum Force 0.132605 0.000450 NO RMS Force 0.033226 0.000300 NO Maximum Displacement 0.213660 0.001800 NO RMS Displacement 0.060844 0.001200 NO Predicted change in Energy=-7.634290D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.517010 1.406971 0.000031 2 6 0 0.933095 1.456599 -0.000013 3 6 0 1.322339 2.759211 0.000012 4 6 0 0.136714 3.595718 -0.000075 5 8 0 -0.960389 2.731489 -0.000298 6 1 0 1.578574 0.586596 0.000079 7 1 0 2.339232 3.132641 0.000002 8 8 0 -1.264508 0.508461 0.000015 9 8 0 0.004434 4.757056 -0.000133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450954 0.000000 3 C 2.282928 1.359526 0.000000 4 C 2.284286 2.282554 1.451017 0.000000 5 O 1.396758 2.282680 2.282897 1.396612 0.000000 6 H 2.250442 1.083304 2.187673 3.336731 3.323687 7 H 3.337072 2.187770 1.083291 2.250672 3.323916 8 O 1.168792 2.393413 3.428944 3.390365 2.243734 9 O 3.390424 3.428619 2.393378 1.168848 2.243614 6 7 8 9 6 H 0.000000 7 H 2.657243 0.000000 8 O 2.844155 4.457944 0.000000 9 O 4.457651 2.844293 4.434048 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 1.142219 -0.144207 0.000102 2 6 0 0.679607 1.231023 0.000058 3 6 0 -0.679918 1.231138 0.000082 4 6 0 -1.142068 -0.144314 -0.000005 5 8 0 0.000024 -0.948150 -0.000228 6 1 0 1.328456 2.098515 0.000150 7 1 0 -1.328787 2.098599 0.000072 8 8 0 2.217092 -0.603252 0.000085 9 8 0 -2.216955 -0.603467 -0.000063 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0585062 2.4871995 1.8391425 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 277.3558719942 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.15D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\maleicanhydride_DFT_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000002 0.000007 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=18959936. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.283327062 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0079 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 0.012312375 0.047216305 -0.000044016 2 6 0.035443002 0.020709101 0.000023315 3 6 0.018074445 -0.036793112 0.000000267 4 6 -0.015533777 -0.046044989 -0.000020168 5 8 -0.009000102 0.002645039 0.000025207 6 1 -0.002529032 -0.001184461 -0.000002177 7 1 -0.001469113 0.002379398 0.000002181 8 8 -0.034686194 -0.048123884 0.000012515 9 8 -0.002611603 0.059196603 0.000002876 ------------------------------------------------------------------- Cartesian Forces: Max 0.059196603 RMS 0.023759306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059178782 RMS 0.015490462 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= -4.61D-02 DEPred=-7.63D-02 R= 6.04D-01 TightC=F SS= 1.41D+00 RLast= 4.96D-01 DXNew= 8.4853D-01 1.4879D+00 Trust test= 6.04D-01 RLast= 4.96D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01739 0.01828 0.01962 0.02076 0.02197 Eigenvalues --- 0.02225 0.15931 0.16000 0.22765 0.24203 Eigenvalues --- 0.25000 0.25564 0.35298 0.35307 0.36112 Eigenvalues --- 0.40989 0.42698 0.43287 0.46138 0.47402 Eigenvalues --- 0.71462 RFO step: Lambda=-9.63216006D-03 EMin= 1.73909063D-02 Quartic linear search produced a step of -0.15038. Iteration 1 RMS(Cart)= 0.02375618 RMS(Int)= 0.00045511 Iteration 2 RMS(Cart)= 0.00056444 RMS(Int)= 0.00001692 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00001692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74191 0.02643 -0.01325 0.07070 0.05747 2.79937 R2 2.63949 0.00377 -0.00290 0.00840 0.00548 2.64497 R3 2.20870 0.05918 0.04512 0.01704 0.06215 2.27085 R4 2.56913 -0.02216 0.01321 -0.08360 -0.07036 2.49877 R5 2.04715 -0.00056 0.00001 -0.00224 -0.00224 2.04491 R6 2.74203 0.02642 -0.01324 0.07068 0.05745 2.79948 R7 2.04712 -0.00056 0.00000 -0.00224 -0.00224 2.04489 R8 2.63921 0.00380 -0.00292 0.00848 0.00553 2.64475 R9 2.20880 0.05911 0.04511 0.01692 0.06203 2.27084 A1 1.85961 0.00360 0.00982 -0.00516 0.00465 1.86426 A2 2.29892 -0.00634 0.00514 -0.03795 -0.03281 2.26611 A3 2.12466 0.00274 -0.01496 0.04311 0.02815 2.15282 A4 1.89538 0.00002 -0.00489 0.00805 0.00320 1.89857 A5 2.17490 -0.00281 0.00710 -0.03108 -0.02400 2.15090 A6 2.21291 0.00279 -0.00221 0.02304 0.02080 2.23371 A7 1.89486 0.00014 -0.00490 0.00860 0.00374 1.89860 A8 2.21311 0.00273 -0.00221 0.02278 0.02056 2.23366 A9 2.17522 -0.00288 0.00711 -0.03138 -0.02430 2.15092 A10 1.85994 0.00353 0.00984 -0.00551 0.00432 1.86426 A11 2.29864 -0.00630 0.00512 -0.03773 -0.03261 2.26604 A12 2.12460 0.00277 -0.01496 0.04324 0.02828 2.15289 A13 1.91499 -0.00730 -0.00987 -0.00598 -0.01591 1.89908 D1 0.00028 -0.00001 -0.00002 -0.00016 -0.00018 0.00011 D2 -3.14146 -0.00001 -0.00001 -0.00011 -0.00013 -3.14159 D3 3.14158 0.00001 0.00000 0.00021 0.00020 -3.14141 D4 -0.00017 0.00001 0.00001 0.00025 0.00025 0.00008 D5 -0.00036 0.00001 0.00003 0.00018 0.00021 -0.00014 D6 3.14150 0.00000 0.00001 -0.00012 -0.00012 3.14138 D7 -0.00011 0.00000 0.00001 0.00007 0.00008 -0.00003 D8 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D9 -3.14154 0.00000 0.00000 0.00003 0.00003 -3.14151 D10 0.00014 0.00000 0.00000 -0.00002 -0.00003 0.00011 D11 -0.00011 0.00000 0.00001 0.00004 0.00005 -0.00006 D12 -3.14154 -0.00001 -0.00001 -0.00014 -0.00014 3.14150 D13 3.14139 0.00001 0.00001 0.00010 0.00011 3.14150 D14 -0.00004 0.00000 0.00000 -0.00008 -0.00008 -0.00012 D15 0.00029 -0.00001 -0.00002 -0.00014 -0.00016 0.00013 D16 -3.14144 0.00000 -0.00001 0.00001 0.00000 -3.14144 Item Value Threshold Converged? Maximum Force 0.059179 0.000450 NO RMS Force 0.015490 0.000300 NO Maximum Displacement 0.084239 0.001800 NO RMS Displacement 0.023858 0.001200 NO Predicted change in Energy=-6.809541D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528944 1.414855 -0.000081 2 6 0 0.951375 1.470479 -0.000014 3 6 0 1.329767 2.737473 -0.000019 4 6 0 0.122371 3.595843 -0.000127 5 8 0 -0.983848 2.738526 -0.000267 6 1 0 1.578064 0.588296 0.000123 7 1 0 2.337606 3.131449 0.000015 8 8 0 -1.263582 0.463883 0.000073 9 8 0 0.029671 4.793937 -0.000081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481364 0.000000 3 C 2.281255 1.322292 0.000000 4 C 2.276163 2.281320 1.481419 0.000000 5 O 1.399658 2.313662 2.313614 1.399540 0.000000 6 H 2.263334 1.082120 2.163473 3.341314 3.344679 7 H 3.341228 2.163437 1.082108 2.263389 3.344614 8 O 1.201683 2.432955 3.448865 3.424914 2.291779 9 O 3.424944 3.448900 2.432959 1.201675 2.291709 6 7 8 9 6 H 0.000000 7 H 2.654153 0.000000 8 O 2.844368 4.481569 0.000000 9 O 4.481621 2.844368 4.519056 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 1.138088 -0.158309 -0.000011 2 6 0 0.661182 1.244188 0.000057 3 6 0 -0.661110 1.244193 0.000051 4 6 0 -1.138075 -0.158343 -0.000057 5 8 0 -0.000055 -0.972971 -0.000197 6 1 0 1.327139 2.097116 0.000193 7 1 0 -1.327014 2.097146 0.000085 8 8 0 2.259516 -0.590096 0.000143 9 8 0 -2.259540 -0.590013 -0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9494182 2.4244724 1.7974045 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3261145525 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.15D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\maleicanhydride_DFT_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 -0.000001 0.000037 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=18959936. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.288878757 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0087 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 -0.005905678 -0.001567454 0.000004907 2 6 0.002415838 -0.015531609 0.000004852 3 6 0.010528879 0.011669408 -0.000004142 4 6 -0.004024600 0.004524723 -0.000001932 5 8 -0.002139144 0.000605365 0.000004642 6 1 -0.001813737 -0.001636547 -0.000002436 7 1 -0.000611494 0.002369732 0.000002631 8 8 0.003040099 0.007344602 -0.000005978 9 8 -0.001490163 -0.007778221 -0.000002544 ------------------------------------------------------------------- Cartesian Forces: Max 0.015531609 RMS 0.005131279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015341106 RMS 0.003839379 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= -5.55D-03 DEPred=-6.81D-03 R= 8.15D-01 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 1.4270D+00 4.7819D-01 Trust test= 8.15D-01 RLast= 1.59D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01730 0.01823 0.01964 0.02073 0.02188 Eigenvalues --- 0.02213 0.14062 0.16000 0.22737 0.23418 Eigenvalues --- 0.25000 0.25733 0.35072 0.35306 0.35439 Eigenvalues --- 0.40989 0.41513 0.42597 0.47276 0.47413 Eigenvalues --- 0.94787 RFO step: Lambda=-1.06352186D-03 EMin= 1.73000960D-02 Quartic linear search produced a step of -0.11325. Iteration 1 RMS(Cart)= 0.01483960 RMS(Int)= 0.00011190 Iteration 2 RMS(Cart)= 0.00012256 RMS(Int)= 0.00002037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79937 0.00490 -0.00651 0.02062 0.01412 2.81349 R2 2.64497 -0.00243 -0.00062 -0.00403 -0.00468 2.64029 R3 2.27085 -0.00767 -0.00704 0.00166 -0.00538 2.26547 R4 2.49877 0.01534 0.00797 0.02413 0.03213 2.53090 R5 2.04491 0.00028 0.00025 0.00039 0.00064 2.04555 R6 2.79948 0.00488 -0.00651 0.02058 0.01408 2.81356 R7 2.04489 0.00029 0.00025 0.00041 0.00067 2.04555 R8 2.64475 -0.00239 -0.00063 -0.00393 -0.00459 2.64016 R9 2.27084 -0.00764 -0.00703 0.00169 -0.00533 2.26551 A1 1.86426 0.00404 -0.00053 0.01443 0.01389 1.87815 A2 2.26611 0.00035 0.00372 -0.00417 -0.00045 2.26566 A3 2.15282 -0.00438 -0.00319 -0.01026 -0.01344 2.13937 A4 1.89857 -0.00415 -0.00036 -0.01056 -0.01087 1.88770 A5 2.15090 -0.00040 0.00272 -0.01215 -0.00945 2.14145 A6 2.23371 0.00456 -0.00236 0.02270 0.02032 2.25403 A7 1.89860 -0.00416 -0.00042 -0.01050 -0.01087 1.88773 A8 2.23366 0.00457 -0.00233 0.02270 0.02034 2.25401 A9 2.15092 -0.00040 0.00275 -0.01220 -0.00947 2.14145 A10 1.86426 0.00404 -0.00049 0.01438 0.01388 1.87814 A11 2.26604 0.00035 0.00369 -0.00413 -0.00043 2.26560 A12 2.15289 -0.00439 -0.00320 -0.01025 -0.01345 2.13944 A13 1.89908 0.00024 0.00180 -0.00775 -0.00602 1.89306 D1 0.00011 0.00000 0.00002 -0.00008 -0.00006 0.00004 D2 -3.14159 0.00000 0.00001 0.00002 0.00004 -3.14155 D3 -3.14141 0.00000 -0.00002 -0.00012 -0.00014 -3.14155 D4 0.00008 0.00000 -0.00003 -0.00001 -0.00004 0.00004 D5 -0.00014 0.00000 -0.00002 0.00012 0.00010 -0.00004 D6 3.14138 0.00000 0.00001 0.00015 0.00017 3.14155 D7 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00003 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -3.14151 0.00000 0.00000 -0.00010 -0.00010 3.14157 D10 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00001 D11 -0.00006 0.00000 -0.00001 0.00007 0.00006 0.00000 D12 3.14150 0.00000 0.00002 0.00002 0.00003 3.14154 D13 3.14150 0.00000 -0.00001 0.00008 0.00007 3.14156 D14 -0.00012 0.00000 0.00001 0.00003 0.00004 -0.00008 D15 0.00013 0.00000 0.00002 -0.00012 -0.00010 0.00003 D16 -3.14144 0.00000 0.00000 -0.00007 -0.00008 -3.14151 Item Value Threshold Converged? Maximum Force 0.015341 0.000450 NO RMS Force 0.003839 0.000300 NO Maximum Displacement 0.047553 0.001800 NO RMS Displacement 0.014797 0.001200 NO Predicted change in Energy=-6.242055D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.527536 1.419075 -0.000046 2 6 0 0.960769 1.458797 0.000024 3 6 0 1.344030 2.742084 -0.000008 4 6 0 0.121255 3.591531 -0.000136 5 8 0 -0.985615 2.739030 -0.000178 6 1 0 1.569589 0.563778 0.000091 7 1 0 2.343973 3.156612 0.000021 8 8 0 -1.270287 0.478051 -0.000001 9 8 0 0.016303 4.785783 -0.000148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488835 0.000000 3 C 2.291967 1.339297 0.000000 4 C 2.267267 2.292016 1.488871 0.000000 5 O 1.397182 2.329679 2.329646 1.397111 0.000000 6 H 2.264833 1.082461 2.189954 3.356332 3.355710 7 H 3.356278 2.189939 1.082461 2.264869 3.355672 8 O 1.198835 2.437104 3.458396 3.410301 2.278830 9 O 3.410349 3.458446 2.437121 1.198854 2.278823 6 7 8 9 6 H 0.000000 7 H 2.706005 0.000000 8 O 2.841170 4.498619 0.000000 9 O 4.498669 2.841170 4.495761 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 1.133641 -0.157471 0.000024 2 6 0 0.669679 1.257227 0.000094 3 6 0 -0.669617 1.257228 0.000062 4 6 0 -1.133626 -0.157492 -0.000066 5 8 0 -0.000029 -0.974118 -0.000108 6 1 0 1.353046 2.096710 0.000161 7 1 0 -1.352959 2.096731 0.000091 8 8 0 2.247861 -0.599873 0.000069 9 8 0 -2.247900 -0.599808 -0.000078 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8383595 2.4421677 1.7995121 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.1117032653 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.18D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\maleicanhydride_DFT_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000001 -0.000002 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=18959936. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.289487838 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0089 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 -0.002846005 -0.000097323 -0.000001903 2 6 0.002452818 0.004253651 0.000000343 3 6 -0.000281622 -0.004893536 -0.000003742 4 6 -0.002295730 0.001660482 0.000006507 5 8 0.002893254 -0.000877859 0.000000768 6 1 -0.000932430 -0.000386054 0.000001020 7 1 -0.000567848 0.000835880 0.000000601 8 8 0.001283783 0.001418142 -0.000000468 9 8 0.000293781 -0.001913384 -0.000003127 ------------------------------------------------------------------- Cartesian Forces: Max 0.004893536 RMS 0.001751829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003491226 RMS 0.000937349 Search for a local minimum. Step number 5 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -6.09D-04 DEPred=-6.24D-04 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 5.96D-02 DXNew= 1.4270D+00 1.7894D-01 Trust test= 9.76D-01 RLast= 5.96D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01723 0.01819 0.01967 0.02069 0.02190 Eigenvalues --- 0.02214 0.11819 0.16000 0.22756 0.23496 Eigenvalues --- 0.25000 0.26930 0.34304 0.35306 0.35319 Eigenvalues --- 0.40959 0.40995 0.42565 0.47409 0.56125 Eigenvalues --- 0.94091 RFO step: Lambda=-1.03313324D-04 EMin= 1.72304724D-02 Quartic linear search produced a step of -0.01476. Iteration 1 RMS(Cart)= 0.00373869 RMS(Int)= 0.00002216 Iteration 2 RMS(Cart)= 0.00002059 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81349 0.00054 -0.00021 0.00616 0.00595 2.81944 R2 2.64029 -0.00208 0.00007 -0.00436 -0.00429 2.63600 R3 2.26547 -0.00191 0.00008 -0.00311 -0.00303 2.26244 R4 2.53090 -0.00349 -0.00047 -0.00725 -0.00773 2.52318 R5 2.04555 -0.00021 -0.00001 -0.00048 -0.00049 2.04506 R6 2.81356 0.00052 -0.00021 0.00612 0.00591 2.81947 R7 2.04555 -0.00020 -0.00001 -0.00048 -0.00049 2.04507 R8 2.64016 -0.00206 0.00007 -0.00429 -0.00423 2.63593 R9 2.26551 -0.00193 0.00008 -0.00317 -0.00309 2.26242 A1 1.87815 -0.00029 -0.00021 -0.00035 -0.00055 1.87760 A2 2.26566 0.00000 0.00001 -0.00110 -0.00110 2.26457 A3 2.13937 0.00029 0.00020 0.00145 0.00165 2.14102 A4 1.88770 0.00008 0.00016 -0.00029 -0.00013 1.88757 A5 2.14145 -0.00105 0.00014 -0.00971 -0.00957 2.13188 A6 2.25403 0.00097 -0.00030 0.01000 0.00970 2.26373 A7 1.88773 0.00008 0.00016 -0.00031 -0.00015 1.88757 A8 2.25401 0.00097 -0.00030 0.01002 0.00972 2.26373 A9 2.14145 -0.00105 0.00014 -0.00971 -0.00957 2.13188 A10 1.87814 -0.00028 -0.00020 -0.00034 -0.00054 1.87760 A11 2.26560 0.00000 0.00001 -0.00109 -0.00108 2.26452 A12 2.13944 0.00028 0.00020 0.00142 0.00162 2.14106 A13 1.89306 0.00041 0.00009 0.00129 0.00138 1.89444 D1 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00001 D2 -3.14155 0.00000 0.00000 -0.00003 -0.00003 -3.14158 D3 -3.14155 0.00000 0.00000 -0.00004 -0.00004 -3.14159 D4 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D5 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D6 3.14155 0.00000 0.00000 0.00001 0.00001 3.14155 D7 -0.00003 0.00000 0.00000 0.00007 0.00007 0.00004 D8 -3.14159 0.00000 0.00000 0.00003 0.00003 -3.14156 D9 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14158 D10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 -0.00006 -0.00006 -0.00006 D12 3.14154 0.00000 0.00000 0.00007 0.00007 -3.14158 D13 3.14156 0.00000 0.00000 -0.00002 -0.00002 3.14154 D14 -0.00008 0.00000 0.00000 0.00011 0.00011 0.00002 D15 0.00003 0.00000 0.00000 0.00002 0.00002 0.00005 D16 -3.14151 0.00000 0.00000 -0.00010 -0.00010 3.14157 Item Value Threshold Converged? Maximum Force 0.003491 0.000450 NO RMS Force 0.000937 0.000300 NO Maximum Displacement 0.013019 0.001800 NO RMS Displacement 0.003737 0.001200 NO Predicted change in Energy=-5.189410D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.527597 1.420417 -0.000055 2 6 0 0.963861 1.460016 0.000041 3 6 0 1.345964 2.739381 -0.000017 4 6 0 0.120497 3.590437 -0.000093 5 8 0 -0.984018 2.738544 -0.000152 6 1 0 1.563821 0.559345 0.000113 7 1 0 2.341597 3.163502 -0.000008 8 8 0 -1.268453 0.479942 -0.000037 9 8 0 0.016807 4.783158 -0.000172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491984 0.000000 3 C 2.291266 1.335207 0.000000 4 C 2.264733 2.291279 1.492001 0.000000 5 O 1.394913 2.329994 2.329983 1.394875 0.000000 6 H 2.261741 1.082201 2.190894 3.357186 3.352670 7 H 3.357175 2.190895 1.082203 2.261760 3.352657 8 O 1.197230 2.437985 3.455465 3.406518 2.276442 9 O 3.406524 3.455457 2.437967 1.197219 2.276422 6 7 8 9 6 H 0.000000 7 H 2.717824 0.000000 8 O 2.833386 4.498217 0.000000 9 O 4.498204 2.833361 4.491053 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 1.132371 -0.158911 0.000016 2 6 0 0.667603 1.258836 0.000111 3 6 0 -0.667604 1.258830 0.000054 4 6 0 -1.132362 -0.158938 -0.000022 5 8 0 -0.000009 -0.973464 -0.000081 6 1 0 1.358908 2.091456 0.000183 7 1 0 -1.358916 2.091447 0.000063 8 8 0 2.245529 -0.599637 0.000034 9 8 0 -2.245524 -0.599624 -0.000102 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8350394 2.4473780 1.8021087 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3033558683 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.17D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\maleicanhydride_DFT_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000002 -0.000007 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18959936. 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(RB3LYP) = -379.289540057 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0088 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 0.000437248 0.000971193 0.000004208 2 6 -0.000504239 -0.000137952 -0.000002659 3 6 -0.000348462 0.000393461 0.000003508 4 6 -0.000144853 -0.001070323 -0.000010766 5 8 0.001227316 -0.000377435 0.000003161 6 1 -0.000169227 -0.000141199 -0.000000256 7 1 -0.000065860 0.000210242 0.000001127 8 8 -0.000424796 -0.000645474 -0.000001576 9 8 -0.000007128 0.000797486 0.000003251 ------------------------------------------------------------------- Cartesian Forces: Max 0.001227316 RMS 0.000464665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000795107 RMS 0.000299260 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -5.22D-05 DEPred=-5.19D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-02 DXNew= 1.4270D+00 7.1476D-02 Trust test= 1.01D+00 RLast= 2.38D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01718 0.01816 0.01966 0.02066 0.02190 Eigenvalues --- 0.02214 0.10320 0.16000 0.22754 0.23589 Eigenvalues --- 0.25000 0.26712 0.35297 0.35307 0.38190 Eigenvalues --- 0.40806 0.41001 0.42556 0.47407 0.55818 Eigenvalues --- 0.98825 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.16013242D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00622 -0.00622 Iteration 1 RMS(Cart)= 0.00123778 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81944 -0.00055 0.00004 -0.00100 -0.00097 2.81847 R2 2.63600 -0.00061 -0.00003 -0.00190 -0.00193 2.63407 R3 2.26244 0.00077 -0.00002 0.00096 0.00095 2.26338 R4 2.52318 0.00043 -0.00005 0.00101 0.00096 2.52413 R5 2.04506 0.00002 0.00000 0.00001 0.00001 2.04507 R6 2.81947 -0.00055 0.00004 -0.00102 -0.00098 2.81849 R7 2.04507 0.00002 0.00000 0.00001 0.00001 2.04507 R8 2.63593 -0.00060 -0.00003 -0.00187 -0.00190 2.63404 R9 2.26242 0.00080 -0.00002 0.00102 0.00100 2.26342 A1 1.87760 -0.00022 0.00000 -0.00066 -0.00066 1.87693 A2 2.26457 0.00004 -0.00001 0.00014 0.00013 2.26470 A3 2.14102 0.00019 0.00001 0.00052 0.00053 2.14156 A4 1.88757 -0.00004 0.00000 -0.00016 -0.00017 1.88741 A5 2.13188 -0.00020 -0.00006 -0.00184 -0.00190 2.12998 A6 2.26373 0.00025 0.00006 0.00201 0.00207 2.26580 A7 1.88757 -0.00005 0.00000 -0.00017 -0.00017 1.88740 A8 2.26373 0.00025 0.00006 0.00201 0.00207 2.26580 A9 2.13188 -0.00020 -0.00006 -0.00184 -0.00190 2.12998 A10 1.87760 -0.00022 0.00000 -0.00066 -0.00067 1.87694 A11 2.26452 0.00004 -0.00001 0.00016 0.00015 2.26467 A12 2.14106 0.00018 0.00001 0.00051 0.00052 2.14158 A13 1.89444 0.00054 0.00001 0.00166 0.00167 1.89610 D1 -0.00001 0.00000 0.00000 0.00006 0.00006 0.00004 D2 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D3 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D4 0.00003 0.00000 0.00000 -0.00006 -0.00006 -0.00002 D5 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D6 3.14155 0.00000 0.00000 0.00009 0.00009 -3.14154 D7 0.00004 0.00000 0.00000 -0.00012 -0.00011 -0.00007 D8 -3.14156 0.00000 0.00000 -0.00008 -0.00008 3.14154 D9 -3.14158 0.00000 0.00000 -0.00006 -0.00006 3.14154 D10 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D11 -0.00006 0.00000 0.00000 0.00014 0.00014 0.00008 D12 -3.14158 0.00000 0.00000 -0.00007 -0.00007 3.14154 D13 3.14154 0.00000 0.00000 0.00011 0.00011 -3.14153 D14 0.00002 0.00000 0.00000 -0.00010 -0.00010 -0.00007 D15 0.00005 0.00000 0.00000 -0.00010 -0.00010 -0.00005 D16 3.14157 0.00000 0.00000 0.00009 0.00009 -3.14152 Item Value Threshold Converged? Maximum Force 0.000795 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.004326 0.001800 NO RMS Displacement 0.001238 0.001200 NO Predicted change in Energy=-4.254299D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.527132 1.420428 -0.000025 2 6 0 0.963822 1.459762 0.000015 3 6 0 1.346074 2.739611 -0.000005 4 6 0 0.120890 3.590168 -0.000163 5 8 0 -0.982121 2.737969 -0.000126 6 1 0 1.561919 0.557846 0.000072 7 1 0 2.340831 3.165791 0.000052 8 8 0 -1.268579 0.479783 -0.000022 9 8 0 0.016776 4.783385 -0.000178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491473 0.000000 3 C 2.291101 1.335714 0.000000 4 C 2.264443 2.291106 1.491483 0.000000 5 O 1.393891 2.328199 2.328196 1.393871 0.000000 6 H 2.260129 1.082207 2.192416 3.357311 3.350385 7 H 3.357306 2.192416 1.082207 2.260140 3.350380 8 O 1.197730 2.438027 3.455898 3.406629 2.276283 9 O 3.406657 3.455917 2.438040 1.197750 2.276295 6 7 8 9 6 H 0.000000 7 H 2.721779 0.000000 8 O 2.831575 4.499165 0.000000 9 O 4.499182 2.831579 4.491451 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 1.132227 -0.158825 0.000046 2 6 0 0.667865 1.258517 0.000086 3 6 0 -0.667849 1.258521 0.000066 4 6 0 -1.132216 -0.158830 -0.000092 5 8 0 -0.000005 -0.971833 -0.000055 6 1 0 1.360900 2.089706 0.000143 7 1 0 -1.360879 2.089713 0.000123 8 8 0 2.245716 -0.600074 0.000049 9 8 0 -2.245735 -0.600058 -0.000107 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8413425 2.4469084 1.8022918 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3351223536 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.17D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\maleicanhydride_DFT_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000004 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18959936. 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(RB3LYP) = -379.289544469 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0088 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 0.000158371 0.000241701 -0.000008837 2 6 -0.000134938 0.000100117 0.000003194 3 6 -0.000171911 -0.000007206 -0.000006779 4 6 0.000005858 -0.000259971 0.000019669 5 8 0.000049211 -0.000015652 -0.000003679 6 1 0.000018547 -0.000010528 0.000001773 7 1 0.000021154 -0.000001277 -0.000001577 8 8 0.000020168 -0.000028864 0.000002803 9 8 0.000033539 -0.000018321 -0.000006568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259971 RMS 0.000089405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169865 RMS 0.000062779 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= -4.41D-06 DEPred=-4.25D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.68D-03 DXNew= 1.4270D+00 1.7031D-02 Trust test= 1.04D+00 RLast= 5.68D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.01718 0.01815 0.01967 0.02066 0.02190 Eigenvalues --- 0.02214 0.10517 0.16000 0.22754 0.24057 Eigenvalues --- 0.25000 0.28341 0.34804 0.35306 0.35448 Eigenvalues --- 0.38154 0.41020 0.42559 0.47406 0.57051 Eigenvalues --- 0.99876 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.45521081D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03825 -0.03528 -0.00297 Iteration 1 RMS(Cart)= 0.00020590 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81847 -0.00017 -0.00002 -0.00048 -0.00050 2.81798 R2 2.63407 -0.00013 -0.00009 -0.00028 -0.00037 2.63370 R3 2.26338 0.00001 0.00003 0.00010 0.00012 2.26351 R4 2.52413 -0.00016 0.00001 -0.00024 -0.00022 2.52391 R5 2.04507 0.00002 0.00000 0.00006 0.00006 2.04514 R6 2.81849 -0.00017 -0.00002 -0.00049 -0.00051 2.81798 R7 2.04507 0.00002 0.00000 0.00006 0.00006 2.04514 R8 2.63404 -0.00013 -0.00009 -0.00028 -0.00036 2.63367 R9 2.26342 -0.00002 0.00003 0.00002 0.00005 2.26347 A1 1.87693 0.00007 -0.00003 0.00028 0.00025 1.87718 A2 2.26470 -0.00007 0.00000 -0.00024 -0.00024 2.26446 A3 2.14156 0.00000 0.00003 -0.00004 -0.00001 2.14154 A4 1.88741 -0.00002 -0.00001 -0.00009 -0.00010 1.88731 A5 2.12998 0.00002 -0.00010 0.00016 0.00006 2.13004 A6 2.26580 0.00000 0.00011 -0.00007 0.00004 2.26584 A7 1.88740 -0.00002 -0.00001 -0.00009 -0.00010 1.88730 A8 2.26580 0.00000 0.00011 -0.00006 0.00004 2.26584 A9 2.12998 0.00002 -0.00010 0.00016 0.00006 2.13004 A10 1.87694 0.00007 -0.00003 0.00028 0.00026 1.87719 A11 2.26467 -0.00007 0.00000 -0.00023 -0.00023 2.26444 A12 2.14158 0.00000 0.00002 -0.00005 -0.00003 2.14155 A13 1.89610 -0.00010 0.00007 -0.00038 -0.00031 1.89579 D1 0.00004 0.00000 0.00000 -0.00014 -0.00014 -0.00009 D2 -3.14157 0.00000 0.00000 -0.00007 -0.00007 3.14155 D3 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D4 -0.00002 0.00000 0.00000 0.00009 0.00009 0.00006 D5 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D6 -3.14154 0.00000 0.00000 -0.00016 -0.00016 3.14148 D7 -0.00007 0.00000 0.00000 0.00023 0.00022 0.00015 D8 3.14154 0.00000 0.00000 0.00015 0.00015 -3.14149 D9 3.14154 0.00000 0.00000 0.00015 0.00015 -3.14150 D10 -0.00003 0.00000 0.00000 0.00007 0.00007 0.00005 D11 0.00008 0.00000 0.00001 -0.00024 -0.00024 -0.00016 D12 3.14154 0.00000 0.00000 0.00015 0.00014 -3.14150 D13 -3.14153 0.00000 0.00000 -0.00018 -0.00017 3.14148 D14 -0.00007 0.00000 0.00000 0.00021 0.00021 0.00013 D15 -0.00005 0.00000 0.00000 0.00015 0.00015 0.00010 D16 -3.14152 0.00000 0.00000 -0.00020 -0.00020 3.14146 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.000545 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in Energy=-2.085215D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4915 -DE/DX = -0.0002 ! ! R2 R(1,5) 1.3939 -DE/DX = -0.0001 ! ! R3 R(1,8) 1.1977 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3357 -DE/DX = -0.0002 ! ! R5 R(2,6) 1.0822 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4915 -DE/DX = -0.0002 ! ! R7 R(3,7) 1.0822 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3939 -DE/DX = -0.0001 ! ! R9 R(4,9) 1.1978 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.5402 -DE/DX = 0.0001 ! ! A2 A(2,1,8) 129.7575 -DE/DX = -0.0001 ! ! A3 A(5,1,8) 122.7022 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.1405 -DE/DX = 0.0 ! ! A5 A(1,2,6) 122.0388 -DE/DX = 0.0 ! ! A6 A(3,2,6) 129.8208 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.1402 -DE/DX = 0.0 ! ! A8 A(2,3,7) 129.8208 -DE/DX = 0.0 ! ! A9 A(4,3,7) 122.039 -DE/DX = 0.0 ! ! A10 A(3,4,5) 107.5405 -DE/DX = 0.0001 ! ! A11 A(3,4,9) 129.7562 -DE/DX = -0.0001 ! ! A12 A(5,4,9) 122.7033 -DE/DX = 0.0 ! ! A13 A(1,5,4) 108.6386 -DE/DX = -0.0001 ! ! D1 D(5,1,2,3) 0.0024 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 180.0013 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -180.0 -DE/DX = 0.0 ! ! D4 D(8,1,2,6) -0.0012 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0005 -DE/DX = 0.0 ! ! D6 D(8,1,5,4) 180.0028 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -0.0042 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) -180.0028 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) -180.0029 -DE/DX = 0.0 ! ! D10 D(6,2,3,7) -0.0015 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0046 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) -180.003 -DE/DX = 0.0 ! ! D13 D(7,3,4,5) 180.0033 -DE/DX = 0.0 ! ! D14 D(7,3,4,9) -0.0043 -DE/DX = 0.0 ! ! D15 D(3,4,5,1) -0.003 -DE/DX = 0.0 ! ! D16 D(9,4,5,1) 180.004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.527132 1.420428 -0.000025 2 6 0 0.963822 1.459762 0.000015 3 6 0 1.346074 2.739611 -0.000005 4 6 0 0.120890 3.590168 -0.000163 5 8 0 -0.982121 2.737969 -0.000126 6 1 0 1.561919 0.557846 0.000072 7 1 0 2.340831 3.165791 0.000052 8 8 0 -1.268579 0.479783 -0.000022 9 8 0 0.016776 4.783385 -0.000178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491473 0.000000 3 C 2.291101 1.335714 0.000000 4 C 2.264443 2.291106 1.491483 0.000000 5 O 1.393891 2.328199 2.328196 1.393871 0.000000 6 H 2.260129 1.082207 2.192416 3.357311 3.350385 7 H 3.357306 2.192416 1.082207 2.260140 3.350380 8 O 1.197730 2.438027 3.455898 3.406629 2.276283 9 O 3.406657 3.455917 2.438040 1.197750 2.276295 6 7 8 9 6 H 0.000000 7 H 2.721779 0.000000 8 O 2.831575 4.499165 0.000000 9 O 4.499182 2.831579 4.491451 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 1.132227 -0.158825 0.000046 2 6 0 0.667865 1.258517 0.000086 3 6 0 -0.667849 1.258521 0.000066 4 6 0 -1.132216 -0.158830 -0.000092 5 8 0 -0.000005 -0.971833 -0.000055 6 1 0 1.360900 2.089706 0.000143 7 1 0 -1.360879 2.089713 0.000123 8 8 0 2.245716 -0.600074 0.000049 9 8 0 -2.245735 -0.600058 -0.000107 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8413425 2.4469084 1.8022918 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22786 -19.18061 -19.18060 -10.35457 -10.35455 Alpha occ. eigenvalues -- -10.25827 -10.25740 -1.15240 -1.08988 -1.05185 Alpha occ. eigenvalues -- -0.85809 -0.70969 -0.64282 -0.60596 -0.52412 Alpha occ. eigenvalues -- -0.50817 -0.48822 -0.47200 -0.45195 -0.42647 Alpha occ. eigenvalues -- -0.42002 -0.34697 -0.33138 -0.32677 -0.29929 Alpha virt. eigenvalues -- -0.11711 0.02376 0.05099 0.08979 0.12214 Alpha virt. eigenvalues -- 0.14137 0.18407 0.21118 0.27814 0.29610 Alpha virt. eigenvalues -- 0.38954 0.39406 0.46758 0.48049 0.49203 Alpha virt. eigenvalues -- 0.55427 0.55905 0.58262 0.59884 0.62349 Alpha virt. eigenvalues -- 0.63885 0.64860 0.74306 0.75740 0.79810 Alpha virt. eigenvalues -- 0.80609 0.84892 0.89711 0.92559 0.95142 Alpha virt. eigenvalues -- 0.96284 0.99206 1.01922 1.02244 1.07470 Alpha virt. eigenvalues -- 1.12093 1.12780 1.29047 1.31580 1.34276 Alpha virt. eigenvalues -- 1.35573 1.41021 1.46622 1.49165 1.50471 Alpha virt. eigenvalues -- 1.59353 1.70038 1.73197 1.73913 1.76517 Alpha virt. eigenvalues -- 1.76955 1.77831 1.78242 1.79943 1.90507 Alpha virt. eigenvalues -- 1.92701 1.97052 2.03884 2.05343 2.10175 Alpha virt. eigenvalues -- 2.22293 2.24731 2.27939 2.30500 2.49399 Alpha virt. eigenvalues -- 2.50477 2.59191 2.61030 2.61886 2.66435 Alpha virt. eigenvalues -- 2.73534 2.79876 2.90831 2.95314 3.00318 Alpha virt. eigenvalues -- 3.12264 3.20086 3.93497 3.97141 4.07750 Alpha virt. eigenvalues -- 4.31327 4.33405 4.42567 4.78275 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.302651 0.337141 -0.028218 -0.037978 0.228933 -0.027260 2 C 0.337141 5.221191 0.464677 -0.028218 -0.097172 0.357983 3 C -0.028218 0.464677 5.221191 0.337139 -0.097170 -0.029643 4 C -0.037978 -0.028218 0.337139 4.302662 0.228938 0.004136 5 O 0.228933 -0.097172 -0.097170 0.228938 8.317100 0.002362 6 H -0.027260 0.357983 -0.029643 0.004136 0.002362 0.501444 7 H 0.004136 -0.029644 0.357984 -0.027259 0.002362 -0.001870 8 O 0.608687 -0.069304 0.004172 -0.000107 -0.062867 -0.000038 9 O -0.000107 0.004172 -0.069304 0.608666 -0.062864 -0.000037 7 8 9 1 C 0.004136 0.608687 -0.000107 2 C -0.029644 -0.069304 0.004172 3 C 0.357984 0.004172 -0.069304 4 C -0.027259 -0.000107 0.608666 5 O 0.002362 -0.062867 -0.062864 6 H -0.001870 -0.000038 -0.000037 7 H 0.501443 -0.000037 -0.000038 8 O -0.000037 7.933813 -0.000026 9 O -0.000038 -0.000026 7.933849 Mulliken charges: 1 1 C 0.612015 2 C -0.160826 3 C -0.160827 4 C 0.612020 5 O -0.459620 6 H 0.192922 7 H 0.192923 8 O -0.414294 9 O -0.414312 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.612015 2 C 0.032096 3 C 0.032095 4 C 0.612020 5 O -0.459620 8 O -0.414294 9 O -0.414312 Electronic spatial extent (au): = 611.8197 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 4.0722 Z= 0.0002 Tot= 4.0722 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9527 YY= -35.6274 ZZ= -36.7076 XY= 0.0000 XZ= -0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1901 YY= 4.1351 ZZ= 3.0550 XY= 0.0000 XZ= -0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0013 YYY= 4.4513 ZZZ= -0.0007 XYY= 0.0000 XXY= 11.1348 XXZ= 0.0006 XZZ= 0.0001 YZZ= -4.2881 YYZ= 0.0009 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -547.8686 YYYY= -199.2127 ZZZZ= -31.0848 XXXY= -0.0002 XXXZ= -0.0115 YYYX= -0.0003 YYYZ= -0.0039 ZZZX= -0.0079 ZZZY= -0.0059 XXYY= -108.5099 XXZZ= -80.9086 YYZZ= -43.5558 XXYZ= -0.0015 YYXZ= -0.0029 ZZXY= -0.0001 N-N= 2.743351223536D+02 E-N=-1.436213477962D+03 KE= 3.759847730167D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RB3LYP|6-31G(d)|C4H2O3|FV611|13-Ma r-2014|0||# opt freq b3lyp/6-31g(d) geom=connectivity||Maleic Anhydrid e - DFT/6-31G(d) - Optimisation + Frequency||0,1|C,-0.5271318598,1.420 4279105,-0.0000245274|C,0.9638219864,1.4597615465,0.0000153571|C,1.346 0735051,2.7396110024,-0.000005382|C,0.1208904407,3.590167808,-0.000163 1793|O,-0.9821214619,2.7379693372,-0.0001255482|H,1.5619189681,0.55784 58454,0.0000724041|H,2.3408310157,3.1657908485,0.0000521604|O,-1.26857 94717,0.4797826565,-0.0000222362|O,0.0167764275,4.783384515,-0.0001784 085||Version=EM64W-G09RevD.01|State=1-A|HF=-379.2895445|RMSD=5.197e-00 9|RMSF=8.941e-005|Dipole=1.5351029,-0.4585591,0.000071|Quadrupole=2.38 4809,-4.6561115,2.2713025,-2.3087978,0.0001622,0.0002031|PG=C01 [X(C4H 2O3)]||@ Life may have no meaning. Or even worse, it may have a meaning of which I disapprove. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 16:39:39 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=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\fv611\Desktop\Physical\Thursday\maleicanhydride_DFT_optfreq.chk" ---------------------------------------------------------- Maleic Anhydride - DFT/6-31G(d) - Optimisation + Frequency ---------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5271318598,1.4204279105,-0.0000245274 C,0,0.9638219864,1.4597615465,0.0000153571 C,0,1.3460735051,2.7396110024,-0.000005382 C,0,0.1208904407,3.590167808,-0.0001631793 O,0,-0.9821214619,2.7379693372,-0.0001255482 H,0,1.5619189681,0.5578458454,0.0000724041 H,0,2.3408310157,3.1657908485,0.0000521604 O,0,-1.2685794717,0.4797826565,-0.0000222362 O,0,0.0167764275,4.783384515,-0.0001784085 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4915 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3939 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.1977 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3357 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0822 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4915 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0822 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3939 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.1978 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 107.5402 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 129.7575 calculate D2E/DX2 analytically ! ! A3 A(5,1,8) 122.7022 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.1405 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 122.0388 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 129.8208 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.1402 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 129.8208 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 122.039 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 107.5405 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 129.7562 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 122.7033 calculate D2E/DX2 analytically ! ! A13 A(1,5,4) 108.6386 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0024 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) -179.9987 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,6) -0.0012 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) 0.0005 calculate D2E/DX2 analytically ! ! D6 D(8,1,5,4) -179.9972 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -0.0042 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,7) 179.9972 calculate D2E/DX2 analytically ! ! D9 D(6,2,3,4) 179.9971 calculate D2E/DX2 analytically ! ! D10 D(6,2,3,7) -0.0015 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0046 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,9) 179.997 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,5) -179.9967 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,9) -0.0043 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,1) -0.003 calculate D2E/DX2 analytically ! ! D16 D(9,4,5,1) -179.996 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 -0.527132 1.420428 -0.000025 2 6 0 0.963822 1.459762 0.000015 3 6 0 1.346074 2.739611 -0.000005 4 6 0 0.120890 3.590168 -0.000163 5 8 0 -0.982121 2.737969 -0.000126 6 1 0 1.561919 0.557846 0.000072 7 1 0 2.340831 3.165791 0.000052 8 8 0 -1.268579 0.479783 -0.000022 9 8 0 0.016776 4.783385 -0.000178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491473 0.000000 3 C 2.291101 1.335714 0.000000 4 C 2.264443 2.291106 1.491483 0.000000 5 O 1.393891 2.328199 2.328196 1.393871 0.000000 6 H 2.260129 1.082207 2.192416 3.357311 3.350385 7 H 3.357306 2.192416 1.082207 2.260140 3.350380 8 O 1.197730 2.438027 3.455898 3.406629 2.276283 9 O 3.406657 3.455917 2.438040 1.197750 2.276295 6 7 8 9 6 H 0.000000 7 H 2.721779 0.000000 8 O 2.831575 4.499165 0.000000 9 O 4.499182 2.831579 4.491451 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 1.132227 -0.158825 0.000046 2 6 0 0.667865 1.258517 0.000086 3 6 0 -0.667849 1.258521 0.000066 4 6 0 -1.132216 -0.158830 -0.000092 5 8 0 -0.000005 -0.971833 -0.000055 6 1 0 1.360900 2.089706 0.000143 7 1 0 -1.360879 2.089713 0.000123 8 8 0 2.245716 -0.600074 0.000049 9 8 0 -2.245735 -0.600058 -0.000107 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8413425 2.4469084 1.8022918 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3351223536 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.17D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\maleicanhydride_DFT_optfreq.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=18959936. 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(RB3LYP) = -379.289544469 A.U. after 1 cycles NFock= 1 Conv=0.47D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 109 NOA= 25 NOB= 25 NVA= 84 NVB= 84 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. 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=18905727. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 7.00D-15 3.33D-09 XBig12= 1.20D+02 9.39D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.00D-15 3.33D-09 XBig12= 2.24D+01 9.44D-01. 27 vectors produced by pass 2 Test12= 7.00D-15 3.33D-09 XBig12= 6.27D-01 1.64D-01. 27 vectors produced by pass 3 Test12= 7.00D-15 3.33D-09 XBig12= 4.68D-03 1.75D-02. 27 vectors produced by pass 4 Test12= 7.00D-15 3.33D-09 XBig12= 1.36D-05 8.43D-04. 26 vectors produced by pass 5 Test12= 7.00D-15 3.33D-09 XBig12= 1.54D-08 2.79D-05. 8 vectors produced by pass 6 Test12= 7.00D-15 3.33D-09 XBig12= 9.07D-12 5.38D-07. 1 vectors produced by pass 7 Test12= 7.00D-15 3.33D-09 XBig12= 4.37D-15 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 170 with 30 vectors. Isotropic polarizability for W= 0.000000 44.15 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.22786 -19.18061 -19.18060 -10.35457 -10.35455 Alpha occ. eigenvalues -- -10.25827 -10.25740 -1.15240 -1.08988 -1.05185 Alpha occ. eigenvalues -- -0.85809 -0.70969 -0.64282 -0.60596 -0.52412 Alpha occ. eigenvalues -- -0.50817 -0.48822 -0.47200 -0.45195 -0.42647 Alpha occ. eigenvalues -- -0.42002 -0.34697 -0.33138 -0.32677 -0.29929 Alpha virt. eigenvalues -- -0.11711 0.02376 0.05099 0.08979 0.12214 Alpha virt. eigenvalues -- 0.14137 0.18407 0.21118 0.27814 0.29610 Alpha virt. eigenvalues -- 0.38954 0.39406 0.46758 0.48049 0.49203 Alpha virt. eigenvalues -- 0.55427 0.55905 0.58262 0.59884 0.62349 Alpha virt. eigenvalues -- 0.63884 0.64860 0.74306 0.75740 0.79810 Alpha virt. eigenvalues -- 0.80609 0.84892 0.89711 0.92559 0.95142 Alpha virt. eigenvalues -- 0.96284 0.99206 1.01922 1.02244 1.07470 Alpha virt. eigenvalues -- 1.12093 1.12780 1.29047 1.31580 1.34276 Alpha virt. eigenvalues -- 1.35573 1.41021 1.46622 1.49165 1.50471 Alpha virt. eigenvalues -- 1.59353 1.70038 1.73197 1.73913 1.76517 Alpha virt. eigenvalues -- 1.76955 1.77831 1.78242 1.79943 1.90507 Alpha virt. eigenvalues -- 1.92701 1.97051 2.03884 2.05343 2.10175 Alpha virt. eigenvalues -- 2.22293 2.24731 2.27939 2.30500 2.49399 Alpha virt. eigenvalues -- 2.50477 2.59191 2.61030 2.61886 2.66435 Alpha virt. eigenvalues -- 2.73534 2.79876 2.90831 2.95314 3.00318 Alpha virt. eigenvalues -- 3.12264 3.20086 3.93497 3.97141 4.07750 Alpha virt. eigenvalues -- 4.31327 4.33405 4.42567 4.78275 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.302652 0.337141 -0.028218 -0.037978 0.228933 -0.027260 2 C 0.337141 5.221191 0.464677 -0.028218 -0.097172 0.357983 3 C -0.028218 0.464677 5.221191 0.337139 -0.097170 -0.029643 4 C -0.037978 -0.028218 0.337139 4.302662 0.228938 0.004136 5 O 0.228933 -0.097172 -0.097170 0.228938 8.317100 0.002362 6 H -0.027260 0.357983 -0.029643 0.004136 0.002362 0.501444 7 H 0.004136 -0.029644 0.357984 -0.027259 0.002362 -0.001870 8 O 0.608687 -0.069304 0.004172 -0.000107 -0.062867 -0.000038 9 O -0.000107 0.004172 -0.069304 0.608666 -0.062864 -0.000037 7 8 9 1 C 0.004136 0.608687 -0.000107 2 C -0.029644 -0.069304 0.004172 3 C 0.357984 0.004172 -0.069304 4 C -0.027259 -0.000107 0.608666 5 O 0.002362 -0.062867 -0.062864 6 H -0.001870 -0.000038 -0.000037 7 H 0.501443 -0.000037 -0.000038 8 O -0.000037 7.933812 -0.000026 9 O -0.000038 -0.000026 7.933849 Mulliken charges: 1 1 C 0.612014 2 C -0.160826 3 C -0.160827 4 C 0.612021 5 O -0.459620 6 H 0.192922 7 H 0.192923 8 O -0.414294 9 O -0.414312 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.612014 2 C 0.032096 3 C 0.032095 4 C 0.612021 5 O -0.459620 8 O -0.414294 9 O -0.414312 APT charges: 1 1 C 1.035582 2 C -0.085844 3 C -0.085819 4 C 1.035548 5 O -0.784585 6 H 0.086402 7 H 0.086402 8 O -0.643847 9 O -0.643838 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.035582 2 C 0.000558 3 C 0.000583 4 C 1.035548 5 O -0.784585 8 O -0.643847 9 O -0.643838 Electronic spatial extent (au): = 611.8196 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 4.0722 Z= 0.0002 Tot= 4.0722 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9526 YY= -35.6274 ZZ= -36.7076 XY= 0.0000 XZ= -0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1901 YY= 4.1351 ZZ= 3.0550 XY= 0.0000 XZ= -0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0014 YYY= 4.4513 ZZZ= -0.0007 XYY= 0.0000 XXY= 11.1348 XXZ= 0.0006 XZZ= 0.0001 YZZ= -4.2881 YYZ= 0.0009 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -547.8686 YYYY= -199.2126 ZZZZ= -31.0848 XXXY= -0.0002 XXXZ= -0.0115 YYYX= -0.0003 YYYZ= -0.0039 ZZZX= -0.0079 ZZZY= -0.0059 XXYY= -108.5099 XXZZ= -80.9086 YYZZ= -43.5558 XXYZ= -0.0015 YYXZ= -0.0029 ZZXY= -0.0001 N-N= 2.743351223536D+02 E-N=-1.436213481390D+03 KE= 3.759847739927D+02 Exact polarizability: 71.240 0.000 41.299 0.001 0.001 19.919 Approx polarizability: 142.001 0.000 60.003 0.002 0.002 29.984 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 --- -6.0831 -2.9552 -0.0012 -0.0008 0.0005 13.5492 Low frequencies --- 167.8881 264.2904 400.2214 Diagonal vibrational polarizability: 11.2672755 5.5903307 5.4771031 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 -- 167.8880 264.2904 400.2214 Red. masses -- 15.3932 4.1719 12.9173 Frc consts -- 0.2556 0.1717 1.2191 IR Inten -- 3.0181 0.0000 10.5931 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.00 0.00 0.13 -0.02 0.13 0.00 2 6 0.00 0.00 0.08 0.00 0.00 0.32 0.02 0.24 0.00 3 6 0.00 0.00 0.08 0.00 0.00 -0.32 -0.02 0.24 0.00 4 6 0.00 0.00 0.11 0.00 0.00 -0.13 0.02 0.13 0.00 5 8 0.00 0.00 0.69 0.00 0.00 0.00 0.00 0.35 0.00 6 1 0.00 0.00 -0.12 0.00 0.00 0.60 -0.04 0.29 0.00 7 1 0.00 0.00 -0.12 0.00 0.00 -0.60 0.04 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 -- 558.1359 636.1833 639.6674 Red. masses -- 4.7670 10.6676 2.5007 Frc consts -- 0.8749 2.5438 0.6029 IR Inten -- 2.3675 0.5151 0.7740 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.13 0.00 0.38 0.02 0.00 0.00 0.00 0.22 2 6 0.16 -0.17 0.00 0.03 -0.03 0.00 0.00 0.00 0.01 3 6 0.16 0.17 0.00 -0.03 -0.03 0.00 0.00 0.00 0.01 4 6 -0.13 0.13 0.00 -0.38 0.02 0.00 0.00 0.00 0.22 5 8 -0.14 0.00 0.00 0.00 0.25 0.00 0.00 0.00 -0.15 6 1 0.43 -0.40 0.00 -0.28 0.24 0.00 0.00 0.00 -0.66 7 1 0.43 0.40 0.00 0.28 0.24 0.00 0.00 0.00 -0.66 8 8 0.02 0.23 0.00 0.40 -0.13 0.00 0.00 0.00 -0.06 9 8 0.02 -0.23 0.00 -0.40 -0.13 0.00 0.00 0.00 -0.06 7 8 9 A A A Frequencies -- 702.6152 762.1157 853.4070 Red. masses -- 8.8128 8.2941 1.8591 Frc consts -- 2.5633 2.8383 0.7977 IR Inten -- 34.9846 0.0000 68.8666 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.33 0.00 0.00 0.00 0.51 0.00 0.00 -0.14 2 6 0.35 0.22 0.00 0.00 0.00 -0.21 0.00 0.00 0.12 3 6 0.35 -0.22 0.00 0.00 0.00 0.21 0.00 0.00 0.12 4 6 -0.03 -0.33 0.00 0.00 0.00 -0.51 0.00 0.00 -0.14 5 8 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 6 1 0.32 0.25 0.00 0.00 0.00 -0.42 0.00 0.00 -0.68 7 1 0.32 -0.25 0.00 0.00 0.00 0.42 0.00 0.00 -0.68 8 8 -0.21 0.06 0.00 0.00 0.00 -0.13 0.00 0.00 0.03 9 8 -0.21 -0.06 0.00 0.00 0.00 0.13 0.00 0.00 0.03 10 11 12 A A A Frequencies -- 876.4171 910.8756 977.3454 Red. masses -- 9.4462 9.0827 1.2859 Frc consts -- 4.2749 4.4400 0.7237 IR Inten -- 6.0196 113.1418 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.07 0.00 -0.18 0.01 0.00 0.00 0.00 0.00 2 6 0.01 0.44 0.00 0.01 -0.12 0.00 0.00 0.00 -0.11 3 6 -0.01 0.44 0.00 0.01 0.12 0.00 0.00 0.00 0.11 4 6 -0.07 -0.07 0.00 -0.18 -0.01 0.00 0.00 0.00 0.00 5 8 0.00 -0.48 0.00 0.62 0.00 0.00 0.00 0.00 0.00 6 1 0.12 0.38 0.00 0.29 -0.36 0.00 0.00 0.00 0.70 7 1 -0.12 0.38 0.00 0.29 0.36 0.00 0.00 0.00 -0.70 8 8 0.10 -0.07 0.00 -0.20 -0.01 0.00 0.00 0.00 0.00 9 8 -0.10 -0.07 0.00 -0.20 0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 1064.8140 1085.8673 1277.0915 Red. masses -- 3.2612 1.1625 6.9348 Frc consts -- 2.1786 0.8076 6.6639 IR Inten -- 48.0186 22.3627 158.5100 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.22 0.00 -0.01 -0.03 0.00 0.16 0.41 0.00 2 6 -0.09 -0.17 0.00 0.04 0.04 0.00 0.04 -0.13 0.00 3 6 -0.09 0.17 0.00 -0.04 0.04 0.00 -0.04 -0.13 0.00 4 6 0.11 -0.22 0.00 0.01 -0.03 0.00 -0.16 0.41 0.00 5 8 -0.07 0.00 0.00 0.00 0.05 0.00 0.00 -0.26 0.00 6 1 0.33 -0.54 0.00 0.58 -0.40 0.00 0.32 -0.37 0.00 7 1 0.33 0.54 0.00 -0.58 -0.40 0.00 -0.32 -0.37 0.00 8 8 -0.01 -0.03 0.00 0.03 0.00 0.00 -0.05 -0.06 0.00 9 8 -0.01 0.03 0.00 -0.03 0.00 0.00 0.05 -0.06 0.00 16 17 18 A A A Frequencies -- 1341.2592 1665.5153 1867.1121 Red. masses -- 1.7651 6.6282 12.8629 Frc consts -- 1.8709 10.8329 26.4198 IR Inten -- 2.6136 2.8991 557.9038 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 0.00 -0.03 0.00 0.51 -0.27 0.00 2 6 -0.07 0.16 0.00 0.50 -0.04 0.00 -0.05 0.03 0.00 3 6 -0.07 -0.16 0.00 -0.50 -0.04 0.00 -0.05 -0.03 0.00 4 6 -0.02 0.04 0.00 0.00 -0.03 0.00 0.51 0.27 0.00 5 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 0.58 -0.36 0.00 -0.01 0.49 0.00 0.10 -0.07 0.00 7 1 0.58 0.36 0.00 0.01 0.49 0.00 0.10 0.07 0.00 8 8 0.03 -0.01 0.00 -0.03 0.03 0.00 -0.35 0.15 0.00 9 8 0.03 0.01 0.00 0.03 0.03 0.00 -0.35 -0.15 0.00 19 20 21 A A A Frequencies -- 1928.9698 3264.3179 3284.0968 Red. masses -- 12.6100 1.0895 1.1087 Frc consts -- 27.6451 6.8399 7.0455 IR Inten -- 56.8374 0.1187 0.1625 Atom AN X Y Z X Y Z X Y Z 1 6 0.54 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 0.03 0.00 -0.04 -0.05 0.00 -0.05 -0.05 0.00 3 6 0.04 0.03 0.00 -0.04 0.05 0.00 0.05 -0.05 0.00 4 6 -0.54 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.12 -0.07 0.00 0.45 0.54 0.00 0.45 0.54 0.00 7 1 -0.12 -0.07 0.00 0.45 -0.54 0.00 -0.45 0.54 0.00 8 8 -0.33 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.33 0.14 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 6 and mass 12.00000 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 8 and mass 15.99491 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 -- 263.79928 737.559781001.35905 X 1.00000 0.00000 -0.00004 Y 0.00000 1.00000 -0.00006 Z 0.00004 0.00006 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.32833 0.11743 0.08650 Rotational constants (GHZ): 6.84134 2.44691 1.80229 Zero-point vibrational energy 146711.3 (Joules/Mol) 35.06483 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 241.55 380.25 575.83 803.03 915.32 (Kelvin) 920.34 1010.91 1096.51 1227.86 1260.97 1310.55 1406.18 1532.03 1562.32 1837.45 1929.77 2396.30 2686.35 2775.35 4696.62 4725.08 Zero-point correction= 0.055879 (Hartree/Particle) Thermal correction to Energy= 0.061064 Thermal correction to Enthalpy= 0.062008 Thermal correction to Gibbs Free Energy= 0.026806 Sum of electronic and zero-point Energies= -379.233665 Sum of electronic and thermal Energies= -379.228481 Sum of electronic and thermal Enthalpies= -379.227537 Sum of electronic and thermal Free Energies= -379.262738 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 38.318 18.575 74.088 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.658 Rotational 0.889 2.981 26.768 Vibrational 36.541 12.614 7.661 Vibration 1 0.625 1.882 2.459 Vibration 2 0.671 1.738 1.633 Vibration 3 0.766 1.470 0.962 Vibration 4 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.467673D-12 -12.330058 -28.391007 Total V=0 0.235837D+14 13.372612 30.791576 Vib (Bot) 0.776191D-25 -25.110031 -57.817984 Vib (Bot) 1 0.120118D+01 0.079609 0.183306 Vib (Bot) 2 0.733357D+00 -0.134685 -0.310123 Vib (Bot) 3 0.445272D+00 -0.351374 -0.809069 Vib (Bot) 4 0.278972D+00 -0.554439 -1.276643 Vib (V=0) 0.391415D+01 0.592638 1.364599 Vib (V=0) 1 0.180109D+01 0.255536 0.588393 Vib (V=0) 2 0.138759D+01 0.142260 0.327567 Vib (V=0) 3 0.116953D+01 0.068011 0.156600 Vib (V=0) 4 0.107256D+01 0.030422 0.070049 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381326D+08 7.581297 17.456581 Rotational 0.158007D+06 5.198677 11.970396 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000158289 0.000241490 -0.000008838 2 6 -0.000134882 0.000100115 0.000003193 3 6 -0.000171891 -0.000007183 -0.000006780 4 6 0.000005886 -0.000260145 0.000019667 5 8 0.000049184 -0.000015526 -0.000003677 6 1 0.000018531 -0.000010513 0.000001773 7 1 0.000021143 -0.000001277 -0.000001576 8 8 0.000020221 -0.000028791 0.000002804 9 8 0.000033518 -0.000018170 -0.000006567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260145 RMS 0.000089389 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000169869 RMS 0.000062766 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 --- 0.01255 0.01285 0.01737 0.01992 0.05504 Eigenvalues --- 0.05930 0.09192 0.10199 0.13118 0.20980 Eigenvalues --- 0.21814 0.23529 0.24818 0.30021 0.31171 Eigenvalues --- 0.34321 0.37713 0.37786 0.59010 0.93233 Eigenvalues --- 0.94364 Angle between quadratic step and forces= 21.78 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023114 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81847 -0.00017 0.00000 -0.00058 -0.00058 2.81789 R2 2.63407 -0.00013 0.00000 -0.00037 -0.00037 2.63370 R3 2.26338 0.00001 0.00000 0.00009 0.00009 2.26347 R4 2.52413 -0.00016 0.00000 -0.00019 -0.00019 2.52395 R5 2.04507 0.00002 0.00000 0.00005 0.00005 2.04512 R6 2.81849 -0.00017 0.00000 -0.00060 -0.00060 2.81789 R7 2.04507 0.00002 0.00000 0.00005 0.00005 2.04512 R8 2.63404 -0.00013 0.00000 -0.00033 -0.00033 2.63370 R9 2.26342 -0.00002 0.00000 0.00005 0.00005 2.26347 A1 1.87693 0.00007 0.00000 0.00028 0.00028 1.87721 A2 2.26470 -0.00007 0.00000 -0.00036 -0.00036 2.26434 A3 2.14156 0.00000 0.00000 0.00008 0.00008 2.14164 A4 1.88741 -0.00002 0.00000 -0.00011 -0.00011 1.88730 A5 2.12998 0.00002 0.00000 0.00010 0.00010 2.13008 A6 2.26580 0.00000 0.00000 0.00001 0.00001 2.26581 A7 1.88740 -0.00002 0.00000 -0.00010 -0.00010 1.88730 A8 2.26580 0.00000 0.00000 0.00001 0.00001 2.26581 A9 2.12998 0.00002 0.00000 0.00009 0.00009 2.13008 A10 1.87694 0.00007 0.00000 0.00027 0.00027 1.87721 A11 2.26467 -0.00007 0.00000 -0.00033 -0.00033 2.26434 A12 2.14158 0.00000 0.00000 0.00006 0.00006 2.14164 A13 1.89610 -0.00010 0.00000 -0.00035 -0.00035 1.89576 D1 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D2 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D5 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D6 -3.14154 0.00000 0.00000 -0.00005 -0.00005 3.14159 D7 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D8 3.14154 0.00000 0.00000 0.00005 0.00005 -3.14159 D9 3.14154 0.00000 0.00000 0.00005 0.00005 3.14159 D10 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D11 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D12 3.14154 0.00000 0.00000 0.00005 0.00005 3.14159 D13 -3.14153 0.00000 0.00000 -0.00006 -0.00006 3.14159 D14 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D15 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D16 -3.14152 0.00000 0.00000 -0.00007 -0.00007 -3.14159 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.000649 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-2.269607D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4915 -DE/DX = -0.0002 ! ! R2 R(1,5) 1.3939 -DE/DX = -0.0001 ! ! R3 R(1,8) 1.1977 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3357 -DE/DX = -0.0002 ! ! R5 R(2,6) 1.0822 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4915 -DE/DX = -0.0002 ! ! R7 R(3,7) 1.0822 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3939 -DE/DX = -0.0001 ! ! R9 R(4,9) 1.1978 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.5402 -DE/DX = 0.0001 ! ! A2 A(2,1,8) 129.7575 -DE/DX = -0.0001 ! ! A3 A(5,1,8) 122.7022 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.1405 -DE/DX = 0.0 ! ! A5 A(1,2,6) 122.0388 -DE/DX = 0.0 ! ! A6 A(3,2,6) 129.8208 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.1402 -DE/DX = 0.0 ! ! A8 A(2,3,7) 129.8208 -DE/DX = 0.0 ! ! A9 A(4,3,7) 122.039 -DE/DX = 0.0 ! ! A10 A(3,4,5) 107.5405 -DE/DX = 0.0001 ! ! A11 A(3,4,9) 129.7562 -DE/DX = -0.0001 ! ! A12 A(5,4,9) 122.7033 -DE/DX = 0.0 ! ! A13 A(1,5,4) 108.6386 -DE/DX = -0.0001 ! ! D1 D(5,1,2,3) 0.0024 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -179.9987 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -180.0 -DE/DX = 0.0 ! ! D4 D(8,1,2,6) -0.0012 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0005 -DE/DX = 0.0 ! ! D6 D(8,1,5,4) 180.0028 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -0.0042 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) -180.0028 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) 179.9971 -DE/DX = 0.0 ! ! D10 D(6,2,3,7) -0.0015 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0046 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 179.997 -DE/DX = 0.0 ! ! D13 D(7,3,4,5) 180.0033 -DE/DX = 0.0 ! ! D14 D(7,3,4,9) -0.0043 -DE/DX = 0.0 ! ! D15 D(3,4,5,1) -0.003 -DE/DX = 0.0 ! ! D16 D(9,4,5,1) -179.996 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RB3LYP|6-31G(d)|C4H2O3|FV611|13-Ma r-2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||Maleic Anhydride - DFT/6-31G(d) - Optimisation + Frequency|| 0,1|C,-0.5271318598,1.4204279105,-0.0000245274|C,0.9638219864,1.459761 5465,0.0000153571|C,1.3460735051,2.7396110024,-0.000005382|C,0.1208904 407,3.590167808,-0.0001631793|O,-0.9821214619,2.7379693372,-0.00012554 82|H,1.5619189681,0.5578458454,0.0000724041|H,2.3408310157,3.165790848 5,0.0000521604|O,-1.2685794717,0.4797826565,-0.0000222362|O,0.01677642 75,4.783384515,-0.0001784085||Version=EM64W-G09RevD.01|State=1-A|HF=-3 79.2895445|RMSD=4.737e-009|RMSF=8.939e-005|ZeroPoint=0.0558794|Thermal =0.0610637|Dipole=1.5351026,-0.4585617,0.000071|DipoleDeriv=1.1386196, 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00025,0.00059950,-0.01038392,0.00000075,-0.07184875,0.91485339,-0.0000 0119,0.00000063,0.00664353,-0.00000024,0.00000068,0.00132804,-0.000001 60,0.00000452,0.02074107,-0.00000269,0.00001255,-0.06540839,0.00000149 ,0.00000151,0.01339523,0.00000020,0.00000005,-0.00280487,0.00000025,-0 .00000031,-0.00094970,0.00000039,0.00000007,-0.00117252,0.00000340,-0. 00001970,0.02822761||-0.00015829,-0.00024149,0.00000884,0.00013488,-0. 00010012,-0.00000319,0.00017189,0.00000718,0.00000678,-0.00000589,0.00 026015,-0.00001967,-0.00004918,0.00001553,0.00000368,-0.00001853,0.000 01051,-0.00000177,-0.00002114,0.00000128,0.00000158,-0.00002022,0.0000 2879,-0.00000280,-0.00003352,0.00001817,0.00000657|||@ Sacred cows make the best hamburger. -- Mark Twain Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 16:40:18 2014.