Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4836. 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 17-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\i\cisbutadien e_opt_B3LYP 6-31gd.chk Default route: MaxDisk=10GB -------------------------------------- # opt 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. -1.52722 -0.49908 H -0.00002 -1.14785 -1.50299 H 0. -2.59514 -0.39774 C 0. -0.73925 0.55984 H 0.00002 -1.18921 1.53614 C 0. 0.73925 0.55984 H -0.00002 1.18921 1.53614 C 0. 1.52722 -0.49908 H 0.00002 1.14785 -1.50299 H 0. 2.59514 -0.39774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0732 estimate D2E/DX2 ! ! R2 R(1,3) 1.0727 estimate D2E/DX2 ! ! R3 R(1,4) 1.3199 estimate D2E/DX2 ! ! R4 R(4,5) 1.075 estimate D2E/DX2 ! ! R5 R(4,6) 1.4785 estimate D2E/DX2 ! ! R6 R(6,7) 1.075 estimate D2E/DX2 ! ! R7 R(6,8) 1.3199 estimate D2E/DX2 ! ! R8 R(8,9) 1.0732 estimate D2E/DX2 ! ! R9 R(8,10) 1.0727 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.1221 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.6447 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.2333 estimate D2E/DX2 ! ! A4 A(1,4,5) 118.6017 estimate D2E/DX2 ! ! A5 A(1,4,6) 126.6541 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.7442 estimate D2E/DX2 ! ! A7 A(4,6,7) 114.7442 estimate D2E/DX2 ! ! A8 A(4,6,8) 126.6541 estimate D2E/DX2 ! ! A9 A(7,6,8) 118.6017 estimate D2E/DX2 ! ! A10 A(6,8,9) 122.6447 estimate D2E/DX2 ! ! A11 A(6,8,10) 121.2333 estimate D2E/DX2 ! ! A12 A(9,8,10) 116.1221 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 179.9988 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -0.0013 estimate D2E/DX2 ! ! D7 D(5,4,6,7) -0.0012 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 179.9988 estimate D2E/DX2 ! ! D9 D(4,6,8,9) -0.0001 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 180.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 179.9999 estimate D2E/DX2 ! ! D12 D(7,6,8,10) -0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000004 -1.527222 -0.499075 2 1 0 -0.000018 -1.147851 -1.502985 3 1 0 0.000003 -2.595138 -0.397736 4 6 0 0.000004 -0.739251 0.559839 5 1 0 0.000016 -1.189213 1.536141 6 6 0 -0.000004 0.739251 0.559839 7 1 0 -0.000016 1.189213 1.536141 8 6 0 0.000004 1.527222 -0.499075 9 1 0 0.000018 1.147851 -1.502985 10 1 0 -0.000003 2.595138 -0.397736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073200 0.000000 3 H 1.072713 1.821048 0.000000 4 C 1.319923 2.102902 2.088364 0.000000 5 H 2.063094 3.039408 2.390922 1.075003 0.000000 6 C 2.501639 2.795782 3.469164 1.478502 2.161514 7 H 3.394279 3.833818 4.249846 2.161514 2.378426 8 C 3.054444 2.857246 4.123605 2.501639 3.394279 9 H 2.857246 2.295702 3.902761 2.795782 3.833818 10 H 4.123605 3.902761 5.190275 3.469164 4.249846 6 7 8 9 10 6 C 0.000000 7 H 1.075003 0.000000 8 C 1.319923 2.063094 0.000000 9 H 2.102902 3.039408 1.073200 0.000000 10 H 2.088364 2.390922 1.072713 1.821048 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000004 -1.527222 -0.499075 2 1 0 -0.000018 -1.147851 -1.502985 3 1 0 0.000003 -2.595138 -0.397736 4 6 0 0.000004 -0.739251 0.559839 5 1 0 0.000016 -1.189213 1.536141 6 6 0 -0.000004 0.739251 0.559839 7 1 0 -0.000016 1.189213 1.536141 8 6 0 0.000004 1.527222 -0.499075 9 1 0 0.000018 1.147851 -1.502985 10 1 0 -0.000003 2.595138 -0.397736 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8601377 5.7315582 4.5409550 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 36 symmetry adapted cartesian basis functions of B symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 36 symmetry adapted basis functions of B symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.4963056315 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+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= 72 RedAO= T EigKep= 1.88D-03 NBF= 36 36 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 36 36 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5223762. 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) = -155.984234796 A.U. after 12 cycles NFock= 12 Conv=0.13D-08 -V/T= 2.0088 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18718 -10.18689 -10.17670 -10.17670 -0.80218 Alpha occ. eigenvalues -- -0.72990 -0.61874 -0.52950 -0.49163 -0.43959 Alpha occ. eigenvalues -- -0.41908 -0.36270 -0.34533 -0.31900 -0.23016 Alpha virt. eigenvalues -- -0.02516 0.10009 0.10584 0.11890 0.15665 Alpha virt. eigenvalues -- 0.19827 0.20589 0.21392 0.31359 0.34188 Alpha virt. eigenvalues -- 0.43755 0.46342 0.52561 0.53739 0.58734 Alpha virt. eigenvalues -- 0.59516 0.62655 0.64370 0.68880 0.69486 Alpha virt. eigenvalues -- 0.69992 0.84068 0.86865 0.89123 0.90500 Alpha virt. eigenvalues -- 0.94747 0.96122 1.00019 1.05935 1.08529 Alpha virt. eigenvalues -- 1.19107 1.24786 1.34534 1.45555 1.49106 Alpha virt. eigenvalues -- 1.52409 1.65270 1.75754 1.77579 1.89786 Alpha virt. eigenvalues -- 1.98347 2.02267 2.12141 2.17013 2.24279 Alpha virt. eigenvalues -- 2.27682 2.30039 2.55983 2.56350 2.57989 Alpha virt. eigenvalues -- 2.64858 2.88305 3.10463 4.07883 4.16000 Alpha virt. eigenvalues -- 4.20226 4.48691 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.047812 0.365408 0.365770 0.664577 -0.060564 -0.037694 2 H 0.365408 0.567789 -0.044957 -0.030536 0.006629 -0.014325 3 H 0.365770 -0.044957 0.560298 -0.020086 -0.009158 0.004839 4 C 0.664577 -0.030536 -0.020086 4.740300 0.366069 0.446821 5 H -0.060564 0.006629 -0.009158 0.366069 0.616176 -0.044870 6 C -0.037694 -0.014325 0.004839 0.446821 -0.044870 4.740300 7 H 0.007018 0.000031 -0.000185 -0.044870 -0.007049 0.366069 8 C -0.023481 0.005838 0.000101 -0.037694 0.007018 0.664577 9 H 0.005838 0.003770 -0.000124 -0.014325 0.000031 -0.030536 10 H 0.000101 -0.000124 0.000002 0.004839 -0.000185 -0.020086 7 8 9 10 1 C 0.007018 -0.023481 0.005838 0.000101 2 H 0.000031 0.005838 0.003770 -0.000124 3 H -0.000185 0.000101 -0.000124 0.000002 4 C -0.044870 -0.037694 -0.014325 0.004839 5 H -0.007049 0.007018 0.000031 -0.000185 6 C 0.366069 0.664577 -0.030536 -0.020086 7 H 0.616176 -0.060564 0.006629 -0.009158 8 C -0.060564 5.047812 0.365408 0.365770 9 H 0.006629 0.365408 0.567789 -0.044957 10 H -0.009158 0.365770 -0.044957 0.560298 Mulliken charges: 1 1 C -0.334785 2 H 0.140477 3 H 0.143500 4 C -0.075095 5 H 0.125903 6 C -0.075095 7 H 0.125903 8 C -0.334785 9 H 0.140477 10 H 0.143500 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050808 4 C 0.050808 6 C 0.050808 8 C -0.050808 Electronic spatial extent (au): = 303.3989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0925 Tot= 0.0925 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.7056 YY= -22.7647 ZZ= -22.4269 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4066 YY= 1.5344 ZZ= 1.8722 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.3511 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1999 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0940 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.5656 YYYY= -259.4282 ZZZZ= -93.8061 XXXY= -0.0001 XXXZ= 0.0000 YYYX= -0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -57.6411 XXZZ= -22.5300 YYZZ= -62.6896 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.054963056315D+02 E-N=-5.716212243397D+02 KE= 1.546181999578D+02 Symmetry A KE= 7.849801068784D+01 Symmetry B KE= 7.612018926992D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000000096 -0.009149989 -0.009640056 2 1 -0.000000180 0.003593524 -0.009578980 3 1 0.000000101 -0.009796968 0.000760847 4 6 0.000000024 0.020457960 0.009177581 5 1 0.000000111 -0.004528077 0.009280607 6 6 -0.000000024 -0.020457960 0.009177581 7 1 -0.000000111 0.004528077 0.009280607 8 6 0.000000096 0.009149989 -0.009640056 9 1 0.000000180 -0.003593524 -0.009578980 10 1 -0.000000101 0.009796968 0.000760847 ------------------------------------------------------------------- Cartesian Forces: Max 0.020457960 RMS 0.008112838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023973891 RMS 0.007335210 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01050 0.02135 0.02135 0.03148 0.03148 Eigenvalues --- 0.03148 0.03148 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34742 0.36605 0.36605 0.36829 0.36829 Eigenvalues --- 0.36889 0.36889 0.61950 0.61950 RFO step: Lambda=-3.55010620D-03 EMin= 1.05032450D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02532883 RMS(Int)= 0.00004451 Iteration 2 RMS(Cart)= 0.00016270 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.40D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02805 0.01023 0.00000 0.02751 0.02751 2.05557 R2 2.02713 0.00983 0.00000 0.02638 0.02638 2.05351 R3 2.49429 0.02397 0.00000 0.03848 0.03848 2.53277 R4 2.03146 0.01032 0.00000 0.02793 0.02793 2.05939 R5 2.79396 -0.00058 0.00000 -0.00164 -0.00164 2.79232 R6 2.03146 0.01032 0.00000 0.02793 0.02793 2.05939 R7 2.49429 0.02397 0.00000 0.03848 0.03848 2.53277 R8 2.02805 0.01023 0.00000 0.02751 0.02751 2.05557 R9 2.02713 0.00983 0.00000 0.02638 0.02638 2.05351 A1 2.02671 -0.00013 0.00000 -0.00080 -0.00080 2.02592 A2 2.14055 -0.00008 0.00000 -0.00049 -0.00049 2.14006 A3 2.11592 0.00021 0.00000 0.00129 0.00129 2.11721 A4 2.06999 -0.00114 0.00000 -0.00546 -0.00546 2.06453 A5 2.21053 0.00181 0.00000 0.00810 0.00810 2.21863 A6 2.00266 -0.00067 0.00000 -0.00263 -0.00263 2.00003 A7 2.00266 -0.00067 0.00000 -0.00263 -0.00263 2.00003 A8 2.21053 0.00181 0.00000 0.00810 0.00810 2.21863 A9 2.06999 -0.00114 0.00000 -0.00546 -0.00546 2.06453 A10 2.14055 -0.00008 0.00000 -0.00049 -0.00049 2.14006 A11 2.11592 0.00021 0.00000 0.00129 0.00129 2.11721 A12 2.02671 -0.00013 0.00000 -0.00080 -0.00080 2.02592 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D6 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 D7 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D8 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.023974 0.000450 NO RMS Force 0.007335 0.000300 NO Maximum Displacement 0.063449 0.001800 NO RMS Displacement 0.025419 0.001200 NO Predicted change in Energy=-1.788614D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000005 -1.547625 -0.504362 2 1 0 -0.000022 -1.170860 -1.524788 3 1 0 0.000004 -2.628714 -0.394337 4 6 0 0.000004 -0.738816 0.564372 5 1 0 0.000018 -1.192356 1.555297 6 6 0 -0.000004 0.738816 0.564372 7 1 0 -0.000018 1.192356 1.555297 8 6 0 0.000005 1.547625 -0.504362 9 1 0 0.000022 1.170860 -1.524788 10 1 0 -0.000004 2.628714 -0.394337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087760 0.000000 3 H 1.086673 1.844792 0.000000 4 C 1.340285 2.133366 2.119159 0.000000 5 H 2.090074 3.080160 2.421610 1.089785 0.000000 6 C 2.523887 2.830451 3.501340 1.477633 2.170567 7 H 3.427783 3.882230 4.289714 2.170567 2.384712 8 C 3.095251 2.903692 4.177788 2.523887 3.427783 9 H 2.903692 2.341720 3.964174 2.830451 3.882230 10 H 4.177788 3.964174 5.257427 3.501340 4.289714 6 7 8 9 10 6 C 0.000000 7 H 1.089785 0.000000 8 C 1.340285 2.090074 0.000000 9 H 2.133366 3.080160 1.087760 0.000000 10 H 2.119159 2.421610 1.086673 1.844792 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000004 -1.547625 -0.504111 2 1 0 -0.000022 -1.170860 -1.524537 3 1 0 0.000004 -2.628714 -0.394086 4 6 0 0.000004 -0.738816 0.564623 5 1 0 0.000019 -1.192356 1.555548 6 6 0 -0.000004 0.738816 0.564623 7 1 0 -0.000019 1.192356 1.555548 8 6 0 0.000004 1.547625 -0.504111 9 1 0 0.000022 1.170860 -1.524537 10 1 0 -0.000004 2.628714 -0.394086 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4000298 5.6065251 4.4426179 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 36 symmetry adapted cartesian basis functions of B symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 36 symmetry adapted basis functions of B symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.3216901761 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+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= 72 RedAO= T EigKep= 2.05D-03 NBF= 36 36 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 36 36 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\i\cisbutadiene_opt_B3LYP 6-31gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 symmetry-blocked form, NReq=5223762. 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) = -155.985916245 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000000040 -0.000420098 0.000348644 2 1 -0.000000017 0.000217878 0.000475503 3 1 0.000000019 0.000528389 0.000310172 4 6 -0.000000001 0.003484479 -0.000709519 5 1 0.000000027 -0.000463368 -0.000424799 6 6 0.000000001 -0.003484479 -0.000709519 7 1 -0.000000027 0.000463368 -0.000424799 8 6 0.000000040 0.000420098 0.000348644 9 1 0.000000017 -0.000217878 0.000475503 10 1 -0.000000019 -0.000528389 0.000310172 ------------------------------------------------------------------- Cartesian Forces: Max 0.003484479 RMS 0.000965649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003347279 RMS 0.000717756 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.68D-03 DEPred=-1.79D-03 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 8.74D-02 DXNew= 5.0454D-01 2.6222D-01 Trust test= 9.40D-01 RLast= 8.74D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01050 0.02133 0.02133 0.03148 0.03148 Eigenvalues --- 0.03148 0.03148 0.15939 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.21902 0.22000 Eigenvalues --- 0.33436 0.36605 0.36664 0.36829 0.36856 Eigenvalues --- 0.36889 0.38708 0.61950 0.64383 RFO step: Lambda=-4.56752679D-05 EMin= 1.05032450D-02 Quartic linear search produced a step of -0.03625. Iteration 1 RMS(Cart)= 0.00281410 RMS(Int)= 0.00000319 Iteration 2 RMS(Cart)= 0.00000358 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.40D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05557 -0.00037 -0.00100 0.00033 -0.00067 2.05490 R2 2.05351 -0.00049 -0.00096 -0.00005 -0.00100 2.05251 R3 2.53277 -0.00110 -0.00139 0.00013 -0.00126 2.53151 R4 2.05939 -0.00019 -0.00101 0.00081 -0.00020 2.05919 R5 2.79232 -0.00335 0.00006 -0.00936 -0.00930 2.78302 R6 2.05939 -0.00019 -0.00101 0.00081 -0.00020 2.05919 R7 2.53277 -0.00110 -0.00139 0.00013 -0.00126 2.53151 R8 2.05557 -0.00037 -0.00100 0.00033 -0.00067 2.05490 R9 2.05351 -0.00049 -0.00096 -0.00005 -0.00100 2.05251 A1 2.02592 0.00050 0.00003 0.00298 0.00301 2.02892 A2 2.14006 -0.00026 0.00002 -0.00158 -0.00156 2.13850 A3 2.11721 -0.00024 -0.00005 -0.00140 -0.00145 2.11576 A4 2.06453 -0.00076 0.00020 -0.00461 -0.00441 2.06012 A5 2.21863 0.00030 -0.00029 0.00167 0.00137 2.22000 A6 2.00003 0.00047 0.00010 0.00294 0.00303 2.00306 A7 2.00003 0.00047 0.00010 0.00294 0.00303 2.00306 A8 2.21863 0.00030 -0.00029 0.00167 0.00137 2.22000 A9 2.06453 -0.00076 0.00020 -0.00461 -0.00441 2.06012 A10 2.14006 -0.00026 0.00002 -0.00158 -0.00156 2.13850 A11 2.11721 -0.00024 -0.00005 -0.00140 -0.00145 2.11576 A12 2.02592 0.00050 0.00003 0.00298 0.00301 2.02892 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14157 0.00000 0.00000 0.00000 0.00000 3.14156 D6 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00003 D7 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 D8 3.14157 0.00000 0.00000 0.00000 0.00000 3.14156 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003347 0.000450 NO RMS Force 0.000718 0.000300 NO Maximum Displacement 0.006185 0.001800 NO RMS Displacement 0.002816 0.001200 NO Predicted change in Energy=-2.514239D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000006 -1.546229 -0.504088 2 1 0 -0.000026 -1.169400 -1.524114 3 1 0 0.000005 -2.626475 -0.391064 4 6 0 0.000005 -0.736355 0.563001 5 1 0 0.000022 -1.192854 1.552448 6 6 0 -0.000005 0.736355 0.563001 7 1 0 -0.000022 1.192854 1.552448 8 6 0 0.000006 1.546229 -0.504088 9 1 0 0.000026 1.169400 -1.524114 10 1 0 -0.000005 2.626475 -0.391064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087406 0.000000 3 H 1.086143 1.845771 0.000000 4 C 1.339617 2.131566 2.117261 0.000000 5 H 2.086676 3.076651 2.415059 1.089677 0.000000 6 C 2.519696 2.826296 3.495550 1.472710 2.168145 7 H 3.425188 3.878850 4.285383 2.168145 2.385707 8 C 3.092458 2.900878 4.174234 2.519696 3.425188 9 H 2.900878 2.338799 3.961372 2.826296 3.878850 10 H 4.174234 3.961372 5.252950 3.495550 4.285383 6 7 8 9 10 6 C 0.000000 7 H 1.089677 0.000000 8 C 1.339617 2.086676 0.000000 9 H 2.131566 3.076651 1.087406 0.000000 10 H 2.117261 2.415059 1.086143 1.845771 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000005 -1.546229 -0.503471 2 1 0 -0.000026 -1.169400 -1.523497 3 1 0 0.000005 -2.626475 -0.390447 4 6 0 0.000005 -0.736355 0.563618 5 1 0 0.000022 -1.192854 1.553065 6 6 0 -0.000005 0.736355 0.563618 7 1 0 -0.000022 1.192854 1.553065 8 6 0 0.000005 1.546229 -0.503471 9 1 0 0.000026 1.169400 -1.523497 10 1 0 -0.000005 2.626475 -0.390447 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4638988 5.6201810 4.4539448 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 36 symmetry adapted cartesian basis functions of B symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 36 symmetry adapted basis functions of B symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4417038048 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+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= 72 RedAO= T EigKep= 2.03D-03 NBF= 36 36 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 36 36 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\i\cisbutadiene_opt_B3LYP 6-31gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5223762. 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) = -155.985946951 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000000055 -0.000473048 -0.000232129 2 1 -0.000000024 0.000022829 0.000140792 3 1 0.000000019 0.000191007 0.000087985 4 6 0.000000029 0.001000358 0.000140869 5 1 0.000000038 -0.000202269 -0.000137516 6 6 -0.000000029 -0.001000358 0.000140869 7 1 -0.000000038 0.000202269 -0.000137516 8 6 0.000000055 0.000473048 -0.000232129 9 1 0.000000024 -0.000022829 0.000140792 10 1 -0.000000019 -0.000191007 0.000087985 ------------------------------------------------------------------- Cartesian Forces: Max 0.001000358 RMS 0.000307962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000538877 RMS 0.000164829 Search for a local minimum. Step number 3 out of a maximum of 43 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 1 2 3 DE= -3.07D-05 DEPred=-2.51D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-02 DXNew= 5.0454D-01 4.0350D-02 Trust test= 1.22D+00 RLast= 1.35D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01050 0.02129 0.02129 0.03148 0.03148 Eigenvalues --- 0.03148 0.03148 0.12919 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16086 0.21249 0.22000 Eigenvalues --- 0.32940 0.36605 0.36714 0.36829 0.36874 Eigenvalues --- 0.36889 0.36946 0.61950 0.66792 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.13915230D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27573 -0.27573 Iteration 1 RMS(Cart)= 0.00193487 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.61D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05490 -0.00012 -0.00018 -0.00017 -0.00036 2.05454 R2 2.05251 -0.00018 -0.00028 -0.00030 -0.00057 2.05194 R3 2.53151 0.00016 -0.00035 0.00078 0.00043 2.53194 R4 2.05919 -0.00004 -0.00006 0.00001 -0.00004 2.05915 R5 2.78302 -0.00054 -0.00256 0.00016 -0.00241 2.78061 R6 2.05919 -0.00004 -0.00006 0.00001 -0.00004 2.05915 R7 2.53151 0.00016 -0.00035 0.00078 0.00043 2.53194 R8 2.05490 -0.00012 -0.00018 -0.00017 -0.00036 2.05454 R9 2.05251 -0.00018 -0.00028 -0.00030 -0.00057 2.05194 A1 2.02892 0.00012 0.00083 0.00028 0.00111 2.03003 A2 2.13850 -0.00002 -0.00043 0.00018 -0.00025 2.13825 A3 2.11576 -0.00010 -0.00040 -0.00045 -0.00085 2.11490 A4 2.06012 -0.00036 -0.00122 -0.00167 -0.00288 2.05724 A5 2.22000 0.00023 0.00038 0.00105 0.00143 2.22144 A6 2.00306 0.00013 0.00084 0.00061 0.00145 2.00451 A7 2.00306 0.00013 0.00084 0.00061 0.00145 2.00451 A8 2.22000 0.00023 0.00038 0.00105 0.00143 2.22144 A9 2.06012 -0.00036 -0.00122 -0.00167 -0.00288 2.05724 A10 2.13850 -0.00002 -0.00043 0.00018 -0.00025 2.13825 A11 2.11576 -0.00010 -0.00040 -0.00045 -0.00085 2.11490 A12 2.02892 0.00012 0.00083 0.00028 0.00111 2.03003 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14156 D6 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D7 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D8 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14156 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000539 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.004787 0.001800 NO RMS Displacement 0.001935 0.001200 NO Predicted change in Energy=-2.662658D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000007 -1.547259 -0.503994 2 1 0 -0.000034 -1.171701 -1.524287 3 1 0 0.000006 -2.626942 -0.388531 4 6 0 0.000007 -0.735718 0.562115 5 1 0 0.000028 -1.193638 1.550880 6 6 0 -0.000007 0.735718 0.562115 7 1 0 -0.000028 1.193638 1.550880 8 6 0 0.000007 1.547259 -0.503994 9 1 0 0.000034 1.171701 -1.524287 10 1 0 -0.000006 2.626942 -0.388531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087217 0.000000 3 H 1.085839 1.845987 0.000000 4 C 1.339846 2.131467 2.116709 0.000000 5 H 2.085079 3.075245 2.411571 1.089654 0.000000 6 C 2.519637 2.826892 3.494454 1.471436 2.167965 7 H 3.425642 3.879623 4.284641 2.167965 2.387276 8 C 3.094518 2.904090 4.175798 2.519637 3.425642 9 H 2.904090 2.343401 3.964798 2.826892 3.879623 10 H 4.175798 3.964798 5.253884 3.494454 4.284641 6 7 8 9 10 6 C 0.000000 7 H 1.089654 0.000000 8 C 1.339846 2.085079 0.000000 9 H 2.131467 3.075245 1.087217 0.000000 10 H 2.116709 2.411571 1.085839 1.845987 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000007 -1.547259 -0.503113 2 1 0 -0.000033 -1.171701 -1.523406 3 1 0 0.000007 -2.626942 -0.387650 4 6 0 0.000007 -0.735718 0.562996 5 1 0 0.000028 -1.193638 1.551761 6 6 0 -0.000007 0.735718 0.562996 7 1 0 -0.000028 1.193638 1.551761 8 6 0 0.000007 1.547259 -0.503113 9 1 0 0.000033 1.171701 -1.523406 10 1 0 -0.000007 2.626942 -0.387650 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4990451 5.6155880 4.4525692 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 36 symmetry adapted cartesian basis functions of B symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 36 symmetry adapted basis functions of B symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4473020750 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+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= 72 RedAO= T EigKep= 2.03D-03 NBF= 36 36 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 36 36 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\i\cisbutadiene_opt_B3LYP 6-31gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5223762. 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) = -155.985949604 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000000071 -0.000008521 -0.000088790 2 1 -0.000000032 0.000000891 -0.000016677 3 1 0.000000023 -0.000002087 0.000021398 4 6 0.000000044 0.000027876 0.000078441 5 1 0.000000052 0.000002463 0.000005628 6 6 -0.000000044 -0.000027876 0.000078441 7 1 -0.000000052 -0.000002463 0.000005628 8 6 0.000000071 0.000008521 -0.000088790 9 1 0.000000032 -0.000000891 -0.000016677 10 1 -0.000000023 0.000002087 0.000021398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088790 RMS 0.000032316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072779 RMS 0.000023616 Search for a local minimum. Step number 4 out of a maximum of 43 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 1 2 3 4 DE= -2.65D-06 DEPred=-2.66D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 6.00D-03 DXNew= 5.0454D-01 1.8007D-02 Trust test= 9.96D-01 RLast= 6.00D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01050 0.02127 0.02127 0.03148 0.03148 Eigenvalues --- 0.03148 0.03148 0.12612 0.16000 0.16000 Eigenvalues --- 0.16000 0.16085 0.16169 0.21962 0.22000 Eigenvalues --- 0.32315 0.36605 0.36676 0.36829 0.36872 Eigenvalues --- 0.36889 0.37777 0.61950 0.65294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.06246806D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99324 0.00792 -0.00116 Iteration 1 RMS(Cart)= 0.00013985 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.89D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05454 0.00002 0.00000 0.00004 0.00004 2.05458 R2 2.05194 0.00000 0.00000 0.00000 0.00000 2.05194 R3 2.53194 0.00007 0.00000 0.00012 0.00012 2.53206 R4 2.05915 0.00000 0.00000 0.00001 0.00001 2.05916 R5 2.78061 -0.00002 0.00001 -0.00010 -0.00009 2.78052 R6 2.05915 0.00000 0.00000 0.00001 0.00001 2.05916 R7 2.53194 0.00007 0.00000 0.00012 0.00012 2.53206 R8 2.05454 0.00002 0.00000 0.00004 0.00004 2.05458 R9 2.05194 0.00000 0.00000 0.00000 0.00000 2.05194 A1 2.03003 0.00001 0.00000 0.00009 0.00008 2.03011 A2 2.13825 0.00002 0.00000 0.00013 0.00013 2.13838 A3 2.11490 -0.00003 0.00000 -0.00021 -0.00021 2.11469 A4 2.05724 0.00002 0.00001 0.00006 0.00007 2.05731 A5 2.22144 -0.00003 -0.00001 -0.00013 -0.00014 2.22130 A6 2.00451 0.00001 -0.00001 0.00007 0.00007 2.00458 A7 2.00451 0.00001 -0.00001 0.00007 0.00007 2.00458 A8 2.22144 -0.00003 -0.00001 -0.00013 -0.00014 2.22130 A9 2.05724 0.00002 0.00001 0.00006 0.00007 2.05731 A10 2.13825 0.00002 0.00000 0.00013 0.00013 2.13838 A11 2.11490 -0.00003 0.00000 -0.00021 -0.00021 2.11469 A12 2.03003 0.00001 0.00000 0.00009 0.00008 2.03011 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 D6 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D7 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D8 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000294 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-2.787227D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0858 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3398 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4714 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3398 -DE/DX = 0.0001 ! ! R8 R(8,9) 1.0872 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0858 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3122 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.5128 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1749 -DE/DX = 0.0 ! ! A4 A(1,4,5) 117.871 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.279 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.85 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.85 -DE/DX = 0.0 ! ! A8 A(4,6,8) 127.279 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.871 -DE/DX = 0.0 ! ! A10 A(6,8,9) 122.5128 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.1749 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.3122 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9997 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0002 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.0002 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.9999 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 179.9979 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -0.0023 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -0.002 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 179.9979 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -0.0002 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 179.9999 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 179.9997 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -0.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000007 -1.547259 -0.503994 2 1 0 -0.000034 -1.171701 -1.524287 3 1 0 0.000006 -2.626942 -0.388531 4 6 0 0.000007 -0.735718 0.562115 5 1 0 0.000028 -1.193638 1.550880 6 6 0 -0.000007 0.735718 0.562115 7 1 0 -0.000028 1.193638 1.550880 8 6 0 0.000007 1.547259 -0.503994 9 1 0 0.000034 1.171701 -1.524287 10 1 0 -0.000006 2.626942 -0.388531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087217 0.000000 3 H 1.085839 1.845987 0.000000 4 C 1.339846 2.131467 2.116709 0.000000 5 H 2.085079 3.075245 2.411571 1.089654 0.000000 6 C 2.519637 2.826892 3.494454 1.471436 2.167965 7 H 3.425642 3.879623 4.284641 2.167965 2.387276 8 C 3.094518 2.904090 4.175798 2.519637 3.425642 9 H 2.904090 2.343401 3.964798 2.826892 3.879623 10 H 4.175798 3.964798 5.253884 3.494454 4.284641 6 7 8 9 10 6 C 0.000000 7 H 1.089654 0.000000 8 C 1.339846 2.085079 0.000000 9 H 2.131467 3.075245 1.087217 0.000000 10 H 2.116709 2.411571 1.085839 1.845987 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000007 -1.547259 -0.503113 2 1 0 -0.000033 -1.171701 -1.523406 3 1 0 0.000007 -2.626942 -0.387650 4 6 0 0.000007 -0.735718 0.562996 5 1 0 0.000028 -1.193638 1.551761 6 6 0 -0.000007 0.735718 0.562996 7 1 0 -0.000028 1.193638 1.551761 8 6 0 0.000007 1.547259 -0.503113 9 1 0 0.000033 1.171701 -1.523406 10 1 0 -0.000007 2.626942 -0.387650 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4990451 5.6155880 4.4525692 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19201 -10.19170 -10.18281 -10.18281 -0.79824 Alpha occ. eigenvalues -- -0.72475 -0.61822 -0.52663 -0.48755 -0.43656 Alpha occ. eigenvalues -- -0.41620 -0.35977 -0.34784 -0.31708 -0.22736 Alpha virt. eigenvalues -- -0.03013 0.09644 0.10082 0.11475 0.15314 Alpha virt. eigenvalues -- 0.19206 0.20160 0.21005 0.30626 0.34058 Alpha virt. eigenvalues -- 0.43249 0.46725 0.52743 0.53215 0.58676 Alpha virt. eigenvalues -- 0.59538 0.62695 0.64104 0.67726 0.68962 Alpha virt. eigenvalues -- 0.69327 0.83377 0.86038 0.88104 0.89353 Alpha virt. eigenvalues -- 0.93016 0.95612 0.98680 1.05502 1.07756 Alpha virt. eigenvalues -- 1.18332 1.23860 1.34035 1.45810 1.48275 Alpha virt. eigenvalues -- 1.52122 1.65584 1.75245 1.77705 1.87984 Alpha virt. eigenvalues -- 1.96081 2.00781 2.10519 2.16307 2.21992 Alpha virt. eigenvalues -- 2.25186 2.27877 2.54168 2.55011 2.55369 Alpha virt. eigenvalues -- 2.62119 2.86565 3.07929 4.06615 4.14861 Alpha virt. eigenvalues -- 4.20072 4.48273 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.057213 0.364833 0.364745 0.653723 -0.057751 -0.038766 2 H 0.364833 0.566536 -0.043086 -0.030984 0.006023 -0.012448 3 H 0.364745 -0.043086 0.558527 -0.020402 -0.008385 0.004446 4 C 0.653723 -0.030984 -0.020402 4.752955 0.364297 0.448128 5 H -0.057751 0.006023 -0.008385 0.364297 0.612925 -0.043433 6 C -0.038766 -0.012448 0.004446 0.448128 -0.043433 4.752955 7 H 0.006463 0.000017 -0.000167 -0.043433 -0.006892 0.364297 8 C -0.021260 0.005190 0.000081 -0.038766 0.006463 0.653723 9 H 0.005190 0.003278 -0.000102 -0.012448 0.000017 -0.030984 10 H 0.000081 -0.000102 0.000001 0.004446 -0.000167 -0.020402 7 8 9 10 1 C 0.006463 -0.021260 0.005190 0.000081 2 H 0.000017 0.005190 0.003278 -0.000102 3 H -0.000167 0.000081 -0.000102 0.000001 4 C -0.043433 -0.038766 -0.012448 0.004446 5 H -0.006892 0.006463 0.000017 -0.000167 6 C 0.364297 0.653723 -0.030984 -0.020402 7 H 0.612925 -0.057751 0.006023 -0.008385 8 C -0.057751 5.057213 0.364833 0.364745 9 H 0.006023 0.364833 0.566536 -0.043086 10 H -0.008385 0.364745 -0.043086 0.558527 Mulliken charges: 1 1 C -0.334471 2 H 0.140744 3 H 0.144342 4 C -0.077517 5 H 0.126902 6 C -0.077517 7 H 0.126902 8 C -0.334471 9 H 0.140744 10 H 0.144342 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049385 4 C 0.049385 6 C 0.049385 8 C -0.049385 Electronic spatial extent (au): = 308.6755 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0852 Tot= 0.0852 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.9018 YY= -22.7334 ZZ= -22.4621 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5360 YY= 1.6323 ZZ= 1.9037 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2934 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2104 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1125 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.9108 YYYY= -264.2446 ZZZZ= -95.2171 XXXY= -0.0001 XXXZ= 0.0000 YYYX= -0.0005 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.1353 XXZZ= -22.9982 YYZZ= -64.1227 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.044473020750D+02 E-N=-5.693448125287D+02 KE= 1.543944449062D+02 Symmetry A KE= 7.840374719295D+01 Symmetry B KE= 7.599069771322D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RB3LYP|6-31G(d)|C4H6|SDS111|17-Mar -2014|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Required|| 0,1|C,-0.0000073692,-1.5472591876,-0.5039940977|H,-0.0000337285,-1.171 7005031,-1.5242865666|H,0.0000059781,-2.62694204,-0.38853126|C,0.00000 65064,-0.7357178685,0.5621150357|H,0.0000277823,-1.1936382064,1.550879 7386|C,-0.0000065064,0.7357178685,0.5621150357|H,-0.0000277823,1.19363 82064,1.5508797386|C,0.0000073692,1.5472591876,-0.5039940977|H,0.00003 37285,1.1717005031,-1.5242865666|H,-0.0000059781,2.62694204,-0.3885312 6||Version=EM64W-G09RevD.01|State=1-A|HF=-155.9859496|RMSD=4.428e-009| RMSF=3.232e-005|Dipole=0.,0.,0.0335034|Quadrupole=-2.6289297,1.2135993 ,1.4153304,-0.0000345,0.,0.|PG=C02 [X(C4H6)]||@ MEN HAVE BECOME THE TOOLS OF THEIR TOOLS... THOREAU Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 17 14:05:46 2014.