Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4964. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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\ml4111\Desktop\phycomp\DA\CISBUTADIENE_OPT_631g.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; ---------------- cisbutadiene_opt ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.52722 -0.49908 0. C 0.73925 0.55984 0. H 2.59514 -0.39774 0. H 1.14785 -1.50299 -0.00001 C -0.73925 0.55984 0. H 1.18921 1.53614 0.00001 C -1.52722 -0.49908 0. H -1.18921 1.53614 -0.00001 H -2.59514 -0.39774 0. H -1.14785 -1.50299 0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3199 estimate D2E/DX2 ! ! R2 R(1,3) 1.0727 estimate D2E/DX2 ! ! R3 R(1,4) 1.0732 estimate D2E/DX2 ! ! R4 R(2,5) 1.4785 estimate D2E/DX2 ! ! R5 R(2,6) 1.075 estimate D2E/DX2 ! ! R6 R(5,7) 1.3199 estimate D2E/DX2 ! ! R7 R(5,8) 1.075 estimate D2E/DX2 ! ! R8 R(7,9) 1.0727 estimate D2E/DX2 ! ! R9 R(7,10) 1.0732 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.2333 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.6447 estimate D2E/DX2 ! ! A3 A(3,1,4) 116.1221 estimate D2E/DX2 ! ! A4 A(1,2,5) 126.6541 estimate D2E/DX2 ! ! A5 A(1,2,6) 118.6017 estimate D2E/DX2 ! ! A6 A(5,2,6) 114.7442 estimate D2E/DX2 ! ! A7 A(2,5,7) 126.6541 estimate D2E/DX2 ! ! A8 A(2,5,8) 114.7442 estimate D2E/DX2 ! ! A9 A(7,5,8) 118.6017 estimate D2E/DX2 ! ! A10 A(5,7,9) 121.2333 estimate D2E/DX2 ! ! A11 A(5,7,10) 122.6447 estimate D2E/DX2 ! ! A12 A(9,7,10) 116.1221 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 0.0001 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -180.0 estimate D2E/DX2 ! ! D5 D(1,2,5,7) 0.0004 estimate D2E/DX2 ! ! D6 D(1,2,5,8) -179.9997 estimate D2E/DX2 ! ! D7 D(6,2,5,7) -179.9995 estimate D2E/DX2 ! ! D8 D(6,2,5,8) 0.0004 estimate D2E/DX2 ! ! D9 D(2,5,7,9) 180.0 estimate D2E/DX2 ! ! D10 D(2,5,7,10) 0.0 estimate D2E/DX2 ! ! D11 D(8,5,7,9) 0.0001 estimate D2E/DX2 ! ! D12 D(8,5,7,10) -179.9999 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 1.527222 -0.499075 -0.000001 2 6 0 0.739251 0.559839 0.000001 3 1 0 2.595138 -0.397736 0.000002 4 1 0 1.147851 -1.502985 -0.000006 5 6 0 -0.739251 0.559839 -0.000002 6 1 0 1.189213 1.536141 0.000006 7 6 0 -1.527222 -0.499075 0.000001 8 1 0 -1.189213 1.536141 -0.000005 9 1 0 -2.595138 -0.397736 -0.000001 10 1 0 -1.147851 -1.502985 0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319923 0.000000 3 H 1.072713 2.088365 0.000000 4 H 1.073200 2.102902 1.821048 0.000000 5 C 2.501639 1.478502 3.469164 2.795782 0.000000 6 H 2.063093 1.075003 2.390921 3.039407 2.161513 7 C 3.054444 2.501639 4.123605 2.857245 1.319923 8 H 3.394278 2.161513 4.249846 3.833817 1.075003 9 H 4.123605 3.469164 5.190276 3.902761 2.088365 10 H 2.857245 2.795782 3.902761 2.295702 2.102902 6 7 8 9 10 6 H 0.000000 7 C 3.394278 0.000000 8 H 2.378426 2.063093 0.000000 9 H 4.249846 1.072713 2.390921 0.000000 10 H 3.833817 1.073200 3.039407 1.821048 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.527222 -0.499075 -0.000001 2 6 0 0.739251 0.559839 0.000001 3 1 0 2.595138 -0.397736 0.000002 4 1 0 1.147851 -1.502985 -0.000006 5 6 0 -0.739251 0.559839 -0.000002 6 1 0 1.189213 1.536141 0.000006 7 6 0 -1.527222 -0.499075 0.000001 8 1 0 -1.189213 1.536141 -0.000005 9 1 0 -2.595138 -0.397736 -0.000001 10 1 0 -1.147851 -1.502985 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8601432 5.7315589 4.5409557 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.4963138761 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 72 RedAO= T EigKep= 2.65D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 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 canonical form, NReq=4383602. 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) = -155.984234773 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) (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) 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 2.55984 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 0.664578 0.365770 0.365408 -0.037694 -0.060564 2 C 0.664578 4.740300 -0.020086 -0.030536 0.446821 0.366069 3 H 0.365770 -0.020086 0.560298 -0.044957 0.004839 -0.009158 4 H 0.365408 -0.030536 -0.044957 0.567789 -0.014325 0.006629 5 C -0.037694 0.446821 0.004839 -0.014325 4.740300 -0.044870 6 H -0.060564 0.366069 -0.009158 0.006629 -0.044870 0.616176 7 C -0.023481 -0.037694 0.000101 0.005838 0.664578 0.007018 8 H 0.007018 -0.044870 -0.000185 0.000031 0.366069 -0.007049 9 H 0.000101 0.004839 0.000002 -0.000124 -0.020086 -0.000185 10 H 0.005838 -0.014325 -0.000124 0.003770 -0.030536 0.000031 7 8 9 10 1 C -0.023481 0.007018 0.000101 0.005838 2 C -0.037694 -0.044870 0.004839 -0.014325 3 H 0.000101 -0.000185 0.000002 -0.000124 4 H 0.005838 0.000031 -0.000124 0.003770 5 C 0.664578 0.366069 -0.020086 -0.030536 6 H 0.007018 -0.007049 -0.000185 0.000031 7 C 5.047812 -0.060564 0.365770 0.365408 8 H -0.060564 0.616176 -0.009158 0.006629 9 H 0.365770 -0.009158 0.560298 -0.044957 10 H 0.365408 0.006629 -0.044957 0.567789 Mulliken charges: 1 1 C -0.334785 2 C -0.075095 3 H 0.143500 4 H 0.140477 5 C -0.075095 6 H 0.125903 7 C -0.334785 8 H 0.125903 9 H 0.143500 10 H 0.140477 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050808 2 C 0.050808 5 C 0.050808 7 C -0.050808 Electronic spatial extent (au): = 303.3989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0925 Z= 0.0000 Tot= 0.0925 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.7647 YY= -22.4269 ZZ= -27.7056 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5344 YY= 1.8722 ZZ= -3.4066 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.3511 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0940 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.1999 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -259.4282 YYYY= -93.8061 ZZZZ= -28.5656 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -62.6896 XXZZ= -57.6411 YYZZ= -22.5300 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.054963138761D+02 E-N=-5.716212421027D+02 KE= 1.546182015234D+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 0.009150439 -0.009640081 -0.000000051 2 6 -0.020458178 0.009177406 0.000000043 3 1 0.009796663 0.000760814 0.000000044 4 1 -0.003593555 -0.009579074 -0.000000071 5 6 0.020458178 0.009177406 0.000000099 6 1 0.004528228 0.009280935 0.000000009 7 6 -0.009150439 -0.009640081 0.000000019 8 1 -0.004528228 0.009280935 -0.000000099 9 1 -0.009796663 0.000760814 -0.000000029 10 1 0.003593555 -0.009579074 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.020458178 RMS 0.008112911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023974081 RMS 0.007335262 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 0.61951 0.61951 RFO step: Lambda=-3.55015234D-03 EMin= 1.05032477D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02532893 RMS(Int)= 0.00004451 Iteration 2 RMS(Cart)= 0.00016270 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49429 0.02397 0.00000 0.03848 0.03848 2.53277 R2 2.02713 0.00982 0.00000 0.02638 0.02638 2.05351 R3 2.02805 0.01023 0.00000 0.02751 0.02751 2.05557 R4 2.79396 -0.00058 0.00000 -0.00164 -0.00164 2.79232 R5 2.03146 0.01032 0.00000 0.02793 0.02793 2.05939 R6 2.49429 0.02397 0.00000 0.03848 0.03848 2.53277 R7 2.03146 0.01032 0.00000 0.02793 0.02793 2.05939 R8 2.02713 0.00982 0.00000 0.02638 0.02638 2.05351 R9 2.02805 0.01023 0.00000 0.02751 0.02751 2.05557 A1 2.11592 0.00021 0.00000 0.00129 0.00129 2.11721 A2 2.14055 -0.00008 0.00000 -0.00049 -0.00049 2.14006 A3 2.02671 -0.00013 0.00000 -0.00080 -0.00080 2.02592 A4 2.21053 0.00181 0.00000 0.00810 0.00810 2.21863 A5 2.06999 -0.00114 0.00000 -0.00546 -0.00546 2.06453 A6 2.00266 -0.00067 0.00000 -0.00263 -0.00263 2.00003 A7 2.21053 0.00181 0.00000 0.00810 0.00810 2.21863 A8 2.00266 -0.00067 0.00000 -0.00263 -0.00263 2.00003 A9 2.06999 -0.00114 0.00000 -0.00546 -0.00546 2.06453 A10 2.11592 0.00021 0.00000 0.00129 0.00129 2.11721 A11 2.14055 -0.00008 0.00000 -0.00049 -0.00049 2.14006 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D7 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 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=-1.788637D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.547625 -0.504361 -0.000001 2 6 0 0.738816 0.564372 0.000002 3 1 0 2.628714 -0.394337 0.000002 4 1 0 1.170860 -1.524787 -0.000007 5 6 0 -0.738816 0.564372 -0.000001 6 1 0 1.192356 1.555298 0.000007 7 6 0 -1.547625 -0.504361 0.000002 8 1 0 -1.192356 1.555298 -0.000006 9 1 0 -2.628714 -0.394337 -0.000002 10 1 0 -1.170860 -1.524787 0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340285 0.000000 3 H 1.086673 2.119159 0.000000 4 H 1.087760 2.133366 1.844792 0.000000 5 C 2.523887 1.477633 3.501340 2.830451 0.000000 6 H 2.090074 1.089785 2.421611 3.080160 2.170567 7 C 3.095250 2.523887 4.177788 2.903693 1.340285 8 H 3.427783 2.170567 4.289714 3.882230 1.089785 9 H 4.177788 3.501340 5.257427 3.964174 2.119159 10 H 2.903693 2.830451 3.964174 2.341720 2.133366 6 7 8 9 10 6 H 0.000000 7 C 3.427783 0.000000 8 H 2.384712 2.090074 0.000000 9 H 4.289714 1.086673 2.421611 0.000000 10 H 3.882230 1.087760 3.080160 1.844792 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.547625 -0.504111 -0.000001 2 6 0 0.738816 0.564623 0.000002 3 1 0 2.628714 -0.394086 0.000002 4 1 0 1.170860 -1.524537 -0.000007 5 6 0 -0.738816 0.564623 -0.000002 6 1 0 1.192356 1.555548 0.000006 7 6 0 -1.547625 -0.504111 0.000001 8 1 0 -1.192356 1.555548 -0.000006 9 1 0 -2.628714 -0.394086 -0.000002 10 1 0 -1.170860 -1.524537 0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4000285 5.6065251 4.4426178 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.3216894244 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 72 RedAO= T EigKep= 2.90D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\CISBUTADIENE_OPT_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-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 canonical form, NReq=4383602. 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=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 0.000420116 0.000348654 -0.000000023 2 6 -0.003484515 -0.000709535 -0.000000003 3 1 -0.000528388 0.000310174 0.000000009 4 1 -0.000217890 0.000475506 0.000000001 5 6 0.003484515 -0.000709535 -0.000000009 6 1 0.000463373 -0.000424798 0.000000015 7 6 -0.000420116 0.000348654 -0.000000004 8 1 -0.000463373 -0.000424798 -0.000000002 9 1 0.000528388 0.000310174 0.000000002 10 1 0.000217890 0.000475506 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.003484515 RMS 0.000965660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003347304 RMS 0.000717762 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 0.61951 0.64383 RFO step: Lambda=-4.56761153D-05 EMin= 1.05032477D-02 Quartic linear search produced a step of -0.03625. Iteration 1 RMS(Cart)= 0.00281412 RMS(Int)= 0.00000319 Iteration 2 RMS(Cart)= 0.00000358 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53277 -0.00110 -0.00139 0.00013 -0.00126 2.53151 R2 2.05351 -0.00049 -0.00096 -0.00005 -0.00100 2.05251 R3 2.05557 -0.00037 -0.00100 0.00033 -0.00067 2.05490 R4 2.79232 -0.00335 0.00006 -0.00936 -0.00930 2.78302 R5 2.05939 -0.00019 -0.00101 0.00081 -0.00020 2.05919 R6 2.53277 -0.00110 -0.00139 0.00013 -0.00126 2.53151 R7 2.05939 -0.00019 -0.00101 0.00081 -0.00020 2.05919 R8 2.05351 -0.00049 -0.00096 -0.00005 -0.00100 2.05251 R9 2.05557 -0.00037 -0.00100 0.00033 -0.00067 2.05490 A1 2.11721 -0.00024 -0.00005 -0.00140 -0.00145 2.11576 A2 2.14006 -0.00026 0.00002 -0.00158 -0.00156 2.13850 A3 2.02592 0.00050 0.00003 0.00298 0.00301 2.02892 A4 2.21863 0.00030 -0.00029 0.00167 0.00137 2.22000 A5 2.06453 -0.00076 0.00020 -0.00461 -0.00441 2.06012 A6 2.00003 0.00047 0.00010 0.00294 0.00303 2.00306 A7 2.21863 0.00030 -0.00029 0.00167 0.00137 2.22000 A8 2.00003 0.00047 0.00010 0.00294 0.00303 2.00306 A9 2.06453 -0.00076 0.00020 -0.00461 -0.00441 2.06012 A10 2.11721 -0.00024 -0.00005 -0.00140 -0.00145 2.11576 A11 2.14006 -0.00026 0.00002 -0.00158 -0.00156 2.13850 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D6 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D7 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 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=-2.514282D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.546229 -0.504088 -0.000002 2 6 0 0.736355 0.563001 0.000002 3 1 0 2.626475 -0.391064 0.000002 4 1 0 1.169400 -1.524114 -0.000009 5 6 0 -0.736355 0.563001 -0.000002 6 1 0 1.192854 1.552448 0.000008 7 6 0 -1.546229 -0.504088 0.000002 8 1 0 -1.192854 1.552448 -0.000007 9 1 0 -2.626475 -0.391064 -0.000002 10 1 0 -1.169400 -1.524114 0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339617 0.000000 3 H 1.086143 2.117261 0.000000 4 H 1.087406 2.131566 1.845771 0.000000 5 C 2.519696 1.472710 3.495550 2.826296 0.000000 6 H 2.086676 1.089677 2.415059 3.076651 2.168145 7 C 3.092458 2.519696 4.174234 2.900878 1.339617 8 H 3.425188 2.168145 4.285383 3.878850 1.089677 9 H 4.174234 3.495550 5.252950 3.961372 2.117261 10 H 2.900878 2.826296 3.961372 2.338799 2.131566 6 7 8 9 10 6 H 0.000000 7 C 3.425188 0.000000 8 H 2.385707 2.086676 0.000000 9 H 4.285383 1.086143 2.415059 0.000000 10 H 3.878850 1.087406 3.076651 1.845771 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.546229 -0.503471 -0.000002 2 6 0 0.736355 0.563618 0.000002 3 1 0 2.626475 -0.390447 0.000002 4 1 0 1.169400 -1.523497 -0.000009 5 6 0 -0.736355 0.563618 -0.000002 6 1 0 1.192854 1.553065 0.000008 7 6 0 -1.546229 -0.503471 0.000002 8 1 0 -1.192854 1.553065 -0.000007 9 1 0 -2.626475 -0.390447 -0.000002 10 1 0 -1.169400 -1.523497 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4638984 5.6201811 4.4539448 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4417036556 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 72 RedAO= T EigKep= 2.87D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\CISBUTADIENE_OPT_631g.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=4383602. 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=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 0.000473052 -0.000232130 -0.000000017 2 6 -0.001000366 0.000140870 0.000000012 3 1 -0.000191006 0.000087986 0.000000006 4 1 -0.000022832 0.000140794 -0.000000010 5 6 0.001000366 0.000140870 -0.000000002 6 1 0.000202269 -0.000137519 0.000000010 7 6 -0.000473052 -0.000232130 0.000000022 8 1 -0.000202269 -0.000137519 -0.000000017 9 1 0.000191006 0.000087986 -0.000000008 10 1 0.000022832 0.000140794 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.001000366 RMS 0.000307965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000538883 RMS 0.000164831 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 4.0351D-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 0.61951 0.66792 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.13918400D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27573 -0.27573 Iteration 1 RMS(Cart)= 0.00193488 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53151 0.00016 -0.00035 0.00078 0.00043 2.53194 R2 2.05251 -0.00018 -0.00028 -0.00030 -0.00057 2.05194 R3 2.05490 -0.00012 -0.00018 -0.00017 -0.00036 2.05454 R4 2.78302 -0.00054 -0.00256 0.00016 -0.00241 2.78061 R5 2.05919 -0.00004 -0.00006 0.00001 -0.00004 2.05915 R6 2.53151 0.00016 -0.00035 0.00078 0.00043 2.53194 R7 2.05919 -0.00004 -0.00006 0.00001 -0.00004 2.05915 R8 2.05251 -0.00018 -0.00028 -0.00030 -0.00057 2.05194 R9 2.05490 -0.00012 -0.00018 -0.00017 -0.00036 2.05454 A1 2.11576 -0.00010 -0.00040 -0.00045 -0.00085 2.11490 A2 2.13850 -0.00002 -0.00043 0.00018 -0.00025 2.13825 A3 2.02892 0.00012 0.00083 0.00028 0.00111 2.03003 A4 2.22000 0.00023 0.00038 0.00105 0.00143 2.22144 A5 2.06012 -0.00036 -0.00122 -0.00167 -0.00288 2.05724 A6 2.00306 0.00013 0.00084 0.00061 0.00145 2.00451 A7 2.22000 0.00023 0.00038 0.00105 0.00143 2.22144 A8 2.00306 0.00013 0.00084 0.00061 0.00145 2.00451 A9 2.06012 -0.00036 -0.00122 -0.00167 -0.00288 2.05724 A10 2.11576 -0.00010 -0.00040 -0.00045 -0.00085 2.11490 A11 2.13850 -0.00002 -0.00043 0.00018 -0.00025 2.13825 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D6 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D7 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 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=-2.662696D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.547259 -0.503994 -0.000002 2 6 0 0.735718 0.562115 0.000002 3 1 0 2.626942 -0.388531 0.000002 4 1 0 1.171701 -1.524286 -0.000011 5 6 0 -0.735718 0.562115 -0.000002 6 1 0 1.193638 1.550880 0.000010 7 6 0 -1.547259 -0.503994 0.000002 8 1 0 -1.193638 1.550880 -0.000009 9 1 0 -2.626942 -0.388531 -0.000002 10 1 0 -1.171701 -1.524286 0.000011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339846 0.000000 3 H 1.085839 2.116709 0.000000 4 H 1.087217 2.131467 1.845987 0.000000 5 C 2.519637 1.471436 3.494454 2.826892 0.000000 6 H 2.085079 1.089654 2.411571 3.075245 2.167965 7 C 3.094518 2.519637 4.175798 2.904090 1.339846 8 H 3.425642 2.167965 4.284641 3.879623 1.089654 9 H 4.175798 3.494454 5.253884 3.964798 2.116709 10 H 2.904090 2.826892 3.964798 2.343401 2.131467 6 7 8 9 10 6 H 0.000000 7 C 3.425642 0.000000 8 H 2.387276 2.085079 0.000000 9 H 4.284641 1.085839 2.411571 0.000000 10 H 3.879623 1.087217 3.075245 1.845987 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.547259 -0.503113 -0.000002 2 6 0 0.735718 0.562996 0.000002 3 1 0 2.626942 -0.387650 0.000002 4 1 0 1.171701 -1.523406 -0.000011 5 6 0 -0.735718 0.562996 -0.000002 6 1 0 1.193638 1.551761 0.000010 7 6 0 -1.547259 -0.503113 0.000002 8 1 0 -1.193638 1.551761 -0.000009 9 1 0 -2.626942 -0.387650 -0.000002 10 1 0 -1.171701 -1.523406 0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4990451 5.6155880 4.4525691 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4473020496 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 72 RedAO= T EigKep= 2.87D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\CISBUTADIENE_OPT_631g.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=4383602. 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=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 0.000008520 -0.000088791 -0.000000025 2 6 -0.000027876 0.000078442 0.000000014 3 1 0.000002087 0.000021399 0.000000008 4 1 -0.000000891 -0.000016677 -0.000000010 5 6 0.000027876 0.000078442 -0.000000018 6 1 -0.000002463 0.000005627 0.000000019 7 6 -0.000008520 -0.000088791 0.000000022 8 1 0.000002463 0.000005627 -0.000000015 9 1 -0.000002087 0.000021399 -0.000000007 10 1 0.000000891 -0.000016677 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088791 RMS 0.000032317 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 0.61951 0.65294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.06249653D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99324 0.00792 -0.00116 Iteration 1 RMS(Cart)= 0.00013979 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53194 0.00007 0.00000 0.00012 0.00012 2.53206 R2 2.05194 0.00000 0.00000 0.00000 0.00000 2.05194 R3 2.05454 0.00002 0.00000 0.00004 0.00004 2.05458 R4 2.78061 -0.00002 0.00001 -0.00010 -0.00009 2.78052 R5 2.05915 0.00000 0.00000 0.00001 0.00001 2.05916 R6 2.53194 0.00007 0.00000 0.00012 0.00012 2.53206 R7 2.05915 0.00000 0.00000 0.00001 0.00001 2.05916 R8 2.05194 0.00000 0.00000 0.00000 0.00000 2.05194 R9 2.05454 0.00002 0.00000 0.00004 0.00004 2.05458 A1 2.11490 -0.00003 0.00000 -0.00021 -0.00021 2.11469 A2 2.13825 0.00002 0.00000 0.00013 0.00013 2.13838 A3 2.03003 0.00001 0.00000 0.00009 0.00008 2.03011 A4 2.22144 -0.00003 -0.00001 -0.00013 -0.00014 2.22130 A5 2.05724 0.00002 0.00001 0.00006 0.00007 2.05731 A6 2.00451 0.00001 -0.00001 0.00007 0.00007 2.00458 A7 2.22144 -0.00003 -0.00001 -0.00013 -0.00014 2.22130 A8 2.00451 0.00001 -0.00001 0.00007 0.00007 2.00458 A9 2.05724 0.00002 0.00001 0.00006 0.00007 2.05731 A10 2.11490 -0.00003 0.00000 -0.00021 -0.00021 2.11469 A11 2.13825 0.00002 0.00000 0.00013 0.00013 2.13838 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D6 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D7 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 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=-2.787167D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3398 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0858 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0872 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4714 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0897 -DE/DX = 0.0 ! ! R6 R(5,7) 1.3398 -DE/DX = 0.0001 ! ! R7 R(5,8) 1.0897 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0858 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.1749 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.5128 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.3122 -DE/DX = 0.0 ! ! A4 A(1,2,5) 127.279 -DE/DX = 0.0 ! ! A5 A(1,2,6) 117.871 -DE/DX = 0.0 ! ! A6 A(5,2,6) 114.85 -DE/DX = 0.0 ! ! A7 A(2,5,7) 127.279 -DE/DX = 0.0 ! ! A8 A(2,5,8) 114.85 -DE/DX = 0.0 ! ! A9 A(7,5,8) 117.871 -DE/DX = 0.0 ! ! A10 A(5,7,9) 121.1749 -DE/DX = 0.0 ! ! A11 A(5,7,10) 122.5128 -DE/DX = 0.0 ! ! A12 A(9,7,10) 116.3122 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0001 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.0001 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -179.9999 -DE/DX = 0.0 ! ! D5 D(1,2,5,7) 0.0008 -DE/DX = 0.0 ! ! D6 D(1,2,5,8) -179.9993 -DE/DX = 0.0 ! ! D7 D(6,2,5,7) -179.9993 -DE/DX = 0.0 ! ! D8 D(6,2,5,8) 0.0007 -DE/DX = 0.0 ! ! D9 D(2,5,7,9) -180.0 -DE/DX = 0.0 ! ! D10 D(2,5,7,10) 0.0001 -DE/DX = 0.0 ! ! D11 D(8,5,7,9) 0.0001 -DE/DX = 0.0 ! ! D12 D(8,5,7,10) -179.9999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.547259 -0.503994 -0.000002 2 6 0 0.735718 0.562115 0.000002 3 1 0 2.626942 -0.388531 0.000002 4 1 0 1.171701 -1.524286 -0.000011 5 6 0 -0.735718 0.562115 -0.000002 6 1 0 1.193638 1.550880 0.000010 7 6 0 -1.547259 -0.503994 0.000002 8 1 0 -1.193638 1.550880 -0.000009 9 1 0 -2.626942 -0.388531 -0.000002 10 1 0 -1.171701 -1.524286 0.000011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339846 0.000000 3 H 1.085839 2.116709 0.000000 4 H 1.087217 2.131467 1.845987 0.000000 5 C 2.519637 1.471436 3.494454 2.826892 0.000000 6 H 2.085079 1.089654 2.411571 3.075245 2.167965 7 C 3.094518 2.519637 4.175798 2.904090 1.339846 8 H 3.425642 2.167965 4.284641 3.879623 1.089654 9 H 4.175798 3.494454 5.253884 3.964798 2.116709 10 H 2.904090 2.826892 3.964798 2.343401 2.131467 6 7 8 9 10 6 H 0.000000 7 C 3.425642 0.000000 8 H 2.387276 2.085079 0.000000 9 H 4.284641 1.085839 2.411571 0.000000 10 H 3.879623 1.087217 3.075245 1.845987 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.547259 -0.503113 -0.000002 2 6 0 0.735718 0.562996 0.000002 3 1 0 2.626942 -0.387650 0.000002 4 1 0 1.171701 -1.523406 -0.000011 5 6 0 -0.735718 0.562996 -0.000002 6 1 0 1.193638 1.551761 0.000010 7 6 0 -1.547259 -0.503113 0.000002 8 1 0 -1.193638 1.551761 -0.000009 9 1 0 -2.626942 -0.387650 -0.000002 10 1 0 -1.171701 -1.523406 0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4990451 5.6155880 4.4525691 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) 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 0.653723 0.364745 0.364833 -0.038766 -0.057751 2 C 0.653723 4.752955 -0.020402 -0.030984 0.448128 0.364297 3 H 0.364745 -0.020402 0.558527 -0.043086 0.004446 -0.008385 4 H 0.364833 -0.030984 -0.043086 0.566536 -0.012448 0.006023 5 C -0.038766 0.448128 0.004446 -0.012448 4.752955 -0.043433 6 H -0.057751 0.364297 -0.008385 0.006023 -0.043433 0.612925 7 C -0.021260 -0.038766 0.000081 0.005190 0.653723 0.006463 8 H 0.006463 -0.043433 -0.000167 0.000017 0.364297 -0.006892 9 H 0.000081 0.004446 0.000001 -0.000102 -0.020402 -0.000167 10 H 0.005190 -0.012448 -0.000102 0.003278 -0.030984 0.000017 7 8 9 10 1 C -0.021260 0.006463 0.000081 0.005190 2 C -0.038766 -0.043433 0.004446 -0.012448 3 H 0.000081 -0.000167 0.000001 -0.000102 4 H 0.005190 0.000017 -0.000102 0.003278 5 C 0.653723 0.364297 -0.020402 -0.030984 6 H 0.006463 -0.006892 -0.000167 0.000017 7 C 5.057213 -0.057751 0.364745 0.364833 8 H -0.057751 0.612925 -0.008385 0.006023 9 H 0.364745 -0.008385 0.558527 -0.043086 10 H 0.364833 0.006023 -0.043086 0.566536 Mulliken charges: 1 1 C -0.334471 2 C -0.077517 3 H 0.144342 4 H 0.140744 5 C -0.077517 6 H 0.126902 7 C -0.334471 8 H 0.126902 9 H 0.144342 10 H 0.140744 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049385 2 C 0.049385 5 C 0.049385 7 C -0.049385 Electronic spatial extent (au): = 308.6755 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0852 Z= 0.0000 Tot= 0.0852 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.7334 YY= -22.4621 ZZ= -27.9018 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6323 YY= 1.9037 ZZ= -3.5360 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.2934 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.1125 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.2104 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -264.2446 YYYY= -95.2171 ZZZZ= -28.9108 XXXY= 0.0000 XXXZ= 0.0002 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.1227 XXZZ= -59.1353 YYZZ= -22.9982 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.044473020496D+02 E-N=-5.693448124742D+02 KE= 1.543944449026D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RB3LYP|6-31G(d)|C4H6|ML4111|17-Mar -2014|0||# opt b3lyp/6-31g(d) geom=connectivity||cisbutadiene_opt||0,1 |C,1.547259189,-0.5039938667,-0.0000021635|C,0.7357178691,0.5621152657 ,0.0000024708|H,2.6269420415,-0.3885310335,0.0000024877|H,1.1717005014 ,-1.5242863355,-0.0000111923|C,-0.7357178691,0.5621152657,-0.000002145 1|H,1.1936382068,1.55087997,0.0000097545|C,-1.547259189,-0.5039938667, 0.0000023354|H,-1.1936382068,1.55087997,-0.0000093831|H,-2.6269420415, -0.3885310335,-0.0000023755|H,-1.1717005014,-1.5242863355,0.0000112112 ||Version=EM64W-G09RevD.01|State=1-A|HF=-155.9859496|RMSD=4.428e-009|R MSF=3.232e-005|Dipole=0.,0.0335034,0.|Quadrupole=1.2135993,1.4153304,- 2.6289297,0.,0.0000123,0.0000002|PG=C01 [X(C4H6)]||@ I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND. -- LINUS OF PEANUTS Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 17 15:25:40 2014.