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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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 08-Mar-2013 ****************************************** %chk=G:\computational labs\module 3\diels alder\rl_13butadieneopt2.chk -------------------------------------- # 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=15/3(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=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- butadiene optimization ---------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0. -0.73925 0.55984 C 0. -1.52722 -0.49908 H 0. -1.18921 1.53614 H 0. -2.59514 -0.39774 H 0. -1.14785 -1.50299 C 0. 0.73925 0.55984 C 0. 1.52722 -0.49908 H 0. 1.18921 1.53614 H 0. 2.59514 -0.39774 H 0. 1.14785 -1.50299 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) 1.075 estimate D2E/DX2 ! ! R3 R(1,6) 1.4785 estimate D2E/DX2 ! ! R4 R(2,4) 1.0727 estimate D2E/DX2 ! ! R5 R(2,5) 1.0732 estimate D2E/DX2 ! ! R6 R(6,7) 1.3199 estimate D2E/DX2 ! ! R7 R(6,8) 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) 118.6017 estimate D2E/DX2 ! ! A2 A(2,1,6) 126.6541 estimate D2E/DX2 ! ! A3 A(3,1,6) 114.7442 estimate D2E/DX2 ! ! A4 A(1,2,4) 121.2333 estimate D2E/DX2 ! ! A5 A(1,2,5) 122.6447 estimate D2E/DX2 ! ! A6 A(4,2,5) 116.1221 estimate D2E/DX2 ! ! A7 A(1,6,7) 126.6541 estimate D2E/DX2 ! ! A8 A(1,6,8) 114.7442 estimate D2E/DX2 ! ! A9 A(7,6,8) 118.6017 estimate D2E/DX2 ! ! A10 A(6,7,9) 121.2333 estimate D2E/DX2 ! ! A11 A(6,7,10) 122.6447 estimate D2E/DX2 ! ! A12 A(9,7,10) 116.1221 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,4) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,2,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 180.0 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 180.0 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 0.0 estimate D2E/DX2 ! ! D9 D(1,6,7,9) 180.0 estimate D2E/DX2 ! ! D10 D(1,6,7,10) 0.0 estimate D2E/DX2 ! ! D11 D(8,6,7,9) 0.0 estimate D2E/DX2 ! ! D12 D(8,6,7,10) 180.0 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 0.000000 -0.739251 0.559839 2 6 0 0.000000 -1.527222 -0.499075 3 1 0 0.000000 -1.189213 1.536141 4 1 0 0.000000 -2.595138 -0.397736 5 1 0 0.000000 -1.147851 -1.502985 6 6 0 0.000000 0.739251 0.559839 7 6 0 0.000000 1.527222 -0.499075 8 1 0 0.000000 1.189213 1.536141 9 1 0 0.000000 2.595138 -0.397736 10 1 0 0.000000 1.147851 -1.502985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319923 0.000000 3 H 1.075003 2.063094 0.000000 4 H 2.088364 1.072713 2.390922 0.000000 5 H 2.102902 1.073200 3.039408 1.821048 0.000000 6 C 1.478502 2.501639 2.161514 3.469164 2.795782 7 C 2.501639 3.054444 3.394279 4.123605 2.857246 8 H 2.161514 3.394279 2.378426 4.249846 3.833818 9 H 3.469164 4.123605 4.249846 5.190275 3.902761 10 H 2.795782 2.857246 3.833818 3.902761 2.295702 6 7 8 9 10 6 C 0.000000 7 C 1.319923 0.000000 8 H 1.075003 2.063094 0.000000 9 H 2.088364 1.072713 2.390922 0.000000 10 H 2.102902 1.073200 3.039408 1.821048 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.739251 0.559839 2 6 0 0.000000 1.527222 -0.499075 3 1 0 0.000000 1.189213 1.536141 4 1 0 0.000000 2.595138 -0.397736 5 1 0 0.000000 1.147851 -1.502985 6 6 0 0.000000 -0.739251 0.559839 7 6 0 0.000000 -1.527222 -0.499075 8 1 0 0.000000 -1.189213 1.536141 9 1 0 0.000000 -2.595138 -0.397736 10 1 0 0.000000 -1.147851 -1.502985 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8601377 5.7315582 4.5409550 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.4963056338 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 28 8 8 28 NBsUse= 72 1.00D-06 NBFU= 28 8 8 28 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B1) (B1) (A2) (B2) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. 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. Keep R1 ints in memory in canonical form, NReq=4464998. 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 Convg = 0.1431D-08 -V/T = 2.0088 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B1) (B1) (B2) (A2) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. 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 4.740300 0.664577 0.366069 -0.020086 -0.030536 0.446821 2 C 0.664577 5.047812 -0.060564 0.365770 0.365408 -0.037694 3 H 0.366069 -0.060564 0.616176 -0.009158 0.006629 -0.044870 4 H -0.020086 0.365770 -0.009158 0.560298 -0.044957 0.004839 5 H -0.030536 0.365408 0.006629 -0.044957 0.567789 -0.014325 6 C 0.446821 -0.037694 -0.044870 0.004839 -0.014325 4.740300 7 C -0.037694 -0.023481 0.007018 0.000101 0.005838 0.664577 8 H -0.044870 0.007018 -0.007049 -0.000185 0.000031 0.366069 9 H 0.004839 0.000101 -0.000185 0.000002 -0.000124 -0.020086 10 H -0.014325 0.005838 0.000031 -0.000124 0.003770 -0.030536 7 8 9 10 1 C -0.037694 -0.044870 0.004839 -0.014325 2 C -0.023481 0.007018 0.000101 0.005838 3 H 0.007018 -0.007049 -0.000185 0.000031 4 H 0.000101 -0.000185 0.000002 -0.000124 5 H 0.005838 0.000031 -0.000124 0.003770 6 C 0.664577 0.366069 -0.020086 -0.030536 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 atomic charges: 1 1 C -0.075095 2 C -0.334785 3 H 0.125903 4 H 0.143500 5 H 0.140477 6 C -0.075095 7 C -0.334785 8 H 0.125903 9 H 0.143500 10 H 0.140477 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050808 2 C -0.050808 6 C 0.050808 7 C -0.050808 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 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= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.5656 YYYY= -259.4282 ZZZZ= -93.8061 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 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= 1.054963056338D+02 E-N=-5.716212243701D+02 KE= 1.546181999664D+02 Symmetry A1 KE= 7.622502205142D+01 Symmetry A2 KE= 2.272988641007D+00 Symmetry B1 KE= 1.973742988843D+00 Symmetry B2 KE= 7.414644628518D+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 0.000000000 0.020457960 0.009177582 2 6 0.000000000 -0.009149990 -0.009640056 3 1 0.000000000 -0.004528077 0.009280607 4 1 0.000000000 -0.009796968 0.000760847 5 1 0.000000000 0.003593524 -0.009578980 6 6 0.000000000 -0.020457960 0.009177582 7 6 0.000000000 0.009149990 -0.009640056 8 1 0.000000000 0.004528077 0.009280607 9 1 0.000000000 0.009796968 0.000760847 10 1 0.000000000 -0.003593524 -0.009578980 ------------------------------------------------------------------- Cartesian Forces: Max 0.020457960 RMS 0.008112838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023973893 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=-3.55010646D-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 2.98D-13 for atom 4. 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 2.03146 0.01032 0.00000 0.02793 0.02793 2.05939 R3 2.79396 -0.00058 0.00000 -0.00164 -0.00164 2.79232 R4 2.02713 0.00983 0.00000 0.02638 0.02638 2.05351 R5 2.02805 0.01023 0.00000 0.02751 0.02751 2.05557 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 0.00983 0.00000 0.02638 0.02638 2.05351 R9 2.02805 0.01023 0.00000 0.02751 0.02751 2.05557 A1 2.06999 -0.00114 0.00000 -0.00546 -0.00546 2.06453 A2 2.21053 0.00181 0.00000 0.00810 0.00810 2.21863 A3 2.00266 -0.00067 0.00000 -0.00263 -0.00263 2.00003 A4 2.11592 0.00021 0.00000 0.00129 0.00129 2.11721 A5 2.14055 -0.00008 0.00000 -0.00049 -0.00049 2.14006 A6 2.02671 -0.00013 0.00000 -0.00080 -0.00080 2.02592 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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=-1.788614D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.738816 0.564372 2 6 0 0.000000 -1.547625 -0.504362 3 1 0 0.000000 -1.192356 1.555297 4 1 0 0.000000 -2.628714 -0.394337 5 1 0 0.000000 -1.170860 -1.524788 6 6 0 0.000000 0.738816 0.564372 7 6 0 0.000000 1.547625 -0.504362 8 1 0 0.000000 1.192356 1.555297 9 1 0 0.000000 2.628714 -0.394337 10 1 0 0.000000 1.170860 -1.524788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340285 0.000000 3 H 1.089785 2.090074 0.000000 4 H 2.119159 1.086673 2.421610 0.000000 5 H 2.133366 1.087760 3.080160 1.844792 0.000000 6 C 1.477633 2.523887 2.170567 3.501340 2.830451 7 C 2.523887 3.095251 3.427783 4.177788 2.903692 8 H 2.170567 3.427783 2.384712 4.289714 3.882230 9 H 3.501340 4.177788 4.289714 5.257427 3.964174 10 H 2.830451 2.903692 3.882230 3.964174 2.341720 6 7 8 9 10 6 C 0.000000 7 C 1.340285 0.000000 8 H 1.089785 2.090074 0.000000 9 H 2.119159 1.086673 2.421610 0.000000 10 H 2.133366 1.087760 3.080160 1.844792 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.738816 0.564623 2 6 0 0.000000 1.547625 -0.504111 3 1 0 0.000000 1.192356 1.555548 4 1 0 0.000000 2.628714 -0.394086 5 1 0 0.000000 1.170860 -1.524537 6 6 0 0.000000 -0.738816 0.564623 7 6 0 0.000000 -1.547625 -0.504111 8 1 0 0.000000 -1.192356 1.555548 9 1 0 0.000000 -2.628714 -0.394086 10 1 0 0.000000 -1.170860 -1.524537 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4000297 5.6065251 4.4426179 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.3216901190 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 28 8 8 28 NBsUse= 72 1.00D-06 NBFU= 28 8 8 28 Initial guess read from the read-write file. 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 (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B1) (B1) (B2) (A2) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4464998. 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 Convg = 0.9933D-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 0.000000000 0.003484478 -0.000709520 2 6 0.000000000 -0.000420097 0.000348645 3 1 0.000000000 -0.000463368 -0.000424799 4 1 0.000000000 0.000528389 0.000310172 5 1 0.000000000 0.000217878 0.000475503 6 6 0.000000000 -0.003484478 -0.000709520 7 6 0.000000000 0.000420097 0.000348645 8 1 0.000000000 0.000463368 -0.000424799 9 1 0.000000000 -0.000528389 0.000310172 10 1 0.000000000 -0.000217878 0.000475503 ------------------------------------------------------------------- Cartesian Forces: Max 0.003484478 RMS 0.000965649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003347280 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 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=-4.56752781D-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 3.50D-13 for atom 4. 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 2.05939 -0.00019 -0.00101 0.00081 -0.00020 2.05919 R3 2.79232 -0.00335 0.00006 -0.00936 -0.00930 2.78302 R4 2.05351 -0.00049 -0.00096 -0.00005 -0.00100 2.05251 R5 2.05557 -0.00037 -0.00100 0.00033 -0.00067 2.05490 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 2.06453 -0.00076 0.00020 -0.00461 -0.00441 2.06012 A2 2.21863 0.00030 -0.00029 0.00167 0.00137 2.22000 A3 2.00003 0.00047 0.00010 0.00294 0.00303 2.00306 A4 2.11721 -0.00024 -0.00005 -0.00140 -0.00145 2.11576 A5 2.14006 -0.00026 0.00002 -0.00158 -0.00156 2.13850 A6 2.02592 0.00050 0.00003 0.00298 0.00301 2.02892 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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=-2.514240D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.736355 0.563001 2 6 0 0.000000 -1.546229 -0.504088 3 1 0 0.000000 -1.192854 1.552448 4 1 0 0.000000 -2.626475 -0.391064 5 1 0 0.000000 -1.169400 -1.524114 6 6 0 0.000000 0.736355 0.563001 7 6 0 0.000000 1.546229 -0.504088 8 1 0 0.000000 1.192854 1.552448 9 1 0 0.000000 2.626475 -0.391064 10 1 0 0.000000 1.169400 -1.524114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339617 0.000000 3 H 1.089677 2.086676 0.000000 4 H 2.117261 1.086143 2.415059 0.000000 5 H 2.131566 1.087406 3.076651 1.845771 0.000000 6 C 1.472710 2.519696 2.168145 3.495550 2.826296 7 C 2.519696 3.092458 3.425188 4.174234 2.900878 8 H 2.168145 3.425188 2.385707 4.285383 3.878850 9 H 3.495550 4.174234 4.285383 5.252950 3.961372 10 H 2.826296 2.900878 3.878850 3.961372 2.338799 6 7 8 9 10 6 C 0.000000 7 C 1.339617 0.000000 8 H 1.089677 2.086676 0.000000 9 H 2.117261 1.086143 2.415059 0.000000 10 H 2.131566 1.087406 3.076651 1.845771 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.736355 0.563618 2 6 0 0.000000 1.546229 -0.503471 3 1 0 0.000000 1.192854 1.553065 4 1 0 0.000000 2.626475 -0.390447 5 1 0 0.000000 1.169400 -1.523497 6 6 0 0.000000 -0.736355 0.563618 7 6 0 0.000000 -1.546229 -0.503471 8 1 0 0.000000 -1.192854 1.553065 9 1 0 0.000000 -2.626475 -0.390447 10 1 0 0.000000 -1.169400 -1.523497 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4638988 5.6201810 4.4539448 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4417038372 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 28 8 8 28 NBsUse= 72 1.00D-06 NBFU= 28 8 8 28 Initial guess read from the read-write file. 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 (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B1) (B1) (B2) (A2) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) 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. Keep R1 ints in memory in canonical form, NReq=4464998. SCF Done: E(RB3LYP) = -155.985946951 A.U. after 8 cycles Convg = 0.1997D-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 0.000000000 0.001000358 0.000140869 2 6 0.000000000 -0.000473048 -0.000232129 3 1 0.000000000 -0.000202269 -0.000137516 4 1 0.000000000 0.000191007 0.000087985 5 1 0.000000000 0.000022829 0.000140792 6 6 0.000000000 -0.001000358 0.000140869 7 6 0.000000000 0.000473048 -0.000232129 8 1 0.000000000 0.000202269 -0.000137516 9 1 0.000000000 -0.000191007 0.000087985 10 1 0.000000000 -0.000022829 0.000140792 ------------------------------------------------------------------- Cartesian Forces: Max 0.001000358 RMS 0.000307962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000538876 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 Swaping 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 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=-2.13915299D-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 3.41D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53151 0.00016 -0.00035 0.00078 0.00043 2.53194 R2 2.05919 -0.00004 -0.00006 0.00001 -0.00004 2.05915 R3 2.78302 -0.00054 -0.00256 0.00016 -0.00241 2.78061 R4 2.05251 -0.00018 -0.00028 -0.00030 -0.00057 2.05194 R5 2.05490 -0.00012 -0.00018 -0.00017 -0.00036 2.05454 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 2.06012 -0.00036 -0.00122 -0.00167 -0.00288 2.05724 A2 2.22000 0.00023 0.00038 0.00105 0.00143 2.22144 A3 2.00306 0.00013 0.00084 0.00061 0.00145 2.00451 A4 2.11576 -0.00010 -0.00040 -0.00045 -0.00085 2.11490 A5 2.13850 -0.00002 -0.00043 0.00018 -0.00025 2.13825 A6 2.02892 0.00012 0.00083 0.00028 0.00111 2.03003 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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=-2.662658D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.735718 0.562115 2 6 0 0.000000 -1.547259 -0.503994 3 1 0 0.000000 -1.193638 1.550880 4 1 0 0.000000 -2.626942 -0.388531 5 1 0 0.000000 -1.171701 -1.524287 6 6 0 0.000000 0.735718 0.562115 7 6 0 0.000000 1.547259 -0.503994 8 1 0 0.000000 1.193638 1.550880 9 1 0 0.000000 2.626942 -0.388531 10 1 0 0.000000 1.171701 -1.524287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339846 0.000000 3 H 1.089654 2.085079 0.000000 4 H 2.116709 1.085839 2.411571 0.000000 5 H 2.131467 1.087217 3.075245 1.845987 0.000000 6 C 1.471436 2.519637 2.167965 3.494454 2.826892 7 C 2.519637 3.094518 3.425642 4.175798 2.904090 8 H 2.167965 3.425642 2.387276 4.284641 3.879623 9 H 3.494454 4.175798 4.284641 5.253884 3.964798 10 H 2.826892 2.904090 3.879623 3.964798 2.343401 6 7 8 9 10 6 C 0.000000 7 C 1.339846 0.000000 8 H 1.089654 2.085079 0.000000 9 H 2.116709 1.085839 2.411571 0.000000 10 H 2.131467 1.087217 3.075245 1.845987 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.735718 0.562996 2 6 0 0.000000 1.547259 -0.503113 3 1 0 0.000000 1.193638 1.551761 4 1 0 0.000000 2.626942 -0.387650 5 1 0 0.000000 1.171701 -1.523406 6 6 0 0.000000 -0.735718 0.562996 7 6 0 0.000000 -1.547259 -0.503113 8 1 0 0.000000 -1.193638 1.551761 9 1 0 0.000000 -2.626942 -0.387650 10 1 0 0.000000 -1.171701 -1.523406 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4990450 5.6155880 4.4525692 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4473020779 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 28 8 8 28 NBsUse= 72 1.00D-06 NBFU= 28 8 8 28 Initial guess read from the read-write file. 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 (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B1) (B1) (B2) (A2) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) 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. Keep R1 ints in memory in canonical form, NReq=4464998. SCF Done: E(RB3LYP) = -155.985949604 A.U. after 7 cycles Convg = 0.4428D-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 0.000000000 0.000027876 0.000078441 2 6 0.000000000 -0.000008521 -0.000088790 3 1 0.000000000 0.000002463 0.000005628 4 1 0.000000000 -0.000002087 0.000021398 5 1 0.000000000 0.000000891 -0.000016677 6 6 0.000000000 -0.000027876 0.000078441 7 6 0.000000000 0.000008521 -0.000088790 8 1 0.000000000 -0.000002463 0.000005628 9 1 0.000000000 0.000002087 0.000021398 10 1 0.000000000 -0.000000891 -0.000016677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088790 RMS 0.000032316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. 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 Swaping 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 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=-3.06244835D-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 ClnCor: largest displacement from symmetrization is 2.76D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53194 0.00007 0.00000 0.00012 0.00012 2.53206 R2 2.05915 0.00000 0.00000 0.00001 0.00001 2.05916 R3 2.78061 -0.00002 0.00001 -0.00010 -0.00009 2.78052 R4 2.05194 0.00000 0.00000 0.00000 0.00000 2.05194 R5 2.05454 0.00002 0.00000 0.00004 0.00004 2.05458 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 2.05724 0.00002 0.00001 0.00006 0.00007 2.05731 A2 2.22144 -0.00003 -0.00001 -0.00013 -0.00014 2.22130 A3 2.00451 0.00001 -0.00001 0.00007 0.00007 2.00458 A4 2.11490 -0.00003 0.00000 -0.00021 -0.00021 2.11469 A5 2.13825 0.00002 0.00000 0.00013 0.00013 2.13838 A6 2.03003 0.00001 0.00000 0.00009 0.00008 2.03011 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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=-2.787102D-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) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4714 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0858 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0872 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3398 -DE/DX = 0.0001 ! ! R7 R(6,8) 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) 117.871 -DE/DX = 0.0 ! ! A2 A(2,1,6) 127.279 -DE/DX = 0.0 ! ! A3 A(3,1,6) 114.85 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.1749 -DE/DX = 0.0 ! ! A5 A(1,2,5) 122.5128 -DE/DX = 0.0 ! ! A6 A(4,2,5) 116.3122 -DE/DX = 0.0 ! ! A7 A(1,6,7) 127.279 -DE/DX = 0.0 ! ! A8 A(1,6,8) 114.85 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.871 -DE/DX = 0.0 ! ! A10 A(6,7,9) 121.1749 -DE/DX = 0.0 ! ! A11 A(6,7,10) 122.5128 -DE/DX = 0.0 ! ! A12 A(9,7,10) 116.3122 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 180.0 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 0.0 -DE/DX = 0.0 ! ! D9 D(1,6,7,9) 180.0 -DE/DX = 0.0 ! ! D10 D(1,6,7,10) 0.0 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.0 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.735718 0.562115 2 6 0 0.000000 -1.547259 -0.503994 3 1 0 0.000000 -1.193638 1.550880 4 1 0 0.000000 -2.626942 -0.388531 5 1 0 0.000000 -1.171701 -1.524287 6 6 0 0.000000 0.735718 0.562115 7 6 0 0.000000 1.547259 -0.503994 8 1 0 0.000000 1.193638 1.550880 9 1 0 0.000000 2.626942 -0.388531 10 1 0 0.000000 1.171701 -1.524287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339846 0.000000 3 H 1.089654 2.085079 0.000000 4 H 2.116709 1.085839 2.411571 0.000000 5 H 2.131467 1.087217 3.075245 1.845987 0.000000 6 C 1.471436 2.519637 2.167965 3.494454 2.826892 7 C 2.519637 3.094518 3.425642 4.175798 2.904090 8 H 2.167965 3.425642 2.387276 4.284641 3.879623 9 H 3.494454 4.175798 4.284641 5.253884 3.964798 10 H 2.826892 2.904090 3.879623 3.964798 2.343401 6 7 8 9 10 6 C 0.000000 7 C 1.339846 0.000000 8 H 1.089654 2.085079 0.000000 9 H 2.116709 1.085839 2.411571 0.000000 10 H 2.131467 1.087217 3.075245 1.845987 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.735718 0.562996 2 6 0 0.000000 1.547259 -0.503113 3 1 0 0.000000 1.193638 1.551761 4 1 0 0.000000 2.626942 -0.387650 5 1 0 0.000000 1.171701 -1.523406 6 6 0 0.000000 -0.735718 0.562996 7 6 0 0.000000 -1.547259 -0.503113 8 1 0 0.000000 -1.193638 1.551761 9 1 0 0.000000 -2.626942 -0.387650 10 1 0 0.000000 -1.171701 -1.523406 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4990450 5.6155880 4.4525692 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B1) (B1) (B2) (A2) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. 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 4.752955 0.653723 0.364297 -0.020402 -0.030984 0.448128 2 C 0.653723 5.057213 -0.057751 0.364745 0.364833 -0.038766 3 H 0.364297 -0.057751 0.612925 -0.008385 0.006023 -0.043433 4 H -0.020402 0.364745 -0.008385 0.558527 -0.043086 0.004446 5 H -0.030984 0.364833 0.006023 -0.043086 0.566536 -0.012448 6 C 0.448128 -0.038766 -0.043433 0.004446 -0.012448 4.752955 7 C -0.038766 -0.021260 0.006463 0.000081 0.005190 0.653723 8 H -0.043433 0.006463 -0.006892 -0.000167 0.000017 0.364297 9 H 0.004446 0.000081 -0.000167 0.000001 -0.000102 -0.020402 10 H -0.012448 0.005190 0.000017 -0.000102 0.003278 -0.030984 7 8 9 10 1 C -0.038766 -0.043433 0.004446 -0.012448 2 C -0.021260 0.006463 0.000081 0.005190 3 H 0.006463 -0.006892 -0.000167 0.000017 4 H 0.000081 -0.000167 0.000001 -0.000102 5 H 0.005190 0.000017 -0.000102 0.003278 6 C 0.653723 0.364297 -0.020402 -0.030984 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 atomic charges: 1 1 C -0.077517 2 C -0.334471 3 H 0.126902 4 H 0.144342 5 H 0.140744 6 C -0.077517 7 C -0.334471 8 H 0.126902 9 H 0.144342 10 H 0.140744 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049385 2 C -0.049385 6 C 0.049385 7 C -0.049385 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 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= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.9108 YYYY= -264.2446 ZZZZ= -95.2171 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 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= 1.044473020779D+02 E-N=-5.693448125329D+02 KE= 1.543944449040D+02 Symmetry A1 KE= 7.614308317011D+01 Symmetry A2 KE= 2.260664020479D+00 Symmetry B1 KE= 1.970373992891D+00 Symmetry B2 KE= 7.402032372056D+01 1|1|UNPC-CHWS-LAP71|FOpt|RB3LYP|6-31G(d)|C4H6|RL1210|08-Mar-2013|0||# opt b3lyp/6-31g(d) geom=connectivity||butadiene optimization||0,1|C,0. ,-0.7357178687,0.5621150374|C,0.,-1.547259186,-0.5039940979|H,0.,-1.19 36382087,1.5508797397|H,0.,-2.6269420388,-0.3885312626|H,0.,-1.1717005 002,-1.5242865666|C,0.,0.7357178687,0.5621150374|C,0.,1.547259186,-0.5 039940979|H,0.,1.1936382087,1.5508797397|H,0.,2.6269420388,-0.38853126 26|H,0.,1.1717005002,-1.5242865666||Version=EM64W-G09RevC.01|State=1-A 1|HF=-155.9859496|RMSD=4.428e-009|RMSF=3.232e-005|Dipole=0.,0.,0.03350 34|Quadrupole=-2.6289297,1.2135993,1.4153304,0.,0.,0.|PG=C02V [SGV(C4H 6)]||@ THE WISE MAN HAS THE POWER TO REASON AWAY WHAT A FOOL BELIEVES. - DOOBIE BROTHERS Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 08 21:21:38 2013.