Entering Link 1 = C:\G09W\l1.exe PID= 4312. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 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 30-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\sl2810\YEAR 3\Computational Labs\MODULE 3\Cis-Butadiene\Op timisation631G.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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.52722 -0.49908 0. H -1.14785 -1.50299 0.00001 H -2.59514 -0.39774 0. C -0.73925 0.55984 0. C 0.73925 0.55984 0. H -1.18921 1.53614 -0.00001 H 1.18921 1.53614 0.00001 C 1.52722 -0.49908 0. 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) 1.0732 estimate D2E/DX2 ! ! R2 R(1,3) 1.0727 estimate D2E/DX2 ! ! R3 R(1,4) 1.3199 estimate D2E/DX2 ! ! R4 R(4,5) 1.4785 estimate D2E/DX2 ! ! R5 R(4,6) 1.075 estimate D2E/DX2 ! ! R6 R(5,7) 1.075 estimate D2E/DX2 ! ! R7 R(5,8) 1.3199 estimate D2E/DX2 ! ! R8 R(8,9) 1.0727 estimate D2E/DX2 ! ! R9 R(8,10) 1.0732 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.1221 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.6447 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.2333 estimate D2E/DX2 ! ! A4 A(1,4,5) 126.6541 estimate D2E/DX2 ! ! A5 A(1,4,6) 118.6017 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.7442 estimate D2E/DX2 ! ! A7 A(4,5,7) 114.7442 estimate D2E/DX2 ! ! A8 A(4,5,8) 126.6541 estimate D2E/DX2 ! ! A9 A(7,5,8) 118.6017 estimate D2E/DX2 ! ! A10 A(5,8,9) 121.2333 estimate D2E/DX2 ! ! A11 A(5,8,10) 122.6447 estimate D2E/DX2 ! ! A12 A(9,8,10) 116.1221 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0001 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -179.9999 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,5,7) -179.9991 estimate D2E/DX2 ! ! D6 D(1,4,5,8) 0.0009 estimate D2E/DX2 ! ! D7 D(6,4,5,7) 0.0009 estimate D2E/DX2 ! ! D8 D(6,4,5,8) -179.9991 estimate D2E/DX2 ! ! D9 D(4,5,8,9) 180.0 estimate D2E/DX2 ! ! D10 D(4,5,8,10) 0.0001 estimate D2E/DX2 ! ! D11 D(7,5,8,9) 0.0 estimate D2E/DX2 ! ! D12 D(7,5,8,10) -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 0.000002 2 1 0 -1.147851 -1.502985 0.000013 3 1 0 -2.595138 -0.397736 -0.000003 4 6 0 -0.739251 0.559839 -0.000003 5 6 0 0.739251 0.559839 0.000003 6 1 0 -1.189213 1.536141 -0.000012 7 1 0 1.189213 1.536141 0.000013 8 6 0 1.527222 -0.499075 -0.000002 9 1 0 2.595138 -0.397736 0.000003 10 1 0 1.147851 -1.502985 -0.000013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073200 0.000000 3 H 1.072713 1.821048 0.000000 4 C 1.319923 2.102902 2.088365 0.000000 5 C 2.501639 2.795782 3.469164 1.478502 0.000000 6 H 2.063093 3.039407 2.390921 1.075003 2.161513 7 H 3.394278 3.833817 4.249846 2.161513 1.075003 8 C 3.054444 2.857245 4.123605 2.501639 1.319923 9 H 4.123605 3.902761 5.190276 3.469164 2.088365 10 H 2.857245 2.295702 3.902761 2.795782 2.102902 6 7 8 9 10 6 H 0.000000 7 H 2.378426 0.000000 8 C 3.394278 2.063093 0.000000 9 H 4.249846 2.390921 1.072713 0.000000 10 H 3.833817 3.039407 1.073200 1.821048 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000008 1.527222 -0.499075 2 1 0 -0.000006 1.147851 -1.502985 3 1 0 0.000020 2.595138 -0.397736 4 6 0 0.000008 0.739251 0.559839 5 6 0 -0.000008 -0.739251 0.559839 6 1 0 0.000020 1.189213 1.536141 7 1 0 -0.000020 -1.189213 1.536141 8 6 0 -0.000008 -1.527222 -0.499075 9 1 0 -0.000020 -2.595138 -0.397736 10 1 0 0.000006 -1.147851 -1.502985 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8601432 5.7315589 4.5409557 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted basis functions of A symmetry. There are 36 symmetry adapted basis functions of B 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 105.4963138752 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= 36 36 NBsUse= 72 1.00D-06 NBFU= 36 36 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 (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. 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=4464942. 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 Convg = 0.1431D-08 -V/T = 2.0088 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18718 -10.18689 -10.17670 -10.17670 -0.80218 Alpha occ. eigenvalues -- -0.72990 -0.61874 -0.52950 -0.49163 -0.43959 Alpha occ. eigenvalues -- -0.41908 -0.36270 -0.34533 -0.31900 -0.23016 Alpha virt. eigenvalues -- -0.02516 0.10009 0.10584 0.11890 0.15665 Alpha virt. eigenvalues -- 0.19827 0.20589 0.21392 0.31359 0.34188 Alpha virt. eigenvalues -- 0.43755 0.46342 0.52561 0.53739 0.58734 Alpha virt. eigenvalues -- 0.59516 0.62655 0.64370 0.68880 0.69486 Alpha virt. eigenvalues -- 0.69992 0.84068 0.86865 0.89123 0.90500 Alpha virt. eigenvalues -- 0.94747 0.96122 1.00019 1.05935 1.08529 Alpha virt. eigenvalues -- 1.19107 1.24786 1.34534 1.45555 1.49106 Alpha virt. eigenvalues -- 1.52409 1.65270 1.75754 1.77579 1.89786 Alpha virt. eigenvalues -- 1.98347 2.02267 2.12141 2.17013 2.24279 Alpha virt. eigenvalues -- 2.27682 2.30039 2.55984 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 0.365408 0.365770 0.664578 -0.037694 -0.060564 2 H 0.365408 0.567789 -0.044957 -0.030536 -0.014325 0.006629 3 H 0.365770 -0.044957 0.560298 -0.020086 0.004839 -0.009158 4 C 0.664578 -0.030536 -0.020086 4.740300 0.446821 0.366069 5 C -0.037694 -0.014325 0.004839 0.446821 4.740300 -0.044870 6 H -0.060564 0.006629 -0.009158 0.366069 -0.044870 0.616176 7 H 0.007018 0.000031 -0.000185 -0.044870 0.366069 -0.007049 8 C -0.023481 0.005838 0.000101 -0.037694 0.664578 0.007018 9 H 0.000101 -0.000124 0.000002 0.004839 -0.020086 -0.000185 10 H 0.005838 0.003770 -0.000124 -0.014325 -0.030536 0.000031 7 8 9 10 1 C 0.007018 -0.023481 0.000101 0.005838 2 H 0.000031 0.005838 -0.000124 0.003770 3 H -0.000185 0.000101 0.000002 -0.000124 4 C -0.044870 -0.037694 0.004839 -0.014325 5 C 0.366069 0.664578 -0.020086 -0.030536 6 H -0.007049 0.007018 -0.000185 0.000031 7 H 0.616176 -0.060564 -0.009158 0.006629 8 C -0.060564 5.047812 0.365770 0.365408 9 H -0.009158 0.365770 0.560298 -0.044957 10 H 0.006629 0.365408 -0.044957 0.567789 Mulliken atomic charges: 1 1 C -0.334785 2 H 0.140477 3 H 0.143500 4 C -0.075095 5 C -0.075095 6 H 0.125903 7 H 0.125903 8 C -0.334785 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 4 C 0.050808 5 C 0.050808 8 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= -0.0009 XXXZ= 0.0000 YYYX= -0.0004 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= -0.0003 N-N= 1.054963138752D+02 E-N=-5.716212421259D+02 KE= 1.546182015311D+02 Symmetry A KE= 7.849801136577D+01 Symmetry B KE= 7.612019016530D+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 -0.009150439 -0.009640081 0.000000141 2 1 0.003593555 -0.009579074 0.000000103 3 1 -0.009796663 0.000760814 -0.000000097 4 6 0.020458178 0.009177406 -0.000000043 5 6 -0.020458178 0.009177406 0.000000043 6 1 -0.004528227 0.009280935 -0.000000089 7 1 0.004528227 0.009280935 0.000000089 8 6 0.009150439 -0.009640081 -0.000000141 9 1 0.009796663 0.000760814 0.000000097 10 1 -0.003593555 -0.009579074 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.020458178 RMS 0.008112911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023974082 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=-3.55015241D-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 ClnCor: largest displacement from symmetrization is 2.11D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02805 0.01023 0.00000 0.02751 0.02751 2.05557 R2 2.02713 0.00982 0.00000 0.02638 0.02638 2.05351 R3 2.49429 0.02397 0.00000 0.03848 0.03848 2.53277 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 2.03146 0.01032 0.00000 0.02793 0.02793 2.05939 R7 2.49429 0.02397 0.00000 0.03848 0.03848 2.53277 R8 2.02713 0.00982 0.00000 0.02638 0.02638 2.05351 R9 2.02805 0.01023 0.00000 0.02751 0.02751 2.05557 A1 2.02671 -0.00013 0.00000 -0.00080 -0.00080 2.02592 A2 2.14055 -0.00008 0.00000 -0.00049 -0.00049 2.14006 A3 2.11592 0.00021 0.00000 0.00129 0.00129 2.11721 A4 2.21053 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 2.00266 -0.00067 0.00000 -0.00263 -0.00263 2.00003 A8 2.21053 0.00181 0.00000 0.00810 0.00810 2.21863 A9 2.06999 -0.00114 0.00000 -0.00546 -0.00546 2.06453 A10 2.11592 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 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D6 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D8 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 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 0.000003 2 1 0 -1.170860 -1.524787 0.000016 3 1 0 -2.628714 -0.394337 -0.000004 4 6 0 -0.738816 0.564372 -0.000003 5 6 0 0.738816 0.564372 0.000003 6 1 0 -1.192356 1.555298 -0.000014 7 1 0 1.192356 1.555298 0.000014 8 6 0 1.547625 -0.504361 -0.000003 9 1 0 2.628714 -0.394337 0.000004 10 1 0 1.170860 -1.524787 -0.000016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087760 0.000000 3 H 1.086673 1.844792 0.000000 4 C 1.340285 2.133366 2.119159 0.000000 5 C 2.523887 2.830451 3.501340 1.477633 0.000000 6 H 2.090074 3.080160 2.421611 1.089785 2.170567 7 H 3.427783 3.882230 4.289714 2.170567 1.089785 8 C 3.095250 2.903693 4.177788 2.523887 1.340285 9 H 4.177788 3.964174 5.257427 3.501340 2.119159 10 H 2.903693 2.341720 3.964174 2.830451 2.133366 6 7 8 9 10 6 H 0.000000 7 H 2.384712 0.000000 8 C 3.427783 2.090074 0.000000 9 H 4.289714 2.421611 1.086673 0.000000 10 H 3.882230 3.080160 1.087760 1.844792 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000009 1.547625 -0.504111 2 1 0 -0.000006 1.170860 -1.524537 3 1 0 0.000024 2.628714 -0.394086 4 6 0 0.000009 0.738816 0.564623 5 6 0 -0.000009 -0.738816 0.564623 6 1 0 0.000023 1.192356 1.555548 7 1 0 -0.000023 -1.192356 1.555548 8 6 0 -0.000009 -1.547625 -0.504111 9 1 0 -0.000024 -2.628714 -0.394086 10 1 0 0.000006 -1.170860 -1.524537 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4000284 5.6065251 4.4426178 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted basis functions of A symmetry. There are 36 symmetry adapted basis functions of B 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 104.3216893950 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= 36 36 NBsUse= 72 1.00D-06 NBFU= 36 36 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 (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) 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=4464942. 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 -0.000420115 0.000348654 0.000000028 2 1 0.000217889 0.000475506 0.000000014 3 1 0.000528388 0.000310174 -0.000000011 4 6 0.003484515 -0.000709536 -0.000000015 5 6 -0.003484515 -0.000709536 0.000000015 6 1 -0.000463373 -0.000424798 -0.000000018 7 1 0.000463373 -0.000424798 0.000000018 8 6 0.000420115 0.000348654 -0.000000028 9 1 -0.000528388 0.000310174 0.000000011 10 1 -0.000217889 0.000475506 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.003484515 RMS 0.000965660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. 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 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=-4.56761237D-05 EMin= 1.05032476D-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 ClnCor: largest displacement from symmetrization is 1.54D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05557 -0.00037 -0.00100 0.00033 -0.00067 2.05490 R2 2.05351 -0.00049 -0.00096 -0.00005 -0.00100 2.05251 R3 2.53277 -0.00110 -0.00139 0.00013 -0.00126 2.53151 R4 2.79232 -0.00335 0.00006 -0.00936 -0.00930 2.78302 R5 2.05939 -0.00019 -0.00101 0.00081 -0.00020 2.05919 R6 2.05939 -0.00019 -0.00101 0.00081 -0.00020 2.05919 R7 2.53277 -0.00110 -0.00139 0.00013 -0.00126 2.53151 R8 2.05351 -0.00049 -0.00096 -0.00005 -0.00100 2.05251 R9 2.05557 -0.00037 -0.00100 0.00033 -0.00067 2.05490 A1 2.02592 0.00050 0.00003 0.00298 0.00301 2.02892 A2 2.14006 -0.00026 0.00002 -0.00158 -0.00156 2.13850 A3 2.11721 -0.00024 -0.00005 -0.00140 -0.00145 2.11576 A4 2.21863 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 2.00003 0.00047 0.00010 0.00294 0.00303 2.00306 A8 2.21863 0.00030 -0.00029 0.00167 0.00137 2.22000 A9 2.06453 -0.00076 0.00020 -0.00461 -0.00441 2.06012 A10 2.11721 -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 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D6 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D7 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D8 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D9 -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=-2.514283D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.546229 -0.504088 0.000004 2 1 0 -1.169400 -1.524114 0.000019 3 1 0 -2.626475 -0.391064 -0.000004 4 6 0 -0.736355 0.563001 -0.000004 5 6 0 0.736355 0.563001 0.000004 6 1 0 -1.192854 1.552448 -0.000016 7 1 0 1.192854 1.552448 0.000016 8 6 0 1.546229 -0.504088 -0.000004 9 1 0 2.626475 -0.391064 0.000004 10 1 0 1.169400 -1.524114 -0.000019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087406 0.000000 3 H 1.086143 1.845771 0.000000 4 C 1.339617 2.131566 2.117261 0.000000 5 C 2.519696 2.826296 3.495550 1.472710 0.000000 6 H 2.086676 3.076651 2.415059 1.089677 2.168145 7 H 3.425188 3.878850 4.285383 2.168145 1.089677 8 C 3.092458 2.900878 4.174234 2.519696 1.339617 9 H 4.174234 3.961372 5.252950 3.495550 2.117261 10 H 2.900878 2.338799 3.961372 2.826296 2.131566 6 7 8 9 10 6 H 0.000000 7 H 2.385707 0.000000 8 C 3.425188 2.086676 0.000000 9 H 4.285383 2.415059 1.086143 0.000000 10 H 3.878850 3.076651 1.087406 1.845771 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000011 1.546229 -0.503471 2 1 0 -0.000008 1.169400 -1.523497 3 1 0 0.000029 2.626475 -0.390447 4 6 0 0.000011 0.736355 0.563618 5 6 0 -0.000011 -0.736355 0.563618 6 1 0 0.000028 1.192854 1.553065 7 1 0 -0.000028 -1.192854 1.553065 8 6 0 -0.000011 -1.546229 -0.503471 9 1 0 -0.000029 -2.626475 -0.390447 10 1 0 0.000008 -1.169400 -1.523497 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4638984 5.6201811 4.4539448 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted basis functions of A symmetry. There are 36 symmetry adapted basis functions of B 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 104.4417036536 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= 36 36 NBsUse= 72 1.00D-06 NBFU= 36 36 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 (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) 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=4464942. 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 -0.000473052 -0.000232130 0.000000044 2 1 0.000022832 0.000140794 0.000000017 3 1 0.000191005 0.000087986 -0.000000016 4 6 0.001000366 0.000140870 -0.000000019 5 6 -0.001000366 0.000140870 0.000000019 6 1 -0.000202269 -0.000137519 -0.000000030 7 1 0.000202269 -0.000137519 0.000000030 8 6 0.000473052 -0.000232130 -0.000000044 9 1 -0.000191005 0.000087986 0.000000016 10 1 -0.000022832 0.000140794 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.001000366 RMS 0.000307965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. 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 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 4.0351D-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=-2.13918442D-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 ClnCor: largest displacement from symmetrization is 5.58D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05490 -0.00012 -0.00018 -0.00017 -0.00036 2.05454 R2 2.05251 -0.00018 -0.00028 -0.00030 -0.00057 2.05194 R3 2.53151 0.00016 -0.00035 0.00078 0.00043 2.53194 R4 2.78302 -0.00054 -0.00256 0.00016 -0.00241 2.78061 R5 2.05919 -0.00004 -0.00006 0.00001 -0.00004 2.05915 R6 2.05919 -0.00004 -0.00006 0.00001 -0.00004 2.05915 R7 2.53151 0.00016 -0.00035 0.00078 0.00043 2.53194 R8 2.05251 -0.00018 -0.00028 -0.00030 -0.00057 2.05194 R9 2.05490 -0.00012 -0.00018 -0.00017 -0.00036 2.05454 A1 2.02892 0.00012 0.00083 0.00028 0.00111 2.03003 A2 2.13850 -0.00002 -0.00043 0.00018 -0.00025 2.13825 A3 2.11576 -0.00010 -0.00040 -0.00045 -0.00085 2.11490 A4 2.22000 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 2.00306 0.00013 0.00084 0.00061 0.00145 2.00451 A8 2.22000 0.00023 0.00038 0.00105 0.00143 2.22144 A9 2.06012 -0.00036 -0.00122 -0.00167 -0.00288 2.05724 A10 2.11576 -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 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14157 D6 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D7 0.00002 0.00000 0.00000 0.00000 0.00001 0.00003 D8 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14157 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=-2.662697D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.547259 -0.503994 0.000005 2 1 0 -1.171701 -1.524286 0.000024 3 1 0 -2.626942 -0.388531 -0.000005 4 6 0 -0.735718 0.562115 -0.000005 5 6 0 0.735718 0.562115 0.000005 6 1 0 -1.193638 1.550880 -0.000021 7 1 0 1.193638 1.550880 0.000021 8 6 0 1.547259 -0.503994 -0.000005 9 1 0 2.626942 -0.388531 0.000005 10 1 0 1.171701 -1.524286 -0.000024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087217 0.000000 3 H 1.085839 1.845987 0.000000 4 C 1.339846 2.131467 2.116709 0.000000 5 C 2.519637 2.826892 3.494454 1.471436 0.000000 6 H 2.085079 3.075245 2.411571 1.089654 2.167965 7 H 3.425642 3.879623 4.284641 2.167965 1.089654 8 C 3.094518 2.904090 4.175798 2.519637 1.339846 9 H 4.175798 3.964798 5.253884 3.494454 2.116709 10 H 2.904090 2.343401 3.964798 2.826892 2.131467 6 7 8 9 10 6 H 0.000000 7 H 2.387276 0.000000 8 C 3.425642 2.085079 0.000000 9 H 4.284641 2.411571 1.085839 0.000000 10 H 3.879623 3.075245 1.087217 1.845987 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000014 1.547259 -0.503113 2 1 0 -0.000010 1.171701 -1.523406 3 1 0 0.000037 2.626942 -0.387650 4 6 0 0.000014 0.735718 0.562996 5 6 0 -0.000014 -0.735718 0.562996 6 1 0 0.000035 1.193638 1.551761 7 1 0 -0.000035 -1.193638 1.551761 8 6 0 -0.000014 -1.547259 -0.503113 9 1 0 -0.000037 -2.626942 -0.387650 10 1 0 0.000010 -1.171701 -1.523406 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4990451 5.6155880 4.4525691 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted basis functions of A symmetry. There are 36 symmetry adapted basis functions of B 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 104.4473020510 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= 36 36 NBsUse= 72 1.00D-06 NBFU= 36 36 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 (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) 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=4464942. 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 -0.000008520 -0.000088791 0.000000052 2 1 0.000000891 -0.000016677 0.000000025 3 1 -0.000002087 0.000021399 -0.000000017 4 6 0.000027876 0.000078442 -0.000000036 5 6 -0.000027876 0.000078442 0.000000036 6 1 0.000002463 0.000005627 -0.000000039 7 1 -0.000002463 0.000005627 0.000000039 8 6 0.000008520 -0.000088791 -0.000000052 9 1 0.000002087 0.000021399 0.000000017 10 1 -0.000000891 -0.000016677 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088791 RMS 0.000032317 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 0.61951 0.65294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.06251180D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99324 0.00792 -0.00116 Iteration 1 RMS(Cart)= 0.00013983 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.63D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05454 0.00002 0.00000 0.00004 0.00004 2.05458 R2 2.05194 0.00000 0.00000 0.00000 0.00000 2.05194 R3 2.53194 0.00007 0.00000 0.00012 0.00012 2.53206 R4 2.78061 -0.00002 0.00001 -0.00010 -0.00009 2.78052 R5 2.05915 0.00000 0.00000 0.00001 0.00001 2.05916 R6 2.05915 0.00000 0.00000 0.00001 0.00001 2.05916 R7 2.53194 0.00007 0.00000 0.00012 0.00012 2.53206 R8 2.05194 0.00000 0.00000 0.00000 0.00000 2.05194 R9 2.05454 0.00002 0.00000 0.00004 0.00004 2.05458 A1 2.03003 0.00001 0.00000 0.00009 0.00008 2.03011 A2 2.13825 0.00002 0.00000 0.00013 0.00013 2.13838 A3 2.11490 -0.00003 0.00000 -0.00021 -0.00021 2.11469 A4 2.22144 -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 2.00451 0.00001 -0.00001 0.00007 0.00007 2.00458 A8 2.22144 -0.00003 -0.00001 -0.00013 -0.00014 2.22130 A9 2.05724 0.00002 0.00001 0.00006 0.00007 2.05731 A10 2.11490 -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 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14156 D6 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D7 0.00003 0.00000 0.00000 0.00001 0.00001 0.00003 D8 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14156 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=-2.787231D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0858 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3398 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.4714 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0897 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0897 -DE/DX = 0.0 ! ! R7 R(5,8) 1.3398 -DE/DX = 0.0001 ! ! R8 R(8,9) 1.0858 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3122 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.5128 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1749 -DE/DX = 0.0 ! ! A4 A(1,4,5) 127.279 -DE/DX = 0.0 ! ! A5 A(1,4,6) 117.871 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.85 -DE/DX = 0.0 ! ! A7 A(4,5,7) 114.85 -DE/DX = 0.0 ! ! A8 A(4,5,8) 127.279 -DE/DX = 0.0 ! ! A9 A(7,5,8) 117.871 -DE/DX = 0.0 ! ! A10 A(5,8,9) 121.1749 -DE/DX = 0.0 ! ! A11 A(5,8,10) 122.5128 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.3122 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0001 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.9998 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.9999 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.0002 -DE/DX = 0.0 ! ! D5 D(1,4,5,7) -179.9984 -DE/DX = 0.0 ! ! D6 D(1,4,5,8) 0.0017 -DE/DX = 0.0 ! ! D7 D(6,4,5,7) 0.0015 -DE/DX = 0.0 ! ! D8 D(6,4,5,8) -179.9984 -DE/DX = 0.0 ! ! D9 D(4,5,8,9) -179.9999 -DE/DX = 0.0 ! ! D10 D(4,5,8,10) 0.0001 -DE/DX = 0.0 ! ! D11 D(7,5,8,9) 0.0002 -DE/DX = 0.0 ! ! D12 D(7,5,8,10) -179.9998 -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 0.000005 2 1 0 -1.171701 -1.524286 0.000024 3 1 0 -2.626942 -0.388531 -0.000005 4 6 0 -0.735718 0.562115 -0.000005 5 6 0 0.735718 0.562115 0.000005 6 1 0 -1.193638 1.550880 -0.000021 7 1 0 1.193638 1.550880 0.000021 8 6 0 1.547259 -0.503994 -0.000005 9 1 0 2.626942 -0.388531 0.000005 10 1 0 1.171701 -1.524286 -0.000024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087217 0.000000 3 H 1.085839 1.845987 0.000000 4 C 1.339846 2.131467 2.116709 0.000000 5 C 2.519637 2.826892 3.494454 1.471436 0.000000 6 H 2.085079 3.075245 2.411571 1.089654 2.167965 7 H 3.425642 3.879623 4.284641 2.167965 1.089654 8 C 3.094518 2.904090 4.175798 2.519637 1.339846 9 H 4.175798 3.964798 5.253884 3.494454 2.116709 10 H 2.904090 2.343401 3.964798 2.826892 2.131467 6 7 8 9 10 6 H 0.000000 7 H 2.387276 0.000000 8 C 3.425642 2.085079 0.000000 9 H 4.284641 2.411571 1.085839 0.000000 10 H 3.879623 3.075245 1.087217 1.845987 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000014 1.547259 -0.503113 2 1 0 -0.000010 1.171701 -1.523406 3 1 0 0.000037 2.626942 -0.387650 4 6 0 0.000014 0.735718 0.562996 5 6 0 -0.000014 -0.735718 0.562996 6 1 0 0.000035 1.193638 1.551761 7 1 0 -0.000035 -1.193638 1.551761 8 6 0 -0.000014 -1.547259 -0.503113 9 1 0 -0.000037 -2.626942 -0.387650 10 1 0 0.000010 -1.171701 -1.523406 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4990451 5.6155880 4.4525691 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19201 -10.19170 -10.18281 -10.18281 -0.79824 Alpha occ. eigenvalues -- -0.72475 -0.61822 -0.52663 -0.48755 -0.43656 Alpha occ. eigenvalues -- -0.41620 -0.35977 -0.34784 -0.31708 -0.22736 Alpha virt. eigenvalues -- -0.03013 0.09644 0.10082 0.11475 0.15314 Alpha virt. eigenvalues -- 0.19206 0.20160 0.21005 0.30626 0.34058 Alpha virt. eigenvalues -- 0.43249 0.46725 0.52743 0.53215 0.58676 Alpha virt. eigenvalues -- 0.59538 0.62695 0.64104 0.67726 0.68962 Alpha virt. eigenvalues -- 0.69327 0.83377 0.86038 0.88104 0.89353 Alpha virt. eigenvalues -- 0.93016 0.95612 0.98680 1.05502 1.07756 Alpha virt. eigenvalues -- 1.18332 1.23860 1.34035 1.45810 1.48275 Alpha virt. eigenvalues -- 1.52122 1.65584 1.75245 1.77705 1.87984 Alpha virt. eigenvalues -- 1.96081 2.00781 2.10519 2.16307 2.21992 Alpha virt. eigenvalues -- 2.25186 2.27877 2.54168 2.55011 2.55369 Alpha virt. eigenvalues -- 2.62119 2.86565 3.07929 4.06615 4.14861 Alpha virt. eigenvalues -- 4.20072 4.48273 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.057213 0.364833 0.364745 0.653723 -0.038766 -0.057751 2 H 0.364833 0.566536 -0.043086 -0.030984 -0.012448 0.006023 3 H 0.364745 -0.043086 0.558527 -0.020402 0.004446 -0.008385 4 C 0.653723 -0.030984 -0.020402 4.752955 0.448128 0.364297 5 C -0.038766 -0.012448 0.004446 0.448128 4.752955 -0.043433 6 H -0.057751 0.006023 -0.008385 0.364297 -0.043433 0.612925 7 H 0.006463 0.000017 -0.000167 -0.043433 0.364297 -0.006892 8 C -0.021260 0.005190 0.000081 -0.038766 0.653723 0.006463 9 H 0.000081 -0.000102 0.000001 0.004446 -0.020402 -0.000167 10 H 0.005190 0.003278 -0.000102 -0.012448 -0.030984 0.000017 7 8 9 10 1 C 0.006463 -0.021260 0.000081 0.005190 2 H 0.000017 0.005190 -0.000102 0.003278 3 H -0.000167 0.000081 0.000001 -0.000102 4 C -0.043433 -0.038766 0.004446 -0.012448 5 C 0.364297 0.653723 -0.020402 -0.030984 6 H -0.006892 0.006463 -0.000167 0.000017 7 H 0.612925 -0.057751 -0.008385 0.006023 8 C -0.057751 5.057213 0.364745 0.364833 9 H -0.008385 0.364745 0.558527 -0.043086 10 H 0.006023 0.364833 -0.043086 0.566536 Mulliken atomic charges: 1 1 C -0.334471 2 H 0.140744 3 H 0.144342 4 C -0.077517 5 C -0.077517 6 H 0.126902 7 H 0.126902 8 C -0.334471 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 4 C 0.049385 5 C 0.049385 8 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= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5360 YY= 1.6323 ZZ= 1.9037 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2934 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2104 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1125 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.9108 YYYY= -264.2446 ZZZZ= -95.2171 XXXY= -0.0017 XXXZ= 0.0000 YYYX= -0.0007 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= -0.0005 N-N= 1.044473020510D+02 E-N=-5.693448124772D+02 KE= 1.543944449029D+02 Symmetry A KE= 7.840374719050D+01 Symmetry B KE= 7.599069771241D+01 1|1|UNPC-CHWS-LAP62|FOpt|RB3LYP|6-31G(d)|C4H6|SL2810|30-Nov-2012|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,-1.54 7259189,-0.5039938667,0.0000049498|H,-1.1717005016,-1.5242863353,0.000 0244276|H,-2.6269420415,-0.3885310334,-0.0000051965|C,-0.735717869,0.5 621152656,-0.0000049782|C,0.735717869,0.5621152656,0.0000050448|H,-1.1 936382067,1.5508799698,-0.0000207515|H,1.1936382067,1.5508799698,0.000 0208182|C,1.547259189,-0.5039938667,-0.0000048831|H,2.6269420415,-0.38 85310334,0.0000052632|H,1.1717005016,-1.5242863353,-0.000024361||Versi on=EM64W-G09RevC.01|State=1-A|HF=-155.9859496|RMSD=4.428e-009|RMSF=3.2 32e-005|Dipole=0.,0.0335034,0.|Quadrupole=1.2135993,1.4153304,-2.62892 97,0.,0.0000266,0.|PG=C02 [X(C4H6)]||@ SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 30 14:25:22 2012.