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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 11-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=E:\3rd_Year_Comp_Labs_Mod3\Diels Alder\RSG_cButadiene_Opt_321G.chk ---------------------------------------- # opt=calcall hf/3-21g geom=connectivity ---------------------------------------- 1/10=4,18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=20,19=15/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ---------------------- cis-bitadiene_Opt_321G ---------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.53677 1.88023 0.37439 H -3.59668 1.93959 0.50839 C -1.83683 0.50849 0.36995 H -2.41872 -0.38895 0.33959 C -0.48391 0.438 0.40449 H 0.09798 1.33543 0.43484 H 0.00241 -0.5151 0.4014 C -1.81029 3.01217 0.20859 H -0.75037 2.95281 0.07459 H -2.29661 3.96526 0.21167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.54 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3552 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3552 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.07 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.07 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.07 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 120.0 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.0 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.0 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 120.0 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 120.0 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 120.0 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 120.0 calculate D2E/DX2 analytically ! ! A10 A(1,8,9) 120.0 calculate D2E/DX2 analytically ! ! A11 A(1,8,10) 120.0 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 120.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 9.9999 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -170.0001 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,4) -170.0 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,5) 10.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) 179.9999 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) 0.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,8,9) -0.0002 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,10) 179.9999 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) -0.0001 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,7) -180.0 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) 179.9999 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,7) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -2.536769 1.880226 0.374391 2 1 0 -3.596684 1.939589 0.508389 3 6 0 -1.836832 0.508487 0.369947 4 1 0 -2.418716 -0.388948 0.339587 5 6 0 -0.483907 0.437996 0.404486 6 1 0 0.097976 1.335431 0.434844 7 1 0 0.002412 -0.515096 0.401397 8 6 0 -1.810286 3.012171 0.208587 9 1 0 -0.750371 2.952808 0.074591 10 1 0 -2.296606 3.965262 0.211674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.272510 0.000000 4 H 2.272510 2.614993 1.070000 0.000000 5 C 2.509019 3.457594 1.355200 2.105120 0.000000 6 H 2.691159 3.744454 2.105120 3.052261 1.070000 7 H 3.490808 4.357800 2.105120 2.425200 1.070000 8 C 1.355200 2.105120 2.509019 3.457594 2.902419 9 H 2.105120 3.052261 2.691159 3.744454 2.550317 10 H 2.105120 2.425200 3.490808 4.357800 3.970474 6 7 8 9 10 6 H 0.000000 7 H 1.853294 0.000000 8 C 2.550317 3.970474 0.000000 9 H 1.861554 3.563684 1.070000 0.000000 10 H 3.563684 5.039354 1.070000 1.853294 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.769100 0.623558 -0.037226 2 1 0 -1.299570 1.546679 -0.143758 3 6 0 0.769100 0.623558 0.037226 4 1 0 1.299570 1.546679 0.143759 5 6 0 1.450853 -0.545613 -0.032185 6 1 0 0.920383 -1.468735 -0.138717 7 1 0 2.519601 -0.545613 0.019545 8 6 0 -1.450852 -0.545613 0.032185 9 1 0 -0.920382 -1.468735 0.138715 10 1 0 -2.519601 -0.545613 -0.019543 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1654111 6.1063533 4.6426975 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.7548851494 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=1517816. SCF Done: E(RHF) = -154.043578062 A.U. after 10 cycles Convg = 0.9337D-08 -V/T = 2.0038 Range of M.O.s used for correlation: 1 48 NBasis= 48 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 48 NOA= 15 NOB= 15 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1492871. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5. 30 vectors produced by pass 0 Test12= 1.50D-15 3.03D-09 XBig12= 1.50D+01 2.81D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.50D-15 3.03D-09 XBig12= 5.16D-01 1.84D-01. 30 vectors produced by pass 2 Test12= 1.50D-15 3.03D-09 XBig12= 6.03D-03 2.33D-02. 30 vectors produced by pass 3 Test12= 1.50D-15 3.03D-09 XBig12= 4.24D-05 1.71D-03. 30 vectors produced by pass 4 Test12= 1.50D-15 3.03D-09 XBig12= 1.83D-07 1.06D-04. 30 vectors produced by pass 5 Test12= 1.50D-15 3.03D-09 XBig12= 6.18D-10 5.84D-06. 14 vectors produced by pass 6 Test12= 1.50D-15 3.03D-09 XBig12= 1.61D-12 3.22D-07. 2 vectors produced by pass 7 Test12= 1.50D-15 3.03D-09 XBig12= 5.94D-15 1.60D-08. Inverted reduced A of dimension 196 with in-core refinement. Isotropic polarizability for W= 0.000000 36.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18801 -11.18762 -11.16851 -11.16835 -1.07972 Alpha occ. eigenvalues -- -0.98714 -0.83143 -0.72933 -0.67885 -0.60438 Alpha occ. eigenvalues -- -0.58121 -0.52139 -0.49390 -0.43046 -0.31930 Alpha virt. eigenvalues -- 0.12141 0.25852 0.28203 0.28802 0.33833 Alpha virt. eigenvalues -- 0.36163 0.39921 0.40459 0.48812 0.55610 Alpha virt. eigenvalues -- 0.64936 0.84892 0.93298 0.95384 0.97076 Alpha virt. eigenvalues -- 1.04653 1.07919 1.09055 1.09356 1.11979 Alpha virt. eigenvalues -- 1.13826 1.30437 1.33218 1.38356 1.41869 Alpha virt. eigenvalues -- 1.42891 1.49448 1.60948 1.67524 1.72101 Alpha virt. eigenvalues -- 1.81955 1.96549 2.20605 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.210943 0.397047 0.326590 -0.027943 -0.083787 -0.001226 2 H 0.397047 0.432643 -0.027943 0.000171 0.001405 0.000072 3 C 0.326590 -0.027943 5.210943 0.397047 0.535736 -0.053963 4 H -0.027943 0.000171 0.397047 0.432643 -0.037275 0.001823 5 C -0.083787 0.001405 0.535736 -0.037275 5.217882 0.398231 6 H -0.001226 0.000072 -0.053963 0.001823 0.398231 0.456379 7 H 0.002378 -0.000027 -0.048921 -0.001405 0.394055 -0.018091 8 C 0.535736 -0.037275 -0.083787 0.001405 -0.012943 -0.001775 9 H -0.053963 0.001823 -0.001226 0.000072 -0.001775 0.003595 10 H -0.048921 -0.001405 0.002378 -0.000027 0.000068 -0.000012 7 8 9 10 1 C 0.002378 0.535736 -0.053963 -0.048921 2 H -0.000027 -0.037275 0.001823 -0.001405 3 C -0.048921 -0.083787 -0.001226 0.002378 4 H -0.001405 0.001405 0.000072 -0.000027 5 C 0.394055 -0.012943 -0.001775 0.000068 6 H -0.018091 -0.001775 0.003595 -0.000012 7 H 0.451964 0.000068 -0.000012 0.000000 8 C 0.000068 5.217882 0.398231 0.394055 9 H -0.000012 0.398231 0.456379 -0.018091 10 H 0.000000 0.394055 -0.018091 0.451964 Mulliken atomic charges: 1 1 C -0.256854 2 H 0.233489 3 C -0.256854 4 H 0.233489 5 C -0.411595 6 H 0.214968 7 H 0.219992 8 C -0.411595 9 H 0.214968 10 H 0.219992 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023365 3 C -0.023365 5 C 0.023365 8 C 0.023365 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.034286 2 H 0.035285 3 C 0.034286 4 H 0.035285 5 C -0.178675 6 H 0.058679 7 H 0.050425 8 C -0.178675 9 H 0.058679 10 H 0.050425 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.069571 2 H 0.000000 3 C 0.069571 4 H 0.000000 5 C -0.069571 6 H 0.000000 7 H 0.000000 8 C -0.069571 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 299.2198 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0814 Z= 0.0000 Tot= 0.0814 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0013 YY= -22.5318 ZZ= -29.4997 XY= 0.0000 XZ= 0.3668 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0097 YY= 2.4791 ZZ= -4.4888 XY= 0.0000 XZ= 0.3668 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8554 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.4005 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0013 YYZ= 0.0000 XYZ= 0.6964 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -240.9776 YYYY= -98.3518 ZZZZ= -31.8182 XXXY= 0.0000 XXXZ= 2.0977 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.3375 ZZZY= 0.0000 XXYY= -59.5815 XXZZ= -57.0802 YYZZ= -24.5739 XXYZ= 0.0000 YYXZ= 0.5830 ZZXY= 0.0000 N-N= 1.047548851494D+02 E-N=-5.671216283880D+02 KE= 1.534639066141D+02 Exact polarizability: 53.228 0.000 45.552 0.021 0.000 11.169 Approx polarizability: 40.172 0.000 44.125 0.065 0.000 10.159 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.043744926 0.009237234 -0.007576936 2 1 -0.001583955 -0.004284568 -0.000060101 3 6 0.033655464 0.030272532 0.002690866 4 1 -0.004374290 0.001243128 0.000436245 5 6 -0.049532959 -0.006261943 -0.000880267 6 1 0.006194287 -0.006955040 0.002016417 7 1 0.004519819 0.000844129 -0.000557360 8 6 -0.033775234 -0.036263522 0.006139259 9 1 -0.002213866 0.008986884 -0.002267742 10 1 0.003365806 0.003181165 0.000059620 ------------------------------------------------------------------- Cartesian Forces: Max 0.049532959 RMS 0.017669157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038095344 RMS 0.014781667 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01181 0.02848 0.03317 0.03425 0.03543 Eigenvalues --- 0.05402 0.05544 0.11874 0.12188 0.12412 Eigenvalues --- 0.13169 0.15369 0.16403 0.21241 0.21862 Eigenvalues --- 0.39459 0.40440 0.40662 0.40735 0.40797 Eigenvalues --- 0.40806 0.54364 0.59691 0.66476 RFO step: Lambda=-1.91140678D-02 EMin=-1.18124869D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.16133444 RMS(Int)= 0.05666957 Iteration 2 RMS(Cart)= 0.09209785 RMS(Int)= 0.00359938 Iteration 3 RMS(Cart)= 0.00508736 RMS(Int)= 0.00030753 Iteration 4 RMS(Cart)= 0.00001049 RMS(Int)= 0.00030747 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00132 0.00000 0.00763 0.00763 2.02964 R2 2.91018 -0.02140 0.00000 -0.13488 -0.13488 2.77530 R3 2.56096 -0.03810 0.00000 -0.06868 -0.06868 2.49228 R4 2.02201 0.00132 0.00000 0.00763 0.00763 2.02964 R5 2.56096 -0.03810 0.00000 -0.06868 -0.06868 2.49228 R6 2.02201 -0.00241 0.00000 0.00988 0.00988 2.03189 R7 2.02201 0.00130 0.00000 0.00458 0.00458 2.02658 R8 2.02201 -0.00241 0.00000 0.00988 0.00988 2.03189 R9 2.02201 0.00130 0.00000 0.00458 0.00458 2.02658 A1 2.09440 -0.02121 0.00000 -0.05918 -0.05948 2.03492 A2 2.09440 -0.01243 0.00000 -0.00278 -0.00311 2.09128 A3 2.09440 0.03364 0.00000 0.06196 0.06165 2.15604 A4 2.09440 -0.02121 0.00000 -0.05918 -0.05948 2.03492 A5 2.09440 0.03364 0.00000 0.06196 0.06165 2.15604 A6 2.09440 -0.01243 0.00000 -0.00278 -0.00311 2.09128 A7 2.09440 0.00918 0.00000 0.01988 0.01960 2.11400 A8 2.09440 -0.00015 0.00000 0.03044 0.03016 2.12456 A9 2.09440 -0.00903 0.00000 -0.05031 -0.05059 2.04381 A10 2.09440 0.00918 0.00000 0.01988 0.01960 2.11400 A11 2.09440 -0.00015 0.00000 0.03044 0.03016 2.12456 A12 2.09440 -0.00903 0.00000 -0.05031 -0.05059 2.04381 D1 0.17453 0.00070 0.00000 0.31303 0.31377 0.48830 D2 -2.96706 0.00163 0.00000 0.36061 0.36061 -2.60646 D3 -2.96706 0.00163 0.00000 0.36060 0.36060 -2.60646 D4 0.17453 0.00257 0.00000 0.40818 0.40744 0.58197 D5 3.14159 0.00219 0.00000 0.11969 0.12003 -3.02156 D6 0.00000 0.00107 0.00000 0.07477 0.07512 0.07512 D7 0.00000 0.00126 0.00000 0.07211 0.07176 0.07175 D8 3.14159 0.00014 0.00000 0.02719 0.02685 -3.11475 D9 0.00000 0.00126 0.00000 0.07211 0.07176 0.07175 D10 -3.14159 0.00014 0.00000 0.02719 0.02685 -3.11475 D11 3.14159 0.00219 0.00000 0.11969 0.12003 -3.02156 D12 0.00000 0.00107 0.00000 0.07477 0.07512 0.07512 Item Value Threshold Converged? Maximum Force 0.038095 0.000450 NO RMS Force 0.014782 0.000300 NO Maximum Displacement 0.737734 0.001800 NO RMS Displacement 0.247431 0.001200 NO Predicted change in Energy=-1.382687D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.446135 1.883400 0.430498 2 1 0 -3.470003 1.876257 0.754850 3 6 0 -1.787161 0.576934 0.304982 4 1 0 -2.420776 -0.262002 0.085260 5 6 0 -0.495743 0.390867 0.497351 6 1 0 0.138789 1.194595 0.825236 7 1 0 -0.040201 -0.572159 0.374261 8 6 0 -1.864490 3.025590 0.119891 9 1 0 -0.879313 3.048657 -0.310239 10 1 0 -2.364750 3.965789 0.245803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074039 0.000000 3 C 1.468623 2.173150 0.000000 4 H 2.173150 2.474142 1.074039 0.000000 5 C 2.456859 3.334503 1.318858 2.074080 0.000000 6 H 2.704090 3.673281 2.088408 3.036546 1.075229 7 H 3.438234 4.231209 2.092148 2.418027 1.072422 8 C 1.318858 2.074080 2.456859 3.334503 2.992943 9 H 2.088408 3.036545 2.704090 3.673281 2.804136 10 H 2.092148 2.418027 3.438234 4.231209 4.041848 6 7 8 9 10 6 H 0.000000 7 H 1.832167 0.000000 8 C 2.804136 4.041847 0.000000 9 H 2.400705 3.779281 1.075229 0.000000 10 H 3.779281 5.100294 1.072422 1.832167 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725307 0.558589 -0.114644 2 1 0 -1.163944 1.490528 -0.419022 3 6 0 0.725307 0.558589 0.114643 4 1 0 1.163944 1.490528 0.419022 5 6 0 1.494160 -0.494563 -0.083152 6 1 0 1.094825 -1.405263 -0.492143 7 1 0 2.547469 -0.469420 0.116836 8 6 0 -1.494160 -0.494563 0.083152 9 1 0 -1.094825 -1.405264 0.492143 10 1 0 -2.547469 -0.469420 -0.116836 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4154385 5.8912594 4.7370196 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 106.1884631299 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=1517816. SCF Done: E(RHF) = -154.054420054 A.U. after 12 cycles Convg = 0.5765D-08 -V/T = 2.0019 Range of M.O.s used for correlation: 1 48 NBasis= 48 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 48 NOA= 15 NOB= 15 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1492871. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5. 30 vectors produced by pass 0 Test12= 1.50D-15 3.03D-09 XBig12= 1.50D+01 2.91D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.50D-15 3.03D-09 XBig12= 3.80D-01 1.56D-01. 30 vectors produced by pass 2 Test12= 1.50D-15 3.03D-09 XBig12= 5.47D-03 2.17D-02. 30 vectors produced by pass 3 Test12= 1.50D-15 3.03D-09 XBig12= 4.28D-05 1.51D-03. 30 vectors produced by pass 4 Test12= 1.50D-15 3.03D-09 XBig12= 1.50D-07 8.37D-05. 30 vectors produced by pass 5 Test12= 1.50D-15 3.03D-09 XBig12= 5.75D-10 5.29D-06. 10 vectors produced by pass 6 Test12= 1.50D-15 3.03D-09 XBig12= 1.47D-12 2.56D-07. 2 vectors produced by pass 7 Test12= 1.50D-15 3.03D-09 XBig12= 4.55D-15 1.41D-08. Inverted reduced A of dimension 192 with in-core refinement. Isotropic polarizability for W= 0.000000 36.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002051335 0.002004737 -0.002978955 2 1 -0.000032140 0.000104565 0.003096518 3 6 0.000722881 -0.002682843 0.003062772 4 1 -0.000243419 -0.000245238 -0.003079106 5 6 0.001499092 -0.001442191 0.002597118 6 1 0.000762352 -0.001765024 -0.002411023 7 1 0.000488428 -0.000105134 0.000524788 8 6 -0.000551778 0.001925759 -0.002656893 9 1 -0.000740879 0.001775983 0.002409654 10 1 0.000146798 0.000429388 -0.000564872 ------------------------------------------------------------------- Cartesian Forces: Max 0.003096518 RMS 0.001785272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006941046 RMS 0.002598483 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 -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. DE= -1.08D-02 DEPred=-1.38D-02 R= 7.84D-01 SS= 1.41D+00 RLast= 7.92D-01 DXNew= 5.0454D-01 2.3750D+00 Trust test= 7.84D-01 RLast= 7.92D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00422 0.03177 0.03279 0.03631 0.03749 Eigenvalues --- 0.05367 0.05455 0.12603 0.12776 0.13460 Eigenvalues --- 0.14041 0.16114 0.16426 0.21906 0.22442 Eigenvalues --- 0.38393 0.39348 0.39603 0.39709 0.40154 Eigenvalues --- 0.40187 0.40514 0.73148 0.73749 RFO step: Lambda=-1.29363089D-03 EMin= 4.21775898D-03 Quintic linear search produced a step of 0.00858. Iteration 1 RMS(Cart)= 0.04655632 RMS(Int)= 0.00077802 Iteration 2 RMS(Cart)= 0.00091562 RMS(Int)= 0.00006978 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00006977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02964 0.00097 0.00007 0.00315 0.00321 2.03285 R2 2.77530 0.00694 -0.00116 0.01546 0.01430 2.78960 R3 2.49228 0.00326 -0.00059 0.00164 0.00106 2.49334 R4 2.02964 0.00097 0.00007 0.00315 0.00321 2.03285 R5 2.49228 0.00326 -0.00059 0.00164 0.00106 2.49334 R6 2.03189 -0.00160 0.00008 -0.00326 -0.00317 2.02871 R7 2.02658 0.00024 0.00004 0.00087 0.00091 2.02749 R8 2.03189 -0.00160 0.00008 -0.00326 -0.00317 2.02871 R9 2.02658 0.00024 0.00004 0.00087 0.00091 2.02749 A1 2.03492 -0.00323 -0.00051 -0.01416 -0.01479 2.02013 A2 2.09128 -0.00294 -0.00003 -0.00592 -0.00606 2.08522 A3 2.15604 0.00620 0.00053 0.02123 0.02164 2.17768 A4 2.03492 -0.00323 -0.00051 -0.01416 -0.01479 2.02013 A5 2.15604 0.00620 0.00053 0.02123 0.02164 2.17768 A6 2.09128 -0.00294 -0.00003 -0.00592 -0.00606 2.08522 A7 2.11400 0.00200 0.00017 0.01152 0.01158 2.12558 A8 2.12456 -0.00044 0.00026 -0.00246 -0.00231 2.12225 A9 2.04381 -0.00150 -0.00043 -0.00803 -0.00857 2.03523 A10 2.11400 0.00200 0.00017 0.01152 0.01158 2.12558 A11 2.12456 -0.00044 0.00026 -0.00246 -0.00231 2.12225 A12 2.04381 -0.00150 -0.00043 -0.00803 -0.00857 2.03523 D1 0.48830 0.00161 0.00269 0.09703 0.09967 0.58797 D2 -2.60646 0.00079 0.00310 0.06871 0.07180 -2.53465 D3 -2.60646 0.00079 0.00310 0.06871 0.07180 -2.53465 D4 0.58197 -0.00003 0.00350 0.04039 0.04393 0.62591 D5 -3.02156 -0.00219 0.00103 -0.06573 -0.06473 -3.08629 D6 0.07512 -0.00078 0.00064 -0.03803 -0.03741 0.03771 D7 0.07175 -0.00133 0.00062 -0.03672 -0.03607 0.03568 D8 -3.11475 0.00007 0.00023 -0.00901 -0.00876 -3.12351 D9 0.07175 -0.00133 0.00062 -0.03672 -0.03608 0.03568 D10 -3.11475 0.00007 0.00023 -0.00902 -0.00876 -3.12351 D11 -3.02156 -0.00219 0.00103 -0.06573 -0.06473 -3.08629 D12 0.07512 -0.00078 0.00064 -0.03803 -0.03741 0.03771 Item Value Threshold Converged? Maximum Force 0.006941 0.000450 NO RMS Force 0.002598 0.000300 NO Maximum Displacement 0.105231 0.001800 NO RMS Displacement 0.046531 0.001200 NO Predicted change in Energy=-6.832639D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.435284 1.893369 0.427935 2 1 0 -3.445199 1.874570 0.797980 3 6 0 -1.772545 0.579964 0.305937 4 1 0 -2.412019 -0.243183 0.040011 5 6 0 -0.488558 0.362430 0.517866 6 1 0 0.173291 1.146535 0.833529 7 1 0 -0.056345 -0.612270 0.398396 8 6 0 -1.885317 3.047063 0.100237 9 1 0 -0.898875 3.104343 -0.319475 10 1 0 -2.408931 3.975106 0.225476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075739 0.000000 3 C 1.476191 2.171608 0.000000 4 H 2.171608 2.475248 1.075739 0.000000 5 C 2.478227 3.332681 1.319416 2.072394 0.000000 6 H 2.743526 3.691174 2.094191 3.040529 1.073549 7 H 3.455207 4.222366 2.091725 2.411196 1.072903 8 C 1.319416 2.072394 2.478227 3.332681 3.054932 9 H 2.094191 3.040529 2.743526 3.691174 2.896134 10 H 2.091725 2.411196 3.455207 4.222366 4.101799 6 7 8 9 10 6 H 0.000000 7 H 1.826327 0.000000 8 C 2.896134 4.101799 0.000000 9 H 2.512364 3.877939 1.073549 0.000000 10 H 3.877939 5.158351 1.072903 1.826327 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728362 0.546486 -0.119475 2 1 0 -1.144010 1.473875 -0.472181 3 6 0 0.728362 0.546486 0.119475 4 1 0 1.144010 1.473875 0.472181 5 6 0 1.524929 -0.484677 -0.087992 6 1 0 1.158048 -1.411448 -0.486742 7 1 0 2.576431 -0.433285 0.118945 8 6 0 -1.524929 -0.484677 0.087992 9 1 0 -1.158048 -1.411448 0.486742 10 1 0 -2.576431 -0.433285 -0.118945 --------------------------------------------------------------------- Rotational constants (GHZ): 21.9271009 5.6946059 4.6435452 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.6877757498 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=1517816. SCF Done: E(RHF) = -154.055123348 A.U. after 10 cycles Convg = 0.3599D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 48 NBasis= 48 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 48 NOA= 15 NOB= 15 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1492871. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5. 30 vectors produced by pass 0 Test12= 1.50D-15 3.03D-09 XBig12= 1.50D+01 2.91D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.50D-15 3.03D-09 XBig12= 3.71D-01 1.52D-01. 30 vectors produced by pass 2 Test12= 1.50D-15 3.03D-09 XBig12= 5.55D-03 2.14D-02. 30 vectors produced by pass 3 Test12= 1.50D-15 3.03D-09 XBig12= 4.38D-05 1.57D-03. 30 vectors produced by pass 4 Test12= 1.50D-15 3.03D-09 XBig12= 1.45D-07 8.15D-05. 30 vectors produced by pass 5 Test12= 1.50D-15 3.03D-09 XBig12= 5.58D-10 5.35D-06. 10 vectors produced by pass 6 Test12= 1.50D-15 3.03D-09 XBig12= 1.61D-12 2.82D-07. 2 vectors produced by pass 7 Test12= 1.50D-15 3.03D-09 XBig12= 5.19D-15 1.52D-08. Inverted reduced A of dimension 192 with in-core refinement. Isotropic polarizability for W= 0.000000 36.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000150139 0.000198769 -0.000134822 2 1 0.000057986 0.000008000 0.000231798 3 6 0.000086616 -0.000231195 0.000138827 4 1 0.000017040 0.000030297 -0.000236532 5 6 0.000112890 -0.000165735 0.000215215 6 1 0.000061043 -0.000139078 -0.000051450 7 1 -0.000004469 -0.000019689 0.000011951 8 6 -0.000089634 0.000177606 -0.000216681 9 1 -0.000071645 0.000133666 0.000052119 10 1 -0.000019687 0.000007358 -0.000010425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236532 RMS 0.000129146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000626679 RMS 0.000240959 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 Second derivative matrix not updated -- analytic derivatives used. DE= -7.03D-04 DEPred=-6.83D-04 R= 1.03D+00 SS= 1.41D+00 RLast= 1.96D-01 DXNew= 8.4853D-01 5.8659D-01 Trust test= 1.03D+00 RLast= 1.96D-01 DXMaxT set to 5.87D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00379 0.03001 0.03216 0.03635 0.03760 Eigenvalues --- 0.05310 0.05387 0.12626 0.12792 0.13502 Eigenvalues --- 0.13963 0.16052 0.16089 0.20295 0.21151 Eigenvalues --- 0.36489 0.39129 0.39211 0.39809 0.39950 Eigenvalues --- 0.40114 0.40219 0.72640 0.73311 RFO step: Lambda=-2.22851293D-05 EMin= 3.78606289D-03 Quintic linear search produced a step of 0.10554. Iteration 1 RMS(Cart)= 0.02213941 RMS(Int)= 0.00020333 Iteration 2 RMS(Cart)= 0.00028830 RMS(Int)= 0.00000730 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03285 0.00003 0.00034 -0.00003 0.00031 2.03316 R2 2.78960 0.00058 0.00151 -0.00027 0.00124 2.79084 R3 2.49334 0.00025 0.00011 -0.00023 -0.00011 2.49322 R4 2.03285 0.00003 0.00034 -0.00003 0.00031 2.03316 R5 2.49334 0.00025 0.00011 -0.00023 -0.00011 2.49322 R6 2.02871 -0.00008 -0.00033 0.00021 -0.00013 2.02859 R7 2.02749 0.00001 0.00010 0.00003 0.00012 2.02762 R8 2.02871 -0.00008 -0.00033 0.00021 -0.00013 2.02859 R9 2.02749 0.00001 0.00010 0.00003 0.00012 2.02762 A1 2.02013 -0.00033 -0.00156 0.00125 -0.00032 2.01981 A2 2.08522 -0.00030 -0.00064 0.00105 0.00040 2.08562 A3 2.17768 0.00063 0.00228 -0.00233 -0.00006 2.17763 A4 2.02013 -0.00033 -0.00156 0.00125 -0.00032 2.01981 A5 2.17768 0.00063 0.00228 -0.00233 -0.00006 2.17763 A6 2.08522 -0.00030 -0.00064 0.00105 0.00040 2.08562 A7 2.12558 0.00019 0.00122 -0.00109 0.00012 2.12570 A8 2.12225 -0.00010 -0.00024 -0.00001 -0.00026 2.12198 A9 2.03523 -0.00009 -0.00090 0.00107 0.00016 2.03539 A10 2.12558 0.00019 0.00122 -0.00109 0.00012 2.12570 A11 2.12225 -0.00010 -0.00024 -0.00001 -0.00026 2.12198 A12 2.03523 -0.00009 -0.00090 0.00107 0.00016 2.03539 D1 0.58797 0.00020 0.01052 0.03382 0.04434 0.63231 D2 -2.53465 0.00019 0.00758 0.03553 0.04311 -2.49155 D3 -2.53465 0.00019 0.00758 0.03553 0.04311 -2.49155 D4 0.62591 0.00019 0.00464 0.03723 0.04188 0.66778 D5 -3.08629 -0.00003 -0.00683 0.00363 -0.00320 -3.08949 D6 0.03771 -0.00002 -0.00395 0.00181 -0.00215 0.03557 D7 0.03568 -0.00002 -0.00381 0.00187 -0.00194 0.03374 D8 -3.12351 -0.00001 -0.00092 0.00004 -0.00088 -3.12438 D9 0.03568 -0.00002 -0.00381 0.00187 -0.00194 0.03374 D10 -3.12351 -0.00001 -0.00092 0.00004 -0.00088 -3.12438 D11 -3.08629 -0.00003 -0.00683 0.00363 -0.00320 -3.08949 D12 0.03771 -0.00002 -0.00395 0.00181 -0.00215 0.03557 Item Value Threshold Converged? Maximum Force 0.000627 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.057776 0.001800 NO RMS Displacement 0.022166 0.001200 NO Predicted change in Energy=-1.697088D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.431011 1.895336 0.433664 2 1 0 -3.432100 1.875765 0.827370 3 6 0 -1.769044 0.581966 0.299718 4 1 0 -2.406370 -0.234808 0.009438 5 6 0 -0.488890 0.357960 0.527158 6 1 0 0.170218 1.135466 0.863947 7 1 0 -0.057365 -0.615969 0.398681 8 6 0 -1.890047 3.048948 0.091265 9 1 0 -0.912636 3.106820 -0.348830 10 1 0 -2.412539 3.976443 0.225485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075903 0.000000 3 C 1.476849 2.172116 0.000000 4 H 2.172116 2.485086 1.075903 0.000000 5 C 2.478729 3.325107 1.319356 2.072712 0.000000 6 H 2.743891 3.677781 2.094148 3.040829 1.073483 7 H 3.455730 4.216794 2.091575 2.411352 1.072968 8 C 1.319356 2.072712 2.478729 3.325107 3.065071 9 H 2.094148 3.040829 2.743891 3.677781 2.916015 10 H 2.091575 2.411352 3.455730 4.216794 4.109118 6 7 8 9 10 6 H 0.000000 7 H 1.826415 0.000000 8 C 2.916015 4.109118 0.000000 9 H 2.555316 3.892226 1.073483 0.000000 10 H 3.892226 5.164019 1.072968 1.826415 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Omega: Change in point group or standard orientation. Old FWG=C01 [X(C4H6)] New FWG=C02 [X(C4H6)] 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 -0.315234 -0.667756 0.542623 2 1 0 -0.787121 -0.961434 1.463841 3 6 0 0.315234 0.667756 0.542623 4 1 0 0.787121 0.961434 1.463841 5 6 0 0.315234 1.499764 -0.481322 6 1 0 -0.184959 1.264199 -1.401475 7 1 0 0.803628 2.453763 -0.430174 8 6 0 -0.315234 -1.499764 -0.481322 9 1 0 0.184959 -1.264199 -1.401475 10 1 0 -0.803628 -2.453763 -0.430174 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0350292 5.6596764 4.6409579 Standard basis: 3-21G (6D, 7F) There are 24 symmetry adapted basis functions of A symmetry. There are 24 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.6396726930 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 24 24 NBsUse= 48 1.00D-06 NBFU= 24 24 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 (B) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Virtual (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=1517888. An orbital has undefined symmetry, so N**3 symmetry is turned off. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. SCF Done: E(RHF) = -154.055140204 A.U. after 13 cycles Convg = 0.3230D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 48 NBasis= 48 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 48 NOA= 15 NOB= 15 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1492953. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. 18 vectors produced by pass 0 Test12= 2.75D-15 5.56D-09 XBig12= 1.44D+01 2.91D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 2.75D-15 5.56D-09 XBig12= 6.85D-01 2.25D-01. 18 vectors produced by pass 2 Test12= 2.75D-15 5.56D-09 XBig12= 1.59D-02 3.80D-02. 18 vectors produced by pass 3 Test12= 2.75D-15 5.56D-09 XBig12= 1.34D-04 2.40D-03. 18 vectors produced by pass 4 Test12= 2.75D-15 5.56D-09 XBig12= 7.03D-07 1.81D-04. 18 vectors produced by pass 5 Test12= 2.75D-15 5.56D-09 XBig12= 5.82D-09 1.77D-05. 12 vectors produced by pass 6 Test12= 2.75D-15 5.56D-09 XBig12= 3.75D-11 1.57D-06. 3 vectors produced by pass 7 Test12= 2.75D-15 5.56D-09 XBig12= 2.00D-13 8.48D-08. 1 vectors produced by pass 8 Test12= 2.75D-15 5.56D-09 XBig12= 9.52D-16 5.67D-09. Inverted reduced A of dimension 124 with in-core refinement. Isotropic polarizability for W= 0.000000 36.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000009304 0.000039683 -0.000002269 2 1 -0.000006867 -0.000000972 -0.000015176 3 6 0.000026855 -0.000030726 0.000001162 4 1 -0.000003263 -0.000004199 0.000015816 5 6 0.000007463 -0.000014146 -0.000003837 6 1 0.000005122 -0.000017921 0.000003413 7 1 -0.000000669 -0.000000815 -0.000002361 8 6 -0.000006695 0.000014538 0.000003788 9 1 -0.000011830 0.000014497 -0.000002989 10 1 -0.000000812 0.000000060 0.000002454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039683 RMS 0.000013118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000074929 RMS 0.000027352 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. Second derivative matrix not updated -- analytic derivatives used. DE= -1.69D-05 DEPred=-1.70D-05 R= 9.93D-01 SS= 1.41D+00 RLast= 8.65D-02 DXNew= 9.8652D-01 2.5942D-01 Trust test= 9.93D-01 RLast= 8.65D-02 DXMaxT set to 5.87D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00402 0.02979 0.03213 0.03638 0.03794 Eigenvalues --- 0.05314 0.05398 0.12629 0.12778 0.13490 Eigenvalues --- 0.13978 0.15935 0.16076 0.19892 0.21072 Eigenvalues --- 0.36184 0.39092 0.39175 0.39816 0.39926 Eigenvalues --- 0.40111 0.40199 0.72679 0.73334 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.19447500D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98112 0.01888 Iteration 1 RMS(Cart)= 0.00115124 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.12D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03316 0.00000 -0.00001 0.00001 0.00001 2.03317 R2 2.79084 0.00007 -0.00002 0.00016 0.00013 2.79097 R3 2.49322 0.00002 0.00000 0.00001 0.00001 2.49323 R4 2.03316 0.00000 -0.00001 0.00001 0.00001 2.03317 R5 2.49322 0.00002 0.00000 0.00001 0.00001 2.49323 R6 2.02859 -0.00001 0.00000 -0.00002 -0.00002 2.02857 R7 2.02762 0.00000 0.00000 0.00001 0.00000 2.02762 R8 2.02859 -0.00001 0.00000 -0.00002 -0.00002 2.02857 R9 2.02762 0.00000 0.00000 0.00001 0.00000 2.02762 A1 2.01981 -0.00004 0.00001 -0.00027 -0.00026 2.01954 A2 2.08562 -0.00004 -0.00001 -0.00018 -0.00019 2.08543 A3 2.17763 0.00007 0.00000 0.00045 0.00045 2.17807 A4 2.01981 -0.00004 0.00001 -0.00027 -0.00026 2.01954 A5 2.17763 0.00007 0.00000 0.00045 0.00045 2.17807 A6 2.08562 -0.00004 -0.00001 -0.00018 -0.00019 2.08543 A7 2.12570 0.00002 0.00000 0.00021 0.00021 2.12591 A8 2.12198 -0.00001 0.00000 -0.00013 -0.00012 2.12186 A9 2.03539 -0.00001 0.00000 -0.00009 -0.00009 2.03530 A10 2.12570 0.00002 0.00000 0.00021 0.00021 2.12591 A11 2.12198 -0.00001 0.00000 -0.00013 -0.00012 2.12186 A12 2.03539 -0.00001 0.00000 -0.00009 -0.00009 2.03530 D1 0.63231 -0.00001 -0.00084 -0.00137 -0.00220 0.63011 D2 -2.49155 0.00000 -0.00081 -0.00118 -0.00199 -2.49354 D3 -2.49155 0.00000 -0.00081 -0.00118 -0.00199 -2.49354 D4 0.66778 0.00000 -0.00079 -0.00099 -0.00178 0.66600 D5 -3.08949 0.00001 0.00006 0.00012 0.00018 -3.08931 D6 0.03557 0.00001 0.00004 0.00009 0.00013 0.03570 D7 0.03374 0.00000 0.00004 -0.00008 -0.00004 0.03370 D8 -3.12438 0.00000 0.00002 -0.00010 -0.00009 -3.12447 D9 0.03374 0.00000 0.00004 -0.00008 -0.00004 0.03370 D10 -3.12438 0.00000 0.00002 -0.00010 -0.00009 -3.12447 D11 -3.08949 0.00001 0.00006 0.00012 0.00018 -3.08931 D12 0.03557 0.00001 0.00004 0.00009 0.00013 0.03570 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003005 0.001800 NO RMS Displacement 0.001151 0.001200 YES Predicted change in Energy=-8.184093D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.430971 1.895432 0.433298 2 1 0 -3.432524 1.875631 0.825819 3 6 0 -1.768907 0.581960 0.300073 4 1 0 -2.406570 -0.234993 0.011028 5 6 0 -0.488670 0.357711 0.526841 6 1 0 0.171082 1.135111 0.862580 7 1 0 -0.057674 -0.616519 0.398848 8 6 0 -1.890088 3.049289 0.091570 9 1 0 -0.912283 3.107796 -0.347540 10 1 0 -2.413179 3.976508 0.225377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075905 0.000000 3 C 1.476918 2.172007 0.000000 4 H 2.172007 2.484190 1.075905 0.000000 5 C 2.479087 3.325620 1.319363 2.072607 0.000000 6 H 2.744641 3.679089 2.094265 3.040824 1.073473 7 H 3.455955 4.216957 2.091513 2.411074 1.072969 8 C 1.319363 2.072607 2.479087 3.325620 3.065621 9 H 2.094265 3.040824 2.744641 3.679089 2.916669 10 H 2.091513 2.411074 3.455955 4.216957 4.109783 6 7 8 9 10 6 H 0.000000 7 H 1.826358 0.000000 8 C 2.916669 4.109783 0.000000 9 H 2.555299 3.893324 1.073473 0.000000 10 H 3.893324 5.164726 1.072969 1.826358 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 -0.314340 -0.668216 0.542590 2 1 0 -0.784836 -0.962721 1.464259 3 6 0 0.314340 0.668216 0.542590 4 1 0 0.784836 0.962721 1.464259 5 6 0 0.314340 1.500233 -0.481356 6 1 0 -0.184560 1.264249 -1.402092 7 1 0 0.801496 2.454833 -0.429575 8 6 0 -0.314340 -1.500233 -0.481356 9 1 0 0.184560 -1.264249 -1.402092 10 1 0 -0.801496 -2.454833 -0.429575 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0396531 5.6582285 4.6393642 Standard basis: 3-21G (6D, 7F) There are 24 symmetry adapted basis functions of A symmetry. There are 24 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.6339947678 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 24 24 NBsUse= 48 1.00D-06 NBFU= 24 24 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 (B) (A) (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) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (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=1517888. SCF Done: E(RHF) = -154.055140286 A.U. after 9 cycles Convg = 0.1250D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 48 NBasis= 48 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 48 NOA= 15 NOB= 15 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1492953. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. 18 vectors produced by pass 0 Test12= 2.75D-15 5.56D-09 XBig12= 1.44D+01 2.91D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 2.75D-15 5.56D-09 XBig12= 6.85D-01 2.25D-01. 18 vectors produced by pass 2 Test12= 2.75D-15 5.56D-09 XBig12= 1.59D-02 3.80D-02. 18 vectors produced by pass 3 Test12= 2.75D-15 5.56D-09 XBig12= 1.34D-04 2.41D-03. 18 vectors produced by pass 4 Test12= 2.75D-15 5.56D-09 XBig12= 7.03D-07 1.80D-04. 18 vectors produced by pass 5 Test12= 2.75D-15 5.56D-09 XBig12= 5.81D-09 1.76D-05. 12 vectors produced by pass 6 Test12= 2.75D-15 5.56D-09 XBig12= 3.75D-11 1.58D-06. 3 vectors produced by pass 7 Test12= 2.75D-15 5.56D-09 XBig12= 2.00D-13 8.48D-08. 1 vectors produced by pass 8 Test12= 2.75D-15 5.56D-09 XBig12= 9.53D-16 5.67D-09. Inverted reduced A of dimension 124 with in-core refinement. Isotropic polarizability for W= 0.000000 36.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000000053 -0.000000421 0.000000144 2 1 -0.000000029 -0.000000027 -0.000000074 3 6 -0.000000323 0.000000283 -0.000000127 4 1 -0.000000032 -0.000000004 0.000000078 5 6 0.000000178 0.000000084 -0.000000001 6 1 -0.000000080 0.000000104 0.000000142 7 1 0.000000017 0.000000003 -0.000000081 8 6 0.000000172 0.000000094 -0.000000021 9 1 0.000000023 -0.000000132 -0.000000138 10 1 0.000000021 0.000000016 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000421 RMS 0.000000139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000527 RMS 0.000000192 Search for a local minimum. Step number 5 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. Second derivative matrix not updated -- analytic derivatives used. DE= -8.19D-08 DEPred=-8.18D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 4.10D-03 DXMaxT set to 5.87D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00400 0.02977 0.03211 0.03638 0.03792 Eigenvalues --- 0.05313 0.05397 0.12629 0.12779 0.13493 Eigenvalues --- 0.13977 0.15933 0.16077 0.19882 0.21064 Eigenvalues --- 0.36166 0.39091 0.39174 0.39816 0.39925 Eigenvalues --- 0.40112 0.40200 0.72672 0.73329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99371 0.00621 0.00009 Iteration 1 RMS(Cart)= 0.00000782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.35D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03317 0.00000 0.00000 0.00000 0.00000 2.03317 R2 2.79097 0.00000 0.00000 0.00000 0.00000 2.79097 R3 2.49323 0.00000 0.00000 0.00000 0.00000 2.49323 R4 2.03317 0.00000 0.00000 0.00000 0.00000 2.03317 R5 2.49323 0.00000 0.00000 0.00000 0.00000 2.49323 R6 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 R7 2.02762 0.00000 0.00000 0.00000 0.00000 2.02762 R8 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 R9 2.02762 0.00000 0.00000 0.00000 0.00000 2.02762 A1 2.01954 0.00000 0.00000 0.00000 0.00000 2.01955 A2 2.08543 0.00000 0.00000 0.00000 0.00000 2.08543 A3 2.17807 0.00000 0.00000 0.00000 0.00000 2.17807 A4 2.01954 0.00000 0.00000 0.00000 0.00000 2.01955 A5 2.17807 0.00000 0.00000 0.00000 0.00000 2.17807 A6 2.08543 0.00000 0.00000 0.00000 0.00000 2.08543 A7 2.12591 0.00000 0.00000 0.00000 0.00000 2.12590 A8 2.12186 0.00000 0.00000 0.00000 0.00000 2.12186 A9 2.03530 0.00000 0.00000 0.00000 0.00000 2.03531 A10 2.12591 0.00000 0.00000 0.00000 0.00000 2.12590 A11 2.12186 0.00000 0.00000 0.00000 0.00000 2.12186 A12 2.03530 0.00000 0.00000 0.00000 0.00000 2.03531 D1 0.63011 0.00000 0.00001 0.00000 0.00001 0.63012 D2 -2.49354 0.00000 0.00001 0.00000 0.00001 -2.49353 D3 -2.49354 0.00000 0.00001 0.00000 0.00001 -2.49353 D4 0.66600 0.00000 0.00001 0.00000 0.00001 0.66601 D5 -3.08931 0.00000 0.00000 0.00000 0.00000 -3.08931 D6 0.03570 0.00000 0.00000 0.00000 0.00000 0.03570 D7 0.03370 0.00000 0.00000 0.00000 0.00000 0.03370 D8 -3.12447 0.00000 0.00000 0.00000 0.00000 -3.12447 D9 0.03370 0.00000 0.00000 0.00000 0.00000 0.03370 D10 -3.12447 0.00000 0.00000 0.00000 0.00000 -3.12447 D11 -3.08931 0.00000 0.00000 0.00000 0.00000 -3.08931 D12 0.03570 0.00000 0.00000 0.00000 0.00000 0.03570 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-4.669920D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4769 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3194 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0759 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3194 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0735 -DE/DX = 0.0 ! ! R7 R(5,7) 1.073 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0735 -DE/DX = 0.0 ! ! R9 R(8,10) 1.073 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.7113 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.4863 -DE/DX = 0.0 ! ! A3 A(3,1,8) 124.7945 -DE/DX = 0.0 ! ! A4 A(1,3,4) 115.7113 -DE/DX = 0.0 ! ! A5 A(1,3,5) 124.7945 -DE/DX = 0.0 ! ! A6 A(4,3,5) 119.4863 -DE/DX = 0.0 ! ! A7 A(3,5,6) 121.8054 -DE/DX = 0.0 ! ! A8 A(3,5,7) 121.5738 -DE/DX = 0.0 ! ! A9 A(6,5,7) 116.6144 -DE/DX = 0.0 ! ! A10 A(1,8,9) 121.8054 -DE/DX = 0.0 ! ! A11 A(1,8,10) 121.5738 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.6144 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 36.1024 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -142.8692 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) -142.8692 -DE/DX = 0.0 ! ! D4 D(8,1,3,5) 38.1592 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) -177.0046 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 2.0455 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) 1.9309 -DE/DX = 0.0 ! ! D8 D(3,1,8,10) -179.019 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 1.9309 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) -179.019 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) -177.0046 -DE/DX = 0.0 ! ! D12 D(4,3,5,7) 2.0455 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.430971 1.895432 0.433298 2 1 0 -3.432524 1.875631 0.825819 3 6 0 -1.768907 0.581960 0.300073 4 1 0 -2.406570 -0.234993 0.011028 5 6 0 -0.488670 0.357711 0.526841 6 1 0 0.171082 1.135111 0.862580 7 1 0 -0.057674 -0.616519 0.398848 8 6 0 -1.890088 3.049289 0.091570 9 1 0 -0.912283 3.107796 -0.347540 10 1 0 -2.413179 3.976508 0.225377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075905 0.000000 3 C 1.476918 2.172007 0.000000 4 H 2.172007 2.484190 1.075905 0.000000 5 C 2.479087 3.325620 1.319363 2.072607 0.000000 6 H 2.744641 3.679089 2.094265 3.040824 1.073473 7 H 3.455955 4.216957 2.091513 2.411074 1.072969 8 C 1.319363 2.072607 2.479087 3.325620 3.065621 9 H 2.094265 3.040824 2.744641 3.679089 2.916669 10 H 2.091513 2.411074 3.455955 4.216957 4.109783 6 7 8 9 10 6 H 0.000000 7 H 1.826358 0.000000 8 C 2.916669 4.109783 0.000000 9 H 2.555299 3.893324 1.073473 0.000000 10 H 3.893324 5.164726 1.072969 1.826358 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 -0.314340 -0.668216 0.542590 2 1 0 -0.784836 -0.962721 1.464259 3 6 0 0.314340 0.668216 0.542590 4 1 0 0.784836 0.962721 1.464259 5 6 0 0.314340 1.500233 -0.481356 6 1 0 -0.184560 1.264249 -1.402092 7 1 0 0.801496 2.454833 -0.429575 8 6 0 -0.314340 -1.500233 -0.481356 9 1 0 0.184560 -1.264249 -1.402092 10 1 0 -0.801496 -2.454833 -0.429575 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0396531 5.6582285 4.6393642 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (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) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17752 -11.17719 -11.16476 -11.16475 -1.09226 Alpha occ. eigenvalues -- -0.99938 -0.83682 -0.72884 -0.67339 -0.61042 Alpha occ. eigenvalues -- -0.59697 -0.52534 -0.48615 -0.42506 -0.33418 Alpha virt. eigenvalues -- 0.13836 0.24787 0.28831 0.30833 0.32973 Alpha virt. eigenvalues -- 0.35291 0.37528 0.40650 0.53430 0.56685 Alpha virt. eigenvalues -- 0.63078 0.85974 0.91165 0.96348 0.96962 Alpha virt. eigenvalues -- 1.03345 1.09703 1.10494 1.12013 1.12961 Alpha virt. eigenvalues -- 1.13607 1.30475 1.32843 1.36676 1.40199 Alpha virt. eigenvalues -- 1.40505 1.44324 1.61966 1.63299 1.72002 Alpha virt. eigenvalues -- 1.78402 2.03600 2.08946 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.221676 0.397567 0.322510 -0.037919 -0.090977 -0.001262 2 H 0.397567 0.446363 -0.037919 0.000050 0.001652 0.000094 3 C 0.322510 -0.037919 5.221676 0.397567 0.543489 -0.053924 4 H -0.037919 0.000050 0.397567 0.446363 -0.038847 0.002202 5 C -0.090977 0.001652 0.543489 -0.038847 5.197846 0.398365 6 H -0.001262 0.000094 -0.053924 0.002202 0.398365 0.456170 7 H 0.002749 -0.000040 -0.050895 -0.001959 0.393828 -0.020511 8 C 0.543489 -0.038847 -0.090977 0.001652 0.000879 0.001898 9 H -0.053924 0.002202 -0.001262 0.000094 0.001898 0.001199 10 H -0.050895 -0.001959 0.002749 -0.000040 -0.000018 -0.000023 7 8 9 10 1 C 0.002749 0.543489 -0.053924 -0.050895 2 H -0.000040 -0.038847 0.002202 -0.001959 3 C -0.050895 -0.090977 -0.001262 0.002749 4 H -0.001959 0.001652 0.000094 -0.000040 5 C 0.393828 0.000879 0.001898 -0.000018 6 H -0.020511 0.001898 0.001199 -0.000023 7 H 0.462370 -0.000018 -0.000023 0.000001 8 C -0.000018 5.197846 0.398365 0.393828 9 H -0.000023 0.398365 0.456170 -0.020511 10 H 0.000001 0.393828 -0.020511 0.462370 Mulliken atomic charges: 1 1 C -0.253014 2 H 0.230836 3 C -0.253014 4 H 0.230836 5 C -0.408114 6 H 0.215793 7 H 0.214498 8 C -0.408114 9 H 0.215793 10 H 0.214498 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022177 3 C -0.022177 5 C 0.022177 8 C 0.022177 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.026634 2 H 0.022294 3 C 0.026634 4 H 0.022294 5 C -0.134470 6 H 0.047277 7 H 0.038265 8 C -0.134470 9 H 0.047277 10 H 0.038265 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.048928 2 H 0.000000 3 C 0.048928 4 H 0.000000 5 C -0.048928 6 H 0.000000 7 H 0.000000 8 C -0.048928 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 303.2119 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0661 Tot= 0.0661 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.5702 YY= -24.0790 ZZ= -23.1860 XY= 2.0668 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6251 YY= 0.8661 ZZ= 1.7591 XY= 2.0668 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.6125 XYY= 0.0000 XXY= 0.0000 XXZ= 1.1563 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.3317 XYZ= 1.7703 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -54.4172 YYYY= -253.5135 ZZZZ= -86.5291 XXXY= -32.9116 XXXZ= 0.0000 YYYX= -16.9905 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -52.4419 XXZZ= -23.5380 YYZZ= -58.8896 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -9.7738 N-N= 1.056339947678D+02 E-N=-5.691274243295D+02 KE= 1.537352080208D+02 Symmetry A KE= 7.810437454111D+01 Symmetry B KE= 7.563083347967D+01 Exact polarizability: 17.746 10.018 51.303 0.000 0.000 41.806 Approx polarizability: 15.283 7.293 38.947 0.000 0.000 38.685 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -0.5821 -0.0697 -0.0339 0.0013 0.2815 0.3518 Low frequencies --- 170.7849 310.8118 518.1261 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A B Frequencies -- 170.7849 310.8118 518.1261 Red. masses -- 1.6138 2.3743 1.3502 Frc consts -- 0.0277 0.1351 0.2136 IR Inten -- 0.0605 0.0183 16.5992 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.05 0.05 0.04 -0.03 -0.09 0.09 0.03 -0.06 2 1 0.41 -0.23 0.14 0.18 0.03 0.01 -0.22 0.18 -0.17 3 6 -0.11 0.05 0.05 -0.04 0.03 -0.09 0.09 0.03 0.06 4 1 -0.41 0.23 0.14 -0.18 -0.03 0.01 -0.22 0.18 0.17 5 6 0.07 -0.06 -0.05 0.07 0.21 0.06 -0.05 -0.03 0.02 6 1 0.38 -0.22 -0.17 0.27 0.37 -0.09 0.18 -0.33 -0.03 7 1 -0.09 0.02 0.00 -0.01 0.23 0.36 -0.45 0.18 0.00 8 6 -0.07 0.06 -0.05 -0.07 -0.21 0.06 -0.05 -0.03 -0.02 9 1 -0.38 0.22 -0.17 -0.27 -0.37 -0.09 0.18 -0.33 0.03 10 1 0.09 -0.02 0.00 0.01 -0.23 0.36 -0.45 0.18 0.00 4 5 6 B A A Frequencies -- 700.8909 844.5332 927.1440 Red. masses -- 1.7450 1.6245 2.4815 Frc consts -- 0.5051 0.6827 1.2568 IR Inten -- 9.0222 6.9954 0.0828 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.10 -0.14 -0.12 0.09 -0.04 0.13 0.16 -0.07 2 1 0.16 -0.10 -0.11 0.14 0.07 0.08 0.14 0.16 -0.07 3 6 -0.02 0.10 0.14 0.12 -0.09 -0.04 -0.13 -0.16 -0.07 4 1 0.16 -0.10 0.11 -0.14 -0.07 0.08 -0.14 -0.16 -0.07 5 6 0.01 -0.06 0.04 -0.01 -0.04 0.03 -0.04 -0.13 0.04 6 1 -0.27 -0.25 0.24 0.23 -0.22 -0.06 -0.02 0.28 -0.07 7 1 0.23 -0.15 -0.39 -0.52 0.21 0.18 0.18 -0.26 0.44 8 6 0.01 -0.06 -0.04 0.01 0.04 0.03 0.04 0.13 0.04 9 1 -0.27 -0.25 -0.24 -0.23 0.22 -0.06 0.02 -0.28 -0.07 10 1 0.23 -0.15 0.39 0.52 -0.21 0.18 -0.18 0.26 0.44 7 8 9 A B A Frequencies -- 1109.5772 1118.2055 1152.7357 Red. masses -- 1.1822 1.2507 1.2609 Frc consts -- 0.8576 0.9214 0.9871 IR Inten -- 13.6108 144.1268 0.0555 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.04 -0.05 0.04 2 1 0.28 -0.11 0.11 0.17 -0.08 0.06 -0.46 -0.02 -0.20 3 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 0.05 0.04 4 1 -0.28 0.11 0.11 0.17 -0.08 -0.06 0.46 0.02 -0.20 5 6 0.08 -0.02 -0.03 -0.09 0.04 0.03 0.04 -0.05 -0.04 6 1 -0.49 0.21 0.22 0.49 -0.23 -0.21 0.04 0.17 -0.09 7 1 -0.21 0.12 0.04 0.29 -0.14 -0.10 -0.31 0.11 0.30 8 6 -0.08 0.02 -0.03 -0.09 0.04 -0.03 -0.04 0.05 -0.04 9 1 0.49 -0.21 0.22 0.49 -0.23 0.21 -0.04 -0.17 -0.09 10 1 0.21 -0.12 0.04 0.29 -0.14 0.10 0.31 -0.11 0.30 10 11 12 B A B Frequencies -- 1161.9177 1194.3359 1240.5486 Red. masses -- 1.1694 1.4276 1.5470 Frc consts -- 0.9302 1.1998 1.4027 IR Inten -- 6.5722 0.2598 9.0829 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.01 0.11 0.02 -0.03 0.02 0.08 -0.07 2 1 0.45 -0.28 0.15 -0.12 0.50 0.00 0.21 0.26 0.09 3 6 -0.06 0.02 0.01 -0.11 -0.02 -0.03 0.02 0.08 0.07 4 1 0.45 -0.28 -0.15 0.12 -0.50 0.00 0.21 0.26 -0.09 5 6 0.05 -0.01 -0.01 0.06 0.02 0.03 -0.04 -0.11 -0.01 6 1 0.12 -0.11 -0.03 -0.06 -0.30 0.17 0.07 0.29 -0.16 7 1 -0.35 0.19 0.07 -0.16 0.14 -0.22 0.06 -0.18 0.46 8 6 0.05 -0.01 0.01 -0.06 -0.02 0.03 -0.04 -0.11 0.01 9 1 0.12 -0.11 0.03 0.06 0.30 0.17 0.07 0.29 0.16 10 1 -0.35 0.19 -0.07 0.16 -0.14 -0.22 0.06 -0.18 -0.46 13 14 15 B A B Frequencies -- 1452.5393 1487.3560 1603.0883 Red. masses -- 1.3162 1.2829 1.1673 Frc consts -- 1.6361 1.6722 1.7674 IR Inten -- 0.6560 0.1359 1.4784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.06 -0.03 -0.02 0.07 0.01 0.05 0.06 2 1 0.13 0.50 0.31 0.11 0.50 0.32 -0.10 -0.25 -0.09 3 6 -0.04 -0.01 -0.06 0.03 0.02 0.07 0.01 0.05 -0.06 4 1 0.13 0.50 -0.31 -0.11 -0.50 0.32 -0.10 -0.25 0.09 5 6 0.03 -0.01 0.09 -0.03 0.00 -0.08 -0.01 0.01 -0.02 6 1 -0.05 -0.28 0.21 0.05 0.28 -0.20 -0.12 -0.38 0.15 7 1 0.01 -0.01 0.04 -0.01 -0.01 -0.01 0.12 -0.10 0.45 8 6 0.03 -0.01 -0.09 0.03 0.00 -0.08 -0.01 0.01 0.02 9 1 -0.05 -0.28 -0.21 -0.05 -0.28 -0.20 -0.12 -0.38 -0.15 10 1 0.01 -0.01 -0.04 0.01 0.01 -0.01 0.12 -0.10 -0.45 16 17 18 A A B Frequencies -- 1620.0882 1830.0338 1849.9581 Red. masses -- 1.2525 4.3938 3.4464 Frc consts -- 1.9368 8.6697 6.9492 IR Inten -- 10.2139 1.4399 2.6981 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.09 0.04 0.04 0.23 0.17 0.02 0.15 0.19 2 1 -0.06 -0.15 -0.08 -0.11 -0.16 0.00 -0.17 -0.34 -0.03 3 6 -0.03 -0.09 0.04 -0.04 -0.23 0.17 0.02 0.15 -0.19 4 1 0.06 0.15 -0.08 0.11 0.16 0.00 -0.17 -0.34 0.03 5 6 0.01 0.00 0.02 0.01 0.18 -0.19 0.00 -0.15 0.17 6 1 0.13 0.37 -0.15 -0.14 -0.41 0.00 0.17 0.31 0.00 7 1 -0.15 0.12 -0.49 0.14 0.11 0.30 -0.18 -0.07 -0.29 8 6 -0.01 0.00 0.02 -0.01 -0.18 -0.19 0.00 -0.15 -0.17 9 1 -0.13 -0.37 -0.15 0.14 0.41 0.00 0.17 0.31 0.00 10 1 0.15 -0.12 -0.49 -0.14 -0.11 0.30 -0.18 -0.07 0.29 19 20 21 B A B Frequencies -- 3307.8103 3315.7557 3322.0847 Red. masses -- 1.0781 1.0641 1.0734 Frc consts -- 6.9500 6.8928 6.9800 IR Inten -- 5.3471 19.5537 12.6367 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.05 -0.02 -0.01 0.03 0.01 0.00 -0.03 2 1 -0.28 -0.17 0.55 0.18 0.12 -0.36 -0.12 -0.07 0.24 3 6 0.02 0.01 0.05 0.02 0.01 0.03 0.01 0.00 0.03 4 1 -0.28 -0.17 -0.55 -0.18 -0.12 -0.36 -0.12 -0.07 -0.24 5 6 0.00 -0.02 0.01 0.00 -0.03 0.03 0.00 0.03 -0.04 6 1 -0.07 -0.04 -0.13 -0.17 -0.08 -0.31 0.24 0.12 0.43 7 1 0.12 0.23 0.02 0.20 0.39 0.03 -0.19 -0.36 -0.03 8 6 0.00 -0.02 -0.01 0.00 0.03 0.03 0.00 0.03 0.04 9 1 -0.07 -0.04 0.13 0.17 0.08 -0.31 0.24 0.12 -0.43 10 1 0.12 0.23 -0.02 -0.20 -0.39 0.03 -0.19 -0.36 0.03 22 23 24 A B A Frequencies -- 3331.7523 3395.8181 3399.0156 Red. masses -- 1.0884 1.1146 1.1148 Frc consts -- 7.1187 7.5728 7.5886 IR Inten -- 3.7501 25.4765 7.5947 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.04 0.00 0.00 -0.01 0.01 0.00 -0.01 2 1 -0.24 -0.15 0.47 -0.04 -0.02 0.09 -0.05 -0.03 0.10 3 6 -0.02 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 -0.01 4 1 0.24 0.15 0.47 -0.04 -0.02 -0.09 0.05 0.03 0.10 5 6 0.01 -0.01 0.03 0.04 0.05 0.03 -0.04 -0.05 -0.03 6 1 -0.18 -0.09 -0.32 -0.22 -0.10 -0.40 0.22 0.10 0.41 7 1 0.10 0.20 0.01 -0.23 -0.46 -0.02 0.23 0.45 0.02 8 6 -0.01 0.01 0.03 0.04 0.05 -0.03 0.04 0.05 -0.03 9 1 0.18 0.09 -0.32 -0.22 -0.10 0.40 -0.22 -0.10 0.41 10 1 -0.10 -0.20 0.01 -0.23 -0.46 0.02 -0.23 -0.45 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 81.88610 318.95870 389.00615 X 0.25723 0.00000 0.96635 Y 0.96635 0.00000 -0.25723 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.05774 0.27155 0.22265 Rotational constants (GHZ): 22.03965 5.65823 4.63936 Zero-point vibrational energy 241435.8 (Joules/Mol) 57.70454 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 245.72 447.19 745.47 1008.42 1215.09 (Kelvin) 1333.95 1596.43 1608.85 1658.53 1671.74 1718.38 1784.87 2089.88 2139.97 2306.48 2330.94 2633.01 2661.67 4759.20 4770.63 4779.73 4793.64 4885.82 4890.42 Zero-point correction= 0.091958 (Hartree/Particle) Thermal correction to Energy= 0.096382 Thermal correction to Enthalpy= 0.097326 Thermal correction to Gibbs Free Energy= 0.066117 Sum of electronic and zero-point Energies= -153.963182 Sum of electronic and thermal Energies= -153.958758 Sum of electronic and thermal Enthalpies= -153.957814 Sum of electronic and thermal Free Energies= -153.989023 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 60.481 14.280 65.684 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 22.456 Vibrational 58.703 8.319 5.344 Vibration 1 0.626 1.878 2.427 Vibration 2 0.700 1.653 1.358 Vibration 3 0.873 1.210 0.614 Q Log10(Q) Ln(Q) Total Bot 0.387428D-30 -30.411809 -70.025777 Total V=0 0.768884D+12 11.885861 27.368206 Vib (Bot) 0.137503D-41 -41.861688 -96.390098 Vib (Bot) 1 0.117970D+01 0.071770 0.165257 Vib (Bot) 2 0.608097D+00 -0.216027 -0.497420 Vib (Bot) 3 0.312069D+00 -0.505750 -1.164531 Vib (V=0) 0.272886D+01 0.435982 1.003886 Vib (V=0) 1 0.178128D+01 0.250733 0.577333 Vib (V=0) 2 0.128726D+01 0.109667 0.252518 Vib (V=0) 3 0.108940D+01 0.037186 0.085623 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.180413D+05 4.256267 9.800417 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z 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Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 15:06:03 2013.