Entering Link 1 = C:\G09W\l1.exe PID= 7784. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 13-Feb-2014 ****************************************** %chk=F:\CompPHYS\Diels-Alder\Butadiene\JG_Butadiene_Opt_DFT631g(d)_keywords.chk ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d) geom=connectivity int=ultrafine scf=co nver=9 ---------------------------------------------------------------------- 1/7=10,14=-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=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-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=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.3252 -0.04065 0. C 0.71252 -0.64359 1.11557 H 0.572 -0.4248 -0.99885 H 1.30612 -1.56762 1.11557 H 0.46572 -0.25944 2.11442 C -0.50713 1.25504 0. C -0.89444 1.85798 1.11557 H -0.75392 1.63919 -0.99885 H -1.48805 2.78201 1.11557 H -0.64764 1.47384 2.11442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(2,4) 1.0983 estimate D2E/DX2 ! ! R5 R(2,5) 1.0983 estimate D2E/DX2 ! ! R6 R(6,7) 1.3259 estimate D2E/DX2 ! ! R7 R(6,8) 1.0983 estimate D2E/DX2 ! ! R8 R(7,9) 1.0983 estimate D2E/DX2 ! ! R9 R(7,10) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.718 estimate D2E/DX2 ! ! A2 A(2,1,6) 122.7159 estimate D2E/DX2 ! ! A3 A(3,1,6) 114.5661 estimate D2E/DX2 ! ! A4 A(1,2,4) 122.7159 estimate D2E/DX2 ! ! A5 A(1,2,5) 122.718 estimate D2E/DX2 ! ! A6 A(4,2,5) 114.5661 estimate D2E/DX2 ! ! A7 A(1,6,7) 122.7159 estimate D2E/DX2 ! ! A8 A(1,6,8) 114.5661 estimate D2E/DX2 ! ! A9 A(7,6,8) 122.718 estimate D2E/DX2 ! ! A10 A(6,7,9) 122.7159 estimate D2E/DX2 ! ! A11 A(6,7,10) 122.718 estimate D2E/DX2 ! ! A12 A(9,7,10) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -0.0002 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -179.9998 estimate D2E/DX2 ! ! D3 D(6,1,2,4) -179.9988 estimate D2E/DX2 ! ! D4 D(6,1,2,5) 0.0016 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -179.9987 estimate D2E/DX2 ! ! D7 D(3,1,6,7) -179.9987 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 0.0025 estimate D2E/DX2 ! ! D9 D(1,6,7,9) -179.9988 estimate D2E/DX2 ! ! D10 D(1,6,7,10) 0.0016 estimate D2E/DX2 ! ! D11 D(8,6,7,9) -0.0002 estimate D2E/DX2 ! ! D12 D(8,6,7,10) -179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.325203 -0.040650 0.000000 2 6 0 0.712520 -0.643589 1.115573 3 1 0 0.571999 -0.424799 -0.998851 4 1 0 1.306121 -1.567617 1.115573 5 1 0 0.465721 -0.259443 2.114424 6 6 0 -0.507127 1.255045 0.000000 7 6 0 -0.894444 1.857983 1.115573 8 1 0 -0.753924 1.639193 -0.998851 9 1 0 -1.488045 2.782011 1.115573 10 1 0 -0.647645 1.473837 2.114424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098263 2.130353 0.000000 4 H 2.130336 1.098267 2.513117 0.000000 5 H 2.130353 1.098263 3.119474 1.848052 0.000000 6 C 1.540000 2.517311 2.232508 3.535505 2.776850 7 C 2.517311 2.973247 3.439817 4.071514 2.707627 8 H 2.232508 3.439817 2.453189 4.358693 3.845105 9 H 3.535505 4.071514 4.358693 5.169781 3.750379 10 H 2.776850 2.707627 3.845105 3.750379 2.060058 6 7 8 9 10 6 C 0.000000 7 C 1.325916 0.000000 8 H 1.098263 2.130353 0.000000 9 H 2.130336 1.098267 2.513117 0.000000 10 H 2.130353 1.098263 3.119474 1.848052 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 0.000000 0.770000 0.594972 2 6 0 0.000000 1.486624 -0.520601 3 1 0 0.000022 1.226595 1.593823 4 1 0 0.000019 2.584890 -0.520601 5 1 0 -0.000026 1.030029 -1.519452 6 6 0 0.000000 -0.770000 0.594972 7 6 0 0.000000 -1.486624 -0.520601 8 1 0 -0.000022 -1.226595 1.593823 9 1 0 -0.000019 -2.584890 -0.520601 10 1 0 0.000026 -1.030029 -1.519452 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9706370 5.8826683 4.5441243 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 262144 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 104.3234297868 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4602111. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.981128458 A.U. after 13 cycles Convg = 0.1188D-09 -V/T = 2.0110 ********************************************************************** 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) (B) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19557 -10.19537 -10.18274 -10.18273 -0.79470 Alpha occ. eigenvalues -- -0.72360 -0.60929 -0.52610 -0.48328 -0.43825 Alpha occ. eigenvalues -- -0.41303 -0.36474 -0.33689 -0.31382 -0.23103 Alpha virt. eigenvalues -- -0.02296 0.08944 0.10216 0.11008 0.15104 Alpha virt. eigenvalues -- 0.18033 0.19994 0.20610 0.31126 0.33145 Alpha virt. eigenvalues -- 0.43586 0.46400 0.52566 0.55105 0.56507 Alpha virt. eigenvalues -- 0.59657 0.62696 0.63952 0.68681 0.68794 Alpha virt. eigenvalues -- 0.69297 0.82783 0.84728 0.87243 0.88953 Alpha virt. eigenvalues -- 0.94228 0.94393 0.98459 1.07090 1.07594 Alpha virt. eigenvalues -- 1.17530 1.21655 1.35638 1.45962 1.46737 Alpha virt. eigenvalues -- 1.51245 1.65163 1.73360 1.75964 1.87973 Alpha virt. eigenvalues -- 1.97854 1.99350 2.09316 2.15284 2.19963 Alpha virt. eigenvalues -- 2.24284 2.31244 2.50791 2.53424 2.54453 Alpha virt. eigenvalues -- 2.66028 2.85880 3.01277 4.05873 4.15082 Alpha virt. eigenvalues -- 4.18924 4.44851 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.772885 0.663353 0.362800 -0.022920 -0.029298 0.421151 2 C 0.663353 5.048942 -0.053629 0.363479 0.361948 -0.036674 3 H 0.362800 -0.053629 0.603555 -0.006740 0.005479 -0.042768 4 H -0.022920 0.363479 -0.006740 0.563504 -0.043460 0.004228 5 H -0.029298 0.361948 0.005479 -0.043460 0.568366 -0.015270 6 C 0.421151 -0.036674 -0.042768 0.004228 -0.015270 4.772885 7 C -0.036674 -0.023607 0.005661 0.000191 0.005401 0.663353 8 H -0.042768 0.005661 -0.004330 -0.000143 0.000085 0.362800 9 H 0.004228 0.000191 -0.000143 0.000000 -0.000150 -0.022920 10 H -0.015270 0.005401 0.000085 -0.000150 0.006384 -0.029298 7 8 9 10 1 C -0.036674 -0.042768 0.004228 -0.015270 2 C -0.023607 0.005661 0.000191 0.005401 3 H 0.005661 -0.004330 -0.000143 0.000085 4 H 0.000191 -0.000143 0.000000 -0.000150 5 H 0.005401 0.000085 -0.000150 0.006384 6 C 0.663353 0.362800 -0.022920 -0.029298 7 C 5.048942 -0.053629 0.363479 0.361948 8 H -0.053629 0.603555 -0.006740 0.005479 9 H 0.363479 -0.006740 0.563504 -0.043460 10 H 0.361948 0.005479 -0.043460 0.568366 Mulliken atomic charges: 1 1 C -0.077486 2 C -0.335067 3 H 0.130028 4 H 0.142010 5 H 0.140515 6 C -0.077486 7 C -0.335067 8 H 0.130028 9 H 0.142010 10 H 0.140515 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052541 2 C -0.052541 6 C 0.052541 7 C -0.052541 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 303.9449 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0915 Tot= 0.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.9777 YY= -23.0355 ZZ= -22.2033 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5722 YY= 1.3700 ZZ= 2.2022 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.9466 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1816 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3507 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.9744 YYYY= -255.2900 ZZZZ= -100.0272 XXXY= -0.0002 XXXZ= 0.0000 YYYX= 0.0004 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -57.0803 XXZZ= -24.0236 YYZZ= -62.4427 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.043234297868D+02 E-N=-5.690308280297D+02 KE= 1.542834704707D+02 Symmetry A KE= 7.823039545515D+01 Symmetry B KE= 7.605307501556D+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 -0.021297666 0.033159044 -0.011578243 2 6 0.010428694 -0.016235959 0.013587384 3 1 0.000236619 -0.000368933 0.007949043 4 1 -0.004021101 0.006258870 -0.002165300 5 1 0.001448831 -0.002254426 -0.007792885 6 6 0.021297666 -0.033159044 -0.011578243 7 6 -0.010428694 0.016235959 0.013587384 8 1 -0.000236619 0.000368933 0.007949043 9 1 0.004021101 -0.006258870 -0.002165300 10 1 -0.001448831 0.002254426 -0.007792885 ------------------------------------------------------------------- Cartesian Forces: Max 0.033159044 RMS 0.012742241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024433951 RMS 0.007927585 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 --- 0.00237 0.01763 0.01763 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.33875 0.60481 0.60481 RFO step: Lambda=-7.48072041D-03 EMin= 2.36824124D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09684139 RMS(Int)= 0.00295619 Iteration 2 RMS(Cart)= 0.00368416 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000015 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 3.03D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 0.01091 0.00000 0.01782 0.01782 2.52344 R2 2.07542 -0.00705 0.00000 -0.02035 -0.02035 2.05506 R3 2.91018 -0.02443 0.00000 -0.08349 -0.08349 2.82669 R4 2.07542 -0.00744 0.00000 -0.02149 -0.02149 2.05394 R5 2.07542 -0.00820 0.00000 -0.02369 -0.02369 2.05173 R6 2.50562 0.01091 0.00000 0.01782 0.01782 2.52344 R7 2.07542 -0.00705 0.00000 -0.02035 -0.02035 2.05506 R8 2.07542 -0.00744 0.00000 -0.02149 -0.02149 2.05394 R9 2.07542 -0.00820 0.00000 -0.02369 -0.02369 2.05173 A1 2.14183 -0.01208 0.00000 -0.05916 -0.05916 2.08267 A2 2.14180 0.01648 0.00000 0.07244 0.07244 2.21423 A3 1.99956 -0.00440 0.00000 -0.01327 -0.01327 1.98628 A4 2.14180 -0.00244 0.00000 -0.01457 -0.01457 2.12722 A5 2.14183 0.00039 0.00000 0.00231 0.00231 2.14415 A6 1.99956 0.00205 0.00000 0.01226 0.01226 2.01181 A7 2.14180 0.01648 0.00000 0.07244 0.07244 2.21423 A8 1.99956 -0.00440 0.00000 -0.01327 -0.01327 1.98628 A9 2.14183 -0.01208 0.00000 -0.05916 -0.05916 2.08267 A10 2.14180 -0.00244 0.00000 -0.01457 -0.01457 2.12722 A11 2.14183 0.00039 0.00000 0.00231 0.00231 2.14415 A12 1.99956 0.00205 0.00000 0.01226 0.01226 2.01181 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D2 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D3 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D4 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D5 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 D6 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14156 D7 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14156 D8 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D9 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D10 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D11 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D12 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 Item Value Threshold Converged? Maximum Force 0.024434 0.000015 NO RMS Force 0.007928 0.000010 NO Maximum Displacement 0.226800 0.000060 NO RMS Displacement 0.095968 0.000040 NO Predicted change in Energy=-3.849068D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.313273 -0.022060 0.042551 2 6 0 0.746259 -0.696113 1.110878 3 1 0 0.550533 -0.391363 -0.952417 4 1 0 1.331489 -1.607117 1.016427 5 1 0 0.542809 -0.379460 2.129281 6 6 0 -0.495197 1.236454 0.042551 7 6 0 -0.928183 1.910507 1.110878 8 1 0 -0.732457 1.605757 -0.952417 9 1 0 -1.513413 2.821511 1.016427 10 1 0 -0.724733 1.593854 2.129281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335346 0.000000 3 H 1.087492 2.094843 0.000000 4 H 2.120756 1.086896 2.442191 0.000000 5 H 2.129522 1.085728 3.081731 1.835103 0.000000 6 C 1.495821 2.533249 2.175615 3.517259 2.836032 7 C 2.533249 3.098100 3.426718 4.181952 2.906013 8 H 2.175615 3.426718 2.373721 4.296368 3.881270 9 H 3.517259 4.181952 4.296368 5.263669 3.963926 10 H 2.836032 2.906013 3.881270 3.963926 2.345343 6 7 8 9 10 6 C 0.000000 7 C 1.335346 0.000000 8 H 1.087492 2.094843 0.000000 9 H 2.120756 1.086896 2.442191 0.000000 10 H 2.129522 1.085728 3.081731 1.835103 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000007 0.747910 0.565040 2 6 0 -0.000007 1.549050 -0.503287 3 1 0 0.000028 1.186860 1.560008 4 1 0 0.000004 2.631835 -0.408836 5 1 0 -0.000037 1.172672 -1.521690 6 6 0 -0.000007 -0.747910 0.565040 7 6 0 0.000007 -1.549050 -0.503287 8 1 0 -0.000028 -1.186860 1.560008 9 1 0 -0.000004 -2.631835 -0.408836 10 1 0 0.000037 -1.172672 -1.521690 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3770472 5.5789411 4.4242966 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 262144 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 104.2041761582 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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) (B) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4602715. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.985484395 A.U. after 12 cycles Convg = 0.2473D-09 -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 -0.009000499 0.014010796 -0.001345370 2 6 0.002427552 -0.003779738 0.002507285 3 1 0.001212813 -0.001887642 -0.000297613 4 1 -0.000274109 0.000426971 -0.001534700 5 1 -0.000930287 0.001448373 0.000670398 6 6 0.009000499 -0.014010796 -0.001345370 7 6 -0.002427552 0.003779738 0.002507285 8 1 -0.001212813 0.001887642 -0.000297613 9 1 0.000274109 -0.000426971 -0.001534700 10 1 0.000930287 -0.001448373 0.000670398 ------------------------------------------------------------------- Cartesian Forces: Max 0.014010796 RMS 0.004595181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012145621 RMS 0.002439422 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 Update second derivatives using D2CorX and points 1 2 DE= -4.36D-03 DEPred=-3.85D-03 R= 1.13D+00 SS= 1.41D+00 RLast= 1.70D-01 DXNew= 5.0454D-01 5.1143D-01 Trust test= 1.13D+00 RLast= 1.70D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01721 0.01721 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.14024 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16038 0.21224 0.22000 Eigenvalues --- 0.26253 0.33830 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.37140 0.59718 0.60481 RFO step: Lambda=-7.40064696D-04 EMin= 2.36824124D-03 Quartic linear search produced a step of 0.23837. Iteration 1 RMS(Cart)= 0.01419170 RMS(Int)= 0.00012007 Iteration 2 RMS(Cart)= 0.00012475 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 7.43D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52344 0.00267 0.00425 0.00301 0.00726 2.53070 R2 2.05506 0.00118 -0.00485 0.00704 0.00219 2.05725 R3 2.82669 -0.01215 -0.01990 -0.04141 -0.06131 2.76538 R4 2.05394 -0.00037 -0.00512 0.00154 -0.00358 2.05036 R5 2.05173 0.00123 -0.00565 0.00767 0.00202 2.05375 R6 2.52344 0.00267 0.00425 0.00301 0.00726 2.53070 R7 2.05506 0.00118 -0.00485 0.00704 0.00219 2.05725 R8 2.05394 -0.00037 -0.00512 0.00154 -0.00358 2.05036 R9 2.05173 0.00123 -0.00565 0.00767 0.00202 2.05375 A1 2.08267 -0.00215 -0.01410 -0.00849 -0.02260 2.06007 A2 2.21423 0.00033 0.01727 -0.00771 0.00956 2.22379 A3 1.98628 0.00182 -0.00316 0.01620 0.01304 1.99932 A4 2.12722 -0.00121 -0.00347 -0.00744 -0.01091 2.11631 A5 2.14415 -0.00081 0.00055 -0.00656 -0.00601 2.13813 A6 2.01181 0.00202 0.00292 0.01400 0.01692 2.02874 A7 2.21423 0.00033 0.01727 -0.00771 0.00956 2.22379 A8 1.98628 0.00182 -0.00316 0.01620 0.01304 1.99932 A9 2.08267 -0.00215 -0.01410 -0.00849 -0.02260 2.06007 A10 2.12722 -0.00121 -0.00347 -0.00744 -0.01091 2.11631 A11 2.14415 -0.00081 0.00055 -0.00656 -0.00601 2.13813 A12 2.01181 0.00202 0.00292 0.01400 0.01692 2.02874 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D2 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D3 3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D4 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D5 0.00004 0.00000 0.00001 0.00004 0.00005 0.00009 D6 -3.14156 0.00000 0.00000 0.00004 0.00005 -3.14151 D7 -3.14156 0.00000 0.00000 0.00004 0.00005 -3.14151 D8 0.00003 0.00000 0.00000 0.00005 0.00005 0.00008 D9 3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D10 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D12 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.012146 0.000015 NO RMS Force 0.002439 0.000010 NO Maximum Displacement 0.039359 0.000060 NO RMS Displacement 0.014233 0.000040 NO Predicted change in Energy=-5.094365D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.304510 -0.008407 0.048313 2 6 0 0.744241 -0.692992 1.111987 3 1 0 0.549045 -0.388985 -0.941901 4 1 0 1.327299 -1.600587 0.995599 5 1 0 0.542526 -0.379081 2.132721 6 6 0 -0.486434 1.222801 0.048313 7 6 0 -0.926165 1.907387 1.111987 8 1 0 -0.730970 1.603380 -0.941901 9 1 0 -1.509223 2.814981 0.995599 10 1 0 -0.724450 1.593475 2.132721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339187 0.000000 3 H 1.088651 2.085420 0.000000 4 H 2.116243 1.085002 2.414034 0.000000 5 H 2.130447 1.086797 3.074645 1.844178 0.000000 6 C 1.463375 2.513211 2.156524 3.486903 2.823037 7 C 2.513211 3.090668 3.415849 4.171034 2.902910 8 H 2.156524 3.415849 2.368112 4.272677 3.873660 9 H 3.486903 4.171034 4.272677 5.248151 3.962922 10 H 2.823037 2.902910 3.873660 3.962922 2.344399 6 7 8 9 10 6 C 0.000000 7 C 1.339187 0.000000 8 H 1.088651 2.085420 0.000000 9 H 2.116243 1.085002 2.414034 0.000000 10 H 2.130447 1.086797 3.074645 1.844178 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 0.000015 0.731687 0.561568 2 6 0 -0.000015 1.545334 -0.502106 3 1 0 0.000064 1.184056 1.551782 4 1 0 0.000013 2.624076 -0.385717 5 1 0 -0.000068 1.172199 -1.522839 6 6 0 -0.000015 -0.731687 0.561568 7 6 0 0.000015 -1.545334 -0.502106 8 1 0 -0.000064 -1.184056 1.551782 9 1 0 -0.000013 -2.624076 -0.385717 10 1 0 0.000068 -1.172199 -1.522839 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5623924 5.6380631 4.4694152 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 262144 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 104.6263862618 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4602715. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.985899126 A.U. after 11 cycles Convg = 0.1957D-09 -V/T = 2.0101 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 0.001931492 -0.003006788 -0.000392771 2 6 0.000259072 -0.000403024 0.000700253 3 1 0.000543616 -0.000846348 -0.000402237 4 1 0.000306167 -0.000476333 -0.000197985 5 1 -0.000108686 0.000168540 0.000292741 6 6 -0.001931492 0.003006788 -0.000392771 7 6 -0.000259072 0.000403024 0.000700253 8 1 -0.000543616 0.000846348 -0.000402237 9 1 -0.000306167 0.000476333 -0.000197985 10 1 0.000108686 -0.000168540 0.000292741 ------------------------------------------------------------------- Cartesian Forces: Max 0.003006788 RMS 0.001010114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005424418 RMS 0.001054433 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -4.15D-04 DEPred=-5.09D-04 R= 8.14D-01 SS= 1.41D+00 RLast= 7.96D-02 DXNew= 8.4853D-01 2.3879D-01 Trust test= 8.14D-01 RLast= 7.96D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01695 0.01695 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.12288 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16076 0.22000 0.23220 Eigenvalues --- 0.32725 0.33813 0.33875 0.33875 0.33875 Eigenvalues --- 0.34246 0.36902 0.58887 0.60481 RFO step: Lambda=-5.94424981D-05 EMin= 2.36824113D-03 Quartic linear search produced a step of -0.18405. Iteration 1 RMS(Cart)= 0.00542245 RMS(Int)= 0.00000512 Iteration 2 RMS(Cart)= 0.00000491 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.07D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53070 0.00114 -0.00134 0.00280 0.00146 2.53216 R2 2.05725 0.00078 -0.00040 0.00240 0.00199 2.05925 R3 2.76538 0.00542 0.01129 0.00405 0.01534 2.78072 R4 2.05036 0.00058 0.00066 0.00083 0.00149 2.05184 R5 2.05375 0.00034 -0.00037 0.00133 0.00096 2.05471 R6 2.53070 0.00114 -0.00134 0.00280 0.00146 2.53216 R7 2.05725 0.00078 -0.00040 0.00240 0.00199 2.05925 R8 2.05036 0.00058 0.00066 0.00083 0.00149 2.05184 R9 2.05375 0.00034 -0.00037 0.00133 0.00096 2.05471 A1 2.06007 -0.00070 0.00416 -0.00777 -0.00361 2.05646 A2 2.22379 -0.00013 -0.00176 0.00097 -0.00079 2.22300 A3 1.99932 0.00083 -0.00240 0.00681 0.00441 2.00373 A4 2.11631 -0.00013 0.00201 -0.00272 -0.00071 2.11560 A5 2.13813 -0.00003 0.00111 -0.00135 -0.00024 2.13789 A6 2.02874 0.00015 -0.00311 0.00407 0.00095 2.02969 A7 2.22379 -0.00013 -0.00176 0.00097 -0.00079 2.22300 A8 1.99932 0.00083 -0.00240 0.00681 0.00441 2.00373 A9 2.06007 -0.00070 0.00416 -0.00777 -0.00361 2.05646 A10 2.11631 -0.00013 0.00201 -0.00272 -0.00071 2.11560 A11 2.13813 -0.00003 0.00111 -0.00135 -0.00024 2.13789 A12 2.02874 0.00015 -0.00311 0.00407 0.00095 2.02969 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D2 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D5 0.00009 0.00000 -0.00001 0.00011 0.00010 0.00019 D6 -3.14151 0.00000 -0.00001 0.00010 0.00010 -3.14141 D7 -3.14151 0.00000 -0.00001 0.00010 0.00010 -3.14141 D8 0.00008 0.00000 -0.00001 0.00010 0.00009 0.00017 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D11 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D12 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 Item Value Threshold Converged? Maximum Force 0.005424 0.000015 NO RMS Force 0.001054 0.000010 NO Maximum Displacement 0.014013 0.000060 NO RMS Displacement 0.005422 0.000040 NO Predicted change in Energy=-5.333702D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.306717 -0.011813 0.047329 2 6 0 0.746216 -0.696102 1.112263 3 1 0 0.553894 -0.396401 -0.941841 4 1 0 1.329727 -1.604346 0.995882 5 1 0 0.543782 -0.381188 2.133088 6 6 0 -0.488641 1.226207 0.047329 7 6 0 -0.928140 1.910496 1.112263 8 1 0 -0.735818 1.610795 -0.941841 9 1 0 -1.511651 2.818740 0.995882 10 1 0 -0.725706 1.595583 2.133088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339961 0.000000 3 H 1.089707 2.084743 0.000000 4 H 2.117183 1.085789 2.411601 0.000000 5 H 2.131438 1.087306 3.074983 1.845823 0.000000 6 C 1.471492 2.520760 2.167531 3.495461 2.828429 7 C 2.520760 3.098035 3.426010 4.179190 2.908686 8 H 2.167531 3.426010 2.385831 4.284668 3.880794 9 H 3.495461 4.179190 4.284668 5.257103 3.969583 10 H 2.828429 2.908686 3.880794 3.969583 2.349303 6 7 8 9 10 6 C 0.000000 7 C 1.339961 0.000000 8 H 1.089707 2.084743 0.000000 9 H 2.117183 1.085789 2.411601 0.000000 10 H 2.131438 1.087306 3.074983 1.845823 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 0.000032 0.735746 0.562317 2 6 0 -0.000032 1.549018 -0.502618 3 1 0 0.000137 1.192915 1.551487 4 1 0 0.000029 2.628551 -0.386237 5 1 0 -0.000149 1.174651 -1.523443 6 6 0 -0.000032 -0.735746 0.562317 7 6 0 0.000032 -1.549018 -0.502618 8 1 0 -0.000137 -1.192915 1.551487 9 1 0 -0.000029 -2.628551 -0.386237 10 1 0 0.000149 -1.174651 -1.523443 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5301286 5.6056719 4.4476608 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 262144 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 104.4231441697 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4602715. SCF Done: E(RB3LYP) = -155.985949940 A.U. after 9 cycles Convg = 0.5080D-09 -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 0.000059499 -0.000091960 -0.000122653 2 6 -0.000168414 0.000262035 0.000221938 3 1 -0.000015245 0.000023270 0.000002812 4 1 0.000007198 -0.000010648 -0.000099855 5 1 -0.000006797 0.000009585 -0.000002241 6 6 -0.000059499 0.000091960 -0.000122653 7 6 0.000168414 -0.000262035 0.000221938 8 1 0.000015245 -0.000023270 0.000002812 9 1 -0.000007198 0.000010648 -0.000099855 10 1 0.000006797 -0.000009585 -0.000002241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262035 RMS 0.000110870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000404906 RMS 0.000136355 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.08D-05 DEPred=-5.33D-05 R= 9.53D-01 SS= 1.41D+00 RLast= 1.80D-02 DXNew= 8.4853D-01 5.3910D-02 Trust test= 9.53D-01 RLast= 1.80D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01690 0.01690 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.12113 0.16000 0.16000 Eigenvalues --- 0.16000 0.16022 0.16155 0.22000 0.22556 Eigenvalues --- 0.33660 0.33835 0.33875 0.33875 0.33875 Eigenvalues --- 0.36367 0.37572 0.59978 0.60481 RFO step: Lambda=-2.17048011D-06 EMin= 2.36823175D-03 Quartic linear search produced a step of -0.02732. Iteration 1 RMS(Cart)= 0.00194622 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.75D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53216 -0.00009 -0.00004 -0.00007 -0.00011 2.53205 R2 2.05925 -0.00001 -0.00005 -0.00004 -0.00010 2.05915 R3 2.78072 -0.00023 -0.00042 0.00027 -0.00015 2.78057 R4 2.05184 0.00002 -0.00004 0.00009 0.00005 2.05189 R5 2.05471 0.00000 -0.00003 -0.00006 -0.00009 2.05462 R6 2.53216 -0.00009 -0.00004 -0.00007 -0.00011 2.53205 R7 2.05925 -0.00001 -0.00005 -0.00004 -0.00010 2.05915 R8 2.05184 0.00002 -0.00004 0.00009 0.00005 2.05189 R9 2.05471 0.00000 -0.00003 -0.00006 -0.00009 2.05462 A1 2.05646 0.00023 0.00010 0.00081 0.00091 2.05737 A2 2.22300 -0.00040 0.00002 -0.00159 -0.00157 2.22143 A3 2.00373 0.00018 -0.00012 0.00078 0.00066 2.00439 A4 2.11560 -0.00013 0.00002 -0.00075 -0.00073 2.11487 A5 2.13789 0.00005 0.00001 0.00036 0.00037 2.13826 A6 2.02969 0.00008 -0.00003 0.00039 0.00036 2.03005 A7 2.22300 -0.00040 0.00002 -0.00159 -0.00157 2.22143 A8 2.00373 0.00018 -0.00012 0.00078 0.00066 2.00439 A9 2.05646 0.00023 0.00010 0.00081 0.00091 2.05737 A10 2.11560 -0.00013 0.00002 -0.00075 -0.00073 2.11487 A11 2.13789 0.00005 0.00001 0.00036 0.00037 2.13826 A12 2.02969 0.00008 -0.00003 0.00039 0.00036 2.03005 D1 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D2 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14156 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D5 0.00019 0.00000 0.00000 0.00013 0.00013 0.00031 D6 -3.14141 0.00000 0.00000 0.00012 0.00012 -3.14130 D7 -3.14141 0.00000 0.00000 0.00012 0.00012 -3.14130 D8 0.00017 0.00000 0.00000 0.00011 0.00011 0.00028 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D11 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D12 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14156 Item Value Threshold Converged? Maximum Force 0.000405 0.000015 NO RMS Force 0.000136 0.000010 NO Maximum Displacement 0.004581 0.000060 NO RMS Displacement 0.001947 0.000040 NO Predicted change in Energy=-1.125648D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.306713 -0.011769 0.046441 2 6 0 0.745253 -0.694647 1.112603 3 1 0 0.554286 -0.396850 -0.942382 4 1 0 1.328865 -1.602973 0.997123 5 1 0 0.542097 -0.378764 2.132935 6 6 0 -0.488637 1.226164 0.046441 7 6 0 -0.927177 1.909041 1.112603 8 1 0 -0.736210 1.611244 -0.942382 9 1 0 -1.510789 2.817367 0.997123 10 1 0 -0.724021 1.593158 2.132935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339903 0.000000 3 H 1.089656 2.085213 0.000000 4 H 2.116724 1.085815 2.411718 0.000000 5 H 2.131560 1.087259 3.075394 1.846011 0.000000 6 C 1.471415 2.519663 2.167864 3.494442 2.826953 7 C 2.519663 3.094546 3.425614 4.175800 2.904118 8 H 2.167864 3.425614 2.387011 4.284555 3.879662 9 H 3.494442 4.175800 4.284555 5.253860 3.964803 10 H 2.826953 2.904118 3.879662 3.964803 2.343402 6 7 8 9 10 6 C 0.000000 7 C 1.339903 0.000000 8 H 1.089656 2.085213 0.000000 9 H 2.116724 1.085815 2.411718 0.000000 10 H 2.131560 1.087259 3.075394 1.846011 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 0.000054 0.735707 0.563022 2 6 0 -0.000054 1.547273 -0.503140 3 1 0 0.000225 1.193506 1.551845 4 1 0 0.000049 2.626930 -0.387661 5 1 0 -0.000255 1.171701 -1.523472 6 6 0 -0.000054 -0.735707 0.563022 7 6 0 0.000054 -1.547273 -0.503140 8 1 0 -0.000225 -1.193506 1.551845 9 1 0 -0.000049 -2.626930 -0.387661 10 1 0 0.000255 -1.171701 -1.523472 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4969379 5.6155944 4.4524828 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 262144 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 104.4456859547 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4602715. SCF Done: E(RB3LYP) = -155.985951258 A.U. after 8 cycles Convg = 0.3227D-09 -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 -0.000005358 0.000008825 -0.000034796 2 6 -0.000022873 0.000034922 0.000055875 3 1 0.000007340 -0.000011469 0.000006772 4 1 0.000008637 -0.000012662 -0.000023790 5 1 -0.000005557 0.000007549 -0.000004060 6 6 0.000005358 -0.000008825 -0.000034796 7 6 0.000022873 -0.000034922 0.000055875 8 1 -0.000007340 0.000011469 0.000006772 9 1 -0.000008637 0.000012662 -0.000023790 10 1 0.000005557 -0.000007549 -0.000004060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055875 RMS 0.000022089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000070960 RMS 0.000024509 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. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.32D-06 DEPred=-1.13D-06 R= 1.17D+00 SS= 1.41D+00 RLast= 3.03D-03 DXNew= 8.4853D-01 9.0888D-03 Trust test= 1.17D+00 RLast= 3.03D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01690 0.01690 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.11802 0.15924 0.16000 Eigenvalues --- 0.16000 0.16000 0.16132 0.19753 0.22000 Eigenvalues --- 0.33564 0.33796 0.33875 0.33875 0.33875 Eigenvalues --- 0.36192 0.36458 0.59960 0.60481 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.44478184D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20513 -0.20513 Iteration 1 RMS(Cart)= 0.00047541 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.56D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53205 0.00000 -0.00002 0.00005 0.00002 2.53207 R2 2.05915 0.00000 -0.00002 0.00001 -0.00001 2.05914 R3 2.78057 -0.00003 -0.00003 -0.00002 -0.00005 2.78052 R4 2.05189 0.00002 0.00001 0.00005 0.00006 2.05195 R5 2.05462 0.00000 -0.00002 -0.00001 -0.00002 2.05460 R6 2.53205 0.00000 -0.00002 0.00005 0.00002 2.53207 R7 2.05915 0.00000 -0.00002 0.00001 -0.00001 2.05914 R8 2.05189 0.00002 0.00001 0.00005 0.00006 2.05195 R9 2.05462 0.00000 -0.00002 -0.00001 -0.00002 2.05460 A1 2.05737 0.00002 0.00019 -0.00018 0.00001 2.05738 A2 2.22143 -0.00007 -0.00032 -0.00002 -0.00034 2.22109 A3 2.00439 0.00005 0.00013 0.00020 0.00033 2.00472 A4 2.11487 -0.00002 -0.00015 -0.00005 -0.00020 2.11468 A5 2.13826 0.00000 0.00008 -0.00006 0.00002 2.13828 A6 2.03005 0.00002 0.00007 0.00010 0.00018 2.03023 A7 2.22143 -0.00007 -0.00032 -0.00002 -0.00034 2.22109 A8 2.00439 0.00005 0.00013 0.00020 0.00033 2.00472 A9 2.05737 0.00002 0.00019 -0.00018 0.00001 2.05738 A10 2.11487 -0.00002 -0.00015 -0.00005 -0.00020 2.11468 A11 2.13826 0.00000 0.00008 -0.00006 0.00002 2.13828 A12 2.03005 0.00002 0.00007 0.00010 0.00018 2.03023 D1 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 D2 -3.14156 0.00000 0.00000 0.00002 0.00003 -3.14153 D3 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D4 0.00002 0.00000 0.00000 0.00001 0.00002 0.00003 D5 0.00031 0.00000 0.00003 0.00028 0.00030 0.00061 D6 -3.14130 0.00000 0.00002 0.00027 0.00029 -3.14100 D7 -3.14130 0.00000 0.00002 0.00027 0.00029 -3.14100 D8 0.00028 0.00000 0.00002 0.00026 0.00028 0.00056 D9 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D10 0.00002 0.00000 0.00000 0.00001 0.00002 0.00003 D11 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 D12 -3.14156 0.00000 0.00000 0.00002 0.00003 -3.14153 Item Value Threshold Converged? Maximum Force 0.000071 0.000015 NO RMS Force 0.000025 0.000010 NO Maximum Displacement 0.001110 0.000060 NO RMS Displacement 0.000475 0.000040 NO Predicted change in Energy=-5.208776D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.306746 -0.011732 0.046234 2 6 0 0.745002 -0.694369 1.112682 3 1 0 0.554637 -0.396994 -0.942432 4 1 0 1.328721 -1.602681 0.997354 5 1 0 0.541510 -0.378318 2.132882 6 6 0 -0.488670 1.226126 0.046234 7 6 0 -0.926927 1.908763 1.112682 8 1 0 -0.736561 1.611388 -0.942432 9 1 0 -1.510645 2.817075 0.997354 10 1 0 -0.723434 1.592713 2.132882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339916 0.000000 3 H 1.089650 2.085225 0.000000 4 H 2.116643 1.085844 2.411566 0.000000 5 H 2.131572 1.087246 3.075398 1.846128 0.000000 6 C 1.471387 2.519437 2.168056 3.494236 2.826590 7 C 2.519437 3.093807 3.425645 4.175103 2.903077 8 H 2.168056 3.425645 2.387633 4.284670 3.879427 9 H 3.494236 4.175103 4.284670 5.253212 3.963748 10 H 2.826590 2.903077 3.879427 3.963748 2.342017 6 7 8 9 10 6 C 0.000000 7 C 1.339916 0.000000 8 H 1.089650 2.085225 0.000000 9 H 2.116643 1.085844 2.411566 0.000000 10 H 2.131572 1.087246 3.075398 1.846128 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 0.000106 0.735693 0.563186 2 6 0 -0.000106 1.546904 -0.503262 3 1 0 0.000449 1.193817 1.551852 4 1 0 0.000100 2.626606 -0.387934 5 1 0 -0.000502 1.171009 -1.523462 6 6 0 -0.000106 -0.735693 0.563186 7 6 0 0.000106 -1.546904 -0.503262 8 1 0 -0.000449 -1.193817 1.551852 9 1 0 -0.000100 -2.626606 -0.387934 10 1 0 0.000502 -1.171009 -1.523462 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4898179 5.6176629 4.4534775 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 262144 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 104.4498292248 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4602715. SCF Done: E(RB3LYP) = -155.985951311 A.U. after 8 cycles Convg = 0.2430D-09 -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 0.000001182 -0.000000016 -0.000001698 2 6 0.000000827 -0.000002358 0.000000021 3 1 -0.000000454 0.000000172 0.000000488 4 1 -0.000000368 0.000002030 0.000000859 5 1 -0.000000844 -0.000001144 0.000000331 6 6 -0.000001182 0.000000016 -0.000001698 7 6 -0.000000827 0.000002358 0.000000021 8 1 0.000000454 -0.000000172 0.000000488 9 1 0.000000368 -0.000002030 0.000000859 10 1 0.000000844 0.000001144 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002358 RMS 0.000001099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000001987 RMS 0.000000963 Search for a local minimum. Step number 6 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 5 6 DE= -5.23D-08 DEPred=-5.21D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 9.75D-04 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00232 0.01689 0.01690 0.03060 0.03069 Eigenvalues --- 0.03069 0.03069 0.11899 0.15951 0.16000 Eigenvalues --- 0.16000 0.16000 0.16175 0.19797 0.22000 Eigenvalues --- 0.33617 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.36020 0.36402 0.60046 0.60481 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.73030032D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.96045 0.05155 -0.01200 Iteration 1 RMS(Cart)= 0.00025154 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.06D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53207 0.00000 0.00000 0.00000 0.00000 2.53208 R2 2.05914 0.00000 0.00000 0.00000 0.00000 2.05914 R3 2.78052 0.00000 0.00000 0.00000 0.00000 2.78052 R4 2.05195 0.00000 0.00000 0.00000 0.00000 2.05194 R5 2.05460 0.00000 0.00000 0.00000 0.00000 2.05460 R6 2.53207 0.00000 0.00000 0.00000 0.00000 2.53208 R7 2.05914 0.00000 0.00000 0.00000 0.00000 2.05914 R8 2.05195 0.00000 0.00000 0.00000 0.00000 2.05194 R9 2.05460 0.00000 0.00000 0.00000 0.00000 2.05460 A1 2.05738 0.00000 0.00001 -0.00001 0.00000 2.05738 A2 2.22109 0.00000 -0.00001 0.00000 -0.00001 2.22108 A3 2.00472 0.00000 -0.00001 0.00001 0.00001 2.00472 A4 2.11468 0.00000 0.00000 0.00000 0.00000 2.11467 A5 2.13828 0.00000 0.00000 0.00000 0.00000 2.13829 A6 2.03023 0.00000 0.00000 0.00000 0.00000 2.03022 A7 2.22109 0.00000 -0.00001 0.00000 -0.00001 2.22108 A8 2.00472 0.00000 -0.00001 0.00001 0.00001 2.00472 A9 2.05738 0.00000 0.00001 -0.00001 0.00000 2.05738 A10 2.11468 0.00000 0.00000 0.00000 0.00000 2.11467 A11 2.13828 0.00000 0.00000 0.00000 0.00000 2.13829 A12 2.03023 0.00000 0.00000 0.00000 0.00000 2.03022 D1 0.00004 0.00000 0.00000 0.00003 0.00003 0.00008 D2 -3.14153 0.00000 0.00000 0.00005 0.00005 -3.14149 D3 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D4 0.00003 0.00000 0.00000 0.00002 0.00002 0.00006 D5 0.00061 0.00000 -0.00001 0.00049 0.00048 0.00109 D6 -3.14100 0.00000 -0.00001 0.00047 0.00046 -3.14055 D7 -3.14100 0.00000 -0.00001 0.00047 0.00046 -3.14055 D8 0.00056 0.00000 -0.00001 0.00044 0.00043 0.00099 D9 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D10 0.00003 0.00000 0.00000 0.00002 0.00002 0.00006 D11 0.00004 0.00000 0.00000 0.00003 0.00003 0.00008 D12 -3.14153 0.00000 0.00000 0.00005 0.00005 -3.14149 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000648 0.000060 NO RMS Displacement 0.000252 0.000040 NO Predicted change in Energy=-1.215113D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.306812 -0.011690 0.046227 2 6 0 0.744920 -0.694413 1.112684 3 1 0 0.554925 -0.396816 -0.942435 4 1 0 1.328764 -1.602642 0.997363 5 1 0 0.541167 -0.378523 2.132881 6 6 0 -0.488736 1.226085 0.046227 7 6 0 -0.926844 1.908807 1.112684 8 1 0 -0.736849 1.611210 -0.942435 9 1 0 -1.510688 2.817036 0.997363 10 1 0 -0.723091 1.592917 2.132881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339917 0.000000 3 H 1.089649 2.085227 0.000000 4 H 2.116642 1.085842 2.411567 0.000000 5 H 2.131575 1.087246 3.075401 1.846125 0.000000 6 C 1.471388 2.519434 2.168061 3.494232 2.826586 7 C 2.519434 3.093792 3.425646 4.175086 2.903057 8 H 2.168061 3.425646 2.387645 4.284673 3.879424 9 H 3.494232 4.175086 4.284673 5.253194 3.963724 10 H 2.826586 2.903057 3.879424 3.963724 2.341992 6 7 8 9 10 6 C 0.000000 7 C 1.339917 0.000000 8 H 1.089649 2.085227 0.000000 9 H 2.116642 1.085842 2.411567 0.000000 10 H 2.131575 1.087246 3.075401 1.846125 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 0.000188 0.735694 0.563191 2 6 0 -0.000188 1.546896 -0.503265 3 1 0 0.000796 1.193822 1.551853 4 1 0 0.000175 2.626597 -0.387944 5 1 0 -0.000893 1.170996 -1.523463 6 6 0 -0.000188 -0.735694 0.563191 7 6 0 0.000188 -1.546896 -0.503265 8 1 0 -0.000796 -1.193822 1.551853 9 1 0 -0.000175 -2.626597 -0.387944 10 1 0 0.000893 -1.170996 -1.523463 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4896014 5.6177035 4.4534940 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 262144 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 104.4498686694 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4602715. SCF Done: E(RB3LYP) = -155.985951314 A.U. after 7 cycles Convg = 0.3936D-09 -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 0.000001056 0.000000859 0.000000802 2 6 -0.000000371 -0.000001478 -0.000001560 3 1 -0.000000429 -0.000000010 -0.000000068 4 1 0.000001097 0.000000993 0.000000706 5 1 -0.000001780 -0.000001456 0.000000120 6 6 -0.000001056 -0.000000859 0.000000802 7 6 0.000000371 0.000001478 -0.000001560 8 1 0.000000429 0.000000010 -0.000000068 9 1 -0.000001097 -0.000000993 0.000000706 10 1 0.000001780 0.000001456 0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001780 RMS 0.000001014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000002621 RMS 0.000001259 Search for a local minimum. Step number 7 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 5 6 7 DE= -3.18D-09 DEPred=-1.22D-09 R= 2.62D+00 Trust test= 2.62D+00 RLast= 9.16D-04 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- -0.00229 0.01644 0.01690 0.02623 0.03068 Eigenvalues --- 0.03069 0.03069 0.11681 0.15937 0.16000 Eigenvalues --- 0.16000 0.16000 0.16117 0.19622 0.22000 Eigenvalues --- 0.33017 0.33653 0.33875 0.33875 0.33875 Eigenvalues --- 0.35695 0.36263 0.59449 0.60481 Use linear search instead of GDIIS. RFO step: Lambda=-2.28562304D-03 EMin=-2.28561410D-03 Mixed 1 eigenvectors in step. Raw Step.Grad= 2.87D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -7.45D-08. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.11915552 RMS(Int)= 0.03456675 Iteration 2 RMS(Cart)= 0.05297335 RMS(Int)= 0.00122102 Iteration 3 RMS(Cart)= 0.00190845 RMS(Int)= 0.00003229 Iteration 4 RMS(Cart)= 0.00000162 RMS(Int)= 0.00003227 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003227 ClnCor: largest displacement from symmetrization is 6.08D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53208 0.00000 0.00000 -0.00009 -0.00009 2.53199 R2 2.05914 0.00000 0.00000 -0.00003 -0.00003 2.05911 R3 2.78052 0.00000 0.00000 -0.00020 -0.00020 2.78032 R4 2.05194 0.00000 0.00000 0.00041 0.00041 2.05236 R5 2.05460 0.00000 0.00000 -0.00007 -0.00007 2.05453 R6 2.53208 0.00000 0.00000 -0.00009 -0.00009 2.53199 R7 2.05914 0.00000 0.00000 -0.00003 -0.00003 2.05911 R8 2.05194 0.00000 0.00000 0.00041 0.00041 2.05236 R9 2.05460 0.00000 0.00000 -0.00007 -0.00007 2.05453 A1 2.05738 0.00000 0.00000 -0.00033 -0.00040 2.05698 A2 2.22108 0.00000 0.00000 -0.00006 -0.00013 2.22095 A3 2.00472 0.00000 0.00000 0.00039 0.00032 2.00505 A4 2.11467 0.00000 0.00000 0.00025 0.00023 2.11490 A5 2.13829 0.00000 0.00000 0.00004 0.00001 2.13829 A6 2.03022 0.00000 0.00000 -0.00029 -0.00032 2.02991 A7 2.22108 0.00000 0.00000 -0.00006 -0.00013 2.22095 A8 2.00472 0.00000 0.00000 0.00039 0.00032 2.00505 A9 2.05738 0.00000 0.00000 -0.00033 -0.00040 2.05698 A10 2.11467 0.00000 0.00000 0.00025 0.00023 2.11490 A11 2.13829 0.00000 0.00000 0.00004 0.00001 2.13829 A12 2.03022 0.00000 0.00000 -0.00029 -0.00032 2.02991 D1 0.00008 0.00000 0.00000 0.03859 0.03859 0.03867 D2 -3.14149 0.00000 0.00000 0.05307 0.05307 -3.08842 D3 -3.14157 0.00000 0.00000 0.01529 0.01529 -3.12628 D4 0.00006 0.00000 0.00000 0.02977 0.02977 0.02983 D5 0.00109 0.00000 0.00000 0.31771 0.31771 0.31881 D6 -3.14055 0.00000 0.00000 0.29501 0.29501 -2.84554 D7 -3.14055 0.00000 0.00000 0.29501 0.29501 -2.84554 D8 0.00099 0.00000 0.00000 0.27230 0.27230 0.27329 D9 -3.14157 0.00000 0.00000 0.01529 0.01529 -3.12628 D10 0.00006 0.00000 0.00000 0.02977 0.02977 0.02983 D11 0.00008 0.00000 0.00000 0.03859 0.03859 0.03867 D12 -3.14149 0.00000 0.00000 0.05307 0.05307 -3.08842 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.415797 0.000060 NO RMS Displacement 0.169393 0.000040 NO Predicted change in Energy=-4.142942D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.348398 0.017170 0.055114 2 6 0 0.697005 -0.734432 1.108118 3 1 0 0.730203 -0.270104 -0.924170 4 1 0 1.367853 -1.581269 0.996941 5 1 0 0.321136 -0.545913 2.110717 6 6 0 -0.530322 1.197224 0.055114 7 6 0 -0.878930 1.948826 1.108118 8 1 0 -0.912127 1.484499 -0.924170 9 1 0 -1.549777 2.795663 0.996941 10 1 0 -0.503061 1.760307 2.110717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339869 0.000000 3 H 1.089632 2.084921 0.000000 4 H 2.116916 1.086061 2.411725 0.000000 5 H 2.131505 1.087209 3.074727 1.846097 0.000000 6 C 1.471284 2.519215 2.168173 3.494300 2.826485 7 C 2.519215 3.111823 3.412206 4.185924 2.944331 8 H 2.168173 3.412206 2.403306 4.276436 3.854095 9 H 3.494300 4.185924 4.276436 5.260237 3.988351 10 H 2.826485 2.944331 3.854095 3.988351 2.449072 6 7 8 9 10 6 C 0.000000 7 C 1.339869 0.000000 8 H 1.089632 2.084921 0.000000 9 H 2.116916 1.086061 2.411725 0.000000 10 H 2.131505 1.087209 3.074727 1.846097 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 0.054416 0.733627 0.555745 2 6 0 -0.054416 1.554960 -0.497259 3 1 0 0.222614 1.180852 1.535029 4 1 0 0.057662 2.629486 -0.386083 5 1 0 -0.270565 1.194271 -1.499859 6 6 0 -0.054416 -0.733627 0.555745 7 6 0 0.054416 -1.554960 -0.497259 8 1 0 -0.222614 -1.180852 1.535029 9 1 0 -0.057662 -2.629486 -0.386083 10 1 0 0.270565 -1.194271 -1.499859 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6810299 5.5557521 4.4526911 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 262144 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 104.3785121501 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4602715. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.986229610 A.U. after 14 cycles Convg = 0.2760D-09 -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 -0.000131071 0.000360329 0.000062396 2 6 -0.000670593 -0.000002560 0.000311678 3 1 0.000638101 0.000357666 -0.000242585 4 1 -0.000075040 -0.000007535 -0.000123388 5 1 -0.000092663 0.000604052 -0.000008100 6 6 0.000131071 -0.000360329 0.000062396 7 6 0.000670593 0.000002560 0.000311678 8 1 -0.000638101 -0.000357666 -0.000242585 9 1 0.000075040 0.000007535 -0.000123388 10 1 0.000092663 -0.000604052 -0.000008100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000670593 RMS 0.000335275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002067907 RMS 0.000719041 Search for a local minimum. Step number 8 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 7 8 ITU= 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00122 0.01577 0.01690 0.02503 0.03062 Eigenvalues --- 0.03069 0.03069 0.11626 0.15474 0.15998 Eigenvalues --- 0.16000 0.16000 0.16039 0.16798 0.22001 Eigenvalues --- 0.32920 0.33348 0.33875 0.33875 0.33875 Eigenvalues --- 0.35225 0.35733 0.59190 0.60481 RFO step: Lambda=-1.58978064D-03 EMin=-1.22258622D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.12402428 RMS(Int)= 0.10550541 Iteration 2 RMS(Cart)= 0.10841455 RMS(Int)= 0.03585677 Iteration 3 RMS(Cart)= 0.05648260 RMS(Int)= 0.00124883 Iteration 4 RMS(Cart)= 0.00171593 RMS(Int)= 0.00000139 Iteration 5 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000125 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 ClnCor: largest displacement from symmetrization is 3.56D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53199 -0.00041 0.00000 -0.00155 -0.00155 2.53043 R2 2.05911 0.00035 0.00000 0.00228 0.00228 2.06138 R3 2.78032 -0.00125 0.00000 -0.00573 -0.00573 2.77459 R4 2.05236 -0.00003 0.00000 0.00062 0.00062 2.05298 R5 2.05453 0.00013 0.00000 -0.00104 -0.00104 2.05348 R6 2.53199 -0.00041 0.00000 -0.00155 -0.00155 2.53043 R7 2.05911 0.00035 0.00000 0.00228 0.00228 2.06138 R8 2.05236 -0.00003 0.00000 0.00062 0.00062 2.05298 R9 2.05453 0.00013 0.00000 -0.00104 -0.00104 2.05348 A1 2.05698 0.00110 0.00000 0.01560 0.01559 2.07257 A2 2.22095 -0.00207 0.00000 -0.03450 -0.03450 2.18644 A3 2.00505 0.00097 0.00000 0.01883 0.01883 2.02387 A4 2.11490 0.00020 0.00000 0.00276 0.00276 2.11766 A5 2.13829 -0.00063 0.00000 -0.01282 -0.01282 2.12547 A6 2.02991 0.00044 0.00000 0.01005 0.01005 2.03996 A7 2.22095 -0.00207 0.00000 -0.03450 -0.03450 2.18644 A8 2.00505 0.00097 0.00000 0.01883 0.01883 2.02387 A9 2.05698 0.00110 0.00000 0.01560 0.01559 2.07257 A10 2.11490 0.00020 0.00000 0.00276 0.00276 2.11766 A11 2.13829 -0.00063 0.00000 -0.01282 -0.01282 2.12547 A12 2.02991 0.00044 0.00000 0.01005 0.01005 2.03996 D1 0.03867 -0.00014 0.00000 0.03138 0.03138 0.07005 D2 -3.08842 -0.00032 0.00000 0.03198 0.03198 -3.05644 D3 -3.12628 -0.00001 0.00000 0.02750 0.02750 -3.09877 D4 0.02983 -0.00018 0.00000 0.02810 0.02810 0.05792 D5 0.31881 0.00019 0.00000 0.50148 0.50148 0.82029 D6 -2.84554 0.00032 0.00000 0.49768 0.49768 -2.34786 D7 -2.84554 0.00032 0.00000 0.49768 0.49768 -2.34786 D8 0.27329 0.00046 0.00000 0.49389 0.49389 0.76718 D9 -3.12628 -0.00001 0.00000 0.02750 0.02750 -3.09877 D10 0.02983 -0.00018 0.00000 0.02810 0.02810 0.05792 D11 0.03867 -0.00014 0.00000 0.03138 0.03138 0.07005 D12 -3.08842 -0.00032 0.00000 0.03198 0.03198 -3.05644 Item Value Threshold Converged? Maximum Force 0.002068 0.000015 NO RMS Force 0.000719 0.000010 NO Maximum Displacement 0.614637 0.000060 NO RMS Displacement 0.272032 0.000040 NO Predicted change in Energy=-1.406699D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.407044 0.067816 0.081052 2 6 0 0.611342 -0.796034 1.083585 3 1 0 1.000649 -0.034013 -0.828447 4 1 0 1.394592 -1.547060 1.031405 5 1 0 -0.004115 -0.789404 1.979125 6 6 0 -0.588968 1.146578 0.081052 7 6 0 -0.793267 2.010428 1.083585 8 1 0 -1.182573 1.248407 -0.828447 9 1 0 -1.576516 2.761454 1.031405 10 1 0 -0.177809 2.003798 1.979125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339047 0.000000 3 H 1.090837 2.094779 0.000000 4 H 2.118076 1.086389 2.429722 0.000000 5 H 2.122865 1.086657 3.076138 1.851647 0.000000 6 C 1.468252 2.493904 2.178960 3.477551 2.773582 7 C 2.493904 3.138337 3.324717 4.176742 3.043651 8 H 2.178960 3.324717 2.532008 4.232666 3.663863 9 H 3.477551 4.176742 4.232666 5.233619 3.997400 10 H 2.773582 3.043651 3.663863 3.997400 2.798597 6 7 8 9 10 6 C 0.000000 7 C 1.339047 0.000000 8 H 1.090837 2.094779 0.000000 9 H 2.118076 1.086389 2.429722 0.000000 10 H 2.122865 1.086657 3.076138 1.851647 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 0.140138 0.720627 0.530275 2 6 0 -0.140138 1.562898 -0.472258 3 1 0 0.591597 1.119276 1.439774 4 1 0 0.131410 2.613508 -0.420078 5 1 0 -0.660227 1.233749 -1.367798 6 6 0 -0.140138 -0.720627 0.530275 7 6 0 0.140138 -1.562898 -0.472258 8 1 0 -0.591597 -1.119276 1.439774 9 1 0 -0.131410 -2.613508 -0.420078 10 1 0 0.660227 -1.233749 -1.367798 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0777420 5.4336319 4.5565151 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 262144 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 104.5078545847 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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) (A) (B) (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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4602715. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.985630788 A.U. after 13 cycles Convg = 0.5270D-09 -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 0.001433006 -0.001460283 0.000835817 2 6 0.000711508 0.001300160 -0.000687098 3 1 0.000322903 -0.000305977 -0.000467817 4 1 -0.000603919 -0.000856086 -0.000319420 5 1 0.000453841 0.001264010 0.000638517 6 6 -0.001433006 0.001460283 0.000835817 7 6 -0.000711508 -0.001300160 -0.000687098 8 1 -0.000322903 0.000305977 -0.000467817 9 1 0.000603919 0.000856086 -0.000319420 10 1 -0.000453841 -0.001264010 0.000638517 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460283 RMS 0.000871055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001614636 RMS 0.000975354 Search for a local minimum. Step number 9 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 8 9 DE= 5.99D-04 DEPred=-1.41D-03 R=-4.26D-01 Trust test=-4.26D-01 RLast= 1.00D+00 DXMaxT set to 2.52D-01 ITU= -1 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00350 0.01603 0.01690 0.02677 0.03069 Eigenvalues --- 0.03069 0.03072 0.11654 0.15783 0.15997 Eigenvalues --- 0.16000 0.16000 0.16072 0.17451 0.22001 Eigenvalues --- 0.32984 0.33465 0.33875 0.33875 0.33875 Eigenvalues --- 0.35478 0.35930 0.59269 0.60481 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-2.05757178D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.22668 0.77332 Iteration 1 RMS(Cart)= 0.12106187 RMS(Int)= 0.06052202 Iteration 2 RMS(Cart)= 0.09382355 RMS(Int)= 0.00370593 Iteration 3 RMS(Cart)= 0.00543941 RMS(Int)= 0.00001560 Iteration 4 RMS(Cart)= 0.00001147 RMS(Int)= 0.00001471 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001471 ClnCor: largest displacement from symmetrization is 1.39D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53043 -0.00129 0.00120 -0.00098 0.00022 2.53065 R2 2.06138 0.00059 -0.00176 0.00099 -0.00077 2.06061 R3 2.77459 0.00161 0.00443 -0.00015 0.00428 2.77888 R4 2.05298 0.00017 -0.00048 0.00009 -0.00039 2.05259 R5 2.05348 0.00028 0.00081 -0.00021 0.00059 2.05408 R6 2.53043 -0.00129 0.00120 -0.00098 0.00022 2.53065 R7 2.06138 0.00059 -0.00176 0.00099 -0.00077 2.06061 R8 2.05298 0.00017 -0.00048 0.00009 -0.00039 2.05259 R9 2.05348 0.00028 0.00081 -0.00021 0.00059 2.05408 A1 2.07257 0.00048 -0.01206 0.00573 -0.00637 2.06621 A2 2.18644 -0.00131 0.02668 -0.01199 0.01467 2.20111 A3 2.02387 0.00083 -0.01456 0.00654 -0.00806 2.01582 A4 2.11766 0.00055 -0.00214 0.00150 -0.00065 2.11701 A5 2.12547 -0.00077 0.00992 -0.00492 0.00499 2.13046 A6 2.03996 0.00023 -0.00777 0.00353 -0.00426 2.03570 A7 2.18644 -0.00131 0.02668 -0.01199 0.01467 2.20111 A8 2.02387 0.00083 -0.01456 0.00654 -0.00806 2.01582 A9 2.07257 0.00048 -0.01206 0.00573 -0.00637 2.06621 A10 2.11766 0.00055 -0.00214 0.00150 -0.00065 2.11701 A11 2.12547 -0.00077 0.00992 -0.00492 0.00499 2.13046 A12 2.03996 0.00023 -0.00777 0.00353 -0.00426 2.03570 D1 0.07005 -0.00103 -0.02427 -0.01748 -0.04175 0.02830 D2 -3.05644 -0.00129 -0.02473 -0.02660 -0.05132 -3.10777 D3 -3.09877 -0.00085 -0.02127 -0.00465 -0.02592 -3.12469 D4 0.05792 -0.00111 -0.02173 -0.01376 -0.03549 0.02243 D5 0.82029 -0.00158 -0.38781 0.00079 -0.38702 0.43327 D6 -2.34786 -0.00141 -0.38487 0.01330 -0.37157 -2.71943 D7 -2.34786 -0.00141 -0.38487 0.01330 -0.37157 -2.71943 D8 0.76718 -0.00125 -0.38194 0.02581 -0.35613 0.41106 D9 -3.09877 -0.00085 -0.02127 -0.00465 -0.02592 -3.12469 D10 0.05792 -0.00111 -0.02173 -0.01376 -0.03549 0.02243 D11 0.07005 -0.00103 -0.02427 -0.01748 -0.04175 0.02830 D12 -3.05644 -0.00129 -0.02473 -0.02660 -0.05132 -3.10777 Item Value Threshold Converged? Maximum Force 0.001615 0.000015 NO RMS Force 0.000975 0.000010 NO Maximum Displacement 0.444166 0.000060 NO RMS Displacement 0.212005 0.000040 NO Predicted change in Energy=-1.190200D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.362663 0.028551 0.049061 2 6 0 0.666625 -0.736087 1.105608 3 1 0 0.810346 -0.216944 -0.914447 4 1 0 1.361799 -1.566262 1.019951 5 1 0 0.230927 -0.564531 2.086547 6 6 0 -0.544587 1.185843 0.049061 7 6 0 -0.848549 1.950482 1.105608 8 1 0 -0.992270 1.431339 -0.914447 9 1 0 -1.543723 2.780656 1.019951 10 1 0 -0.412851 1.778926 2.086547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339163 0.000000 3 H 1.090429 2.090643 0.000000 4 H 2.117623 1.086183 2.422118 0.000000 5 H 2.126135 1.086971 3.076119 1.849314 0.000000 6 C 1.470520 2.505423 2.175317 3.485831 2.795815 7 C 2.505423 3.084381 3.395628 4.154571 2.907370 8 H 2.175317 3.395628 2.442593 4.274242 3.806005 9 H 3.485831 4.154571 4.274242 5.228552 3.934119 10 H 2.795815 2.907370 3.806005 3.934119 2.430276 6 7 8 9 10 6 C 0.000000 7 C 1.339163 0.000000 8 H 1.090429 2.090643 0.000000 9 H 2.117623 1.086183 2.422118 0.000000 10 H 2.126135 1.086971 3.076119 1.849314 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 0.075260 0.731398 0.558943 2 6 0 -0.075260 1.540353 -0.497604 3 1 0 0.323117 1.177778 1.522452 4 1 0 0.070248 2.613332 -0.411947 5 1 0 -0.352399 1.162917 -1.478543 6 6 0 -0.075260 -0.731398 0.558943 7 6 0 0.075260 -1.540353 -0.497604 8 1 0 -0.323117 -1.177778 1.522452 9 1 0 -0.070248 -2.613332 -0.411947 10 1 0 0.352399 -1.162917 -1.478543 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4335890 5.6269809 4.5148464 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 262144 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 104.6028799703 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4602715. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.986413949 A.U. after 14 cycles Convg = 0.2810D-09 -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 0.000387677 0.000558197 0.000111238 2 6 0.000493506 -0.000351815 -0.000250257 3 1 -0.000474141 -0.000257239 -0.000025636 4 1 0.000129100 0.000160725 0.000190668 5 1 -0.000557956 -0.000344862 -0.000026013 6 6 -0.000387677 -0.000558197 0.000111238 7 6 -0.000493506 0.000351815 -0.000250257 8 1 0.000474141 0.000257239 -0.000025636 9 1 -0.000129100 -0.000160725 0.000190668 10 1 0.000557956 0.000344862 -0.000026013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000558197 RMS 0.000337206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000714399 RMS 0.000301904 Search for a local minimum. Step number 10 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 8 9 10 DE= -7.83D-04 DEPred=-1.19D-03 R= 6.58D-01 SS= 1.41D+00 RLast= 7.52D-01 DXNew= 4.2426D-01 2.2572D+00 Trust test= 6.58D-01 RLast= 7.52D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00401 0.01689 0.01807 0.03020 0.03069 Eigenvalues --- 0.03069 0.03534 0.11736 0.14763 0.16000 Eigenvalues --- 0.16000 0.16000 0.16171 0.17538 0.22000 Eigenvalues --- 0.33070 0.33614 0.33875 0.33875 0.33875 Eigenvalues --- 0.35332 0.36194 0.59295 0.60481 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.40869730D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.63822 0.16473 0.19705 Iteration 1 RMS(Cart)= 0.02384892 RMS(Int)= 0.00029670 Iteration 2 RMS(Cart)= 0.00041136 RMS(Int)= 0.00000594 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000594 ClnCor: largest displacement from symmetrization is 7.05D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53065 0.00025 0.00023 -0.00034 -0.00011 2.53054 R2 2.06061 -0.00011 -0.00017 0.00023 0.00006 2.06068 R3 2.77888 0.00017 -0.00042 0.00082 0.00040 2.77928 R4 2.05259 -0.00006 0.00002 -0.00007 -0.00005 2.05254 R5 2.05408 0.00015 -0.00001 0.00036 0.00035 2.05443 R6 2.53065 0.00025 0.00023 -0.00034 -0.00011 2.53054 R7 2.06061 -0.00011 -0.00017 0.00023 0.00006 2.06068 R8 2.05259 -0.00006 0.00002 -0.00007 -0.00005 2.05254 R9 2.05408 0.00015 -0.00001 0.00036 0.00035 2.05443 A1 2.06621 -0.00019 -0.00077 0.00138 0.00059 2.06680 A2 2.20111 0.00046 0.00149 -0.00248 -0.00100 2.20011 A3 2.01582 -0.00027 -0.00080 0.00103 0.00022 2.01604 A4 2.11701 0.00021 -0.00031 0.00178 0.00147 2.11848 A5 2.13046 -0.00014 0.00072 -0.00240 -0.00169 2.12877 A6 2.03570 -0.00007 -0.00044 0.00061 0.00016 2.03586 A7 2.20111 0.00046 0.00149 -0.00248 -0.00100 2.20011 A8 2.01582 -0.00027 -0.00080 0.00103 0.00022 2.01604 A9 2.06621 -0.00019 -0.00077 0.00138 0.00059 2.06680 A10 2.11701 0.00021 -0.00031 0.00178 0.00147 2.11848 A11 2.13046 -0.00014 0.00072 -0.00240 -0.00169 2.12877 A12 2.03570 -0.00007 -0.00044 0.00061 0.00016 2.03586 D1 0.02830 0.00037 0.00892 0.00239 0.01131 0.03961 D2 -3.10777 0.00071 0.01227 0.00662 0.01889 -3.08888 D3 -3.12469 0.00005 0.00396 -0.00573 -0.00177 -3.12646 D4 0.02243 0.00040 0.00730 -0.00149 0.00581 0.02824 D5 0.43327 0.00053 0.04120 0.00704 0.04824 0.48151 D6 -2.71943 0.00022 0.03636 -0.00086 0.03550 -2.68393 D7 -2.71943 0.00022 0.03636 -0.00086 0.03550 -2.68393 D8 0.41106 -0.00009 0.03152 -0.00877 0.02275 0.43381 D9 -3.12469 0.00005 0.00396 -0.00573 -0.00177 -3.12646 D10 0.02243 0.00040 0.00730 -0.00149 0.00581 0.02824 D11 0.02830 0.00037 0.00892 0.00239 0.01131 0.03961 D12 -3.10777 0.00071 0.01227 0.00662 0.01889 -3.08888 Item Value Threshold Converged? Maximum Force 0.000714 0.000015 NO RMS Force 0.000302 0.000010 NO Maximum Displacement 0.057118 0.000060 NO RMS Displacement 0.023869 0.000040 NO Predicted change in Energy=-4.540753D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.369769 0.034057 0.052734 2 6 0 0.662409 -0.741970 1.104086 3 1 0 0.829087 -0.199280 -0.908354 4 1 0 1.367671 -1.563870 1.021484 5 1 0 0.200701 -0.591576 2.076770 6 6 0 -0.551693 1.180337 0.052734 7 6 0 -0.844333 1.956364 1.104086 8 1 0 -1.011011 1.413674 -0.908354 9 1 0 -1.549595 2.778265 1.021484 10 1 0 -0.382626 1.805970 2.076770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339103 0.000000 3 H 1.090463 2.090983 0.000000 4 H 2.118409 1.086158 2.424140 0.000000 5 H 2.125259 1.087156 3.075668 1.849542 0.000000 6 C 1.470732 2.504925 2.175681 3.486131 2.793295 7 C 2.504925 3.090514 3.390730 4.158345 2.920652 8 H 2.175681 3.390730 2.446954 4.271788 3.794765 9 H 3.486131 4.158345 4.271788 5.231116 3.941192 10 H 2.793295 2.920652 3.794765 3.941192 2.467488 6 7 8 9 10 6 C 0.000000 7 C 1.339103 0.000000 8 H 1.090463 2.090983 0.000000 9 H 2.118409 1.086158 2.424140 0.000000 10 H 2.125259 1.087156 3.075668 1.849542 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 0.083487 0.730611 0.555988 2 6 0 -0.083487 1.543000 -0.495365 3 1 0 0.347232 1.173169 1.517075 4 1 0 0.073910 2.614514 -0.412762 5 1 0 -0.393544 1.169293 -1.468049 6 6 0 -0.083487 -0.730611 0.555988 7 6 0 0.083487 -1.543000 -0.495365 8 1 0 -0.347232 -1.173169 1.517075 9 1 0 -0.073910 -2.614514 -0.412762 10 1 0 0.393544 -1.169293 -1.468049 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5005380 5.6053195 4.5161276 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 262144 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 104.5807946965 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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) (B) (A) (B) (A) (B) (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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4602715. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.986468049 A.U. after 10 cycles Convg = 0.3487D-09 -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 -0.000371999 0.000210658 -0.000115148 2 6 0.000069312 -0.000262894 0.000027081 3 1 -0.000028503 0.000038133 0.000023319 4 1 0.000121528 0.000119345 0.000083696 5 1 -0.000181169 -0.000040849 -0.000018948 6 6 0.000371999 -0.000210658 -0.000115148 7 6 -0.000069312 0.000262894 0.000027081 8 1 0.000028503 -0.000038133 0.000023319 9 1 -0.000121528 -0.000119345 0.000083696 10 1 0.000181169 0.000040849 -0.000018948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371999 RMS 0.000151514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000295071 RMS 0.000120770 Search for a local minimum. Step number 11 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 8 10 11 DE= -5.41D-05 DEPred=-4.54D-05 R= 1.19D+00 SS= 1.41D+00 RLast= 8.01D-02 DXNew= 7.1352D-01 2.4040D-01 Trust test= 1.19D+00 RLast= 8.01D-02 DXMaxT set to 4.24D-01 ITU= 1 1 -1 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00196 0.01690 0.02012 0.02819 0.03069 Eigenvalues --- 0.03069 0.03422 0.11696 0.15233 0.15998 Eigenvalues --- 0.16000 0.16000 0.16117 0.18012 0.22001 Eigenvalues --- 0.33056 0.33612 0.33875 0.33875 0.33875 Eigenvalues --- 0.35439 0.36122 0.59347 0.60481 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-3.52681311D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85823 0.04927 0.10032 -0.00782 Iteration 1 RMS(Cart)= 0.01802077 RMS(Int)= 0.00015094 Iteration 2 RMS(Cart)= 0.00019128 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000044 ClnCor: largest displacement from symmetrization is 2.71D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53054 0.00018 -0.00002 0.00007 0.00005 2.53059 R2 2.06068 -0.00004 0.00008 0.00002 0.00010 2.06077 R3 2.77928 -0.00030 -0.00050 -0.00008 -0.00058 2.77870 R4 2.05254 -0.00002 0.00005 -0.00002 0.00003 2.05257 R5 2.05443 0.00005 -0.00011 0.00021 0.00010 2.05452 R6 2.53054 0.00018 -0.00002 0.00007 0.00005 2.53059 R7 2.06068 -0.00004 0.00008 0.00002 0.00010 2.06077 R8 2.05254 -0.00002 0.00005 -0.00002 0.00003 2.05257 R9 2.05443 0.00005 -0.00011 0.00021 0.00010 2.05452 A1 2.06680 0.00005 0.00063 0.00037 0.00100 2.06780 A2 2.20011 -0.00003 -0.00148 -0.00053 -0.00202 2.19809 A3 2.01604 -0.00001 0.00086 0.00018 0.00105 2.01709 A4 2.11848 0.00010 -0.00013 0.00099 0.00087 2.11935 A5 2.12877 -0.00012 -0.00032 -0.00118 -0.00151 2.12727 A6 2.03586 0.00002 0.00045 0.00020 0.00065 2.03651 A7 2.20011 -0.00003 -0.00148 -0.00053 -0.00202 2.19809 A8 2.01604 -0.00001 0.00086 0.00018 0.00105 2.01709 A9 2.06680 0.00005 0.00063 0.00037 0.00100 2.06780 A10 2.11848 0.00010 -0.00013 0.00099 0.00087 2.11935 A11 2.12877 -0.00012 -0.00032 -0.00118 -0.00151 2.12727 A12 2.03586 0.00002 0.00045 0.00020 0.00065 2.03651 D1 0.03961 0.00015 0.00250 0.00138 0.00388 0.04349 D2 -3.08888 0.00013 0.00232 0.00085 0.00317 -3.08571 D3 -3.12646 0.00018 0.00286 0.00246 0.00532 -3.12114 D4 0.02824 0.00016 0.00268 0.00193 0.00461 0.03285 D5 0.48151 0.00010 0.03288 -0.00285 0.03003 0.51154 D6 -2.68393 0.00013 0.03323 -0.00180 0.03143 -2.65250 D7 -2.68393 0.00013 0.03323 -0.00180 0.03143 -2.65250 D8 0.43381 0.00016 0.03358 -0.00074 0.03284 0.46665 D9 -3.12646 0.00018 0.00286 0.00246 0.00532 -3.12114 D10 0.02824 0.00016 0.00268 0.00193 0.00461 0.03285 D11 0.03961 0.00015 0.00250 0.00138 0.00388 0.04349 D12 -3.08888 0.00013 0.00232 0.00085 0.00317 -3.08571 Item Value Threshold Converged? Maximum Force 0.000295 0.000015 NO RMS Force 0.000121 0.000010 NO Maximum Displacement 0.043833 0.000060 NO RMS Displacement 0.018021 0.000040 NO Predicted change in Energy=-1.805409D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.373119 0.036964 0.053738 2 6 0 0.656526 -0.745802 1.102654 3 1 0 0.846635 -0.184538 -0.903309 4 1 0 1.370883 -1.560308 1.024901 5 1 0 0.177506 -0.607087 2.068736 6 6 0 -0.555043 1.177430 0.053738 7 6 0 -0.838451 1.960197 1.102654 8 1 0 -1.028559 1.398932 -0.903309 9 1 0 -1.552807 2.774702 1.024901 10 1 0 -0.359430 1.821481 2.068736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339130 0.000000 3 H 1.090513 2.091662 0.000000 4 H 2.118954 1.086172 2.426020 0.000000 5 H 2.124449 1.087206 3.075603 1.849965 0.000000 6 C 1.470425 2.503388 2.176143 3.485335 2.789506 7 C 2.503388 3.091502 3.385748 4.157060 2.925137 8 H 2.176143 3.385748 2.454329 4.269944 3.783088 9 H 3.485335 4.157060 4.269944 5.228793 3.939552 10 H 2.789506 2.925137 3.783088 3.939552 2.487215 6 7 8 9 10 6 C 0.000000 7 C 1.339130 0.000000 8 H 1.090513 2.091662 0.000000 9 H 2.118954 1.086172 2.426020 0.000000 10 H 2.124449 1.087206 3.075603 1.849965 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 0.088718 0.729840 0.554841 2 6 0 -0.088718 1.543203 -0.494076 3 1 0 0.371298 1.169646 1.511888 4 1 0 0.081558 2.613124 -0.416322 5 1 0 -0.420081 1.170509 -1.460157 6 6 0 -0.088718 -0.729840 0.554841 7 6 0 0.088718 -1.543203 -0.494076 8 1 0 -0.371298 -1.169646 1.511888 9 1 0 -0.081558 -2.613124 -0.416322 10 1 0 0.420081 -1.170509 -1.460157 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5113888 5.5999491 4.5229481 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 262144 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 104.5901576671 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4602715. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.986483499 A.U. after 10 cycles Convg = 0.3860D-09 -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 -0.000050560 0.000198761 -0.000035793 2 6 0.000029286 -0.000072980 0.000048268 3 1 -0.000022213 -0.000007125 -0.000012989 4 1 0.000016236 0.000026406 0.000015820 5 1 -0.000081749 0.000004913 -0.000015305 6 6 0.000050560 -0.000198761 -0.000035793 7 6 -0.000029286 0.000072980 0.000048268 8 1 0.000022213 0.000007125 -0.000012989 9 1 -0.000016236 -0.000026406 0.000015820 10 1 0.000081749 -0.000004913 -0.000015305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198761 RMS 0.000063625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000185128 RMS 0.000061633 Search for a local minimum. Step number 12 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 8 10 11 12 DE= -1.54D-05 DEPred=-1.81D-05 R= 8.56D-01 SS= 1.41D+00 RLast= 6.42D-02 DXNew= 7.1352D-01 1.9268D-01 Trust test= 8.56D-01 RLast= 6.42D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 -1 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00282 0.01690 0.02015 0.02944 0.03069 Eigenvalues --- 0.03069 0.03347 0.11705 0.15209 0.15998 Eigenvalues --- 0.16000 0.16000 0.16118 0.18148 0.22001 Eigenvalues --- 0.33060 0.33635 0.33875 0.33875 0.33875 Eigenvalues --- 0.35443 0.36160 0.59354 0.60481 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.05488553D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.43050 -0.16681 -0.15855 -0.01723 -0.08792 Iteration 1 RMS(Cart)= 0.01571898 RMS(Int)= 0.00011601 Iteration 2 RMS(Cart)= 0.00016343 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000149 ClnCor: largest displacement from symmetrization is 9.50D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53059 0.00005 -0.00012 0.00015 0.00003 2.53062 R2 2.06077 0.00000 0.00018 -0.00003 0.00015 2.06092 R3 2.77870 -0.00019 -0.00020 -0.00049 -0.00068 2.77802 R4 2.05257 -0.00001 0.00001 -0.00001 0.00000 2.05257 R5 2.05452 0.00002 0.00010 -0.00005 0.00005 2.05457 R6 2.53059 0.00005 -0.00012 0.00015 0.00003 2.53062 R7 2.06077 0.00000 0.00018 -0.00003 0.00015 2.06092 R8 2.05257 -0.00001 0.00001 -0.00001 0.00000 2.05257 R9 2.05452 0.00002 0.00010 -0.00005 0.00005 2.05457 A1 2.06780 0.00007 0.00129 -0.00004 0.00124 2.06904 A2 2.19809 -0.00012 -0.00262 -0.00010 -0.00273 2.19536 A3 2.01709 0.00005 0.00132 0.00014 0.00146 2.01855 A4 2.11935 0.00004 0.00094 -0.00011 0.00082 2.12017 A5 2.12727 -0.00008 -0.00170 0.00001 -0.00169 2.12557 A6 2.03651 0.00003 0.00076 0.00010 0.00086 2.03737 A7 2.19809 -0.00012 -0.00262 -0.00010 -0.00273 2.19536 A8 2.01709 0.00005 0.00132 0.00014 0.00146 2.01855 A9 2.06780 0.00007 0.00129 -0.00004 0.00124 2.06904 A10 2.11935 0.00004 0.00094 -0.00011 0.00082 2.12017 A11 2.12727 -0.00008 -0.00170 0.00001 -0.00169 2.12557 A12 2.03651 0.00003 0.00076 0.00010 0.00086 2.03737 D1 0.04349 0.00004 0.00302 0.00017 0.00319 0.04668 D2 -3.08571 0.00006 0.00376 0.00031 0.00407 -3.08164 D3 -3.12114 0.00002 0.00152 0.00007 0.00159 -3.11955 D4 0.03285 0.00004 0.00226 0.00021 0.00247 0.03532 D5 0.51154 0.00006 0.02904 -0.00039 0.02865 0.54019 D6 -2.65250 0.00004 0.02758 -0.00049 0.02709 -2.62541 D7 -2.65250 0.00004 0.02758 -0.00049 0.02709 -2.62541 D8 0.46665 0.00002 0.02611 -0.00058 0.02553 0.49218 D9 -3.12114 0.00002 0.00152 0.00007 0.00159 -3.11955 D10 0.03285 0.00004 0.00226 0.00021 0.00247 0.03532 D11 0.04349 0.00004 0.00302 0.00017 0.00319 0.04668 D12 -3.08571 0.00006 0.00376 0.00031 0.00407 -3.08164 Item Value Threshold Converged? Maximum Force 0.000185 0.000015 NO RMS Force 0.000062 0.000010 NO Maximum Displacement 0.038964 0.000060 NO RMS Displacement 0.015718 0.000040 NO Predicted change in Energy=-1.858039D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.376837 0.040244 0.054571 2 6 0 0.651620 -0.748226 1.101528 3 1 0 0.862063 -0.171525 -0.898899 4 1 0 1.372771 -1.557164 1.028470 5 1 0 0.156887 -0.619246 2.061049 6 6 0 -0.558761 1.174150 0.054571 7 6 0 -0.833544 1.962621 1.101528 8 1 0 -1.043987 1.385919 -0.898899 9 1 0 -1.554695 2.771558 1.028470 10 1 0 -0.338811 1.833640 2.061049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339146 0.000000 3 H 1.090594 2.092505 0.000000 4 H 2.119452 1.086175 2.428079 0.000000 5 H 2.123502 1.087234 3.075551 1.850481 0.000000 6 C 1.470063 2.501334 2.176852 3.484160 2.784668 7 C 2.501334 3.091019 3.381030 4.154761 2.927058 8 H 2.176852 3.381030 2.461434 4.268162 3.771482 9 H 3.484160 4.154761 4.268162 5.225695 3.936151 10 H 2.784668 2.927058 3.771482 3.936151 2.502472 6 7 8 9 10 6 C 0.000000 7 C 1.339146 0.000000 8 H 1.090594 2.092505 0.000000 9 H 2.119452 1.086175 2.428079 0.000000 10 H 2.123502 1.087234 3.075551 1.850481 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 0.093788 0.729023 0.553910 2 6 0 -0.093788 1.542661 -0.493047 3 1 0 0.391569 1.166764 1.507380 4 1 0 0.085463 2.611449 -0.419989 5 1 0 -0.443725 1.169914 -1.452568 6 6 0 -0.093788 -0.729023 0.553910 7 6 0 0.093788 -1.542661 -0.493047 8 1 0 -0.391569 -1.166764 1.507380 9 1 0 -0.085463 -2.611449 -0.419989 10 1 0 0.443725 -1.169914 -1.452568 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5113137 5.5989967 4.5316548 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 262144 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 104.6097515653 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4602715. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.986484473 A.U. after 10 cycles Convg = 0.4017D-09 -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 0.000003469 -0.000062034 -0.000001524 2 6 0.000004088 0.000031354 0.000000930 3 1 0.000007609 -0.000003425 -0.000000993 4 1 -0.000013797 -0.000015087 -0.000008393 5 1 0.000033778 0.000024133 0.000009981 6 6 -0.000003469 0.000062034 -0.000001524 7 6 -0.000004088 -0.000031354 0.000000930 8 1 -0.000007609 0.000003425 -0.000000993 9 1 0.000013797 0.000015087 -0.000008393 10 1 -0.000033778 -0.000024133 0.000009981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062034 RMS 0.000021978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000057356 RMS 0.000023270 Search for a local minimum. Step number 13 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 8 9 10 11 12 13 DE= -9.74D-07 DEPred=-1.86D-06 R= 5.24D-01 SS= 1.41D+00 RLast= 5.52D-02 DXNew= 7.1352D-01 1.6549D-01 Trust test= 5.24D-01 RLast= 5.52D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 -1 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00335 0.01690 0.02073 0.02996 0.03069 Eigenvalues --- 0.03069 0.03487 0.11694 0.13919 0.15998 Eigenvalues --- 0.16000 0.16000 0.16132 0.18261 0.22001 Eigenvalues --- 0.33074 0.33728 0.33875 0.33875 0.33875 Eigenvalues --- 0.35225 0.36265 0.59410 0.60481 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.70603759D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81861 0.27005 -0.07077 0.00406 -0.02195 Iteration 1 RMS(Cart)= 0.00553029 RMS(Int)= 0.00001382 Iteration 2 RMS(Cart)= 0.00001976 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 3.47D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53062 -0.00002 0.00000 0.00004 0.00004 2.53066 R2 2.06092 0.00000 -0.00003 -0.00002 -0.00005 2.06087 R3 2.77802 0.00004 0.00017 -0.00009 0.00008 2.77810 R4 2.05257 0.00000 -0.00001 -0.00001 -0.00002 2.05256 R5 2.05457 0.00000 0.00002 -0.00002 0.00000 2.05457 R6 2.53062 -0.00002 0.00000 0.00004 0.00004 2.53066 R7 2.06092 0.00000 -0.00003 -0.00002 -0.00005 2.06087 R8 2.05257 0.00000 -0.00001 -0.00001 -0.00002 2.05256 R9 2.05457 0.00000 0.00002 -0.00002 0.00000 2.05457 A1 2.06904 0.00000 -0.00027 -0.00001 -0.00027 2.06877 A2 2.19536 -0.00001 0.00062 -0.00002 0.00060 2.19595 A3 2.01855 0.00001 -0.00034 0.00003 -0.00031 2.01823 A4 2.12017 0.00000 -0.00006 -0.00007 -0.00013 2.12003 A5 2.12557 0.00001 0.00025 0.00006 0.00031 2.12589 A6 2.03737 0.00000 -0.00019 0.00002 -0.00017 2.03720 A7 2.19536 -0.00001 0.00062 -0.00002 0.00060 2.19595 A8 2.01855 0.00001 -0.00034 0.00003 -0.00031 2.01823 A9 2.06904 0.00000 -0.00027 -0.00001 -0.00027 2.06877 A10 2.12017 0.00000 -0.00006 -0.00007 -0.00013 2.12003 A11 2.12557 0.00001 0.00025 0.00006 0.00031 2.12589 A12 2.03737 0.00000 -0.00019 0.00002 -0.00017 2.03720 D1 0.04668 -0.00003 -0.00095 0.00007 -0.00088 0.04580 D2 -3.08164 -0.00005 -0.00125 0.00009 -0.00116 -3.08280 D3 -3.11955 -0.00001 -0.00042 0.00007 -0.00035 -3.11990 D4 0.03532 -0.00003 -0.00071 0.00009 -0.00063 0.03469 D5 0.54019 -0.00006 -0.01017 -0.00018 -0.01035 0.52984 D6 -2.62541 -0.00004 -0.00965 -0.00018 -0.00983 -2.63524 D7 -2.62541 -0.00004 -0.00965 -0.00018 -0.00983 -2.63524 D8 0.49218 -0.00003 -0.00913 -0.00018 -0.00931 0.48287 D9 -3.11955 -0.00001 -0.00042 0.00007 -0.00035 -3.11990 D10 0.03532 -0.00003 -0.00071 0.00009 -0.00063 0.03469 D11 0.04668 -0.00003 -0.00095 0.00007 -0.00088 0.04580 D12 -3.08164 -0.00005 -0.00125 0.00009 -0.00116 -3.08280 Item Value Threshold Converged? Maximum Force 0.000057 0.000015 NO RMS Force 0.000023 0.000010 NO Maximum Displacement 0.012549 0.000060 NO RMS Displacement 0.005531 0.000040 NO Predicted change in Energy=-1.118239D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.375537 0.039145 0.053986 2 6 0 0.653194 -0.746956 1.101994 3 1 0 0.856659 -0.176300 -0.900708 4 1 0 1.372060 -1.557816 1.027869 5 1 0 0.163528 -0.614077 2.063579 6 6 0 -0.557461 1.175249 0.053986 7 6 0 -0.835118 1.961350 1.101994 8 1 0 -1.038584 1.390695 -0.900708 9 1 0 -1.553984 2.772210 1.027869 10 1 0 -0.345452 1.828471 2.063579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339167 0.000000 3 H 1.090567 2.092334 0.000000 4 H 2.119385 1.086166 2.427681 0.000000 5 H 2.123702 1.087233 3.075561 1.850375 0.000000 6 C 1.470108 2.501775 2.176663 3.484415 2.785673 7 C 2.501775 3.090306 3.382673 4.154715 2.924853 8 H 2.176663 3.382673 2.459150 4.268996 3.775073 9 H 3.484415 4.154715 4.268996 5.225980 3.935668 10 H 2.785673 2.924853 3.775073 3.935668 2.495015 6 7 8 9 10 6 C 0.000000 7 C 1.339167 0.000000 8 H 1.090567 2.092334 0.000000 9 H 2.119385 1.086166 2.427681 0.000000 10 H 2.123702 1.087233 3.075561 1.850375 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 0.091999 0.729274 0.554455 2 6 0 -0.091999 1.542412 -0.493552 3 1 0 0.384286 1.167981 1.509149 4 1 0 0.084141 2.611635 -0.419428 5 1 0 -0.435518 1.169016 -1.455137 6 6 0 -0.091999 -0.729274 0.554455 7 6 0 0.091999 -1.542412 -0.493552 8 1 0 -0.384286 -1.167981 1.509149 9 1 0 -0.084141 -2.611635 -0.419428 10 1 0 0.435518 -1.169016 -1.455137 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5020619 5.6020125 4.5298696 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 262144 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 104.6085737899 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4602715. SCF Done: E(RB3LYP) = -155.986485558 A.U. after 9 cycles Convg = 0.4162D-09 -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 0.000009818 -0.000023275 0.000004608 2 6 -0.000000053 0.000007044 -0.000006666 3 1 0.000003595 -0.000000122 0.000001941 4 1 -0.000004873 -0.000004382 -0.000002294 5 1 0.000011577 0.000000954 0.000002410 6 6 -0.000009818 0.000023275 0.000004608 7 6 0.000000053 -0.000007044 -0.000006666 8 1 -0.000003595 0.000000122 0.000001941 9 1 0.000004873 0.000004382 -0.000002294 10 1 -0.000011577 -0.000000954 0.000002410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023275 RMS 0.000007996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000028019 RMS 0.000008914 Search for a local minimum. Step number 14 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 8 9 10 11 12 13 14 DE= -1.09D-06 DEPred=-1.12D-06 R= 9.70D-01 SS= 1.41D+00 RLast= 1.98D-02 DXNew= 7.1352D-01 5.9521D-02 Trust test= 9.70D-01 RLast= 1.98D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 1 -1 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00352 0.01690 0.02116 0.03018 0.03069 Eigenvalues --- 0.03069 0.03608 0.11671 0.13214 0.15998 Eigenvalues --- 0.16000 0.16000 0.16141 0.18414 0.22001 Eigenvalues --- 0.33080 0.33767 0.33875 0.33875 0.33875 Eigenvalues --- 0.35103 0.36234 0.59430 0.60481 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.09533785D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86427 0.01507 0.10674 0.01403 -0.00011 Iteration 1 RMS(Cart)= 0.00140163 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.93D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53066 -0.00001 -0.00001 0.00001 0.00000 2.53065 R2 2.06087 0.00000 -0.00001 0.00000 -0.00001 2.06086 R3 2.77810 0.00003 0.00008 0.00000 0.00008 2.77818 R4 2.05256 0.00000 0.00000 0.00000 0.00000 2.05255 R5 2.05457 0.00000 -0.00001 0.00000 -0.00001 2.05457 R6 2.53066 -0.00001 -0.00001 0.00001 0.00000 2.53065 R7 2.06087 0.00000 -0.00001 0.00000 -0.00001 2.06086 R8 2.05256 0.00000 0.00000 0.00000 0.00000 2.05255 R9 2.05457 0.00000 -0.00001 0.00000 -0.00001 2.05457 A1 2.06877 -0.00001 -0.00013 -0.00001 -0.00013 2.06863 A2 2.19595 0.00002 0.00028 0.00001 0.00028 2.19624 A3 2.01823 -0.00001 -0.00015 0.00000 -0.00015 2.01809 A4 2.12003 0.00000 -0.00009 0.00001 -0.00008 2.11995 A5 2.12589 0.00001 0.00018 -0.00001 0.00017 2.12605 A6 2.03720 0.00000 -0.00009 0.00000 -0.00009 2.03711 A7 2.19595 0.00002 0.00028 0.00001 0.00028 2.19624 A8 2.01823 -0.00001 -0.00015 0.00000 -0.00015 2.01809 A9 2.06877 -0.00001 -0.00013 -0.00001 -0.00013 2.06863 A10 2.12003 0.00000 -0.00009 0.00001 -0.00008 2.11995 A11 2.12589 0.00001 0.00018 -0.00001 0.00017 2.12605 A12 2.03720 0.00000 -0.00009 0.00000 -0.00009 2.03711 D1 0.04580 -0.00001 -0.00032 -0.00001 -0.00033 0.04547 D2 -3.08280 -0.00001 -0.00038 -0.00001 -0.00038 -3.08318 D3 -3.11990 -0.00001 -0.00022 -0.00001 -0.00023 -3.12013 D4 0.03469 -0.00001 -0.00028 -0.00001 -0.00029 0.03441 D5 0.52984 -0.00001 -0.00247 0.00001 -0.00246 0.52738 D6 -2.63524 -0.00001 -0.00237 0.00001 -0.00236 -2.63760 D7 -2.63524 -0.00001 -0.00237 0.00001 -0.00236 -2.63760 D8 0.48287 0.00000 -0.00227 0.00001 -0.00227 0.48060 D9 -3.11990 -0.00001 -0.00022 -0.00001 -0.00023 -3.12013 D10 0.03469 -0.00001 -0.00028 -0.00001 -0.00029 0.03441 D11 0.04580 -0.00001 -0.00032 -0.00001 -0.00033 0.04547 D12 -3.08280 -0.00001 -0.00038 -0.00001 -0.00038 -3.08318 Item Value Threshold Converged? Maximum Force 0.000028 0.000015 NO RMS Force 0.000009 0.000010 YES Maximum Displacement 0.003588 0.000060 NO RMS Displacement 0.001402 0.000040 NO Predicted change in Energy=-4.617903D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.375221 0.038859 0.053946 2 6 0 0.653657 -0.746785 1.102087 3 1 0 0.855300 -0.177429 -0.901074 4 1 0 1.371888 -1.558161 1.027476 5 1 0 0.165426 -0.613086 2.064285 6 6 0 -0.557145 1.175535 0.053946 7 6 0 -0.835581 1.961179 1.102087 8 1 0 -1.037225 1.391823 -0.901074 9 1 0 -1.553812 2.772556 1.027476 10 1 0 -0.347351 1.827480 2.064285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339165 0.000000 3 H 1.090560 2.092243 0.000000 4 H 2.119334 1.086165 2.427466 0.000000 5 H 2.123795 1.087230 3.075561 1.850322 0.000000 6 C 1.470149 2.501990 2.176598 3.484541 2.786169 7 C 2.501990 3.090453 3.383102 4.155026 2.924839 8 H 2.176598 3.383102 2.458496 4.269138 3.776160 9 H 3.484541 4.155026 4.269138 5.226359 3.936156 10 H 2.786169 2.924839 3.776160 3.936156 2.493853 6 7 8 9 10 6 C 0.000000 7 C 1.339165 0.000000 8 H 1.090560 2.092243 0.000000 9 H 2.119334 1.086165 2.427466 0.000000 10 H 2.123795 1.087230 3.075561 1.850322 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 0.091558 0.729350 0.554513 2 6 0 -0.091558 1.542512 -0.493628 3 1 0 0.382502 1.168222 1.509533 4 1 0 0.083740 2.611837 -0.419017 5 1 0 -0.433416 1.169178 -1.455826 6 6 0 -0.091558 -0.729350 0.554513 7 6 0 0.091558 -1.542512 -0.493628 8 1 0 -0.382502 -1.168222 1.509533 9 1 0 -0.083740 -2.611837 -0.419017 10 1 0 0.433416 -1.169178 -1.455826 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5031629 5.6017874 4.5289428 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 262144 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 104.6061453423 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4602715. SCF Done: E(RB3LYP) = -155.986485605 A.U. after 8 cycles Convg = 0.8601D-09 -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 -0.000000120 0.000000434 0.000000287 2 6 0.000000282 -0.000000612 -0.000000316 3 1 -0.000000072 0.000000089 -0.000000003 4 1 0.000000123 0.000000212 0.000000173 5 1 -0.000000499 -0.000000142 -0.000000142 6 6 0.000000120 -0.000000434 0.000000287 7 6 -0.000000282 0.000000612 -0.000000316 8 1 0.000000072 -0.000000089 -0.000000003 9 1 -0.000000123 -0.000000212 0.000000173 10 1 0.000000499 0.000000142 -0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000612 RMS 0.000000286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000647 RMS 0.000000294 Search for a local minimum. Step number 15 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 8 9 10 11 12 13 14 15 DE= -4.69D-08 DEPred=-4.62D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 4.84D-03 DXMaxT set to 4.24D-01 ITU= 0 1 1 1 1 1 -1 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00336 0.01690 0.02147 0.03059 0.03069 Eigenvalues --- 0.03069 0.03718 0.11671 0.12986 0.15998 Eigenvalues --- 0.16000 0.16000 0.16147 0.18560 0.22001 Eigenvalues --- 0.33083 0.33794 0.33875 0.33875 0.33875 Eigenvalues --- 0.35082 0.36162 0.59439 0.60481 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.05736 -0.05984 0.01067 -0.00682 -0.00136 Iteration 1 RMS(Cart)= 0.00008708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.41D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53065 0.00000 0.00000 0.00000 0.00000 2.53065 R2 2.06086 0.00000 0.00000 0.00000 0.00000 2.06086 R3 2.77818 0.00000 0.00000 0.00000 0.00000 2.77818 R4 2.05255 0.00000 0.00000 0.00000 0.00000 2.05255 R5 2.05457 0.00000 0.00000 0.00000 0.00000 2.05457 R6 2.53065 0.00000 0.00000 0.00000 0.00000 2.53065 R7 2.06086 0.00000 0.00000 0.00000 0.00000 2.06086 R8 2.05255 0.00000 0.00000 0.00000 0.00000 2.05255 R9 2.05457 0.00000 0.00000 0.00000 0.00000 2.05457 A1 2.06863 0.00000 0.00000 0.00000 0.00001 2.06864 A2 2.19624 0.00000 -0.00001 0.00000 -0.00001 2.19623 A3 2.01809 0.00000 0.00001 0.00000 0.00000 2.01809 A4 2.11995 0.00000 0.00000 0.00000 0.00000 2.11996 A5 2.12605 0.00000 -0.00001 0.00000 -0.00001 2.12605 A6 2.03711 0.00000 0.00000 0.00000 0.00000 2.03711 A7 2.19624 0.00000 -0.00001 0.00000 -0.00001 2.19623 A8 2.01809 0.00000 0.00001 0.00000 0.00000 2.01809 A9 2.06863 0.00000 0.00000 0.00000 0.00001 2.06864 A10 2.11995 0.00000 0.00000 0.00000 0.00000 2.11996 A11 2.12605 0.00000 -0.00001 0.00000 -0.00001 2.12605 A12 2.03711 0.00000 0.00000 0.00000 0.00000 2.03711 D1 0.04547 0.00000 0.00001 0.00000 0.00001 0.04548 D2 -3.08318 0.00000 0.00002 0.00000 0.00002 -3.08316 D3 -3.12013 0.00000 0.00001 0.00000 0.00001 -3.12012 D4 0.03441 0.00000 0.00001 0.00000 0.00001 0.03442 D5 0.52738 0.00000 0.00016 0.00000 0.00016 0.52754 D6 -2.63760 0.00000 0.00015 0.00000 0.00015 -2.63745 D7 -2.63760 0.00000 0.00015 0.00000 0.00015 -2.63745 D8 0.48060 0.00000 0.00015 0.00000 0.00015 0.48075 D9 -3.12013 0.00000 0.00001 0.00000 0.00001 -3.12012 D10 0.03441 0.00000 0.00001 0.00000 0.00001 0.03442 D11 0.04547 0.00000 0.00001 0.00000 0.00001 0.04548 D12 -3.08318 0.00000 0.00002 0.00000 0.00002 -3.08316 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000204 0.000060 NO RMS Displacement 0.000087 0.000040 NO Predicted change in Energy=-1.629143D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.375241 0.038876 0.053954 2 6 0 0.653632 -0.746804 1.102080 3 1 0 0.855386 -0.177354 -0.901047 4 1 0 1.371899 -1.558149 1.027489 5 1 0 0.165318 -0.613163 2.064244 6 6 0 -0.557165 1.175518 0.053954 7 6 0 -0.835556 1.961198 1.102080 8 1 0 -1.037310 1.391748 -0.901047 9 1 0 -1.553824 2.772544 1.027489 10 1 0 -0.347243 1.827557 2.064244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339164 0.000000 3 H 1.090561 2.092246 0.000000 4 H 2.119337 1.086165 2.427475 0.000000 5 H 2.123790 1.087230 3.075561 1.850324 0.000000 6 C 1.470149 2.501983 2.176601 3.484537 2.786149 7 C 2.501983 3.090462 3.383076 4.155025 2.924866 8 H 2.176601 3.383076 2.458532 4.269126 3.776100 9 H 3.484537 4.155025 4.269126 5.226352 3.936155 10 H 2.786149 2.924866 3.776100 3.936155 2.493959 6 7 8 9 10 6 C 0.000000 7 C 1.339164 0.000000 8 H 1.090561 2.092246 0.000000 9 H 2.119337 1.086165 2.427475 0.000000 10 H 2.123790 1.087230 3.075561 1.850324 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 0.091586 0.729346 0.554505 2 6 0 -0.091586 1.542514 -0.493620 3 1 0 0.382617 1.168203 1.509507 4 1 0 0.083762 2.611833 -0.419030 5 1 0 -0.433545 1.169186 -1.455785 6 6 0 -0.091586 -0.729346 0.554505 7 6 0 0.091586 -1.542514 -0.493620 8 1 0 -0.382617 -1.168203 1.509507 9 1 0 -0.083762 -2.611833 -0.419030 10 1 0 0.433545 -1.169186 -1.455785 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5032794 5.6017490 4.5289747 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 262144 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 104.6061842013 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4602715. SCF Done: E(RB3LYP) = -155.986485605 A.U. after 7 cycles Convg = 0.2126D-09 -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 -0.000000003 -0.000000026 0.000000002 2 6 0.000000044 -0.000000040 0.000000030 3 1 0.000000002 0.000000010 -0.000000020 4 1 -0.000000013 0.000000004 -0.000000018 5 1 0.000000006 0.000000038 0.000000007 6 6 0.000000003 0.000000026 0.000000002 7 6 -0.000000044 0.000000040 0.000000030 8 1 -0.000000002 -0.000000010 -0.000000020 9 1 0.000000013 -0.000000004 -0.000000018 10 1 -0.000000006 -0.000000038 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000044 RMS 0.000000023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000034 RMS 0.000000020 Search for a local minimum. Step number 16 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 8 9 10 11 12 13 14 15 16 DE= -1.63D-10 DEPred=-1.63D-10 R= 1.00D+00 Trust test= 1.00D+00 RLast= 3.11D-04 DXMaxT set to 4.24D-01 ITU= 0 0 1 1 1 1 1 -1 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00343 0.01690 0.02167 0.03066 0.03069 Eigenvalues --- 0.03069 0.03760 0.11652 0.12836 0.15998 Eigenvalues --- 0.16000 0.16000 0.16148 0.18591 0.22001 Eigenvalues --- 0.33082 0.33809 0.33875 0.33875 0.33875 Eigenvalues --- 0.35066 0.36140 0.59393 0.60481 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.05170 -0.04779 -0.00235 -0.00121 -0.00034 Iteration 1 RMS(Cart)= 0.00000419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.21D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53065 0.00000 0.00000 0.00000 0.00000 2.53065 R2 2.06086 0.00000 0.00000 0.00000 0.00000 2.06086 R3 2.77818 0.00000 0.00000 0.00000 0.00000 2.77818 R4 2.05255 0.00000 0.00000 0.00000 0.00000 2.05255 R5 2.05457 0.00000 0.00000 0.00000 0.00000 2.05457 R6 2.53065 0.00000 0.00000 0.00000 0.00000 2.53065 R7 2.06086 0.00000 0.00000 0.00000 0.00000 2.06086 R8 2.05255 0.00000 0.00000 0.00000 0.00000 2.05255 R9 2.05457 0.00000 0.00000 0.00000 0.00000 2.05457 A1 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A2 2.19623 0.00000 0.00000 0.00000 0.00000 2.19623 A3 2.01809 0.00000 0.00000 0.00000 0.00000 2.01809 A4 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A5 2.12605 0.00000 0.00000 0.00000 0.00000 2.12605 A6 2.03711 0.00000 0.00000 0.00000 0.00000 2.03711 A7 2.19623 0.00000 0.00000 0.00000 0.00000 2.19623 A8 2.01809 0.00000 0.00000 0.00000 0.00000 2.01809 A9 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A10 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A11 2.12605 0.00000 0.00000 0.00000 0.00000 2.12605 A12 2.03711 0.00000 0.00000 0.00000 0.00000 2.03711 D1 0.04548 0.00000 0.00000 0.00000 0.00000 0.04548 D2 -3.08316 0.00000 0.00000 0.00000 0.00000 -3.08316 D3 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D4 0.03442 0.00000 0.00000 0.00000 0.00000 0.03442 D5 0.52754 0.00000 -0.00001 0.00000 -0.00001 0.52754 D6 -2.63745 0.00000 -0.00001 0.00000 -0.00001 -2.63745 D7 -2.63745 0.00000 -0.00001 0.00000 -0.00001 -2.63745 D8 0.48075 0.00000 -0.00001 0.00000 -0.00001 0.48074 D9 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D10 0.03442 0.00000 0.00000 0.00000 0.00000 0.03442 D11 0.04548 0.00000 0.00000 0.00000 0.00000 0.04548 D12 -3.08316 0.00000 0.00000 0.00000 0.00000 -3.08316 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000010 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-5.006859D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3392 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0906 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4701 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0862 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0872 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3392 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0906 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0862 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.5243 -DE/DX = 0.0 ! ! A2 A(2,1,6) 125.8345 -DE/DX = 0.0 ! ! A3 A(3,1,6) 115.6281 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.4646 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.8135 -DE/DX = 0.0 ! ! A6 A(4,2,5) 116.718 -DE/DX = 0.0 ! ! A7 A(1,6,7) 125.8345 -DE/DX = 0.0 ! ! A8 A(1,6,8) 115.6281 -DE/DX = 0.0 ! ! A9 A(7,6,8) 118.5243 -DE/DX = 0.0 ! ! A10 A(6,7,9) 121.4646 -DE/DX = 0.0 ! ! A11 A(6,7,10) 121.8135 -DE/DX = 0.0 ! ! A12 A(9,7,10) 116.718 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 2.6061 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -176.6522 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) -178.7696 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 1.9721 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 30.226 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -151.1145 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -151.1145 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 27.5449 -DE/DX = 0.0 ! ! D9 D(1,6,7,9) -178.7696 -DE/DX = 0.0 ! ! D10 D(1,6,7,10) 1.9721 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 2.6061 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) -176.6522 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.375241 0.038876 0.053954 2 6 0 0.653632 -0.746804 1.102080 3 1 0 0.855386 -0.177354 -0.901047 4 1 0 1.371899 -1.558149 1.027489 5 1 0 0.165318 -0.613163 2.064244 6 6 0 -0.557165 1.175518 0.053954 7 6 0 -0.835556 1.961198 1.102080 8 1 0 -1.037310 1.391748 -0.901047 9 1 0 -1.553824 2.772544 1.027489 10 1 0 -0.347243 1.827557 2.064244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339164 0.000000 3 H 1.090561 2.092246 0.000000 4 H 2.119337 1.086165 2.427475 0.000000 5 H 2.123790 1.087230 3.075561 1.850324 0.000000 6 C 1.470149 2.501983 2.176601 3.484537 2.786149 7 C 2.501983 3.090462 3.383076 4.155025 2.924866 8 H 2.176601 3.383076 2.458532 4.269126 3.776100 9 H 3.484537 4.155025 4.269126 5.226352 3.936155 10 H 2.786149 2.924866 3.776100 3.936155 2.493959 6 7 8 9 10 6 C 0.000000 7 C 1.339164 0.000000 8 H 1.090561 2.092246 0.000000 9 H 2.119337 1.086165 2.427475 0.000000 10 H 2.123790 1.087230 3.075561 1.850324 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 0.091586 0.729346 0.554505 2 6 0 -0.091586 1.542514 -0.493620 3 1 0 0.382617 1.168203 1.509507 4 1 0 0.083762 2.611833 -0.419030 5 1 0 -0.433545 1.169186 -1.455785 6 6 0 -0.091586 -0.729346 0.554505 7 6 0 0.091586 -1.542514 -0.493620 8 1 0 -0.382617 -1.168203 1.509507 9 1 0 -0.083762 -2.611833 -0.419030 10 1 0 0.433545 -1.169186 -1.455785 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5032794 5.6017490 4.5289747 ********************************************************************** 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) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19208 -10.19177 -10.18237 -10.18237 -0.79920 Alpha occ. eigenvalues -- -0.72405 -0.61593 -0.52766 -0.48633 -0.43322 Alpha occ. eigenvalues -- -0.42101 -0.36647 -0.34622 -0.30649 -0.23114 Alpha virt. eigenvalues -- -0.02281 0.07818 0.10961 0.12612 0.15054 Alpha virt. eigenvalues -- 0.17867 0.19165 0.21234 0.31481 0.33947 Alpha virt. eigenvalues -- 0.40632 0.47807 0.53659 0.53662 0.57680 Alpha virt. eigenvalues -- 0.58842 0.63462 0.65093 0.67631 0.68811 Alpha virt. eigenvalues -- 0.68899 0.83961 0.85450 0.87350 0.89351 Alpha virt. eigenvalues -- 0.93732 0.95491 0.96273 0.97043 1.08783 Alpha virt. eigenvalues -- 1.16192 1.23236 1.26392 1.50606 1.50683 Alpha virt. eigenvalues -- 1.51659 1.65532 1.75900 1.78411 1.90264 Alpha virt. eigenvalues -- 1.96173 2.00442 2.10574 2.12786 2.21911 Alpha virt. eigenvalues -- 2.25631 2.33130 2.48123 2.51925 2.58977 Alpha virt. eigenvalues -- 2.67196 2.84731 3.04563 4.08053 4.13621 Alpha virt. eigenvalues -- 4.21515 4.45698 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.771731 0.662805 0.362340 -0.023071 -0.033870 0.436630 2 C 0.662805 5.035353 -0.052236 0.363233 0.367126 -0.039504 3 H 0.362340 -0.052236 0.606080 -0.007754 0.006015 -0.045739 4 H -0.023071 0.363233 -0.007754 0.562600 -0.042033 0.004693 5 H -0.033870 0.367126 0.006015 -0.042033 0.563164 -0.011230 6 C 0.436630 -0.039504 -0.045739 0.004693 -0.011230 4.771731 7 C -0.039504 -0.016998 0.005279 0.000122 0.005619 0.662805 8 H -0.045739 0.005279 -0.004014 -0.000172 0.000079 0.362340 9 H 0.004693 0.000122 -0.000172 0.000002 -0.000117 -0.023071 10 H -0.011230 0.005619 0.000079 -0.000117 0.002283 -0.033870 7 8 9 10 1 C -0.039504 -0.045739 0.004693 -0.011230 2 C -0.016998 0.005279 0.000122 0.005619 3 H 0.005279 -0.004014 -0.000172 0.000079 4 H 0.000122 -0.000172 0.000002 -0.000117 5 H 0.005619 0.000079 -0.000117 0.002283 6 C 0.662805 0.362340 -0.023071 -0.033870 7 C 5.035353 -0.052236 0.363233 0.367126 8 H -0.052236 0.606080 -0.007754 0.006015 9 H 0.363233 -0.007754 0.562600 -0.042033 10 H 0.367126 0.006015 -0.042033 0.563164 Mulliken atomic charges: 1 1 C -0.084785 2 C -0.330801 3 H 0.130123 4 H 0.142497 5 H 0.142966 6 C -0.084785 7 C -0.330801 8 H 0.130123 9 H 0.142497 10 H 0.142966 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.045338 2 C -0.045338 6 C 0.045338 7 C -0.045338 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 306.8138 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1205 Tot= 0.1205 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.4521 YY= -22.9145 ZZ= -22.7844 XY= 0.6109 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0684 YY= 1.4692 ZZ= 1.5992 XY= 0.6109 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.6257 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1038 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3477 XYZ= 1.5599 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -32.8864 YYYY= -263.8394 ZZZZ= -93.0573 XXXY= 2.0071 XXXZ= 0.0000 YYYX= 6.2250 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -58.6063 XXZZ= -22.0242 YYZZ= -63.4039 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.6785 N-N= 1.046061842013D+02 E-N=-5.696701558364D+02 KE= 1.543939164073D+02 Symmetry A KE= 7.843308083575D+01 Symmetry B KE= 7.596083557157D+01 1|1|UNPC-JAKE-PC|FOpt|RB3LYP|6-31G(d)|C4H6|JAKE|13-Feb-2014|0||# opt=t ight freq b3lyp/6-31g(d) geom=connectivity int=ultrafine scf=conver=9| |Title Card Required||0,1|C,0.3752411123,0.0388761186,0.0539543633|C,0 .6536318613,-0.7468036519,1.1020797101|H,0.8553856603,-0.1773541149,-0 .9010472055|H,1.3718994616,-1.5581494062,1.0274889646|H,0.1653184923,- 0.6131625442,2.064243918|C,-0.5571652623,1.1755181214,0.0539543633|C,- 0.8355560113,1.9611978919,1.1020797101|H,-1.0373098103,1.3917483549,-0 .9010472055|H,-1.5538236116,2.7725436462,1.0274889646|H,-0.3472426423, 1.8275567842,2.064243918||Version=IA32W-G09RevB.01|State=1-A|HF=-155.9 864856|RMSD=2.126e-010|RMSF=2.250e-008|Dipole=0.,0.,-0.0474187|Quadrup ole=-0.9134014,-0.275572,1.1889733,-1.7175187,0.,0.|PG=C02 [X(C4H6)]|| @ LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890 Job cpu time: 0 days 0 hours 4 minutes 9.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 13 21:46:06 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,6=9,98=1/2; 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; 7/8=1,10=1,25=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: F:\CompPHYS\Diels-Alder\Butadiene\JG_Butadiene_Opt_DFT631g(d)_keywords.chk Charge = 0 Multiplicity = 1 C,0,0.3752411123,0.0388761186,0.0539543633 C,0,0.6536318613,-0.7468036519,1.1020797101 H,0,0.8553856603,-0.1773541149,-0.9010472055 H,0,1.3718994616,-1.5581494062,1.0274889646 H,0,0.1653184923,-0.6131625442,2.064243918 C,0,-0.5571652623,1.1755181214,0.0539543633 C,0,-0.8355560113,1.9611978919,1.1020797101 H,0,-1.0373098103,1.3917483549,-0.9010472055 H,0,-1.5538236116,2.7725436462,1.0274889646 H,0,-0.3472426423,1.8275567842,2.064243918 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3392 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0906 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4701 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0862 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0872 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.3392 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0906 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.0862 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.0872 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.5243 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 125.8345 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 115.6281 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 121.4646 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 121.8135 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 116.718 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 125.8345 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 115.6281 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 118.5243 calculate D2E/DX2 analytically ! ! A10 A(6,7,9) 121.4646 calculate D2E/DX2 analytically ! ! A11 A(6,7,10) 121.8135 calculate D2E/DX2 analytically ! ! A12 A(9,7,10) 116.718 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 2.6061 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -176.6522 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,4) -178.7696 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,5) 1.9721 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 30.226 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -151.1145 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -151.1145 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 27.5449 calculate D2E/DX2 analytically ! ! D9 D(1,6,7,9) -178.7696 calculate D2E/DX2 analytically ! ! D10 D(1,6,7,10) 1.9721 calculate D2E/DX2 analytically ! ! D11 D(8,6,7,9) 2.6061 calculate D2E/DX2 analytically ! ! D12 D(8,6,7,10) -176.6522 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.375241 0.038876 0.053954 2 6 0 0.653632 -0.746804 1.102080 3 1 0 0.855386 -0.177354 -0.901047 4 1 0 1.371899 -1.558149 1.027489 5 1 0 0.165318 -0.613163 2.064244 6 6 0 -0.557165 1.175518 0.053954 7 6 0 -0.835556 1.961198 1.102080 8 1 0 -1.037310 1.391748 -0.901047 9 1 0 -1.553824 2.772544 1.027489 10 1 0 -0.347243 1.827557 2.064244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339164 0.000000 3 H 1.090561 2.092246 0.000000 4 H 2.119337 1.086165 2.427475 0.000000 5 H 2.123790 1.087230 3.075561 1.850324 0.000000 6 C 1.470149 2.501983 2.176601 3.484537 2.786149 7 C 2.501983 3.090462 3.383076 4.155025 2.924866 8 H 2.176601 3.383076 2.458532 4.269126 3.776100 9 H 3.484537 4.155025 4.269126 5.226352 3.936155 10 H 2.786149 2.924866 3.776100 3.936155 2.493959 6 7 8 9 10 6 C 0.000000 7 C 1.339164 0.000000 8 H 1.090561 2.092246 0.000000 9 H 2.119337 1.086165 2.427475 0.000000 10 H 2.123790 1.087230 3.075561 1.850324 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 0.091586 0.729346 0.554505 2 6 0 -0.091586 1.542514 -0.493620 3 1 0 0.382617 1.168203 1.509507 4 1 0 0.083762 2.611833 -0.419030 5 1 0 -0.433545 1.169186 -1.455785 6 6 0 -0.091586 -0.729346 0.554505 7 6 0 0.091586 -1.542514 -0.493620 8 1 0 -0.382617 -1.168203 1.509507 9 1 0 -0.083762 -2.611833 -0.419030 10 1 0 0.433545 -1.169186 -1.455785 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5032794 5.6017490 4.5289747 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 262144 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 104.6061842013 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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 checkpoint file: F:\CompPHYS\Diels-Alder\Butadiene\JG_Butadiene_Opt_DFT631g(d)_keywords.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (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) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4602715. SCF Done: E(RB3LYP) = -155.986485605 A.U. after 1 cycles Convg = 0.8562D-10 -V/T = 2.0103 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 72 NOA= 15 NOB= 15 NVA= 57 NVB= 57 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=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=4277028. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. 18 vectors produced by pass 0 Test12= 4.75D-15 5.56D-09 XBig12= 7.11D+01 7.30D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 4.75D-15 5.56D-09 XBig12= 1.02D+01 1.10D+00. 18 vectors produced by pass 2 Test12= 4.75D-15 5.56D-09 XBig12= 2.10D-01 1.03D-01. 18 vectors produced by pass 3 Test12= 4.75D-15 5.56D-09 XBig12= 9.03D-04 5.98D-03. 18 vectors produced by pass 4 Test12= 4.75D-15 5.56D-09 XBig12= 2.24D-06 3.09D-04. 13 vectors produced by pass 5 Test12= 4.75D-15 5.56D-09 XBig12= 2.17D-09 8.65D-06. 4 vectors produced by pass 6 Test12= 4.75D-15 5.56D-09 XBig12= 1.88D-12 2.49D-07. Inverted reduced A of dimension 107 with in-core refinement. Isotropic polarizability for W= 0.000000 41.12 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) (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) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19208 -10.19177 -10.18237 -10.18237 -0.79920 Alpha occ. eigenvalues -- -0.72405 -0.61593 -0.52766 -0.48633 -0.43322 Alpha occ. eigenvalues -- -0.42101 -0.36647 -0.34622 -0.30649 -0.23114 Alpha virt. eigenvalues -- -0.02281 0.07818 0.10961 0.12612 0.15054 Alpha virt. eigenvalues -- 0.17867 0.19165 0.21234 0.31481 0.33947 Alpha virt. eigenvalues -- 0.40632 0.47807 0.53659 0.53662 0.57680 Alpha virt. eigenvalues -- 0.58842 0.63462 0.65093 0.67631 0.68811 Alpha virt. eigenvalues -- 0.68899 0.83961 0.85450 0.87350 0.89351 Alpha virt. eigenvalues -- 0.93732 0.95491 0.96273 0.97043 1.08783 Alpha virt. eigenvalues -- 1.16192 1.23236 1.26392 1.50606 1.50683 Alpha virt. eigenvalues -- 1.51659 1.65532 1.75900 1.78411 1.90264 Alpha virt. eigenvalues -- 1.96173 2.00442 2.10574 2.12786 2.21911 Alpha virt. eigenvalues -- 2.25631 2.33130 2.48123 2.51925 2.58977 Alpha virt. eigenvalues -- 2.67196 2.84731 3.04563 4.08053 4.13621 Alpha virt. eigenvalues -- 4.21515 4.45698 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.771731 0.662805 0.362340 -0.023071 -0.033870 0.436630 2 C 0.662805 5.035353 -0.052236 0.363233 0.367126 -0.039504 3 H 0.362340 -0.052236 0.606080 -0.007754 0.006015 -0.045739 4 H -0.023071 0.363233 -0.007754 0.562600 -0.042033 0.004693 5 H -0.033870 0.367126 0.006015 -0.042033 0.563164 -0.011230 6 C 0.436630 -0.039504 -0.045739 0.004693 -0.011230 4.771731 7 C -0.039504 -0.016998 0.005279 0.000122 0.005619 0.662805 8 H -0.045739 0.005279 -0.004014 -0.000172 0.000079 0.362340 9 H 0.004693 0.000122 -0.000172 0.000002 -0.000117 -0.023071 10 H -0.011230 0.005619 0.000079 -0.000117 0.002283 -0.033870 7 8 9 10 1 C -0.039504 -0.045739 0.004693 -0.011230 2 C -0.016998 0.005279 0.000122 0.005619 3 H 0.005279 -0.004014 -0.000172 0.000079 4 H 0.000122 -0.000172 0.000002 -0.000117 5 H 0.005619 0.000079 -0.000117 0.002283 6 C 0.662805 0.362340 -0.023071 -0.033870 7 C 5.035353 -0.052236 0.363233 0.367126 8 H -0.052236 0.606080 -0.007754 0.006015 9 H 0.363233 -0.007754 0.562600 -0.042033 10 H 0.367126 0.006015 -0.042033 0.563164 Mulliken atomic charges: 1 1 C -0.084785 2 C -0.330801 3 H 0.130123 4 H 0.142497 5 H 0.142966 6 C -0.084785 7 C -0.330801 8 H 0.130123 9 H 0.142497 10 H 0.142966 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.045338 2 C -0.045338 6 C 0.045338 7 C -0.045338 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.057867 2 C -0.106287 3 H -0.005010 4 H 0.025424 5 H 0.028006 6 C 0.057867 7 C -0.106287 8 H -0.005010 9 H 0.025424 10 H 0.028006 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.052857 2 C -0.052857 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.052857 7 C -0.052857 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 306.8138 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1205 Tot= 0.1205 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.4521 YY= -22.9145 ZZ= -22.7844 XY= 0.6109 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0684 YY= 1.4692 ZZ= 1.5992 XY= 0.6109 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.6257 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1038 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3477 XYZ= 1.5599 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -32.8864 YYYY= -263.8394 ZZZZ= -93.0573 XXXY= 2.0071 XXXZ= 0.0000 YYYX= 6.2250 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -58.6063 XXZZ= -22.0242 YYZZ= -63.4039 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.6785 N-N= 1.046061842013D+02 E-N=-5.696701558739D+02 KE= 1.543939164194D+02 Symmetry A KE= 7.843308084209D+01 Symmetry B KE= 7.596083557729D+01 Exact polarizability: 17.977 0.249 60.693 0.000 0.000 44.678 Approx polarizability: 25.005 -1.648 87.263 0.000 0.000 70.238 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.5084 -0.0011 -0.0006 0.0003 3.1707 7.3963 Low frequencies --- 155.4761 275.5562 478.9362 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 -- 155.4761 275.5562 478.9362 Red. masses -- 1.5219 2.5173 1.3417 Frc consts -- 0.0217 0.1126 0.1813 IR Inten -- 0.1276 0.0016 10.4122 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.02 -0.03 -0.02 0.01 -0.10 -0.08 -0.05 -0.06 2 6 -0.08 0.01 0.03 -0.01 0.23 0.07 0.04 0.04 -0.02 3 1 0.47 -0.07 -0.10 -0.07 -0.11 -0.03 0.28 -0.09 -0.15 4 1 0.11 -0.02 -0.04 -0.05 0.22 0.37 0.48 -0.04 0.03 5 1 -0.45 0.04 0.15 0.06 0.47 -0.05 -0.28 0.25 0.01 6 6 -0.12 0.02 -0.03 0.02 -0.01 -0.10 -0.08 -0.05 0.06 7 6 0.08 -0.01 0.03 0.01 -0.23 0.07 0.04 0.04 0.02 8 1 -0.47 0.07 -0.10 0.07 0.11 -0.03 0.28 -0.09 0.15 9 1 -0.11 0.02 -0.04 0.05 -0.22 0.37 0.48 -0.04 -0.03 10 1 0.45 -0.04 0.15 -0.06 -0.47 -0.05 -0.28 0.25 -0.01 4 5 6 B A A Frequencies -- 613.7242 757.4688 892.4066 Red. masses -- 1.7482 1.6654 2.0713 Frc consts -- 0.3880 0.5630 0.9719 IR Inten -- 5.1696 2.7725 0.4089 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 0.14 0.16 -0.03 -0.03 0.03 0.16 0.06 2 6 0.02 -0.05 0.04 0.00 -0.02 0.02 0.00 0.14 -0.03 3 1 0.19 -0.05 0.12 -0.11 -0.06 0.07 0.09 0.11 0.06 4 1 0.27 -0.07 -0.37 -0.58 0.06 0.10 -0.09 0.19 -0.53 5 1 -0.19 -0.34 0.22 0.28 -0.14 -0.04 0.09 -0.29 0.10 6 6 -0.05 0.09 -0.14 -0.16 0.03 -0.03 -0.03 -0.16 0.06 7 6 0.02 -0.05 -0.04 0.00 0.02 0.02 0.00 -0.14 -0.03 8 1 0.19 -0.05 -0.12 0.11 0.06 0.07 -0.09 -0.11 0.06 9 1 0.27 -0.07 0.37 0.58 -0.06 0.10 0.09 -0.19 -0.53 10 1 -0.19 -0.34 -0.22 -0.28 0.14 -0.04 -0.09 0.29 0.10 7 8 9 A B A Frequencies -- 934.3954 935.2765 1025.6713 Red. masses -- 1.3986 1.3600 1.1107 Frc consts -- 0.7194 0.7009 0.6884 IR Inten -- 3.7974 69.9457 1.1466 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.02 -0.04 0.00 0.01 -0.05 0.03 0.02 2 6 -0.12 0.00 0.04 0.11 -0.02 -0.03 0.00 -0.02 -0.01 3 1 -0.03 -0.01 0.00 0.04 -0.01 -0.01 0.55 0.05 -0.17 4 1 0.45 -0.08 -0.09 -0.48 0.07 0.12 -0.18 0.00 0.15 5 1 0.48 -0.05 -0.15 -0.46 0.06 0.14 0.29 0.05 -0.14 6 6 -0.05 0.02 -0.02 -0.04 0.00 -0.01 0.05 -0.03 0.02 7 6 0.12 0.00 0.04 0.11 -0.02 0.03 0.00 0.02 -0.01 8 1 0.03 0.01 0.00 0.04 -0.01 0.01 -0.55 -0.05 -0.17 9 1 -0.45 0.08 -0.09 -0.48 0.07 -0.12 0.18 0.00 0.15 10 1 -0.48 0.05 -0.15 -0.46 0.06 -0.14 -0.29 -0.05 -0.14 10 11 12 B A B Frequencies -- 1037.2890 1076.3854 1115.0417 Red. masses -- 1.0856 1.4669 1.5895 Frc consts -- 0.6882 1.0013 1.1644 IR Inten -- 25.2082 0.0206 6.0349 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.01 0.08 0.08 0.06 0.00 0.08 0.07 2 6 0.00 -0.01 0.00 -0.02 -0.02 -0.06 -0.02 -0.12 -0.01 3 1 -0.54 0.10 0.12 -0.15 0.51 -0.06 0.08 0.30 -0.05 4 1 0.23 -0.04 -0.04 0.06 -0.04 0.22 0.12 -0.17 0.46 5 1 -0.34 0.07 0.09 -0.08 0.32 -0.17 -0.01 0.30 -0.17 6 6 0.06 -0.01 0.01 -0.08 -0.08 0.06 0.00 0.08 -0.07 7 6 0.00 -0.01 0.00 0.02 0.02 -0.06 -0.02 -0.12 0.01 8 1 -0.54 0.10 -0.12 0.15 -0.51 -0.06 0.08 0.30 0.05 9 1 0.23 -0.04 0.04 -0.06 0.04 0.22 0.12 -0.17 -0.46 10 1 -0.34 0.07 -0.09 0.08 -0.32 -0.17 -0.01 0.30 0.17 13 14 15 B A B Frequencies -- 1324.0010 1358.5124 1458.0248 Red. masses -- 1.2774 1.2937 1.1604 Frc consts -- 1.3193 1.4067 1.4534 IR Inten -- 0.3576 0.1239 1.2668 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.06 0.02 0.03 0.07 0.00 -0.05 0.06 2 6 0.02 0.00 0.09 -0.02 -0.01 -0.08 0.01 -0.01 0.03 3 1 0.00 0.52 -0.32 0.03 -0.51 0.33 0.02 0.26 -0.09 4 1 0.02 -0.01 0.05 -0.01 0.00 -0.04 -0.12 0.06 -0.46 5 1 0.02 -0.27 0.20 -0.02 0.29 -0.20 0.02 0.40 -0.15 6 6 -0.03 -0.02 0.06 -0.02 -0.03 0.07 0.00 -0.05 -0.06 7 6 0.02 0.00 -0.09 0.02 0.01 -0.08 0.01 -0.01 -0.03 8 1 0.00 0.52 0.32 -0.03 0.51 0.33 0.02 0.26 0.09 9 1 0.02 -0.01 -0.05 0.01 0.00 -0.04 -0.12 0.06 0.46 10 1 0.02 -0.27 -0.20 0.02 -0.29 -0.20 0.02 0.40 0.15 16 17 18 A A B Frequencies -- 1485.8202 1695.7274 1720.1902 Red. masses -- 1.2731 4.7484 3.7016 Frc consts -- 1.6559 8.0446 6.4534 IR Inten -- 6.5073 1.6718 2.0598 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.03 0.02 -0.26 0.17 -0.02 0.16 -0.20 2 6 0.01 0.00 0.03 -0.03 0.18 -0.20 0.03 -0.15 0.18 3 1 0.01 0.16 -0.10 0.07 0.18 -0.02 -0.06 -0.38 0.03 4 1 -0.14 0.07 -0.51 0.07 0.15 0.29 -0.12 -0.12 -0.29 5 1 0.02 0.39 -0.14 -0.01 -0.43 0.00 0.06 0.34 0.01 6 6 0.00 0.10 0.03 -0.02 0.26 0.17 -0.02 0.16 0.20 7 6 -0.01 0.00 0.03 0.03 -0.18 -0.20 0.03 -0.15 -0.18 8 1 -0.01 -0.16 -0.10 -0.07 -0.18 -0.02 -0.06 -0.38 -0.03 9 1 0.14 -0.07 -0.51 -0.07 -0.15 0.29 -0.12 -0.12 0.29 10 1 -0.02 -0.39 -0.14 0.01 0.43 0.00 0.06 0.34 -0.01 19 20 21 B A B Frequencies -- 3140.9855 3153.8460 3164.6856 Red. masses -- 1.0843 1.0791 1.0626 Frc consts -- 6.3028 6.3241 6.2702 IR Inten -- 12.6067 35.8918 6.5805 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.05 -0.01 -0.02 -0.05 0.00 0.00 -0.01 2 6 0.00 0.01 0.00 0.00 0.01 -0.01 0.01 -0.02 0.04 3 1 0.19 0.28 0.61 0.17 0.26 0.55 0.02 0.03 0.08 4 1 -0.02 -0.11 -0.01 -0.04 -0.24 -0.02 0.07 0.44 0.04 5 1 0.01 0.01 0.02 0.06 0.07 0.16 -0.17 -0.19 -0.47 6 6 -0.02 -0.02 0.05 0.01 0.02 -0.05 0.00 0.00 0.01 7 6 0.00 0.01 0.00 0.00 -0.01 -0.01 0.01 -0.02 -0.04 8 1 0.19 0.28 -0.61 -0.17 -0.26 0.55 0.02 0.03 -0.08 9 1 -0.02 -0.11 0.01 0.04 0.24 -0.02 0.07 0.44 -0.04 10 1 0.01 0.01 -0.02 -0.06 -0.07 0.16 -0.17 -0.19 0.47 22 23 24 A B A Frequencies -- 3168.8626 3244.9734 3247.2652 Red. masses -- 1.0697 1.1162 1.1165 Frc consts -- 6.3290 6.9251 6.9368 IR Inten -- 0.1469 23.0793 8.7624 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 2 6 -0.01 0.02 -0.04 -0.02 -0.06 -0.04 -0.02 -0.06 -0.04 3 1 -0.08 -0.12 -0.25 0.02 0.03 0.06 0.02 0.03 0.06 4 1 -0.07 -0.40 -0.04 0.09 0.53 0.03 0.08 0.52 0.03 5 1 0.16 0.18 0.44 0.14 0.15 0.40 0.15 0.15 0.41 6 6 -0.01 -0.01 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 7 6 0.01 -0.02 -0.04 -0.02 -0.06 0.04 0.02 0.06 -0.04 8 1 0.08 0.12 -0.25 0.02 0.03 -0.06 -0.02 -0.03 0.06 9 1 0.07 0.40 -0.04 0.09 0.53 -0.03 -0.08 -0.52 0.03 10 1 -0.16 -0.18 0.44 0.14 0.15 -0.40 -0.15 -0.15 0.41 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 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 -- 83.92865 322.17459 398.48781 X -0.01666 0.00000 0.99986 Y 0.99986 0.00000 0.01666 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.03199 0.26884 0.21736 Rotational constants (GHZ): 21.50328 5.60175 4.52897 Zero-point vibrational energy 224063.7 (Joules/Mol) 53.55250 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.70 396.46 689.08 883.01 1089.83 (Kelvin) 1283.97 1344.38 1345.65 1475.71 1492.43 1548.68 1604.29 1904.94 1954.59 2097.77 2137.76 2439.77 2474.97 4519.17 4537.68 4553.27 4559.28 4668.79 4672.08 Zero-point correction= 0.085341 (Hartree/Particle) Thermal correction to Energy= 0.090044 Thermal correction to Enthalpy= 0.090988 Thermal correction to Gibbs Free Energy= 0.059292 Sum of electronic and zero-point Energies= -155.901144 Sum of electronic and thermal Energies= -155.896441 Sum of electronic and thermal Enthalpies= -155.895497 Sum of electronic and thermal Free Energies= -155.927193 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.504 15.771 66.710 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 22.515 Vibrational 54.726 9.809 6.311 Vibration 1 0.620 1.897 2.604 Vibration 2 0.677 1.719 1.561 Vibration 3 0.835 1.297 0.713 Vibration 4 0.973 1.003 0.427 Q Log10(Q) Ln(Q) Total Bot 0.533864D-27 -27.272569 -62.797411 Total V=0 0.958610D+12 11.981642 27.588751 Vib (Bot) 0.183990D-38 -38.735206 -89.191107 Vib (Bot) 1 0.130208D+01 0.114639 0.263967 Vib (Bot) 2 0.699348D+00 -0.155307 -0.357607 Vib (Bot) 3 0.349523D+00 -0.456525 -1.051187 Vib (Bot) 4 0.239861D+00 -0.620041 -1.427696 Vib (V=0) 0.330374D+01 0.519005 1.195054 Vib (V=0) 1 0.189479D+01 0.277560 0.639105 Vib (V=0) 2 0.135970D+01 0.133444 0.307266 Vib (V=0) 3 0.111005D+01 0.045344 0.104409 Vib (V=0) 4 0.105456D+01 0.023070 0.053121 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.185791D+05 4.269025 9.829793 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000003 -0.000000026 0.000000002 2 6 0.000000043 -0.000000040 0.000000031 3 1 0.000000002 0.000000010 -0.000000020 4 1 -0.000000013 0.000000004 -0.000000019 5 1 0.000000006 0.000000038 0.000000006 6 6 0.000000003 0.000000026 0.000000002 7 6 -0.000000043 0.000000040 0.000000031 8 1 -0.000000002 -0.000000010 -0.000000020 9 1 0.000000013 -0.000000004 -0.000000019 10 1 -0.000000006 -0.000000038 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000043 RMS 0.000000023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000034 RMS 0.000000020 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00338 0.02389 0.02396 0.03016 0.03069 Eigenvalues --- 0.03936 0.03996 0.10657 0.10910 0.11306 Eigenvalues --- 0.11317 0.13373 0.13675 0.17350 0.17386 Eigenvalues --- 0.34363 0.35191 0.35369 0.36149 0.36360 Eigenvalues --- 0.36538 0.36644 0.61624 0.62929 Angle between quadratic step and forces= 56.40 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.33D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53065 0.00000 0.00000 0.00000 0.00000 2.53065 R2 2.06086 0.00000 0.00000 0.00000 0.00000 2.06086 R3 2.77818 0.00000 0.00000 0.00000 0.00000 2.77818 R4 2.05255 0.00000 0.00000 0.00000 0.00000 2.05255 R5 2.05457 0.00000 0.00000 0.00000 0.00000 2.05457 R6 2.53065 0.00000 0.00000 0.00000 0.00000 2.53065 R7 2.06086 0.00000 0.00000 0.00000 0.00000 2.06086 R8 2.05255 0.00000 0.00000 0.00000 0.00000 2.05255 R9 2.05457 0.00000 0.00000 0.00000 0.00000 2.05457 A1 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A2 2.19623 0.00000 0.00000 0.00000 0.00000 2.19623 A3 2.01809 0.00000 0.00000 0.00000 0.00000 2.01809 A4 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A5 2.12605 0.00000 0.00000 0.00000 0.00000 2.12605 A6 2.03711 0.00000 0.00000 0.00000 0.00000 2.03711 A7 2.19623 0.00000 0.00000 0.00000 0.00000 2.19623 A8 2.01809 0.00000 0.00000 0.00000 0.00000 2.01809 A9 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A10 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A11 2.12605 0.00000 0.00000 0.00000 0.00000 2.12605 A12 2.03711 0.00000 0.00000 0.00000 0.00000 2.03711 D1 0.04548 0.00000 0.00000 0.00000 0.00000 0.04548 D2 -3.08316 0.00000 0.00000 0.00000 0.00000 -3.08316 D3 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D4 0.03442 0.00000 0.00000 0.00000 0.00000 0.03442 D5 0.52754 0.00000 0.00000 -0.00001 -0.00001 0.52754 D6 -2.63745 0.00000 0.00000 -0.00001 -0.00001 -2.63745 D7 -2.63745 0.00000 0.00000 -0.00001 -0.00001 -2.63745 D8 0.48075 0.00000 0.00000 -0.00001 -0.00001 0.48074 D9 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D10 0.03442 0.00000 0.00000 0.00000 0.00000 0.03442 D11 0.04548 0.00000 0.00000 0.00000 0.00000 0.04548 D12 -3.08316 0.00000 0.00000 0.00000 0.00000 -3.08316 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000011 0.000060 YES RMS Displacement 0.000005 0.000040 YES Predicted change in Energy=-5.156021D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3392 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0906 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4701 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0862 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0872 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3392 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0906 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0862 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.5243 -DE/DX = 0.0 ! ! A2 A(2,1,6) 125.8345 -DE/DX = 0.0 ! ! A3 A(3,1,6) 115.6281 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.4646 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.8135 -DE/DX = 0.0 ! ! A6 A(4,2,5) 116.718 -DE/DX = 0.0 ! ! A7 A(1,6,7) 125.8345 -DE/DX = 0.0 ! ! A8 A(1,6,8) 115.6281 -DE/DX = 0.0 ! ! A9 A(7,6,8) 118.5243 -DE/DX = 0.0 ! ! A10 A(6,7,9) 121.4646 -DE/DX = 0.0 ! ! A11 A(6,7,10) 121.8135 -DE/DX = 0.0 ! ! A12 A(9,7,10) 116.718 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 2.6061 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -176.6522 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) -178.7696 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 1.9721 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 30.226 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -151.1145 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -151.1145 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 27.5449 -DE/DX = 0.0 ! ! D9 D(1,6,7,9) -178.7696 -DE/DX = 0.0 ! ! D10 D(1,6,7,10) 1.9721 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 2.6061 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 13 21:47:42 2014.