Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 476. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-Oct-2013 ****************************************** %chk=H:\Y3C Physical\DAlder\but_dft631gd_opt.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.52754 -0.49913 0. C 0.73907 0.55984 0. H 2.5956 -0.39722 0. H 1.14883 -1.50329 0. H 1.18906 1.53624 0. C -0.73907 0.55984 0. C -1.52754 -0.49913 0. H -1.18906 1.53624 0. H -2.5956 -0.39722 0. H -1.14883 -1.50329 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3203 estimate D2E/DX2 ! ! R2 R(1,3) 1.0729 estimate D2E/DX2 ! ! R3 R(1,4) 1.0732 estimate D2E/DX2 ! ! R4 R(2,5) 1.0751 estimate D2E/DX2 ! ! R5 R(2,6) 1.4781 estimate D2E/DX2 ! ! R6 R(6,7) 1.3203 estimate D2E/DX2 ! ! R7 R(6,8) 1.0751 estimate D2E/DX2 ! ! R8 R(7,9) 1.0729 estimate D2E/DX2 ! ! R9 R(7,10) 1.0732 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.2199 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.6663 estimate D2E/DX2 ! ! A3 A(3,1,4) 116.1138 estimate D2E/DX2 ! ! A4 A(1,2,5) 118.5865 estimate D2E/DX2 ! ! A5 A(1,2,6) 126.6701 estimate D2E/DX2 ! ! A6 A(5,2,6) 114.7434 estimate D2E/DX2 ! ! A7 A(2,6,7) 126.6701 estimate D2E/DX2 ! ! A8 A(2,6,8) 114.7434 estimate D2E/DX2 ! ! A9 A(7,6,8) 118.5865 estimate D2E/DX2 ! ! A10 A(6,7,9) 121.2199 estimate D2E/DX2 ! ! A11 A(6,7,10) 122.6663 estimate D2E/DX2 ! ! A12 A(9,7,10) 116.1138 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 180.0 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 180.0 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 0.0002 estimate D2E/DX2 ! ! D6 D(1,2,6,8) -179.9998 estimate D2E/DX2 ! ! D7 D(5,2,6,7) -179.9998 estimate D2E/DX2 ! ! D8 D(5,2,6,8) 0.0002 estimate D2E/DX2 ! ! D9 D(2,6,7,9) -179.9999 estimate D2E/DX2 ! ! D10 D(2,6,7,10) -0.0001 estimate D2E/DX2 ! ! D11 D(8,6,7,9) 0.0001 estimate D2E/DX2 ! ! D12 D(8,6,7,10) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.527537 -0.499128 -0.000002 2 6 0 0.739066 0.559839 0.000000 3 1 0 2.595596 -0.397222 -0.000002 4 1 0 1.148826 -1.503287 -0.000004 5 1 0 1.189057 1.536241 0.000002 6 6 0 -0.739066 0.559839 0.000000 7 6 0 -1.527537 -0.499128 0.000002 8 1 0 -1.189057 1.536241 -0.000001 9 1 0 -2.595596 -0.397222 0.000001 10 1 0 -1.148826 -1.503287 0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320264 0.000000 3 H 1.072910 2.088700 0.000000 4 H 1.073200 2.103424 1.821132 0.000000 5 H 2.063322 1.075106 2.390948 3.039794 0.000000 6 C 2.501779 1.478132 3.469285 2.796538 2.161254 7 C 3.055074 2.501779 4.124392 2.858541 3.394497 8 H 3.394497 2.161254 4.249927 3.834635 2.378114 9 H 4.124392 3.469285 5.191192 3.904366 4.249927 10 H 2.858541 2.796538 3.904366 2.297652 3.834635 6 7 8 9 10 6 C 0.000000 7 C 1.320264 0.000000 8 H 1.075106 2.063322 0.000000 9 H 2.088700 1.072910 2.390948 0.000000 10 H 2.103424 1.073200 3.039794 1.821132 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 0.000002 1.527537 -0.499128 2 6 0 0.000002 0.739066 0.559839 3 1 0 0.000005 2.595596 -0.397222 4 1 0 -0.000001 1.148826 -1.503287 5 1 0 0.000005 1.189057 1.536241 6 6 0 -0.000002 -0.739066 0.559839 7 6 0 -0.000002 -1.527537 -0.499128 8 1 0 -0.000005 -1.189057 1.536241 9 1 0 -0.000005 -2.595596 -0.397222 10 1 0 0.000001 -1.148826 -1.503287 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8573895 5.7299285 4.5398135 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 36 symmetry adapted cartesian basis functions of B symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 36 symmetry adapted basis functions of B symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.4845345878 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.88D-03 NBF= 36 36 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 36 36 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5223762. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.984278446 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0089 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18723 -10.18693 -10.17677 -10.17677 -0.80215 Alpha occ. eigenvalues -- -0.72982 -0.61879 -0.52949 -0.49157 -0.43959 Alpha occ. eigenvalues -- -0.41901 -0.36269 -0.34538 -0.31899 -0.23010 Alpha virt. eigenvalues -- -0.02526 0.10006 0.10577 0.11890 0.15661 Alpha virt. eigenvalues -- 0.19824 0.20587 0.21389 0.31347 0.34189 Alpha virt. eigenvalues -- 0.43754 0.46350 0.52565 0.53723 0.58742 Alpha virt. eigenvalues -- 0.59517 0.62658 0.64365 0.68856 0.69485 Alpha virt. eigenvalues -- 0.69973 0.84064 0.86864 0.89112 0.90489 Alpha virt. eigenvalues -- 0.94725 0.96121 1.00006 1.05923 1.08516 Alpha virt. eigenvalues -- 1.19099 1.24764 1.34522 1.45556 1.49094 Alpha virt. eigenvalues -- 1.52407 1.65276 1.75743 1.77602 1.89760 Alpha virt. eigenvalues -- 1.98314 2.02255 2.12124 2.17013 2.24249 Alpha virt. eigenvalues -- 2.27657 2.29996 2.55965 2.56342 2.57974 Alpha virt. eigenvalues -- 2.64806 2.88284 3.10459 4.07874 4.15984 Alpha virt. eigenvalues -- 4.20230 4.48695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.047960 0.664403 0.365742 0.365433 -0.060519 -0.037735 2 C 0.664403 4.740404 -0.020076 -0.030531 0.366044 0.446951 3 H 0.365742 -0.020076 0.560322 -0.044956 -0.009152 0.004836 4 H 0.365433 -0.030531 -0.044956 0.567724 0.006621 -0.014287 5 H -0.060519 0.366044 -0.009152 0.006621 0.616145 -0.044863 6 C -0.037735 0.446951 0.004836 -0.014287 -0.044863 4.740404 7 C -0.023450 -0.037735 0.000100 0.005826 0.007016 0.664403 8 H 0.007016 -0.044863 -0.000185 0.000031 -0.007058 0.366044 9 H 0.000100 0.004836 0.000002 -0.000123 -0.000185 -0.020076 10 H 0.005826 -0.014287 -0.000123 0.003751 0.000031 -0.030531 7 8 9 10 1 C -0.023450 0.007016 0.000100 0.005826 2 C -0.037735 -0.044863 0.004836 -0.014287 3 H 0.000100 -0.000185 0.000002 -0.000123 4 H 0.005826 0.000031 -0.000123 0.003751 5 H 0.007016 -0.007058 -0.000185 0.000031 6 C 0.664403 0.366044 -0.020076 -0.030531 7 C 5.047960 -0.060519 0.365742 0.365433 8 H -0.060519 0.616145 -0.009152 0.006621 9 H 0.365742 -0.009152 0.560322 -0.044956 10 H 0.365433 0.006621 -0.044956 0.567724 Mulliken charges: 1 1 C -0.334777 2 C -0.075146 3 H 0.143490 4 H 0.140512 5 H 0.125920 6 C -0.075146 7 C -0.334777 8 H 0.125920 9 H 0.143490 10 H 0.140512 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050774 2 C 0.050774 6 C 0.050774 7 C -0.050774 Electronic spatial extent (au): = 303.4682 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0922 Tot= 0.0922 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.7077 YY= -22.7655 ZZ= -22.4259 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4080 YY= 1.5342 ZZ= 1.8738 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.3471 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0937 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.5697 YYYY= -259.5224 ZZZZ= -93.8062 XXXY= -0.0002 XXXZ= 0.0000 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -57.6624 XXZZ= -22.5332 YYZZ= -62.7047 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 1.054845345878D+02 E-N=-5.715957825305D+02 KE= 1.546158895253D+02 Symmetry A KE= 7.849748798274D+01 Symmetry B KE= 7.611840154253D+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 0.009082215 -0.009310759 -0.000000033 2 6 -0.020033660 0.008907382 0.000000035 3 1 0.009651630 0.000756028 0.000000023 4 1 -0.003622480 -0.009562364 -0.000000037 5 1 0.004502533 0.009209713 -0.000000004 6 6 0.020033660 0.008907382 -0.000000035 7 6 -0.009082215 -0.009310759 0.000000033 8 1 -0.004502533 0.009209713 0.000000004 9 1 -0.009651630 0.000756028 -0.000000023 10 1 0.003622480 -0.009562364 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.020033660 RMS 0.007971801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023556102 RMS 0.007232632 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 --- 0.01055 0.02135 0.02135 0.03144 0.03144 Eigenvalues --- 0.03144 0.03144 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34784 0.36592 0.36592 0.36829 0.36829 Eigenvalues --- 0.36865 0.36865 0.61866 0.61866 RFO step: Lambda=-3.46333007D-03 EMin= 1.05521916D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02490684 RMS(Int)= 0.00004264 Iteration 2 RMS(Cart)= 0.00015342 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.22D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49494 0.02356 0.00000 0.03786 0.03786 2.53280 R2 2.02751 0.00968 0.00000 0.02601 0.02601 2.05352 R3 2.02805 0.01023 0.00000 0.02751 0.02751 2.05556 R4 2.03166 0.01025 0.00000 0.02775 0.02775 2.05940 R5 2.79326 -0.00042 0.00000 -0.00119 -0.00119 2.79207 R6 2.49494 0.02356 0.00000 0.03786 0.03786 2.53280 R7 2.03166 0.01025 0.00000 0.02775 0.02775 2.05940 R8 2.02751 0.00968 0.00000 0.02601 0.02601 2.05352 R9 2.02805 0.01023 0.00000 0.02751 0.02751 2.05556 A1 2.11569 0.00023 0.00000 0.00142 0.00142 2.11711 A2 2.14093 -0.00013 0.00000 -0.00080 -0.00080 2.14013 A3 2.02657 -0.00010 0.00000 -0.00062 -0.00062 2.02595 A4 2.06972 -0.00112 0.00000 -0.00540 -0.00540 2.06432 A5 2.21081 0.00176 0.00000 0.00789 0.00789 2.21870 A6 2.00265 -0.00064 0.00000 -0.00249 -0.00249 2.00016 A7 2.21081 0.00176 0.00000 0.00789 0.00789 2.21870 A8 2.00265 -0.00064 0.00000 -0.00249 -0.00249 2.00016 A9 2.06972 -0.00112 0.00000 -0.00540 -0.00540 2.06432 A10 2.11569 0.00023 0.00000 0.00142 0.00142 2.11711 A11 2.14093 -0.00013 0.00000 -0.00080 -0.00080 2.14013 A12 2.02657 -0.00010 0.00000 -0.00062 -0.00062 2.02595 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.023556 0.000450 NO RMS Force 0.007233 0.000300 NO Maximum Displacement 0.062586 0.001800 NO RMS Displacement 0.024991 0.001200 NO Predicted change in Energy=-1.744611D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.547643 -0.504309 -0.000002 2 6 0 0.738750 0.564382 0.000000 3 1 0 2.628715 -0.394098 -0.000002 4 1 0 1.171018 -1.524781 -0.000005 5 1 0 1.192422 1.555250 0.000002 6 6 0 -0.738750 0.564382 0.000000 7 6 0 -1.547643 -0.504309 0.000002 8 1 0 -1.192422 1.555250 -0.000002 9 1 0 -2.628715 -0.394098 0.000002 10 1 0 -1.171018 -1.524781 0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340301 0.000000 3 H 1.086675 2.119116 0.000000 4 H 1.087755 2.133414 1.844811 0.000000 5 H 2.089967 1.089788 2.421342 3.080105 0.000000 6 C 2.523825 1.477500 3.501215 2.830515 2.170540 7 C 3.095287 2.523825 4.177813 2.903874 3.427789 8 H 3.427789 2.170540 4.289644 3.882324 2.384845 9 H 4.177813 3.501215 5.257431 3.964393 4.289644 10 H 2.903874 2.830515 3.964393 2.342035 3.882324 6 7 8 9 10 6 C 0.000000 7 C 1.340301 0.000000 8 H 1.089788 2.089967 0.000000 9 H 2.119116 1.086675 2.421342 0.000000 10 H 2.133414 1.087755 3.080105 1.844811 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 0.000002 1.547643 -0.504096 2 6 0 0.000002 0.738750 0.564594 3 1 0 0.000006 2.628715 -0.393886 4 1 0 -0.000002 1.171018 -1.524569 5 1 0 0.000006 1.192422 1.555462 6 6 0 -0.000002 -0.738750 0.564594 7 6 0 -0.000002 -1.547643 -0.504096 8 1 0 -0.000006 -1.192422 1.555462 9 1 0 -0.000006 -2.628715 -0.393886 10 1 0 0.000002 -1.171018 -1.524569 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4016613 5.6065211 4.4426857 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 36 symmetry adapted cartesian basis functions of B symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 36 symmetry adapted basis functions of B symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.3228425757 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 2.05D-03 NBF= 36 36 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 36 36 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\but_dft631gd_opt.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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5223762. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.985917529 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000416240 0.000357948 -0.000000008 2 6 -0.003398281 -0.000715716 0.000000004 3 1 -0.000529678 0.000302927 0.000000006 4 1 -0.000220194 0.000473456 -0.000000004 5 1 0.000447985 -0.000418616 0.000000002 6 6 0.003398281 -0.000715716 -0.000000004 7 6 -0.000416240 0.000357948 0.000000008 8 1 -0.000447985 -0.000418616 -0.000000002 9 1 0.000529678 0.000302927 -0.000000006 10 1 0.000220194 0.000473456 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.003398281 RMS 0.000944558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003283928 RMS 0.000706893 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.64D-03 DEPred=-1.74D-03 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 8.65D-02 DXNew= 5.0454D-01 2.5940D-01 Trust test= 9.40D-01 RLast= 8.65D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01055 0.02133 0.02133 0.03144 0.03144 Eigenvalues --- 0.03144 0.03144 0.15936 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.21905 0.22000 Eigenvalues --- 0.33490 0.36592 0.36652 0.36829 0.36843 Eigenvalues --- 0.36865 0.38707 0.61866 0.64301 RFO step: Lambda=-4.37348743D-05 EMin= 1.05521916D-02 Quartic linear search produced a step of -0.03716. Iteration 1 RMS(Cart)= 0.00277039 RMS(Int)= 0.00000299 Iteration 2 RMS(Cart)= 0.00000335 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.36D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53280 -0.00111 -0.00141 0.00012 -0.00129 2.53152 R2 2.05352 -0.00050 -0.00097 -0.00005 -0.00102 2.05250 R3 2.05556 -0.00037 -0.00102 0.00036 -0.00067 2.05489 R4 2.05940 -0.00019 -0.00103 0.00082 -0.00021 2.05919 R5 2.79207 -0.00328 0.00004 -0.00915 -0.00910 2.78297 R6 2.53280 -0.00111 -0.00141 0.00012 -0.00129 2.53152 R7 2.05940 -0.00019 -0.00103 0.00082 -0.00021 2.05919 R8 2.05352 -0.00050 -0.00097 -0.00005 -0.00102 2.05250 R9 2.05556 -0.00037 -0.00102 0.00036 -0.00067 2.05489 A1 2.11711 -0.00023 -0.00005 -0.00133 -0.00139 2.11572 A2 2.14013 -0.00026 0.00003 -0.00163 -0.00160 2.13853 A3 2.02595 0.00050 0.00002 0.00296 0.00298 2.02894 A4 2.06432 -0.00074 0.00020 -0.00448 -0.00428 2.06005 A5 2.21870 0.00029 -0.00029 0.00162 0.00133 2.22003 A6 2.00016 0.00046 0.00009 0.00286 0.00295 2.00311 A7 2.21870 0.00029 -0.00029 0.00162 0.00133 2.22003 A8 2.00016 0.00046 0.00009 0.00286 0.00295 2.00311 A9 2.06432 -0.00074 0.00020 -0.00448 -0.00428 2.06005 A10 2.11711 -0.00023 -0.00005 -0.00133 -0.00139 2.11572 A11 2.14013 -0.00026 0.00003 -0.00163 -0.00160 2.13853 A12 2.02595 0.00050 0.00002 0.00296 0.00298 2.02894 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.003284 0.000450 NO RMS Force 0.000707 0.000300 NO Maximum Displacement 0.005949 0.001800 NO RMS Displacement 0.002772 0.001200 NO Predicted change in Energy=-2.422982D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.546240 -0.504035 -0.000002 2 6 0 0.736342 0.563040 0.000000 3 1 0 2.626474 -0.390950 -0.000001 4 1 0 1.169457 -1.524074 -0.000006 5 1 0 1.192890 1.552462 0.000003 6 6 0 -0.736342 0.563040 0.000000 7 6 0 -1.546240 -0.504035 0.000002 8 1 0 -1.192890 1.552462 -0.000003 9 1 0 -2.626474 -0.390950 0.000001 10 1 0 -1.169457 -1.524074 0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339621 0.000000 3 H 1.086137 2.117238 0.000000 4 H 1.087402 2.131580 1.845770 0.000000 5 H 2.086632 1.089675 2.414956 3.076625 0.000000 6 C 2.519688 1.472683 3.495515 2.826325 2.168154 7 C 3.092479 2.519688 4.174245 2.900946 3.425202 8 H 3.425202 2.168154 4.285369 3.878886 2.385780 9 H 4.174245 3.495515 5.252947 3.961447 4.285369 10 H 2.900946 2.826325 3.961447 2.338914 3.878886 6 7 8 9 10 6 C 0.000000 7 C 1.339621 0.000000 8 H 1.089675 2.086632 0.000000 9 H 2.117238 1.086137 2.414956 0.000000 10 H 2.131580 1.087402 3.076625 1.845770 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 0.000003 1.546240 -0.503466 2 6 0 0.000003 0.736342 0.563609 3 1 0 0.000007 2.626474 -0.390381 4 1 0 -0.000002 1.169457 -1.523505 5 1 0 0.000007 1.192890 1.553031 6 6 0 -0.000003 -0.736342 0.563609 7 6 0 -0.000003 -1.546240 -0.503466 8 1 0 -0.000007 -1.192890 1.553031 9 1 0 -0.000007 -2.626474 -0.390381 10 1 0 0.000002 -1.169457 -1.523505 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4644812 5.6201346 4.4539407 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 36 symmetry adapted cartesian basis functions of B symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 36 symmetry adapted basis functions of B symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4419398143 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 2.03D-03 NBF= 36 36 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 36 36 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\but_dft631gd_opt.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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5223762. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -155.985947070 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000468486 -0.000229561 -0.000000011 2 6 -0.000982146 0.000138063 0.000000007 3 1 -0.000186845 0.000085993 0.000000004 4 1 -0.000024374 0.000138461 -0.000000005 5 1 0.000196794 -0.000132956 0.000000007 6 6 0.000982146 0.000138063 -0.000000007 7 6 -0.000468486 -0.000229561 0.000000011 8 1 -0.000196794 -0.000132956 -0.000000007 9 1 0.000186845 0.000085993 -0.000000004 10 1 0.000024374 0.000138461 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000982146 RMS 0.000302691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000528085 RMS 0.000161416 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.95D-05 DEPred=-2.42D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-02 DXNew= 5.0454D-01 3.9516D-02 Trust test= 1.22D+00 RLast= 1.32D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01055 0.02129 0.02129 0.03144 0.03144 Eigenvalues --- 0.03144 0.03144 0.12949 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16087 0.21257 0.22000 Eigenvalues --- 0.32950 0.36592 0.36704 0.36829 0.36854 Eigenvalues --- 0.36865 0.36917 0.61866 0.66826 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.04524059D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27202 -0.27202 Iteration 1 RMS(Cart)= 0.00187946 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.36D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53152 0.00016 -0.00035 0.00077 0.00042 2.53194 R2 2.05250 -0.00018 -0.00028 -0.00029 -0.00056 2.05194 R3 2.05489 -0.00012 -0.00018 -0.00017 -0.00035 2.05454 R4 2.05919 -0.00004 -0.00006 0.00002 -0.00004 2.05915 R5 2.78297 -0.00053 -0.00248 0.00012 -0.00235 2.78062 R6 2.53152 0.00016 -0.00035 0.00077 0.00042 2.53194 R7 2.05919 -0.00004 -0.00006 0.00002 -0.00004 2.05915 R8 2.05250 -0.00018 -0.00028 -0.00029 -0.00056 2.05194 R9 2.05489 -0.00012 -0.00018 -0.00017 -0.00035 2.05454 A1 2.11572 -0.00010 -0.00038 -0.00044 -0.00082 2.11490 A2 2.13853 -0.00003 -0.00043 0.00016 -0.00027 2.13825 A3 2.02894 0.00012 0.00081 0.00028 0.00109 2.03003 A4 2.06005 -0.00035 -0.00116 -0.00164 -0.00280 2.05725 A5 2.22003 0.00023 0.00036 0.00104 0.00140 2.22143 A6 2.00311 0.00013 0.00080 0.00059 0.00140 2.00451 A7 2.22003 0.00023 0.00036 0.00104 0.00140 2.22143 A8 2.00311 0.00013 0.00080 0.00059 0.00140 2.00451 A9 2.06005 -0.00035 -0.00116 -0.00164 -0.00280 2.05725 A10 2.11572 -0.00010 -0.00038 -0.00044 -0.00082 2.11490 A11 2.13853 -0.00003 -0.00043 0.00016 -0.00027 2.13825 A12 2.02894 0.00012 0.00081 0.00028 0.00109 2.03003 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000528 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.004652 0.001800 NO RMS Displacement 0.001879 0.001200 NO Predicted change in Energy=-2.538873D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.547251 -0.503943 -0.000003 2 6 0 0.735719 0.562172 0.000000 3 1 0 2.626934 -0.388489 -0.000001 4 1 0 1.171684 -1.524233 -0.000007 5 1 0 1.193639 1.550936 0.000004 6 6 0 -0.735719 0.562172 -0.000001 7 6 0 -1.547251 -0.503943 0.000003 8 1 0 -1.193639 1.550936 -0.000004 9 1 0 -2.626934 -0.388489 0.000001 10 1 0 -1.171684 -1.524233 0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339846 0.000000 3 H 1.085839 2.116707 0.000000 4 H 1.087217 2.131467 1.845987 0.000000 5 H 2.085083 1.089654 2.411577 3.075248 0.000000 6 C 2.519634 1.471438 3.494452 2.826884 2.167966 7 C 3.094502 2.519634 4.175781 2.904066 3.425640 8 H 3.425640 2.167966 4.284641 3.879616 2.387278 9 H 4.175781 3.494452 5.253868 3.964772 4.284641 10 H 2.904066 2.826884 3.964772 2.343369 3.879616 6 7 8 9 10 6 C 0.000000 7 C 1.339846 0.000000 8 H 1.089654 2.085083 0.000000 9 H 2.116707 1.085839 2.411577 0.000000 10 H 2.131467 1.087217 3.075248 1.845987 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000003 1.547251 -0.503116 2 6 0 0.000003 0.735719 0.563000 3 1 0 0.000009 2.626934 -0.387661 4 1 0 -0.000002 1.171684 -1.523406 5 1 0 0.000009 1.193639 1.551764 6 6 0 -0.000003 -0.735719 0.563000 7 6 0 -0.000003 -1.547251 -0.503116 8 1 0 -0.000009 -1.193639 1.551764 9 1 0 -0.000009 -2.626934 -0.387661 10 1 0 0.000002 -1.171684 -1.523406 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4988617 5.6156338 4.4525901 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 36 symmetry adapted cartesian basis functions of B symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 36 symmetry adapted basis functions of B symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4473878648 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 2.03D-03 NBF= 36 36 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 36 36 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\but_dft631gd_opt.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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5223762. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -155.985949605 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009693 -0.000088561 -0.000000013 2 6 -0.000030521 0.000078063 0.000000008 3 1 0.000002435 0.000021275 0.000000004 4 1 -0.000000860 -0.000016443 -0.000000006 5 1 -0.000001826 0.000005667 0.000000010 6 6 0.000030521 0.000078063 -0.000000008 7 6 -0.000009693 -0.000088561 0.000000013 8 1 0.000001826 0.000005667 -0.000000010 9 1 -0.000002435 0.000021275 -0.000000004 10 1 0.000000860 -0.000016443 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088561 RMS 0.000032381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073449 RMS 0.000023480 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.53D-06 DEPred=-2.54D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 5.85D-03 DXNew= 5.0454D-01 1.7543D-02 Trust test= 9.98D-01 RLast= 5.85D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01055 0.02127 0.02127 0.03144 0.03144 Eigenvalues --- 0.03144 0.03144 0.12625 0.16000 0.16000 Eigenvalues --- 0.16000 0.16086 0.16173 0.21956 0.22000 Eigenvalues --- 0.32320 0.36592 0.36663 0.36829 0.36858 Eigenvalues --- 0.36865 0.37777 0.61866 0.65239 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.00393000D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99760 0.00247 -0.00008 Iteration 1 RMS(Cart)= 0.00013202 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.47D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53194 0.00007 0.00000 0.00012 0.00012 2.53206 R2 2.05194 0.00000 0.00000 0.00000 0.00001 2.05194 R3 2.05454 0.00002 0.00000 0.00004 0.00004 2.05458 R4 2.05915 0.00000 0.00000 0.00001 0.00001 2.05916 R5 2.78062 -0.00002 0.00000 -0.00010 -0.00010 2.78052 R6 2.53194 0.00007 0.00000 0.00012 0.00012 2.53206 R7 2.05915 0.00000 0.00000 0.00001 0.00001 2.05916 R8 2.05194 0.00000 0.00000 0.00000 0.00001 2.05194 R9 2.05454 0.00002 0.00000 0.00004 0.00004 2.05458 A1 2.11490 -0.00003 0.00000 -0.00021 -0.00021 2.11469 A2 2.13825 0.00002 0.00000 0.00012 0.00013 2.13838 A3 2.03003 0.00001 0.00000 0.00009 0.00008 2.03011 A4 2.05725 0.00002 0.00001 0.00006 0.00007 2.05731 A5 2.22143 -0.00003 0.00000 -0.00013 -0.00013 2.22130 A6 2.00451 0.00001 0.00000 0.00007 0.00007 2.00458 A7 2.22143 -0.00003 0.00000 -0.00013 -0.00013 2.22130 A8 2.00451 0.00001 0.00000 0.00007 0.00007 2.00458 A9 2.05725 0.00002 0.00001 0.00006 0.00007 2.05731 A10 2.11490 -0.00003 0.00000 -0.00021 -0.00021 2.11469 A11 2.13825 0.00002 0.00000 0.00012 0.00013 2.13838 A12 2.03003 0.00001 0.00000 0.00009 0.00008 2.03011 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000266 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-2.716615D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3398 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0858 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0872 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0897 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4714 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3398 -DE/DX = 0.0001 ! ! R7 R(6,8) 1.0897 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0858 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.1749 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.5129 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.3122 -DE/DX = 0.0 ! ! A4 A(1,2,5) 117.8715 -DE/DX = 0.0 ! ! A5 A(1,2,6) 127.2785 -DE/DX = 0.0 ! ! A6 A(5,2,6) 114.85 -DE/DX = 0.0 ! ! A7 A(2,6,7) 127.2785 -DE/DX = 0.0 ! ! A8 A(2,6,8) 114.85 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.8715 -DE/DX = 0.0 ! ! A10 A(6,7,9) 121.1749 -DE/DX = 0.0 ! ! A11 A(6,7,10) 122.5129 -DE/DX = 0.0 ! ! A12 A(9,7,10) 116.3122 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -180.0 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -179.9999 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 0.0004 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -179.9996 -DE/DX = 0.0 ! ! D7 D(5,2,6,7) -179.9996 -DE/DX = 0.0 ! ! D8 D(5,2,6,8) 0.0004 -DE/DX = 0.0 ! ! D9 D(2,6,7,9) -180.0 -DE/DX = 0.0 ! ! D10 D(2,6,7,10) 0.0 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.0 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) -179.9999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.547251 -0.503943 -0.000003 2 6 0 0.735719 0.562172 0.000000 3 1 0 2.626934 -0.388489 -0.000001 4 1 0 1.171684 -1.524233 -0.000007 5 1 0 1.193639 1.550936 0.000004 6 6 0 -0.735719 0.562172 -0.000001 7 6 0 -1.547251 -0.503943 0.000003 8 1 0 -1.193639 1.550936 -0.000004 9 1 0 -2.626934 -0.388489 0.000001 10 1 0 -1.171684 -1.524233 0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339846 0.000000 3 H 1.085839 2.116707 0.000000 4 H 1.087217 2.131467 1.845987 0.000000 5 H 2.085083 1.089654 2.411577 3.075248 0.000000 6 C 2.519634 1.471438 3.494452 2.826884 2.167966 7 C 3.094502 2.519634 4.175781 2.904066 3.425640 8 H 3.425640 2.167966 4.284641 3.879616 2.387278 9 H 4.175781 3.494452 5.253868 3.964772 4.284641 10 H 2.904066 2.826884 3.964772 2.343369 3.879616 6 7 8 9 10 6 C 0.000000 7 C 1.339846 0.000000 8 H 1.089654 2.085083 0.000000 9 H 2.116707 1.085839 2.411577 0.000000 10 H 2.131467 1.087217 3.075248 1.845987 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000003 1.547251 -0.503116 2 6 0 0.000003 0.735719 0.563000 3 1 0 0.000009 2.626934 -0.387661 4 1 0 -0.000002 1.171684 -1.523406 5 1 0 0.000009 1.193639 1.551764 6 6 0 -0.000003 -0.735719 0.563000 7 6 0 -0.000003 -1.547251 -0.503116 8 1 0 -0.000009 -1.193639 1.551764 9 1 0 -0.000009 -2.626934 -0.387661 10 1 0 0.000002 -1.171684 -1.523406 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4988617 5.6156338 4.4525901 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19201 -10.19170 -10.18281 -10.18281 -0.79824 Alpha occ. eigenvalues -- -0.72475 -0.61822 -0.52663 -0.48755 -0.43656 Alpha occ. eigenvalues -- -0.41620 -0.35977 -0.34784 -0.31708 -0.22736 Alpha virt. eigenvalues -- -0.03013 0.09644 0.10082 0.11475 0.15314 Alpha virt. eigenvalues -- 0.19206 0.20160 0.21005 0.30626 0.34058 Alpha virt. eigenvalues -- 0.43249 0.46725 0.52743 0.53215 0.58676 Alpha virt. eigenvalues -- 0.59538 0.62695 0.64104 0.67726 0.68962 Alpha virt. eigenvalues -- 0.69327 0.83377 0.86038 0.88104 0.89353 Alpha virt. eigenvalues -- 0.93016 0.95612 0.98680 1.05502 1.07756 Alpha virt. eigenvalues -- 1.18332 1.23860 1.34035 1.45810 1.48275 Alpha virt. eigenvalues -- 1.52122 1.65584 1.75245 1.77705 1.87984 Alpha virt. eigenvalues -- 1.96081 2.00781 2.10519 2.16307 2.21992 Alpha virt. eigenvalues -- 2.25186 2.27877 2.54168 2.55011 2.55369 Alpha virt. eigenvalues -- 2.62119 2.86565 3.07929 4.06615 4.14861 Alpha virt. eigenvalues -- 4.20072 4.48273 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.057212 0.653724 0.364745 0.364833 -0.057750 -0.038766 2 C 0.653724 4.752956 -0.020402 -0.030984 0.364297 0.448127 3 H 0.364745 -0.020402 0.558527 -0.043086 -0.008385 0.004446 4 H 0.364833 -0.030984 -0.043086 0.566536 0.006023 -0.012448 5 H -0.057750 0.364297 -0.008385 0.006023 0.612924 -0.043433 6 C -0.038766 0.448127 0.004446 -0.012448 -0.043433 4.752956 7 C -0.021261 -0.038766 0.000081 0.005190 0.006463 0.653724 8 H 0.006463 -0.043433 -0.000167 0.000017 -0.006891 0.364297 9 H 0.000081 0.004446 0.000001 -0.000102 -0.000167 -0.020402 10 H 0.005190 -0.012448 -0.000102 0.003278 0.000017 -0.030984 7 8 9 10 1 C -0.021261 0.006463 0.000081 0.005190 2 C -0.038766 -0.043433 0.004446 -0.012448 3 H 0.000081 -0.000167 0.000001 -0.000102 4 H 0.005190 0.000017 -0.000102 0.003278 5 H 0.006463 -0.006891 -0.000167 0.000017 6 C 0.653724 0.364297 -0.020402 -0.030984 7 C 5.057212 -0.057750 0.364745 0.364833 8 H -0.057750 0.612924 -0.008385 0.006023 9 H 0.364745 -0.008385 0.558527 -0.043086 10 H 0.364833 0.006023 -0.043086 0.566536 Mulliken charges: 1 1 C -0.334471 2 C -0.077517 3 H 0.144342 4 H 0.140744 5 H 0.126903 6 C -0.077517 7 C -0.334471 8 H 0.126903 9 H 0.144342 10 H 0.140744 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049385 2 C 0.049385 6 C 0.049385 7 C -0.049385 Electronic spatial extent (au): = 308.6744 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0852 Tot= 0.0852 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.9018 YY= -22.7335 ZZ= -22.4621 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5360 YY= 1.6323 ZZ= 1.9037 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2934 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2104 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1125 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.9108 YYYY= -264.2429 ZZZZ= -95.2176 XXXY= -0.0004 XXXZ= 0.0000 YYYX= -0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.1349 XXZZ= -22.9983 YYZZ= -64.1224 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 1.044473878648D+02 E-N=-5.693449897191D+02 KE= 1.543944483830D+02 Symmetry A KE= 7.840374033738D+01 Symmetry B KE= 7.599070804559D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RB3LYP|6-31G(d)|C4H6|LKB10|24-Oct- 2013|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Required||0 ,1|C,1.5472507959,-0.5039434246,-0.0000027209|C,0.7357191009,0.5621720 834,0.0000004957|H,2.6269341427,-0.3884886806,-0.0000012613|H,1.171684 4082,-1.5242331883,-0.0000071536|H,1.1936391523,1.5509362102,0.0000039 299|C,-0.7357191008,0.5621720834,-0.0000005623|C,-1.5472507959,-0.5039 434246,0.0000026542|H,-1.1936391523,1.5509362102,-0.0000039966|H,-2.62 69341427,-0.3884886806,0.0000011947|H,-1.1716844082,-1.5242331883,0.00 0007087||Version=EM64W-G09RevD.01|State=1-A|HF=-155.9859496|RMSD=4.246 e-009|RMSF=3.238e-005|Dipole=0.,0.0335044,0.|Quadrupole=1.2135683,1.41 53567,-2.628925,0.,0.0000028,0.|PG=C02 [X(C4H6)]||@ FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW. Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 24 12:24:26 2013.