Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7464. 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. 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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 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 27-Nov-2017 ****************************************** %chk=H:\_Transition Structures\butadiene.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- butadiene --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.16651 -0.5385 0.90271 H -1.43218 -1.00076 1.83042 C -0.46821 0.67653 0.90271 H -0.20255 1.13879 1.83042 C -1.51805 -1.15018 -0.30815 H -1.25513 -0.69271 -1.23901 H -2.0512 -2.07787 -0.30179 C -0.11667 1.28821 -0.30815 H -0.37959 0.83074 -1.23901 H 0.41648 2.2159 -0.30179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.4014 estimate D2E/DX2 ! ! R3 R(1,5) 1.4014 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,8) 1.4014 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.07 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.8865 estimate D2E/DX2 ! ! A3 A(3,1,5) 120.2269 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.8865 estimate D2E/DX2 ! ! A5 A(1,3,8) 120.2269 estimate D2E/DX2 ! ! A6 A(4,3,8) 119.8865 estimate D2E/DX2 ! ! A7 A(1,5,6) 120.2269 estimate D2E/DX2 ! ! A8 A(1,5,7) 119.8865 estimate D2E/DX2 ! ! A9 A(6,5,7) 119.8865 estimate D2E/DX2 ! ! A10 A(3,8,9) 120.2269 estimate D2E/DX2 ! ! A11 A(3,8,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,8) 180.0 estimate D2E/DX2 ! ! D3 D(5,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(5,1,3,8) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,5,7) 0.0 estimate D2E/DX2 ! ! D7 D(3,1,5,6) 0.0 estimate D2E/DX2 ! ! D8 D(3,1,5,7) 180.0 estimate D2E/DX2 ! ! D9 D(1,3,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(1,3,8,10) 180.0 estimate D2E/DX2 ! ! D11 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D12 D(4,3,8,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.166509 -0.538502 0.902712 2 1 0 -1.432176 -1.000763 1.830417 3 6 0 -0.468214 0.676531 0.902712 4 1 0 -0.202547 1.138791 1.830417 5 6 0 -1.518049 -1.150182 -0.308151 6 1 0 -1.255133 -0.692709 -1.239007 7 1 0 -2.051203 -2.077871 -0.301793 8 6 0 -0.116674 1.288211 -0.308151 9 1 0 -0.379589 0.830737 -1.239007 10 1 0 0.416481 2.215899 -0.301793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.401400 2.145501 0.000000 4 H 2.145501 2.467727 1.070000 0.000000 5 C 1.401400 2.145501 2.430067 3.397561 0.000000 6 H 2.149092 3.089920 2.661019 3.726083 1.070000 7 H 2.145501 2.467727 3.397561 4.279108 1.070000 8 C 2.430067 3.397561 1.401400 2.145501 2.812403 9 H 2.661019 3.726083 2.149092 3.089920 2.467109 10 H 3.397561 4.279108 2.145501 2.467727 3.882390 6 7 8 9 10 6 H 0.000000 7 H 1.852234 0.000000 8 C 2.467109 3.882390 0.000000 9 H 1.757118 3.483197 1.070000 0.000000 10 H 3.483197 4.952366 1.070000 1.852234 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.700700 0.645580 2 1 0 0.000000 1.233864 1.573285 3 6 0 0.000000 -0.700700 0.645580 4 1 0 0.000000 -1.233864 1.573285 5 6 0 0.000000 1.406202 -0.565283 6 1 0 0.000000 0.878559 -1.496139 7 1 0 0.000000 2.476183 -0.558926 8 6 0 0.000000 -1.406202 -0.565283 9 1 0 0.000000 -0.878559 -1.496139 10 1 0 0.000000 -2.476183 -0.558926 --------------------------------------------------------------------- Rotational constants (GHZ): 18.1885860 6.6301293 4.8589411 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 71.2508544765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) Virtual (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887905. 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. Fock symm off for IB=3 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=4.41D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.625197476684E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 1.0048 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.04408 -0.91296 -0.82253 -0.67268 -0.63019 Alpha occ. eigenvalues -- -0.55127 -0.50768 -0.46215 -0.45586 -0.43449 Alpha occ. eigenvalues -- -0.33393 Alpha virt. eigenvalues -- -0.00423 0.06808 0.17500 0.18125 0.20468 Alpha virt. eigenvalues -- 0.21200 0.22233 0.22420 0.23522 0.23600 Alpha virt. eigenvalues -- 0.24875 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.127276 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.860077 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.127276 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.860077 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.307764 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849335 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.855548 0.000000 0.000000 0.000000 8 C 0.000000 4.307764 0.000000 0.000000 9 H 0.000000 0.000000 0.849335 0.000000 10 H 0.000000 0.000000 0.000000 0.855548 Mulliken charges: 1 1 C -0.127276 2 H 0.139923 3 C -0.127276 4 H 0.139923 5 C -0.307764 6 H 0.150665 7 H 0.144452 8 C -0.307764 9 H 0.150665 10 H 0.144452 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012647 3 C 0.012647 5 C -0.012647 8 C -0.012647 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0501 Tot= 0.0501 N-N= 7.125085447652D+01 E-N=-1.156056498191D+02 KE=-1.311536535227D+01 Symmetry A1 KE=-6.708204778060D+00 Symmetry A2 KE=-6.492695169040D-01 Symmetry B1 KE=-8.040633073143D-01 Symmetry B2 KE=-4.953827749991D+00 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 -0.035142597 -0.061148119 -0.062495966 2 1 -0.002303729 -0.004008489 0.008473406 3 6 0.035142597 0.061148120 -0.062495966 4 1 0.002303729 0.004008489 0.008473406 5 6 0.011655174 0.020280003 0.064864874 6 1 -0.002051464 -0.003569547 -0.006123760 7 1 -0.000946302 -0.001646565 -0.004718555 8 6 -0.011655174 -0.020280003 0.064864874 9 1 0.002051464 0.003569547 -0.006123760 10 1 0.000946302 0.001646565 -0.004718555 ------------------------------------------------------------------- Cartesian Forces: Max 0.064864874 RMS 0.030340193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057776138 RMS 0.018781085 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 --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.02070 0.02070 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.45389 0.45389 0.45389 RFO step: Lambda=-2.82721622D-02 EMin= 2.07023640D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.15722272 RMS(Int)= 0.00598587 Iteration 2 RMS(Cart)= 0.00832322 RMS(Int)= 0.00001312 Iteration 3 RMS(Cart)= 0.00001740 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.13D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00965 0.00000 0.02409 0.02409 2.04610 R2 2.64826 0.05778 0.00000 0.11983 0.11983 2.76809 R3 2.64826 -0.05542 0.00000 -0.11495 -0.11495 2.53331 R4 2.02201 0.00965 0.00000 0.02409 0.02409 2.04610 R5 2.64826 -0.05542 0.00000 -0.11495 -0.11495 2.53331 R6 2.02201 0.00330 0.00000 0.00823 0.00823 2.03024 R7 2.02201 0.00187 0.00000 0.00467 0.00467 2.02668 R8 2.02201 0.00330 0.00000 0.00823 0.00823 2.03024 R9 2.02201 0.00187 0.00000 0.00467 0.00467 2.02668 A1 2.09241 -0.01231 0.00000 -0.04984 -0.04984 2.04257 A2 2.09241 -0.01187 0.00000 -0.04755 -0.04755 2.04487 A3 2.09836 0.02418 0.00000 0.09739 0.09739 2.19574 A4 2.09241 -0.01231 0.00000 -0.04984 -0.04984 2.04257 A5 2.09836 0.02418 0.00000 0.09739 0.09739 2.19574 A6 2.09241 -0.01187 0.00000 -0.04755 -0.04755 2.04487 A7 2.09836 0.00571 0.00000 0.03033 0.03033 2.12869 A8 2.09241 0.00193 0.00000 0.01023 0.01023 2.10265 A9 2.09241 -0.00764 0.00000 -0.04056 -0.04056 2.05185 A10 2.09836 0.00571 0.00000 0.03033 0.03033 2.12869 A11 2.09241 0.00193 0.00000 0.01023 0.01023 2.10265 A12 2.09241 -0.00764 0.00000 -0.04056 -0.04056 2.05185 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.057776 0.000450 NO RMS Force 0.018781 0.000300 NO Maximum Displacement 0.379663 0.001800 NO RMS Displacement 0.152751 0.001200 NO Predicted change in Energy=-1.520934D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.182307 -0.565991 0.815222 2 1 0 -1.427501 -0.992629 1.779693 3 6 0 -0.452416 0.704019 0.815222 4 1 0 -0.207222 1.130657 1.779693 5 6 0 -1.573114 -1.245995 -0.271974 6 1 0 -1.370598 -0.893618 -1.266488 7 1 0 -2.105195 -2.171817 -0.172275 8 6 0 -0.061609 1.384024 -0.271974 9 1 0 -0.264125 1.031646 -1.266488 10 1 0 0.470473 2.309845 -0.172275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082749 0.000000 3 C 1.464809 2.181653 0.000000 4 H 2.181653 2.448964 1.082749 0.000000 5 C 1.340572 2.072375 2.498103 3.423957 0.000000 6 H 2.115729 3.048321 2.780112 3.838014 1.074356 7 H 2.098941 2.379062 3.460819 4.280049 1.072472 8 C 2.498103 3.423957 1.340572 2.072375 3.033422 9 H 2.780112 3.838014 2.115729 3.048321 2.808943 10 H 3.460819 4.280049 2.098941 2.379062 4.102461 6 7 8 9 10 6 H 0.000000 7 H 1.835954 0.000000 8 C 2.808943 4.102461 0.000000 9 H 2.220569 3.853442 1.074356 0.000000 10 H 3.853442 5.169077 1.072472 1.835954 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.732405 0.575194 2 1 0 0.000000 1.224482 1.539665 3 6 0 0.000000 -0.732405 0.575194 4 1 0 0.000000 -1.224482 1.539665 5 6 0 0.000000 1.516711 -0.512002 6 1 0 0.000000 1.110284 -1.506516 7 1 0 0.000000 2.584539 -0.412303 8 6 0 0.000000 -1.516711 -0.512002 9 1 0 0.000000 -1.110284 -1.506516 10 1 0 0.000000 -2.584539 -0.412303 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1305492 5.8052806 4.5541113 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7757140669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "H:\_Transition Structures\butadiene.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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887905. 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. Fock symm off for IB=3 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=7.06D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.486090612547E-01 A.U. after 12 cycles NFock= 11 Conv=0.13D-08 -V/T= 1.0037 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 -0.000985250 -0.001714336 -0.006155977 2 1 0.001240288 0.002158101 0.008825930 3 6 0.000985250 0.001714336 -0.006155977 4 1 -0.001240288 -0.002158101 0.008825930 5 6 0.004908726 0.008541183 0.006697944 6 1 -0.001589948 -0.002766510 -0.004503725 7 1 -0.002217228 -0.003857976 -0.004864172 8 6 -0.004908726 -0.008541183 0.006697944 9 1 0.001589948 0.002766510 -0.004503725 10 1 0.002217228 0.003857976 -0.004864172 ------------------------------------------------------------------- Cartesian Forces: Max 0.008825930 RMS 0.004773075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007480285 RMS 0.003742114 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= -1.39D-02 DEPred=-1.52D-02 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 5.0454D-01 8.2662D-01 Trust test= 9.15D-01 RLast= 2.76D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.02070 0.02070 0.14520 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16146 0.22000 0.24011 Eigenvalues --- 0.35697 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37245 0.45352 0.45389 0.51171 RFO step: Lambda=-2.30685131D-03 EMin= 2.07023640D-02 Quartic linear search produced a step of 0.00213. Iteration 1 RMS(Cart)= 0.02453062 RMS(Int)= 0.00044310 Iteration 2 RMS(Cart)= 0.00045161 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.18D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04610 0.00673 0.00005 0.01985 0.01990 2.06600 R2 2.76809 -0.00272 0.00025 0.00327 0.00352 2.77161 R3 2.53331 0.00087 -0.00024 -0.00695 -0.00720 2.52612 R4 2.04610 0.00673 0.00005 0.01985 0.01990 2.06600 R5 2.53331 0.00087 -0.00024 -0.00695 -0.00720 2.52612 R6 2.03024 0.00296 0.00002 0.00855 0.00857 2.03881 R7 2.02668 0.00398 0.00001 0.01100 0.01101 2.03768 R8 2.03024 0.00296 0.00002 0.00855 0.00857 2.03881 R9 2.02668 0.00398 0.00001 0.01100 0.01101 2.03768 A1 2.04257 -0.00526 -0.00011 -0.03815 -0.03825 2.00432 A2 2.04487 0.00748 -0.00010 0.04066 0.04056 2.08543 A3 2.19574 -0.00222 0.00021 -0.00251 -0.00231 2.19343 A4 2.04257 -0.00526 -0.00011 -0.03815 -0.03825 2.00432 A5 2.19574 -0.00222 0.00021 -0.00251 -0.00231 2.19343 A6 2.04487 0.00748 -0.00010 0.04066 0.04056 2.08543 A7 2.12869 0.00275 0.00006 0.01930 0.01937 2.14806 A8 2.10265 0.00395 0.00002 0.02516 0.02518 2.12783 A9 2.05185 -0.00670 -0.00009 -0.04446 -0.04455 2.00730 A10 2.12869 0.00275 0.00006 0.01930 0.01937 2.14806 A11 2.10265 0.00395 0.00002 0.02516 0.02518 2.12783 A12 2.05185 -0.00670 -0.00009 -0.04446 -0.04455 2.00730 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007480 0.000450 NO RMS Force 0.003742 0.000300 NO Maximum Displacement 0.055497 0.001800 NO RMS Displacement 0.024621 0.001200 NO Predicted change in Energy=-1.168689D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.182771 -0.566798 0.816920 2 1 0 -1.411611 -0.964980 1.809061 3 6 0 -0.451952 0.704827 0.816920 4 1 0 -0.223112 1.103009 1.809061 5 6 0 -1.571220 -1.242700 -0.268990 6 1 0 -1.376368 -0.903658 -1.274519 7 1 0 -2.107362 -2.175586 -0.198295 8 6 0 -0.063502 1.380729 -0.268990 9 1 0 -0.258354 1.041686 -1.274519 10 1 0 0.472639 2.313615 -0.198295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093280 0.000000 3 C 1.466673 2.166459 0.000000 4 H 2.166459 2.385186 1.093280 0.000000 5 C 1.336763 2.102593 2.494960 3.411458 0.000000 6 H 2.127221 3.084391 2.795690 3.855538 1.078891 7 H 2.115119 2.445223 3.473878 4.281245 1.078296 8 C 2.494960 3.411458 1.336763 2.102593 3.025822 9 H 2.795690 3.855538 2.127221 3.084391 2.820129 10 H 3.473878 4.281245 2.115119 2.445223 4.102406 6 7 8 9 10 6 H 0.000000 7 H 1.819453 0.000000 8 C 2.820129 4.102406 0.000000 9 H 2.243729 3.863668 1.078891 0.000000 10 H 3.863668 5.177773 1.078296 1.819453 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.733336 0.575331 2 1 0 0.000000 1.192593 1.567472 3 6 0 0.000000 -0.733336 0.575331 4 1 0 0.000000 -1.192593 1.567472 5 6 0 0.000000 1.512911 -0.510578 6 1 0 0.000000 1.121864 -1.516107 7 1 0 0.000000 2.588886 -0.439883 8 6 0 0.000000 -1.512911 -0.510578 9 1 0 0.000000 -1.121864 -1.516107 10 1 0 0.000000 -2.588886 -0.439883 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9134480 5.8254541 4.5562952 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7048361193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "H:\_Transition Structures\butadiene.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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887905. 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. Fock symm off for IB=3 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=3.44D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.471105251620E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0036 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 -0.000472154 -0.000821548 -0.000594878 2 1 0.000450581 0.000784012 0.001523426 3 6 0.000472154 0.000821548 -0.000594878 4 1 -0.000450581 -0.000784012 0.001523426 5 6 0.001630141 0.002836445 0.002621886 6 1 -0.000746721 -0.001299295 -0.001374087 7 1 -0.000593806 -0.001033223 -0.002176347 8 6 -0.001630141 -0.002836445 0.002621886 9 1 0.000746721 0.001299295 -0.001374087 10 1 0.000593806 0.001033223 -0.002176347 ------------------------------------------------------------------- Cartesian Forces: Max 0.002836445 RMS 0.001466466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002815784 RMS 0.001148479 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= -1.50D-03 DEPred=-1.17D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 8.4853D-01 3.4872D-01 Trust test= 1.28D+00 RLast= 1.16D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.02070 0.02070 0.10344 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16551 0.22000 0.23624 Eigenvalues --- 0.36029 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.37330 0.45389 0.45390 0.50756 RFO step: Lambda=-5.45830975D-05 EMin= 2.07023640D-02 Quartic linear search produced a step of 0.43487. Iteration 1 RMS(Cart)= 0.01228120 RMS(Int)= 0.00011648 Iteration 2 RMS(Cart)= 0.00011709 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.53D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06600 0.00100 0.00865 -0.00355 0.00510 2.07110 R2 2.77161 -0.00054 0.00153 0.00122 0.00275 2.77436 R3 2.52612 0.00042 -0.00313 0.00010 -0.00303 2.52309 R4 2.06600 0.00100 0.00865 -0.00355 0.00510 2.07110 R5 2.52612 0.00042 -0.00313 0.00010 -0.00303 2.52309 R6 2.03881 0.00074 0.00373 -0.00044 0.00329 2.04210 R7 2.03768 0.00105 0.00479 -0.00039 0.00439 2.04208 R8 2.03881 0.00074 0.00373 -0.00044 0.00329 2.04210 R9 2.03768 0.00105 0.00479 -0.00039 0.00439 2.04208 A1 2.00432 -0.00092 -0.01663 0.00451 -0.01212 1.99220 A2 2.08543 0.00210 0.01764 -0.00139 0.01624 2.10167 A3 2.19343 -0.00118 -0.00100 -0.00312 -0.00412 2.18931 A4 2.00432 -0.00092 -0.01663 0.00451 -0.01212 1.99220 A5 2.19343 -0.00118 -0.00100 -0.00312 -0.00412 2.18931 A6 2.08543 0.00210 0.01764 -0.00139 0.01624 2.10167 A7 2.14806 0.00105 0.00842 0.00239 0.01081 2.15886 A8 2.12783 0.00177 0.01095 0.00565 0.01660 2.14443 A9 2.00730 -0.00282 -0.01937 -0.00804 -0.02741 1.97989 A10 2.14806 0.00105 0.00842 0.00239 0.01081 2.15886 A11 2.12783 0.00177 0.01095 0.00565 0.01660 2.14443 A12 2.00730 -0.00282 -0.01937 -0.00804 -0.02741 1.97989 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002816 0.000450 NO RMS Force 0.001148 0.000300 NO Maximum Displacement 0.036421 0.001800 NO RMS Displacement 0.012300 0.001200 NO Predicted change in Energy=-1.764754D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.183134 -0.567430 0.821754 2 1 0 -1.406515 -0.956113 1.821851 3 6 0 -0.451589 0.705458 0.821754 4 1 0 -0.228208 1.094142 1.821851 5 6 0 -1.568886 -1.238639 -0.266055 6 1 0 -1.377079 -0.904894 -1.275803 7 1 0 -2.106799 -2.174607 -0.217568 8 6 0 -0.065837 1.376667 -0.266055 9 1 0 -0.257644 1.042922 -1.275803 10 1 0 0.472076 2.312636 -0.217568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095979 0.000000 3 C 1.468129 2.161689 0.000000 4 H 2.161689 2.364731 1.095979 0.000000 5 C 1.335161 2.113182 2.492227 3.405677 0.000000 6 H 2.133364 3.098218 2.801698 3.861543 1.080633 7 H 2.125175 2.476764 3.480616 4.286380 1.080620 8 C 2.492227 3.405677 1.335161 2.113182 3.016452 9 H 2.801698 3.861543 2.133364 3.098218 2.818593 10 H 3.480616 4.286380 2.125175 2.476764 4.096270 6 7 8 9 10 6 H 0.000000 7 H 1.806800 0.000000 8 C 2.818593 4.096270 0.000000 9 H 2.246580 3.858981 1.080633 0.000000 10 H 3.858981 5.175515 1.080620 1.806800 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.734064 0.577576 2 1 0 0.000000 1.182365 1.577673 3 6 0 0.000000 -0.734064 0.577576 4 1 0 0.000000 -1.182365 1.577673 5 6 0 0.000000 1.508226 -0.510233 6 1 0 0.000000 1.123290 -1.519981 7 1 0 0.000000 2.587757 -0.461746 8 6 0 0.000000 -1.508226 -0.510233 9 1 0 0.000000 -1.123290 -1.519981 10 1 0 0.000000 -2.587757 -0.461746 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7580894 5.8502937 4.5640097 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6893972987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "H:\_Transition Structures\butadiene.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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887905. 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. Fock symm off for IB=3 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=1.93D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469216169098E-01 A.U. after 10 cycles NFock= 9 Conv=0.21D-08 -V/T= 1.0036 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 -0.000037505 -0.000065258 0.000837525 2 1 0.000029582 0.000051474 -0.000629164 3 6 0.000037505 0.000065258 0.000837525 4 1 -0.000029582 -0.000051474 -0.000629164 5 6 0.000066742 0.000116130 0.000267703 6 1 -0.000139270 -0.000242329 -0.000113426 7 1 0.000055891 0.000097250 -0.000362638 8 6 -0.000066742 -0.000116130 0.000267703 9 1 0.000139270 0.000242329 -0.000113426 10 1 -0.000055891 -0.000097250 -0.000362638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000837525 RMS 0.000308886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000598406 RMS 0.000248328 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= -1.89D-04 DEPred=-1.76D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.73D-02 DXNew= 8.4853D-01 1.7184D-01 Trust test= 1.07D+00 RLast= 5.73D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.02070 0.02070 0.09420 0.16000 0.16000 Eigenvalues --- 0.16000 0.16017 0.17059 0.22000 0.23148 Eigenvalues --- 0.36741 0.37230 0.37230 0.37230 0.37236 Eigenvalues --- 0.37672 0.45389 0.45396 0.50598 RFO step: Lambda=-8.32337297D-06 EMin= 2.07023640D-02 Quartic linear search produced a step of 0.06614. Iteration 1 RMS(Cart)= 0.00263929 RMS(Int)= 0.00000446 Iteration 2 RMS(Cart)= 0.00000516 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.56D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07110 -0.00060 0.00034 -0.00174 -0.00141 2.06969 R2 2.77436 0.00005 0.00018 0.00014 0.00032 2.77468 R3 2.52309 0.00019 -0.00020 0.00040 0.00020 2.52329 R4 2.07110 -0.00060 0.00034 -0.00174 -0.00141 2.06969 R5 2.52309 0.00019 -0.00020 0.00040 0.00020 2.52329 R6 2.04210 0.00001 0.00022 -0.00006 0.00016 2.04226 R7 2.04208 -0.00013 0.00029 -0.00048 -0.00019 2.04189 R8 2.04210 0.00001 0.00022 -0.00006 0.00016 2.04226 R9 2.04208 -0.00013 0.00029 -0.00048 -0.00019 2.04189 A1 1.99220 0.00040 -0.00080 0.00247 0.00167 1.99387 A2 2.10167 -0.00002 0.00107 -0.00099 0.00008 2.10175 A3 2.18931 -0.00037 -0.00027 -0.00147 -0.00175 2.18756 A4 1.99220 0.00040 -0.00080 0.00247 0.00167 1.99387 A5 2.18931 -0.00037 -0.00027 -0.00147 -0.00175 2.18756 A6 2.10167 -0.00002 0.00107 -0.00099 0.00008 2.10175 A7 2.15886 0.00017 0.00071 0.00079 0.00151 2.16037 A8 2.14443 0.00028 0.00110 0.00128 0.00238 2.14681 A9 1.97989 -0.00045 -0.00181 -0.00207 -0.00389 1.97601 A10 2.15886 0.00017 0.00071 0.00079 0.00151 2.16037 A11 2.14443 0.00028 0.00110 0.00128 0.00238 2.14681 A12 1.97989 -0.00045 -0.00181 -0.00207 -0.00389 1.97601 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000598 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.007294 0.001800 NO RMS Displacement 0.002641 0.001200 NO Predicted change in Energy=-4.885153D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.183176 -0.567503 0.823791 2 1 0 -1.407235 -0.957367 1.822461 3 6 0 -0.451547 0.705532 0.823791 4 1 0 -0.227487 1.095395 1.822461 5 6 0 -1.568011 -1.237116 -0.265457 6 1 0 -1.376068 -0.903135 -1.275190 7 1 0 -2.105971 -2.173166 -0.221428 8 6 0 -0.066711 1.375145 -0.265457 9 1 0 -0.258655 1.041164 -1.275190 10 1 0 0.471248 2.311194 -0.221428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095235 0.000000 3 C 1.468298 2.162386 0.000000 4 H 2.162386 2.367623 1.095235 0.000000 5 C 1.335268 2.112702 2.491352 3.405439 0.000000 6 H 2.134380 3.098283 2.801476 3.861192 1.080716 7 H 2.126543 2.478686 3.480876 4.288318 1.080522 8 C 2.491352 3.405439 1.335268 2.112702 3.012941 9 H 2.801476 3.861192 2.134380 3.098283 2.815055 10 H 3.480876 4.288318 2.126543 2.478686 4.092802 6 7 8 9 10 6 H 0.000000 7 H 1.804480 0.000000 8 C 2.815055 4.092802 0.000000 9 H 2.242523 3.854206 1.080716 0.000000 10 H 3.854206 5.172189 1.080522 1.804480 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.734149 0.578734 2 1 0 0.000000 1.183811 1.577405 3 6 0 0.000000 -0.734149 0.578734 4 1 0 0.000000 -1.183811 1.577405 5 6 0 0.000000 1.506470 -0.510513 6 1 0 0.000000 1.121262 -1.520247 7 1 0 0.000000 2.586094 -0.466485 8 6 0 0.000000 -1.506470 -0.510513 9 1 0 0.000000 -1.121262 -1.520247 10 1 0 0.000000 -2.586094 -0.466485 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7176809 5.8600389 4.5679771 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6959374927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "H:\_Transition Structures\butadiene.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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887905. 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. Fock symm off for IB=3 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=6.87D-06 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469151669452E-01 A.U. after 9 cycles NFock= 8 Conv=0.21D-08 -V/T= 1.0036 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 -0.000026874 -0.000046760 0.000309570 2 1 0.000007320 0.000012736 -0.000317230 3 6 0.000026874 0.000046760 0.000309570 4 1 -0.000007320 -0.000012736 -0.000317230 5 6 0.000007979 0.000013884 0.000115700 6 1 -0.000037899 -0.000065945 -0.000021006 7 1 0.000041381 0.000072002 -0.000087033 8 6 -0.000007979 -0.000013884 0.000115700 9 1 0.000037899 0.000065945 -0.000021006 10 1 -0.000041381 -0.000072002 -0.000087033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317230 RMS 0.000124882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000295292 RMS 0.000098928 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.45D-06 DEPred=-4.89D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 7.87D-03 DXNew= 8.4853D-01 2.3620D-02 Trust test= 1.32D+00 RLast= 7.87D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.02070 0.02070 0.09061 0.14034 0.16000 Eigenvalues --- 0.16000 0.16000 0.16036 0.22000 0.22371 Eigenvalues --- 0.33547 0.36912 0.37230 0.37230 0.37230 Eigenvalues --- 0.37245 0.45389 0.45641 0.51971 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-7.60034140D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.46896 -0.46896 Iteration 1 RMS(Cart)= 0.00131793 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.93D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06969 -0.00030 -0.00066 -0.00046 -0.00112 2.06857 R2 2.77468 0.00002 0.00015 -0.00013 0.00002 2.77470 R3 2.52329 -0.00002 0.00010 -0.00012 -0.00003 2.52326 R4 2.06969 -0.00030 -0.00066 -0.00046 -0.00112 2.06857 R5 2.52329 -0.00002 0.00010 -0.00012 -0.00003 2.52326 R6 2.04226 -0.00001 0.00007 -0.00006 0.00002 2.04227 R7 2.04189 -0.00009 -0.00009 -0.00020 -0.00029 2.04160 R8 2.04226 -0.00001 0.00007 -0.00006 0.00002 2.04227 R9 2.04189 -0.00009 -0.00009 -0.00020 -0.00029 2.04160 A1 1.99387 0.00018 0.00078 0.00058 0.00136 1.99523 A2 2.10175 -0.00007 0.00004 -0.00053 -0.00049 2.10126 A3 2.18756 -0.00011 -0.00082 -0.00004 -0.00086 2.18670 A4 1.99387 0.00018 0.00078 0.00058 0.00136 1.99523 A5 2.18756 -0.00011 -0.00082 -0.00004 -0.00086 2.18670 A6 2.10175 -0.00007 0.00004 -0.00053 -0.00049 2.10126 A7 2.16037 0.00005 0.00071 -0.00010 0.00060 2.16098 A8 2.14681 0.00006 0.00112 -0.00034 0.00078 2.14758 A9 1.97601 -0.00011 -0.00182 0.00044 -0.00138 1.97463 A10 2.16037 0.00005 0.00071 -0.00010 0.00060 2.16098 A11 2.14681 0.00006 0.00112 -0.00034 0.00078 2.14758 A12 1.97601 -0.00011 -0.00182 0.00044 -0.00138 1.97463 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.002779 0.001800 NO RMS Displacement 0.001318 0.001200 NO Predicted change in Energy=-9.544912D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.183178 -0.567507 0.824751 2 1 0 -1.407792 -0.958335 1.822270 3 6 0 -0.451544 0.705536 0.824751 4 1 0 -0.226931 1.096364 1.822270 5 6 0 -1.567541 -1.236298 -0.265151 6 1 0 -1.375466 -0.902087 -1.274793 7 1 0 -2.105459 -2.172275 -0.222899 8 6 0 -0.067182 1.374327 -0.265151 9 1 0 -0.259257 1.040116 -1.274793 10 1 0 0.470736 2.310304 -0.222899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094642 0.000000 3 C 1.468308 2.162850 0.000000 4 H 2.162850 2.369857 1.094642 0.000000 5 C 1.335254 2.111897 2.490794 3.405271 0.000000 6 H 2.134714 3.097742 2.801101 3.860665 1.080724 7 H 2.126840 2.478528 3.480632 4.289007 1.080368 8 C 2.490794 3.405271 1.335254 2.111897 3.011053 9 H 2.801101 3.860665 2.134714 3.097742 2.813013 10 H 3.480632 4.289007 2.126840 2.478528 4.090812 6 7 8 9 10 6 H 0.000000 7 H 1.803537 0.000000 8 C 2.813013 4.090812 0.000000 9 H 2.240107 3.851545 1.080724 0.000000 10 H 3.851545 5.170135 1.080368 1.803537 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.734154 0.579273 2 1 0 0.000000 1.184928 1.576791 3 6 0 0.000000 -0.734154 0.579273 4 1 0 0.000000 -1.184928 1.576791 5 6 0 0.000000 1.505526 -0.510630 6 1 0 0.000000 1.120053 -1.520271 7 1 0 0.000000 2.585067 -0.468377 8 6 0 0.000000 -1.505526 -0.510630 9 1 0 0.000000 -1.120053 -1.520271 10 1 0 0.000000 -2.585067 -0.468377 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7028425 5.8654049 4.5705143 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7024002620 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "H:\_Transition Structures\butadiene.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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887905. 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. Fock symm off for IB=3 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=2.48D-07 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469142017465E-01 A.U. after 8 cycles NFock= 7 Conv=0.46D-08 -V/T= 1.0036 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 -0.000001080 -0.000001879 0.000061991 2 1 0.000000041 0.000000071 -0.000021379 3 6 0.000001080 0.000001879 0.000061991 4 1 -0.000000041 -0.000000071 -0.000021379 5 6 -0.000022157 -0.000038553 -0.000039680 6 1 0.000000402 0.000000699 -0.000005190 7 1 0.000001699 0.000002956 0.000004258 8 6 0.000022157 0.000038553 -0.000039680 9 1 -0.000000402 -0.000000699 -0.000005190 10 1 -0.000001699 -0.000002956 0.000004258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061991 RMS 0.000022969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056403 RMS 0.000017710 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -9.65D-07 DEPred=-9.54D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.75D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.02070 0.02070 0.08917 0.13229 0.16000 Eigenvalues --- 0.16000 0.16000 0.16049 0.22000 0.22804 Eigenvalues --- 0.32207 0.36910 0.37230 0.37230 0.37230 Eigenvalues --- 0.37245 0.45389 0.46179 0.50541 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.71316645D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00350 0.00115 -0.00465 Iteration 1 RMS(Cart)= 0.00014825 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.50D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06857 -0.00002 -0.00001 -0.00007 -0.00008 2.06850 R2 2.77470 0.00004 0.00000 0.00007 0.00008 2.77478 R3 2.52326 0.00006 0.00000 0.00014 0.00014 2.52340 R4 2.06857 -0.00002 -0.00001 -0.00007 -0.00008 2.06850 R5 2.52326 0.00006 0.00000 0.00014 0.00014 2.52340 R6 2.04227 0.00001 0.00000 0.00001 0.00001 2.04228 R7 2.04160 0.00000 0.00000 -0.00002 -0.00002 2.04158 R8 2.04227 0.00001 0.00000 0.00001 0.00001 2.04228 R9 2.04160 0.00000 0.00000 -0.00002 -0.00002 2.04158 A1 1.99523 0.00000 0.00001 0.00004 0.00005 1.99528 A2 2.10126 -0.00002 0.00000 -0.00012 -0.00012 2.10114 A3 2.18670 0.00002 -0.00001 0.00008 0.00006 2.18677 A4 1.99523 0.00000 0.00001 0.00004 0.00005 1.99528 A5 2.18670 0.00002 -0.00001 0.00008 0.00006 2.18677 A6 2.10126 -0.00002 0.00000 -0.00012 -0.00012 2.10114 A7 2.16098 0.00000 0.00001 0.00001 0.00002 2.16099 A8 2.14758 -0.00001 0.00001 -0.00007 -0.00006 2.14753 A9 1.97463 0.00000 -0.00002 0.00006 0.00004 1.97467 A10 2.16098 0.00000 0.00001 0.00001 0.00002 2.16099 A11 2.14758 -0.00001 0.00001 -0.00007 -0.00006 2.14753 A12 1.97463 0.00000 -0.00002 0.00006 0.00004 1.97467 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000351 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-1.486339D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0946 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4683 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3353 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.0946 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3353 -DE/DX = 0.0001 ! ! R6 R(5,6) 1.0807 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0804 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0807 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.318 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.3933 -DE/DX = 0.0 ! ! A3 A(3,1,5) 125.2887 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.318 -DE/DX = 0.0 ! ! A5 A(1,3,8) 125.2887 -DE/DX = 0.0 ! ! A6 A(4,3,8) 120.3933 -DE/DX = 0.0 ! ! A7 A(1,5,6) 123.8148 -DE/DX = 0.0 ! ! A8 A(1,5,7) 123.0473 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.1378 -DE/DX = 0.0 ! ! A10 A(3,8,9) 123.8148 -DE/DX = 0.0 ! ! A11 A(3,8,10) 123.0473 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1378 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 180.0 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 180.0 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 0.0 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) 0.0 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) 180.0 -DE/DX = 0.0 ! ! D9 D(1,3,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(1,3,8,10) 180.0 -DE/DX = 0.0 ! ! D11 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D12 D(4,3,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.183178 -0.567507 0.824751 2 1 0 -1.407792 -0.958335 1.822270 3 6 0 -0.451544 0.705536 0.824751 4 1 0 -0.226931 1.096364 1.822270 5 6 0 -1.567541 -1.236298 -0.265151 6 1 0 -1.375466 -0.902087 -1.274793 7 1 0 -2.105459 -2.172275 -0.222899 8 6 0 -0.067182 1.374327 -0.265151 9 1 0 -0.259257 1.040116 -1.274793 10 1 0 0.470736 2.310304 -0.222899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094642 0.000000 3 C 1.468308 2.162850 0.000000 4 H 2.162850 2.369857 1.094642 0.000000 5 C 1.335254 2.111897 2.490794 3.405271 0.000000 6 H 2.134714 3.097742 2.801101 3.860665 1.080724 7 H 2.126840 2.478528 3.480632 4.289007 1.080368 8 C 2.490794 3.405271 1.335254 2.111897 3.011053 9 H 2.801101 3.860665 2.134714 3.097742 2.813013 10 H 3.480632 4.289007 2.126840 2.478528 4.090812 6 7 8 9 10 6 H 0.000000 7 H 1.803537 0.000000 8 C 2.813013 4.090812 0.000000 9 H 2.240107 3.851545 1.080724 0.000000 10 H 3.851545 5.170135 1.080368 1.803537 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.734154 0.579273 2 1 0 0.000000 1.184928 1.576791 3 6 0 0.000000 -0.734154 0.579273 4 1 0 0.000000 -1.184928 1.576791 5 6 0 0.000000 1.505526 -0.510630 6 1 0 0.000000 1.120053 -1.520271 7 1 0 0.000000 2.585067 -0.468377 8 6 0 0.000000 -1.505526 -0.510630 9 1 0 0.000000 -1.120053 -1.520271 10 1 0 0.000000 -2.585067 -0.468377 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7028425 5.8654049 4.5705143 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.03449 -0.94037 -0.80968 -0.67670 -0.62061 Alpha occ. eigenvalues -- -0.55082 -0.52088 -0.45602 -0.43938 -0.43743 Alpha occ. eigenvalues -- -0.35169 Alpha virt. eigenvalues -- 0.01104 0.07397 0.16136 0.18989 0.21342 Alpha virt. eigenvalues -- 0.21558 0.21592 0.23005 0.23271 0.23403 Alpha virt. eigenvalues -- 0.24474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113712 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862335 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.113712 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862335 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.323743 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848476 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.851734 0.000000 0.000000 0.000000 8 C 0.000000 4.323743 0.000000 0.000000 9 H 0.000000 0.000000 0.848476 0.000000 10 H 0.000000 0.000000 0.000000 0.851734 Mulliken charges: 1 1 C -0.113712 2 H 0.137665 3 C -0.113712 4 H 0.137665 5 C -0.323743 6 H 0.151524 7 H 0.148266 8 C -0.323743 9 H 0.151524 10 H 0.148266 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023953 3 C 0.023953 5 C -0.023953 8 C -0.023953 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0724 Tot= 0.0724 N-N= 7.070240026202D+01 E-N=-1.145196616326D+02 KE=-1.311518610710D+01 Symmetry A1 KE=-6.605693215202D+00 Symmetry A2 KE=-6.697961379786D-01 Symmetry B1 KE=-8.049221679935D-01 Symmetry B2 KE=-5.034774585928D+00 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RPM6|ZDO|C4H6|JEF15|27-Nov-2017|0| |# opt pm6 geom=connectivity integral=grid=ultrafine||butadiene||0,1|C ,-1.1831784866,-0.5675074232,0.8247511591|H,-1.4077920773,-0.958335070 4,1.8222696437|C,-0.4515442749,0.7055361087,0.8247511606|H,-0.22693068 68,1.0963637549,1.8222696462|C,-1.5675408371,-1.2362979171,-0.26515139 2|H,-1.3754658638,-0.9020874643,-1.2747926134|H,-2.1054587582,-2.17227 51025,-0.2228987381|C,-0.0671819215,1.3743266036,-0.2651513888|H,-0.25 92568922,1.0401161518,-1.274792611|H,0.4707359995,2.3103037889,-0.2228 987326||Version=EM64W-G09RevD.01|State=1-A1|HF=0.0469142|RMSD=4.583e-0 09|RMSF=2.297e-005|Dipole=0.,0.,0.0285011|PG=C02V [SGV(C4H6)]||@ ON THE CHOICE OF THE CORRECT LANGUAGE - I SPEAK SPANISH TO GOD, ITALIAN TO WOMEN, FRENCH TO MEN, AND GERMAN TO MY HORSE. -- CHARLES V Job cpu time: 0 days 0 hours 1 minutes 57.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 27 12:25:48 2017.