Entering Link 1 = C:\G09W\l1.exe PID= 1996. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 17-Mar-2013 ****************************************** %chk=F:\3rdyearcomplab\Module3\dielsalder\butadiene\but_opt_am1.chk --------------------------- # opt am1 geom=connectivity --------------------------- 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=700000,71=1/1,2,3; 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=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=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=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- butadiene opt ------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.40253 1.34483 0. C -1.69945 1.62057 0.00409 H 0.37027 2.12519 -0.00187 H -2.08789 2.64784 0.00588 H -2.47224 0.8402 0.00597 C 0.14215 -0.09563 -0.00254 C -0.64786 -1.1605 -0.00081 H 1.23792 -0.16943 -0.00587 H -0.25942 -2.18778 -0.0026 H -1.74363 -1.0867 0.00252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(2,4) 1.0983 estimate D2E/DX2 ! ! R5 R(2,5) 1.0983 estimate D2E/DX2 ! ! R6 R(6,7) 1.3259 estimate D2E/DX2 ! ! R7 R(6,8) 1.0983 estimate D2E/DX2 ! ! R8 R(7,9) 1.0983 estimate D2E/DX2 ! ! R9 R(7,10) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.718 estimate D2E/DX2 ! ! A2 A(2,1,6) 122.7159 estimate D2E/DX2 ! ! A3 A(3,1,6) 114.5661 estimate D2E/DX2 ! ! A4 A(1,2,4) 122.7159 estimate D2E/DX2 ! ! A5 A(1,2,5) 122.718 estimate D2E/DX2 ! ! A6 A(4,2,5) 114.5661 estimate D2E/DX2 ! ! A7 A(1,6,7) 122.7159 estimate D2E/DX2 ! ! A8 A(1,6,8) 114.5661 estimate D2E/DX2 ! ! A9 A(7,6,8) 122.718 estimate D2E/DX2 ! ! A10 A(6,7,9) 122.7159 estimate D2E/DX2 ! ! A11 A(6,7,10) 122.718 estimate D2E/DX2 ! ! A12 A(9,7,10) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -0.0002 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -179.9998 estimate D2E/DX2 ! ! D3 D(6,1,2,4) -179.9988 estimate D2E/DX2 ! ! D4 D(6,1,2,5) 0.0016 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -179.9987 estimate D2E/DX2 ! ! D7 D(3,1,6,7) -179.9987 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 0.0025 estimate D2E/DX2 ! ! D9 D(1,6,7,9) -179.9988 estimate D2E/DX2 ! ! D10 D(1,6,7,10) 0.0016 estimate D2E/DX2 ! ! D11 D(8,6,7,9) -0.0002 estimate D2E/DX2 ! ! D12 D(8,6,7,10) -179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-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 -0.402529 1.344828 0.000000 2 6 0 -1.699450 1.620567 0.004091 3 1 0 0.370266 2.125191 -0.001874 4 1 0 -2.087890 2.647845 0.005883 5 1 0 -2.472245 0.840204 0.005969 6 6 0 0.142145 -0.095632 -0.002539 7 6 0 -0.647859 -1.160500 -0.000812 8 1 0 1.237921 -0.169433 -0.005875 9 1 0 -0.259419 -2.187778 -0.002604 10 1 0 -1.743634 -1.086700 0.002520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098263 2.130353 0.000000 4 H 2.130336 1.098267 2.513117 0.000000 5 H 2.130353 1.098263 3.119474 1.848052 0.000000 6 C 1.540000 2.517311 2.232508 3.535505 2.776850 7 C 2.517311 2.973247 3.439817 4.071514 2.707627 8 H 2.232508 3.439817 2.453189 4.358693 3.845105 9 H 3.535505 4.071514 4.358693 5.169781 3.750379 10 H 2.776850 2.707627 3.845105 3.750379 2.060058 6 7 8 9 10 6 C 0.000000 7 C 1.325916 0.000000 8 H 1.098263 2.130353 0.000000 9 H 2.130336 1.098267 2.513117 0.000000 10 H 2.130353 1.098263 3.119474 1.848052 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.770000 0.594972 2 6 0 0.000000 1.486624 -0.520601 3 1 0 0.000022 1.226595 1.593823 4 1 0 0.000019 2.584890 -0.520601 5 1 0 -0.000026 1.030029 -1.519452 6 6 0 0.000000 -0.770000 0.594972 7 6 0 0.000000 -1.486624 -0.520601 8 1 0 -0.000022 -1.226595 1.593823 9 1 0 -0.000019 -2.584890 -0.520601 10 1 0 0.000026 -1.030029 -1.519452 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9706368 5.8826683 4.5441243 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.7850561167 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 11 11 NBsUse= 22 1.00D-04 NBFU= 11 11 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. Fock symm off for IB=2 I1= 1 I= 12 J= 9 Cut=1.00D-07 Err=2.67D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.549939917729E-01 A.U. after 11 cycles Convg = 0.2417D-08 -V/T = 1.0041 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.31164 -1.12908 -0.87259 -0.70659 -0.61536 Alpha occ. eigenvalues -- -0.54901 -0.51610 -0.45359 -0.43346 -0.43008 Alpha occ. eigenvalues -- -0.35129 Alpha virt. eigenvalues -- 0.02473 0.08090 0.13430 0.14667 0.15680 Alpha virt. eigenvalues -- 0.17012 0.18636 0.19262 0.20708 0.20765 Alpha virt. eigenvalues -- 0.22079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136896 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.214415 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.874628 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.886551 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.887510 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136896 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.214415 0.000000 0.000000 0.000000 8 H 0.000000 0.874628 0.000000 0.000000 9 H 0.000000 0.000000 0.886551 0.000000 10 H 0.000000 0.000000 0.000000 0.887510 Mulliken atomic charges: 1 1 C -0.136896 2 C -0.214415 3 H 0.125372 4 H 0.113449 5 H 0.112490 6 C -0.136896 7 C -0.214415 8 H 0.125372 9 H 0.113449 10 H 0.112490 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011524 2 C 0.011524 6 C -0.011524 7 C 0.011524 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0117 Tot= 0.0117 N-N= 6.978505611673D+01 E-N=-1.113553038100D+02 KE=-1.336720958951D+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 0.026532174 -0.058426384 -0.000119196 2 6 -0.005697966 0.001870598 0.000019295 3 1 0.000858996 -0.001156226 -0.000002907 4 1 0.000756062 0.000075727 -0.000001940 5 1 -0.000945406 0.000766571 0.000002922 6 6 -0.018763535 0.061363939 0.000097537 7 6 -0.003034727 -0.005172691 0.000005051 8 1 -0.000120931 0.001435310 0.000000850 9 1 0.000617007 0.000443472 -0.000001888 10 1 -0.000201674 -0.001200317 0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.061363939 RMS 0.016648749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060799595 RMS 0.010888435 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01763 0.01763 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.33875 0.60481 0.60481 RFO step: Lambda=-1.31405203D-02 EMin= 2.36824033D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05033298 RMS(Int)= 0.00088681 Iteration 2 RMS(Cart)= 0.00140089 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.47D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 0.00632 0.00000 0.01023 0.01023 2.51585 R2 2.07542 -0.00022 0.00000 -0.00062 -0.00062 2.07480 R3 2.91018 -0.06080 0.00000 -0.20380 -0.20380 2.70638 R4 2.07542 -0.00020 0.00000 -0.00056 -0.00056 2.07486 R5 2.07542 0.00012 0.00000 0.00034 0.00034 2.07576 R6 2.50562 0.00632 0.00000 0.01023 0.01023 2.51585 R7 2.07542 -0.00022 0.00000 -0.00062 -0.00062 2.07480 R8 2.07542 -0.00020 0.00000 -0.00056 -0.00056 2.07486 R9 2.07542 0.00012 0.00000 0.00034 0.00034 2.07576 A1 2.14183 -0.00155 0.00000 -0.00447 -0.00447 2.13736 A2 2.14180 0.00606 0.00000 0.02601 0.02601 2.16781 A3 1.99956 -0.00451 0.00000 -0.02154 -0.02154 1.97802 A4 2.14180 -0.00185 0.00000 -0.01070 -0.01070 2.13109 A5 2.14183 0.00218 0.00000 0.01261 0.01261 2.15444 A6 1.99956 -0.00033 0.00000 -0.00191 -0.00191 1.99765 A7 2.14180 0.00606 0.00000 0.02601 0.02601 2.16781 A8 1.99956 -0.00451 0.00000 -0.02154 -0.02154 1.97802 A9 2.14183 -0.00155 0.00000 -0.00447 -0.00447 2.13736 A10 2.14180 -0.00185 0.00000 -0.01070 -0.01070 2.13109 A11 2.14183 0.00218 0.00000 0.01261 0.01261 2.15444 A12 1.99956 -0.00033 0.00000 -0.00191 -0.00191 1.99765 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D3 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D4 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D5 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D6 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D7 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D8 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D9 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D10 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D11 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 Item Value Threshold Converged? Maximum Force 0.060800 0.000450 NO RMS Force 0.010888 0.000300 NO Maximum Displacement 0.137718 0.001800 NO RMS Displacement 0.051152 0.001200 NO Predicted change in Energy=-6.863429D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.397705 1.289002 -0.000056 2 6 0 -1.692281 1.599640 0.004055 3 1 0 0.391483 2.052314 -0.001984 4 1 0 -2.042658 2.640204 0.005746 5 1 0 -2.494763 0.849574 0.006039 6 6 0 0.108826 -0.050582 -0.002404 7 6 0 -0.656330 -1.140066 -0.000773 8 1 0 1.205611 -0.100750 -0.005734 9 1 0 -0.230559 -2.152121 -0.002674 10 1 0 -1.754319 -1.108624 0.002542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331331 0.000000 3 H 1.097937 2.132375 0.000000 4 H 2.128767 1.097971 2.504140 0.000000 5 H 2.142612 1.098444 3.126829 1.846823 0.000000 6 C 1.432154 2.442798 2.121807 3.445182 2.754818 7 C 2.442798 2.929028 3.359940 4.026461 2.708975 8 H 2.121807 3.359940 2.301847 4.250201 3.820473 9 H 3.445182 4.026461 4.250201 5.123490 3.759902 10 H 2.754818 2.708975 3.820473 3.759902 2.093516 6 7 8 9 10 6 C 0.000000 7 C 1.331331 0.000000 8 H 1.097937 2.132375 0.000000 9 H 2.128767 1.097971 2.504140 0.000000 10 H 2.142612 1.098444 3.126829 1.846823 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 0.000004 0.716077 0.585050 2 6 0 -0.000004 1.464514 -0.515987 3 1 0 0.000018 1.150924 1.593203 4 1 0 0.000005 2.561745 -0.475685 5 1 0 -0.000026 1.046758 -1.531891 6 6 0 -0.000004 -0.716077 0.585050 7 6 0 0.000004 -1.464514 -0.515987 8 1 0 -0.000018 -1.150924 1.593203 9 1 0 -0.000005 -2.561745 -0.475685 10 1 0 0.000026 -1.046758 -1.531891 --------------------------------------------------------------------- Rotational constants (GHZ): 20.3007224 6.1715926 4.7327855 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.3492078324 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 11 11 NBsUse= 22 1.00D-04 NBFU= 11 11 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. Fock symm off for IB=2 I1= 1 I= 12 J= 9 Cut=1.00D-07 Err=6.02D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.500096907683E-01 A.U. after 10 cycles Convg = 0.9925D-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 -0.003540237 0.010024261 0.000016599 2 6 -0.006848832 0.007855526 0.000025946 3 1 0.000150944 0.007071792 0.000003702 4 1 0.000142203 0.000286520 -0.000000269 5 1 0.000411707 0.000373040 -0.000001257 6 6 0.003978020 -0.009858722 -0.000017819 7 6 0.000062256 -0.010421734 -0.000007026 8 1 0.004792214 -0.005202636 -0.000017484 9 1 0.000296200 -0.000120747 -0.000000953 10 1 0.000555525 -0.000007300 -0.000001440 ------------------------------------------------------------------- Cartesian Forces: Max 0.010421734 RMS 0.004258950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027380950 RMS 0.006142658 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.98D-03 DEPred=-6.86D-03 R= 7.26D-01 SS= 1.41D+00 RLast= 2.11D-01 DXNew= 5.0454D-01 6.3371D-01 Trust test= 7.26D-01 RLast= 2.11D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01772 0.01772 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.15637 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16130 0.19718 0.22000 Eigenvalues --- 0.33302 0.33874 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.46342 0.60481 0.61753 RFO step: Lambda=-1.60491222D-03 EMin= 2.36824033D-03 Quartic linear search produced a step of -0.22130. Iteration 1 RMS(Cart)= 0.05945988 RMS(Int)= 0.00066412 Iteration 2 RMS(Cart)= 0.00079076 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 3.78D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51585 0.00811 -0.00226 0.01423 0.01196 2.52781 R2 2.07480 0.00502 0.00014 0.01124 0.01138 2.08618 R3 2.70638 0.02738 0.04510 -0.01061 0.03449 2.74087 R4 2.07486 0.00023 0.00012 0.00029 0.00042 2.07528 R5 2.07576 -0.00056 -0.00008 -0.00113 -0.00121 2.07455 R6 2.51585 0.00811 -0.00226 0.01423 0.01196 2.52781 R7 2.07480 0.00502 0.00014 0.01124 0.01138 2.08618 R8 2.07486 0.00023 0.00012 0.00029 0.00042 2.07528 R9 2.07576 -0.00056 -0.00008 -0.00113 -0.00121 2.07455 A1 2.13736 -0.00931 0.00099 -0.04105 -0.04006 2.09730 A2 2.16781 0.00828 -0.00576 0.04055 0.03479 2.20260 A3 1.97802 0.00102 0.00477 0.00050 0.00527 1.98328 A4 2.13109 -0.00031 0.00237 -0.00662 -0.00425 2.12685 A5 2.15444 0.00014 -0.00279 0.00675 0.00396 2.15840 A6 1.99765 0.00016 0.00042 -0.00013 0.00029 1.99794 A7 2.16781 0.00828 -0.00576 0.04055 0.03479 2.20260 A8 1.97802 0.00102 0.00477 0.00050 0.00527 1.98328 A9 2.13736 -0.00931 0.00099 -0.04105 -0.04006 2.09730 A10 2.13109 -0.00031 0.00237 -0.00662 -0.00425 2.12685 A11 2.15444 0.00014 -0.00279 0.00675 0.00396 2.15840 A12 1.99765 0.00016 0.00042 -0.00013 0.00029 1.99794 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D2 -3.14158 0.00000 0.00000 0.00001 0.00000 -3.14158 D3 -3.14159 0.00000 0.00000 -0.00003 -0.00002 3.14157 D4 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D5 0.00002 0.00000 -0.00001 0.00005 0.00005 0.00007 D6 -3.14157 0.00000 0.00000 0.00002 0.00002 -3.14155 D7 -3.14157 0.00000 0.00000 0.00002 0.00002 -3.14155 D8 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 D9 -3.14159 0.00000 0.00000 -0.00003 -0.00002 3.14157 D10 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D11 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D12 -3.14158 0.00000 0.00000 0.00001 0.00000 -3.14158 Item Value Threshold Converged? Maximum Force 0.027381 0.000450 NO RMS Force 0.006143 0.000300 NO Maximum Displacement 0.168447 0.001800 NO RMS Displacement 0.059448 0.001200 NO Predicted change in Energy=-1.349695D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.418886 1.290749 -0.000002 2 6 0 -1.707975 1.647921 0.004135 3 1 0 0.370576 2.062415 -0.001924 4 1 0 -2.017535 2.701577 0.005712 5 1 0 -2.538428 0.929923 0.006228 6 6 0 0.094099 -0.065906 -0.002358 7 6 0 -0.636152 -1.186651 -0.000865 8 1 0 1.196617 -0.122158 -0.005710 9 1 0 -0.171114 -2.181517 -0.002875 10 1 0 -1.733896 -1.197763 0.002418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337661 0.000000 3 H 1.103957 2.119484 0.000000 4 H 2.132169 1.098191 2.472177 0.000000 5 H 2.150044 1.097805 3.121683 1.846642 0.000000 6 C 1.450405 2.486909 2.146204 3.481096 2.814596 7 C 2.486909 3.030449 3.401460 4.126328 2.845802 8 H 2.146204 3.401460 2.335533 4.278362 3.880410 9 H 3.481096 4.126328 4.278362 5.220532 3.909644 10 H 2.814596 2.845802 3.880410 3.909644 2.274716 6 7 8 9 10 6 C 0.000000 7 C 1.337661 0.000000 8 H 1.103957 2.119484 0.000000 9 H 2.132169 1.098191 2.472177 0.000000 10 H 2.150044 1.097805 3.121683 1.846642 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 0.000012 0.725202 0.571454 2 6 0 -0.000012 1.515225 -0.507991 3 1 0 0.000024 1.167767 1.582819 4 1 0 -0.000008 2.610266 -0.424880 5 1 0 -0.000038 1.137358 -1.538716 6 6 0 -0.000012 -0.725202 0.571454 7 6 0 0.000012 -1.515225 -0.507991 8 1 0 -0.000024 -1.167767 1.582819 9 1 0 0.000008 -2.610266 -0.424880 10 1 0 0.000038 -1.137358 -1.538716 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8780349 5.8214333 4.5521539 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9103771074 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 11 11 NBsUse= 22 1.00D-04 NBFU= 11 11 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. Fock symm off for IB=2 I1= 1 I= 12 J= 9 Cut=1.00D-07 Err=8.65D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.489208843695E-01 A.U. after 10 cycles Convg = 0.4764D-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 -0.004385955 -0.001400350 0.000015893 2 6 0.003601284 -0.000968720 -0.000012095 3 1 -0.000293026 0.001738515 0.000001048 4 1 0.000520215 -0.000055478 -0.000001852 5 1 0.001088889 -0.000719328 -0.000003737 6 6 -0.004215193 -0.001852002 0.000008086 7 6 0.002059335 0.003109170 -0.000003687 8 1 0.000930575 -0.001497439 -0.000002825 9 1 0.000353357 0.000385802 -0.000000583 10 1 0.000340520 0.001259830 -0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.004385955 RMS 0.001636883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005486786 RMS 0.001745633 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= -1.09D-03 DEPred=-1.35D-03 R= 8.07D-01 SS= 1.41D+00 RLast= 8.66D-02 DXNew= 8.4853D-01 2.5966D-01 Trust test= 8.07D-01 RLast= 8.66D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01735 0.01735 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.12671 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16189 0.22000 0.22024 Eigenvalues --- 0.33013 0.33874 0.33875 0.33875 0.33875 Eigenvalues --- 0.33881 0.48232 0.60481 0.76686 RFO step: Lambda=-1.99544584D-04 EMin= 2.36824033D-03 Quartic linear search produced a step of -0.11608. Iteration 1 RMS(Cart)= 0.01707507 RMS(Int)= 0.00008549 Iteration 2 RMS(Cart)= 0.00010073 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 2.07D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52781 -0.00549 -0.00139 -0.00551 -0.00690 2.52092 R2 2.08618 0.00101 -0.00132 0.00442 0.00310 2.08927 R3 2.74087 -0.00150 -0.00400 0.00426 0.00025 2.74112 R4 2.07528 -0.00020 -0.00005 -0.00041 -0.00046 2.07482 R5 2.07455 -0.00035 0.00014 -0.00108 -0.00094 2.07361 R6 2.52781 -0.00549 -0.00139 -0.00551 -0.00690 2.52092 R7 2.08618 0.00101 -0.00132 0.00442 0.00310 2.08927 R8 2.07528 -0.00020 -0.00005 -0.00041 -0.00046 2.07482 R9 2.07455 -0.00035 0.00014 -0.00108 -0.00094 2.07361 A1 2.09730 -0.00023 0.00465 -0.00938 -0.00473 2.09257 A2 2.20260 -0.00256 -0.00404 -0.00439 -0.00843 2.19417 A3 1.98328 0.00279 -0.00061 0.01377 0.01316 1.99645 A4 2.12685 0.00020 0.00049 0.00060 0.00110 2.12794 A5 2.15840 -0.00140 -0.00046 -0.00693 -0.00739 2.15101 A6 1.99794 0.00120 -0.00003 0.00633 0.00629 2.00423 A7 2.20260 -0.00256 -0.00404 -0.00439 -0.00843 2.19417 A8 1.98328 0.00279 -0.00061 0.01377 0.01316 1.99645 A9 2.09730 -0.00023 0.00465 -0.00938 -0.00473 2.09257 A10 2.12685 0.00020 0.00049 0.00060 0.00110 2.12794 A11 2.15840 -0.00140 -0.00046 -0.00693 -0.00739 2.15101 A12 1.99794 0.00120 -0.00003 0.00633 0.00629 2.00423 D1 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D2 -3.14158 0.00000 0.00000 -0.00002 -0.00003 3.14158 D3 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14158 D4 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D5 0.00007 0.00000 -0.00001 -0.00007 -0.00007 0.00000 D6 -3.14155 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D7 -3.14155 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D8 0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 D9 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14158 D10 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D11 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D12 -3.14158 0.00000 0.00000 -0.00002 -0.00003 3.14158 Item Value Threshold Converged? Maximum Force 0.005487 0.000450 NO RMS Force 0.001746 0.000300 NO Maximum Displacement 0.052736 0.001800 NO RMS Displacement 0.017070 0.001200 NO Predicted change in Energy=-1.183776D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.415302 1.292176 0.000006 2 6 0 -1.703832 1.637521 0.004115 3 1 0 0.365092 2.075327 -0.001886 4 1 0 -2.023347 2.687947 0.005719 5 1 0 -2.522451 0.906804 0.006144 6 6 0 0.097731 -0.064605 -0.002386 7 6 0 -0.639927 -1.176112 -0.000846 8 1 0 1.201049 -0.135468 -0.005746 9 1 0 -0.184491 -2.175142 -0.002829 10 1 0 -1.737214 -1.169856 0.002466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334012 0.000000 3 H 1.105597 2.114747 0.000000 4 H 2.129324 1.097947 2.465766 0.000000 5 H 2.142108 1.097310 3.115030 1.849750 0.000000 6 C 1.450539 2.478488 2.156569 3.474993 2.794469 7 C 2.478488 3.008063 3.403222 4.104247 2.807576 8 H 2.156569 3.403222 2.363568 4.285853 3.866642 9 H 3.474993 4.104247 4.285853 5.199144 3.868401 10 H 2.794469 2.807576 3.866642 3.868401 2.220164 6 7 8 9 10 6 C 0.000000 7 C 1.334012 0.000000 8 H 1.105597 2.114747 0.000000 9 H 2.129324 1.097947 2.465766 0.000000 10 H 2.142108 1.097310 3.115030 1.849750 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.725269 0.573960 2 6 0 0.000000 1.504032 -0.509146 3 1 0 0.000019 1.181784 1.580905 4 1 0 0.000014 2.599572 -0.436489 5 1 0 -0.000008 1.110082 -1.533300 6 6 0 0.000000 -0.725269 0.573960 7 6 0 0.000000 -1.504032 -0.509146 8 1 0 -0.000019 -1.181784 1.580905 9 1 0 -0.000014 -2.599572 -0.436489 10 1 0 0.000008 -1.110082 -1.533300 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8169512 5.8877765 4.5896576 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0041439225 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 11 11 NBsUse= 22 1.00D-04 NBFU= 11 11 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. Fock symm off for IB=2 I1= 1 I= 12 J= 9 Cut=1.00D-07 Err=1.58D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.488022412698E-01 A.U. after 9 cycles Convg = 0.7144D-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 0.001672304 -0.000999940 -0.000007912 2 6 -0.001171474 0.000619341 0.000003767 3 1 -0.000225879 -0.000038659 0.000001297 4 1 0.000083720 -0.000024621 0.000000067 5 1 -0.000076670 -0.000301919 0.000000250 6 6 0.000592315 0.001856260 0.000001598 7 6 -0.000468598 -0.001239502 0.000000806 8 1 -0.000194948 -0.000120468 -0.000000123 9 1 0.000046482 0.000073854 -0.000000430 10 1 -0.000257253 0.000175653 0.000000681 ------------------------------------------------------------------- Cartesian Forces: Max 0.001856260 RMS 0.000616963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001200535 RMS 0.000354329 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= -1.19D-04 DEPred=-1.18D-04 R= 1.00D+00 SS= 1.41D+00 RLast= 2.90D-02 DXNew= 8.4853D-01 8.6995D-02 Trust test= 1.00D+00 RLast= 2.90D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01723 0.01723 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.11814 0.15751 0.16000 Eigenvalues --- 0.16000 0.16000 0.16033 0.20015 0.22000 Eigenvalues --- 0.32903 0.33866 0.33875 0.33875 0.33875 Eigenvalues --- 0.34016 0.53663 0.60481 0.82683 RFO step: Lambda=-9.29215132D-06 EMin= 2.36824017D-03 Quartic linear search produced a step of -0.00705. Iteration 1 RMS(Cart)= 0.00219545 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.72D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52092 0.00120 0.00005 0.00180 0.00185 2.52277 R2 2.08927 -0.00019 -0.00002 -0.00015 -0.00017 2.08911 R3 2.74112 -0.00080 0.00000 -0.00205 -0.00205 2.73907 R4 2.07482 -0.00005 0.00000 -0.00016 -0.00016 2.07466 R5 2.07361 0.00026 0.00001 0.00068 0.00069 2.07430 R6 2.52092 0.00120 0.00005 0.00180 0.00185 2.52277 R7 2.08927 -0.00019 -0.00002 -0.00015 -0.00017 2.08911 R8 2.07482 -0.00005 0.00000 -0.00016 -0.00016 2.07466 R9 2.07361 0.00026 0.00001 0.00068 0.00069 2.07430 A1 2.09257 -0.00001 0.00003 -0.00133 -0.00130 2.09128 A2 2.19417 -0.00026 0.00006 -0.00101 -0.00095 2.19321 A3 1.99645 0.00027 -0.00009 0.00234 0.00225 1.99870 A4 2.12794 0.00002 -0.00001 0.00011 0.00010 2.12805 A5 2.15101 -0.00019 0.00005 -0.00155 -0.00149 2.14952 A6 2.00423 0.00017 -0.00004 0.00144 0.00139 2.00562 A7 2.19417 -0.00026 0.00006 -0.00101 -0.00095 2.19321 A8 1.99645 0.00027 -0.00009 0.00234 0.00225 1.99870 A9 2.09257 -0.00001 0.00003 -0.00133 -0.00130 2.09128 A10 2.12794 0.00002 -0.00001 0.00011 0.00010 2.12805 A11 2.15101 -0.00019 0.00005 -0.00155 -0.00149 2.14952 A12 2.00423 0.00017 -0.00004 0.00144 0.00139 2.00562 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D3 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14158 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.00000 0.00000 0.00000 0.00002 0.00003 0.00002 D6 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D7 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D8 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D9 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14158 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D12 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 Item Value Threshold Converged? Maximum Force 0.001201 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.006661 0.001800 NO RMS Displacement 0.002196 0.001200 NO Predicted change in Energy=-4.648453D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.413939 1.292112 -0.000007 2 6 0 -1.703745 1.636481 0.004108 3 1 0 0.364627 2.076955 -0.001878 4 1 0 -2.024345 2.686491 0.005725 5 1 0 -2.520844 0.903521 0.006138 6 6 0 0.098710 -0.063655 -0.002379 7 6 0 -0.640550 -1.175275 -0.000837 8 1 0 1.201777 -0.136996 -0.005754 9 1 0 -0.186203 -2.174711 -0.002827 10 1 0 -1.738181 -1.166331 0.002471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334993 0.000000 3 H 1.105508 2.114762 0.000000 4 H 2.130195 1.097864 2.465518 0.000000 5 H 2.142449 1.097673 3.114957 1.850809 0.000000 6 C 1.449455 2.477772 2.157064 3.474296 2.792412 7 C 2.477772 3.006058 3.404025 4.102215 2.803025 8 H 2.157064 3.404025 2.366943 4.287199 3.865324 9 H 3.474296 4.102215 4.287199 5.197126 3.863436 10 H 2.792412 2.803025 3.865324 3.863436 2.212886 6 7 8 9 10 6 C 0.000000 7 C 1.334993 0.000000 8 H 1.105508 2.114762 0.000000 9 H 2.130195 1.097864 2.465518 0.000000 10 H 2.142449 1.097673 3.114957 1.850809 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 0.000004 0.724728 0.574890 2 6 0 -0.000004 1.503029 -0.509754 3 1 0 0.000006 1.183471 1.580724 4 1 0 -0.000008 2.598563 -0.438260 5 1 0 -0.000017 1.106443 -1.533280 6 6 0 -0.000004 -0.724728 0.574890 7 6 0 0.000004 -1.503029 -0.509754 8 1 0 -0.000006 -1.183471 1.580724 9 1 0 0.000008 -2.598563 -0.438260 10 1 0 0.000017 -1.106443 -1.533280 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7807768 5.8953317 4.5924829 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0065034938 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 11 11 NBsUse= 22 1.00D-04 NBFU= 11 11 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. Fock symm off for IB=2 I1= 1 I= 12 J= 9 Cut=1.00D-07 Err=1.11D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487973411549E-01 A.U. after 8 cycles Convg = 0.8504D-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 0.000167729 0.000121009 0.000001028 2 6 -0.000172029 0.000094341 0.000001057 3 1 -0.000111499 -0.000113921 -0.000000204 4 1 0.000069553 -0.000072685 -0.000000613 5 1 0.000041613 -0.000016486 -0.000000409 6 6 0.000205823 0.000020243 -0.000002070 7 6 -0.000066571 -0.000184563 -0.000000392 8 1 -0.000158976 0.000011646 0.000000958 9 1 0.000004061 0.000100521 0.000000407 10 1 0.000020296 0.000039895 0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205823 RMS 0.000088997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000159401 RMS 0.000051060 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.90D-06 DEPred=-4.65D-06 R= 1.05D+00 SS= 1.41D+00 RLast= 5.98D-03 DXNew= 8.4853D-01 1.7948D-02 Trust test= 1.05D+00 RLast= 5.98D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01720 0.01720 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.11773 0.15376 0.16000 Eigenvalues --- 0.16000 0.16000 0.16188 0.19797 0.22000 Eigenvalues --- 0.33511 0.33652 0.33875 0.33875 0.33875 Eigenvalues --- 0.34674 0.53232 0.60481 0.81843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.58899695D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05679 -0.05679 Iteration 1 RMS(Cart)= 0.00025382 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.94D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52277 0.00006 0.00011 0.00002 0.00013 2.52290 R2 2.08911 -0.00016 -0.00001 -0.00049 -0.00050 2.08861 R3 2.73907 0.00001 -0.00012 0.00016 0.00004 2.73911 R4 2.07466 -0.00009 -0.00001 -0.00028 -0.00028 2.07438 R5 2.07430 -0.00002 0.00004 -0.00009 -0.00005 2.07425 R6 2.52277 0.00006 0.00011 0.00002 0.00013 2.52290 R7 2.08911 -0.00016 -0.00001 -0.00049 -0.00050 2.08861 R8 2.07466 -0.00009 -0.00001 -0.00028 -0.00028 2.07438 R9 2.07430 -0.00002 0.00004 -0.00009 -0.00005 2.07425 A1 2.09128 0.00001 -0.00007 0.00007 0.00000 2.09128 A2 2.19321 -0.00001 -0.00005 -0.00006 -0.00012 2.19310 A3 1.99870 0.00000 0.00013 -0.00001 0.00012 1.99881 A4 2.12805 -0.00003 0.00001 -0.00022 -0.00022 2.12783 A5 2.14952 -0.00002 -0.00008 -0.00014 -0.00022 2.14929 A6 2.00562 0.00006 0.00008 0.00036 0.00044 2.00606 A7 2.19321 -0.00001 -0.00005 -0.00006 -0.00012 2.19310 A8 1.99870 0.00000 0.00013 -0.00001 0.00012 1.99881 A9 2.09128 0.00001 -0.00007 0.00007 0.00000 2.09128 A10 2.12805 -0.00003 0.00001 -0.00022 -0.00022 2.12783 A11 2.14952 -0.00002 -0.00008 -0.00014 -0.00022 2.14929 A12 2.00562 0.00006 0.00008 0.00036 0.00044 2.00606 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D3 3.14158 0.00000 0.00000 0.00003 0.00002 -3.14158 D4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 D6 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D7 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D8 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 D9 3.14158 0.00000 0.00000 0.00003 0.00002 -3.14158 D10 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.000803 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in Energy=-1.540843D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.335 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.1055 -DE/DX = -0.0002 ! ! R3 R(1,6) 1.4495 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0979 -DE/DX = -0.0001 ! ! R5 R(2,5) 1.0977 -DE/DX = 0.0 ! ! R6 R(6,7) 1.335 -DE/DX = 0.0001 ! ! R7 R(6,8) 1.1055 -DE/DX = -0.0002 ! ! R8 R(7,9) 1.0979 -DE/DX = -0.0001 ! ! R9 R(7,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.8212 -DE/DX = 0.0 ! ! A2 A(2,1,6) 125.6618 -DE/DX = 0.0 ! ! A3 A(3,1,6) 114.5169 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.928 -DE/DX = 0.0 ! ! A5 A(1,2,5) 123.1583 -DE/DX = 0.0 ! ! A6 A(4,2,5) 114.9137 -DE/DX = 0.0001 ! ! A7 A(1,6,7) 125.6618 -DE/DX = 0.0 ! ! A8 A(1,6,8) 114.5169 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.8212 -DE/DX = 0.0 ! ! A10 A(6,7,9) 121.928 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.1583 -DE/DX = 0.0 ! ! A12 A(9,7,10) 114.9137 -DE/DX = 0.0001 ! ! D1 D(3,1,2,4) 0.0001 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 180.0007 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) -180.0007 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) -0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 0.0014 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -179.9994 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -179.9994 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -0.0002 -DE/DX = 0.0 ! ! D9 D(1,6,7,9) -180.0007 -DE/DX = 0.0 ! ! D10 D(1,6,7,10) -0.0002 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.0001 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) 180.0007 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.413939 1.292112 -0.000007 2 6 0 -1.703745 1.636481 0.004108 3 1 0 0.364627 2.076955 -0.001878 4 1 0 -2.024345 2.686491 0.005725 5 1 0 -2.520844 0.903521 0.006138 6 6 0 0.098710 -0.063655 -0.002379 7 6 0 -0.640550 -1.175275 -0.000837 8 1 0 1.201777 -0.136996 -0.005754 9 1 0 -0.186203 -2.174711 -0.002827 10 1 0 -1.738181 -1.166331 0.002471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334993 0.000000 3 H 1.105508 2.114762 0.000000 4 H 2.130195 1.097864 2.465518 0.000000 5 H 2.142449 1.097673 3.114957 1.850809 0.000000 6 C 1.449455 2.477772 2.157064 3.474296 2.792412 7 C 2.477772 3.006058 3.404025 4.102215 2.803025 8 H 2.157064 3.404025 2.366943 4.287199 3.865324 9 H 3.474296 4.102215 4.287199 5.197126 3.863436 10 H 2.792412 2.803025 3.865324 3.863436 2.212886 6 7 8 9 10 6 C 0.000000 7 C 1.334993 0.000000 8 H 1.105508 2.114762 0.000000 9 H 2.130195 1.097864 2.465518 0.000000 10 H 2.142449 1.097673 3.114957 1.850809 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 0.000004 0.724728 0.574890 2 6 0 -0.000004 1.503029 -0.509754 3 1 0 0.000006 1.183471 1.580724 4 1 0 -0.000008 2.598563 -0.438260 5 1 0 -0.000017 1.106443 -1.533280 6 6 0 -0.000004 -0.724728 0.574890 7 6 0 0.000004 -1.503029 -0.509754 8 1 0 -0.000006 -1.183471 1.580724 9 1 0 0.000008 -2.598563 -0.438260 10 1 0 0.000017 -1.106443 -1.533280 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7807768 5.8953317 4.5924829 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.32732 -1.12529 -0.88830 -0.70104 -0.61962 Alpha occ. eigenvalues -- -0.55140 -0.51389 -0.44829 -0.44172 -0.43751 Alpha occ. eigenvalues -- -0.34382 Alpha virt. eigenvalues -- 0.01709 0.08503 0.14486 0.14516 0.15730 Alpha virt. eigenvalues -- 0.16931 0.18712 0.18929 0.20814 0.21074 Alpha virt. eigenvalues -- 0.21981 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136285 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207999 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.880327 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.887345 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.888044 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136285 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.207999 0.000000 0.000000 0.000000 8 H 0.000000 0.880327 0.000000 0.000000 9 H 0.000000 0.000000 0.887345 0.000000 10 H 0.000000 0.000000 0.000000 0.888044 Mulliken atomic charges: 1 1 C -0.136285 2 C -0.207999 3 H 0.119673 4 H 0.112655 5 H 0.111956 6 C -0.136285 7 C -0.207999 8 H 0.119673 9 H 0.112655 10 H 0.111956 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016613 2 C 0.016613 6 C -0.016613 7 C 0.016613 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0414 Tot= 0.0414 N-N= 7.000650349376D+01 E-N=-1.117201790548D+02 KE=-1.339883417339D+01 1|1|UNPC-CHWS-LAP62|FOpt|RAM1|ZDO|C4H6|HL1910|17-Mar-2013|0||# opt am1 geom=connectivity||butadiene opt||0,1|C,-0.4139394925,1.2921120743,-0 .000007333|C,-1.7037453953,1.6364813563,0.0041080326|H,0.3646268144,2. 0769551159,-0.0018780707|H,-2.0243453989,2.6864906075,0.0057246824|H,- 2.5208440847,0.9035207118,0.0061380952|C,0.0987102046,-0.063655308,-0. 0023789811|C,-0.6405496906,-1.1752752235,-0.0008374755|H,1.2017774305, -0.1369962773,-0.0057540853|H,-0.1862031546,-2.1747108994,-0.002826999 8|H,-1.7381811232,-1.1663314641,0.0024705745||Version=EM64W-G09RevC.01 |State=1-A|HF=0.0487973|RMSD=8.504e-009|RMSF=8.900e-005|Dipole=-0.0152 483,-0.0057658,0.0000425|PG=C02 [X(C4H6)]||@ The chemist is a guest at the physicist's table and frequently dines well. -- Richard Bersohn Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 17 05:34:08 2013.