Entering Link 1 = C:\G09W\l1.exe PID= 7172. 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 29-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\smw110\Desktop\Week_2\3i_butadiene_optfreq_AM1.chk -------------------------------- # opt freq 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 Optfreq AM1 --------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.97891 2.23825 1.17498 H -2.44575 2.23825 2.10268 H -4.04891 2.23825 1.17498 C -2.30364 2.23825 0. H -2.8368 2.23825 -0.9277 C -0.76364 2.23825 0. H -0.23047 2.23825 -0.9277 C -0.08139 2.23825 1.17094 H -0.60896 2.22555 2.10176 H 0.98851 2.25098 1.16463 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) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.3552 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(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 119.8865 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.2269 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.2269 estimate D2E/DX2 ! ! A11 A(6,8,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 180.0 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 0.7866 estimate D2E/DX2 ! ! D10 D(4,6,8,10) -179.2134 estimate D2E/DX2 ! ! D11 D(7,6,8,9) -179.2134 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.7866 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 -2.978910 2.238246 1.174977 2 1 0 -2.445747 2.238246 2.102682 3 1 0 -4.048910 2.238246 1.174977 4 6 0 -2.303636 2.238246 0.000000 5 1 0 -2.836800 2.238246 -0.927705 6 6 0 -0.763636 2.238246 0.000000 7 1 0 -0.230472 2.238246 -0.927705 8 6 0 -0.081393 2.238246 1.170944 9 1 0 -0.608960 2.225554 2.101757 10 1 0 0.988513 2.250982 1.164631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 3.460518 3.753756 4.359099 2.271265 2.606327 8 C 2.897521 2.541320 3.967520 2.511867 3.463611 9 H 2.544749 1.836831 3.562631 2.699902 3.760462 10 H 3.967457 3.560090 5.037450 3.492102 4.360166 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.103938 0.000000 9 H 2.107479 3.053040 1.070000 0.000000 10 H 2.103938 2.421561 1.070000 1.852234 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.447604 -0.548746 0.000948 2 1 0 -0.914927 -1.476730 0.001340 3 1 0 -2.517604 -0.548184 0.001384 4 6 0 -0.771714 0.625877 -0.000098 5 1 0 -1.304391 1.553861 -0.000490 6 6 0 0.768286 0.625069 -0.000725 7 1 0 1.301936 1.552494 -0.001551 8 6 0 1.449915 -0.546233 -0.000233 9 1 0 0.921855 -1.476776 -0.012100 10 1 0 2.519829 -0.540472 0.012063 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1265302 6.1247649 4.6392147 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A 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 70.0900957858 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.633007889671E-01 A.U. after 12 cycles Convg = 0.2682D-08 -V/T = 1.0047 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.31352 -1.12256 -0.87865 -0.71357 -0.62561 Alpha occ. eigenvalues -- -0.54541 -0.51580 -0.45732 -0.44315 -0.42839 Alpha occ. eigenvalues -- -0.34549 Alpha virt. eigenvalues -- 0.01876 0.07540 0.13926 0.15428 0.16393 Alpha virt. eigenvalues -- 0.17279 0.18751 0.19449 0.20389 0.20887 Alpha virt. eigenvalues -- 0.21773 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.217757 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.884655 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.885973 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138646 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.872213 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.139103 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 H 0.000000 0.000000 0.000000 0.000000 4 C 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 H 0.872966 0.000000 0.000000 0.000000 8 C 0.000000 4.217990 0.000000 0.000000 9 H 0.000000 0.000000 0.884906 0.000000 10 H 0.000000 0.000000 0.000000 0.885791 Mulliken atomic charges: 1 1 C -0.217757 2 H 0.115345 3 H 0.114027 4 C -0.138646 5 H 0.127787 6 C -0.139103 7 H 0.127034 8 C -0.217990 9 H 0.115094 10 H 0.114209 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011615 4 C -0.010859 6 C -0.012069 8 C 0.011313 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0017 Y= 0.0040 Z= -0.0008 Tot= 0.0045 N-N= 7.009009578581D+01 E-N=-1.118820037449D+02 KE=-1.339261117896D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023092631 0.000016489 -0.045571306 2 1 0.000484260 0.000021962 0.020546742 3 1 -0.019252805 0.000019988 0.004728875 4 6 0.057753589 -0.000327557 0.040275734 5 1 -0.001744120 0.000012600 -0.019559891 6 6 -0.056776559 0.000033028 0.039470668 7 1 0.001587717 0.000302493 -0.019926213 8 6 -0.024032449 -0.000042991 -0.045132553 9 1 -0.000371117 0.000098930 0.020582786 10 1 0.019258853 -0.000134942 0.004585157 ------------------------------------------------------------------- Cartesian Forces: Max 0.057753589 RMS 0.024069505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060333556 RMS 0.016236692 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 0.01459 0.01463 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-2.80021903D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.964 Iteration 1 RMS(Cart)= 0.12208123 RMS(Int)= 0.00587515 Iteration 2 RMS(Cart)= 0.00814104 RMS(Int)= 0.00002660 Iteration 3 RMS(Cart)= 0.00004113 RMS(Int)= 0.00000650 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01806 0.00000 0.04348 0.04348 2.06548 R2 2.02201 0.01925 0.00000 0.04636 0.04636 2.06837 R3 2.56096 -0.01975 0.00000 -0.03356 -0.03356 2.52740 R4 2.02201 0.01783 0.00000 0.04293 0.04293 2.06494 R5 2.91018 -0.06033 0.00000 -0.18569 -0.18569 2.72449 R6 2.02201 0.01807 0.00000 0.04351 0.04351 2.06551 R7 2.56096 -0.01984 0.00000 -0.03371 -0.03371 2.52725 R8 2.02201 0.01809 0.00000 0.04355 0.04355 2.06556 R9 2.02201 0.01923 0.00000 0.04630 0.04630 2.06831 A1 2.09241 -0.00980 0.00000 -0.05027 -0.05027 2.04214 A2 2.09836 0.01005 0.00000 0.05152 0.05152 2.14987 A3 2.09241 -0.00024 0.00000 -0.00125 -0.00125 2.09117 A4 2.09836 -0.00331 0.00000 -0.00255 -0.00255 2.09581 A5 2.09241 0.02328 0.00000 0.09047 0.09047 2.18288 A6 2.09241 -0.01996 0.00000 -0.08791 -0.08792 2.00450 A7 2.09241 -0.01977 0.00000 -0.08756 -0.08756 2.00485 A8 2.09836 0.02225 0.00000 0.08646 0.08646 2.18482 A9 2.09241 -0.00248 0.00000 0.00110 0.00110 2.09351 A10 2.09836 0.01008 0.00000 0.05168 0.05168 2.15004 A11 2.09241 -0.00029 0.00000 -0.00147 -0.00147 2.09094 A12 2.09241 -0.00979 0.00000 -0.05021 -0.05021 2.04221 D1 3.14159 0.00004 0.00000 0.00087 0.00088 -3.14072 D2 0.00000 0.00000 0.00000 -0.00019 -0.00020 -0.00020 D3 0.00000 0.00001 0.00000 0.00022 0.00023 0.00023 D4 3.14159 -0.00004 0.00000 -0.00084 -0.00085 3.14074 D5 3.14159 0.00005 0.00000 0.00141 0.00141 -3.14018 D6 0.00000 0.00007 0.00000 0.00196 0.00194 0.00194 D7 0.00000 0.00000 0.00000 0.00036 0.00038 0.00038 D8 3.14159 0.00003 0.00000 0.00090 0.00091 -3.14068 D9 0.01373 -0.00023 0.00000 -0.00404 -0.00405 0.00968 D10 -3.12786 -0.00030 0.00000 -0.00538 -0.00539 -3.13325 D11 -3.12786 -0.00020 0.00000 -0.00350 -0.00349 -3.13136 D12 0.01373 -0.00028 0.00000 -0.00484 -0.00483 0.00889 Item Value Threshold Converged? Maximum Force 0.060334 0.000450 NO RMS Force 0.016237 0.000300 NO Maximum Displacement 0.318926 0.001800 NO RMS Displacement 0.126123 0.001200 NO Predicted change in Energy=-1.524419D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.020681 2.237815 1.158895 2 1 0 -2.614515 2.238526 2.173633 3 1 0 -4.110724 2.237627 1.059854 4 6 0 -2.253427 2.237886 0.063419 5 1 0 -2.713714 2.237976 -0.927624 6 6 0 -0.811690 2.239128 0.061833 7 1 0 -0.353108 2.240386 -0.930335 8 6 0 -0.039953 2.238261 1.154058 9 1 0 -0.441719 2.227637 2.170534 10 1 0 1.049581 2.247263 1.050292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093007 0.000000 3 H 1.094533 1.865247 0.000000 4 C 1.337441 2.140885 2.107708 0.000000 5 H 2.108979 3.102843 2.429342 1.092717 0.000000 6 C 2.466412 2.776666 3.446689 1.441738 2.143996 7 H 3.388338 3.840389 4.252121 2.144473 2.360609 8 C 2.980732 2.769098 4.071860 2.467582 3.388569 9 H 2.770300 2.172825 3.833445 2.778907 3.841959 10 H 4.071722 3.832437 5.160323 3.447299 4.251427 6 7 8 9 10 6 C 0.000000 7 H 1.093022 0.000000 8 C 1.337361 2.107787 0.000000 9 H 2.140941 3.102161 1.093047 0.000000 10 H 2.107475 2.427029 1.094502 1.865289 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490141 -0.515882 0.000834 2 1 0 -1.085446 -1.531206 0.002434 3 1 0 -2.580038 -0.415260 0.001074 4 6 0 -0.721299 0.578480 -0.000644 5 1 0 -1.180148 1.570189 -0.001391 6 6 0 0.720439 0.577976 -0.000110 7 1 0 1.180460 1.569479 -0.000140 8 6 0 1.490591 -0.515367 -0.000185 9 1 0 1.087347 -1.531270 -0.009522 10 1 0 2.580279 -0.413172 0.008172 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6831469 5.9888922 4.6441724 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A 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 70.1775656155 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RAM1) = 0.494066259479E-01 A.U. after 11 cycles Convg = 0.8205D-08 -V/T = 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000379194 0.000036123 -0.007102699 2 1 -0.000689588 -0.000021831 0.002555327 3 1 -0.002992796 -0.000006532 0.003430066 4 6 -0.002657789 -0.000147961 0.008786753 5 1 -0.003919742 -0.000025134 -0.007554064 6 6 0.003003901 -0.000046909 0.008319874 7 1 0.003714742 0.000244132 -0.007505996 8 6 -0.000586071 -0.000086467 -0.006890832 9 1 0.000713627 0.000238162 0.002532941 10 1 0.003034521 -0.000183583 0.003428628 ------------------------------------------------------------------- Cartesian Forces: Max 0.008786753 RMS 0.003912806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009880980 RMS 0.003215332 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= 9.11D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0044D-01 Trust test= 9.11D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01515 0.01517 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.15377 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16500 0.21580 0.22001 Eigenvalues --- 0.33800 0.35058 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38683 0.53930 0.54659 RFO step: Lambda=-1.24620951D-03 EMin= 2.36826278D-03 Quartic linear search produced a step of 0.00514. Iteration 1 RMS(Cart)= 0.02544835 RMS(Int)= 0.00010387 Iteration 2 RMS(Cart)= 0.00011816 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06548 0.00212 0.00022 0.00741 0.00763 2.07311 R2 2.06837 0.00267 0.00024 0.00901 0.00925 2.07762 R3 2.52740 0.00098 -0.00017 0.00049 0.00032 2.52771 R4 2.06494 0.00850 0.00022 0.02457 0.02479 2.08972 R5 2.72449 0.00988 -0.00095 0.02739 0.02644 2.75093 R6 2.06551 0.00837 0.00022 0.02424 0.02446 2.08997 R7 2.52725 0.00107 -0.00017 0.00064 0.00047 2.52772 R8 2.06556 0.00209 0.00022 0.00734 0.00757 2.07313 R9 2.06831 0.00269 0.00024 0.00907 0.00931 2.07762 A1 2.04214 -0.00364 -0.00026 -0.02459 -0.02485 2.01730 A2 2.14987 -0.00035 0.00026 -0.00022 0.00004 2.14991 A3 2.09117 0.00399 -0.00001 0.02481 0.02481 2.11598 A4 2.09581 -0.00163 -0.00001 -0.00817 -0.00818 2.08762 A5 2.18288 0.00249 0.00046 0.01481 0.01528 2.19816 A6 2.00450 -0.00086 -0.00045 -0.00664 -0.00709 1.99741 A7 2.00485 -0.00087 -0.00045 -0.00693 -0.00738 1.99747 A8 2.18482 0.00219 0.00044 0.01332 0.01377 2.19859 A9 2.09351 -0.00133 0.00001 -0.00640 -0.00639 2.08712 A10 2.15004 -0.00035 0.00027 -0.00023 0.00004 2.15008 A11 2.09094 0.00401 -0.00001 0.02491 0.02490 2.11584 A12 2.04221 -0.00365 -0.00026 -0.02468 -0.02494 2.01727 D1 -3.14072 -0.00003 0.00000 -0.00105 -0.00104 3.14143 D2 -0.00020 -0.00001 0.00000 -0.00039 -0.00039 -0.00059 D3 0.00023 0.00000 0.00000 -0.00010 -0.00010 0.00013 D4 3.14074 0.00001 0.00000 0.00055 0.00055 3.14129 D5 -3.14018 0.00001 0.00001 0.00172 0.00173 -3.13846 D6 0.00194 -0.00001 0.00001 0.00093 0.00094 0.00288 D7 0.00038 0.00002 0.00000 0.00234 0.00235 0.00273 D8 -3.14068 0.00000 0.00000 0.00156 0.00156 -3.13912 D9 0.00968 -0.00021 -0.00002 -0.00750 -0.00752 0.00216 D10 -3.13325 -0.00016 -0.00003 -0.00563 -0.00566 -3.13891 D11 -3.13136 -0.00022 -0.00002 -0.00832 -0.00834 -3.13970 D12 0.00889 -0.00017 -0.00002 -0.00645 -0.00648 0.00242 Item Value Threshold Converged? Maximum Force 0.009881 0.000450 NO RMS Force 0.003215 0.000300 NO Maximum Displacement 0.069135 0.001800 NO RMS Displacement 0.025402 0.001200 NO Predicted change in Energy=-6.274488D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.043567 2.237457 1.153479 2 1 0 -2.651100 2.237747 2.177918 3 1 0 -4.139420 2.236417 1.064915 4 6 0 -2.260044 2.237983 0.069371 5 1 0 -2.719170 2.237488 -0.936645 6 6 0 -0.804318 2.239694 0.067132 7 1 0 -0.348168 2.243021 -0.940379 8 6 0 -0.016994 2.237895 1.148482 9 1 0 -0.405695 2.232872 2.174351 10 1 0 1.078525 2.241933 1.055936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097045 0.000000 3 H 1.099427 1.858461 0.000000 4 C 1.337609 2.144504 2.126773 0.000000 5 H 2.115148 3.115307 2.454252 1.105833 0.000000 6 C 2.488853 2.804644 3.481162 1.455729 2.161997 7 H 3.413129 3.876506 4.288921 2.162150 2.371012 8 C 3.026577 2.828118 4.123273 2.489127 3.413138 9 H 2.828528 2.245413 3.895070 2.805277 3.876917 10 H 4.123248 3.894735 5.217956 3.481288 4.288693 6 7 8 9 10 6 C 0.000000 7 H 1.105967 0.000000 8 C 1.337610 2.114957 0.000000 9 H 2.144603 3.115278 1.097051 0.000000 10 H 2.126696 2.453718 1.099429 1.858451 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513241 -0.510139 0.000634 2 1 0 -1.122429 -1.535210 0.002051 3 1 0 -2.608950 -0.419806 0.000036 4 6 0 -0.727968 0.572701 -0.000642 5 1 0 -1.185469 1.579456 -0.002206 6 6 0 0.727761 0.572591 0.000327 7 1 0 1.185539 1.579367 0.002117 8 6 0 1.513336 -0.510032 -0.000472 9 1 0 1.122977 -1.535277 -0.003969 10 1 0 2.609005 -0.419251 0.002889 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8505549 5.8243884 4.5526561 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A 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 69.9006724467 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RAM1) = 0.489069195237E-01 A.U. after 10 cycles Convg = 0.6892D-08 -V/T = 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002212195 -0.000028815 -0.004251035 2 1 -0.000280091 0.000012288 0.000017371 3 1 0.001074855 0.000007689 0.001090901 4 6 0.003949452 -0.000034731 0.002748482 5 1 0.000573491 0.000000347 0.000402947 6 6 -0.003845366 0.000006563 0.002656092 7 1 -0.000629285 0.000035886 0.000457514 8 6 -0.002263038 0.000043136 -0.004227833 9 1 0.000275299 0.000036992 0.000005857 10 1 -0.001067512 -0.000079355 0.001099704 ------------------------------------------------------------------- Cartesian Forces: Max 0.004251035 RMS 0.001797346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007529824 RMS 0.001846397 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= -5.00D-04 DEPred=-6.27D-04 R= 7.96D-01 SS= 1.41D+00 RLast= 7.43D-02 DXNew= 8.4853D-01 2.2296D-01 Trust test= 7.96D-01 RLast= 7.43D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01515 0.01515 0.02672 0.02681 Eigenvalues --- 0.02681 0.02682 0.11604 0.16000 0.16000 Eigenvalues --- 0.16000 0.16042 0.16488 0.21997 0.24304 Eigenvalues --- 0.31426 0.37078 0.37230 0.37230 0.37230 Eigenvalues --- 0.37824 0.43013 0.53930 0.65430 RFO step: Lambda=-2.15482920D-04 EMin= 2.36831844D-03 Quartic linear search produced a step of -0.16072. Iteration 1 RMS(Cart)= 0.01429702 RMS(Int)= 0.00007314 Iteration 2 RMS(Cart)= 0.00007178 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07311 -0.00008 -0.00123 0.00244 0.00121 2.07432 R2 2.07762 -0.00116 -0.00149 0.00050 -0.00099 2.07663 R3 2.52771 -0.00431 -0.00005 -0.00673 -0.00678 2.52094 R4 2.08972 -0.00060 -0.00398 0.00764 0.00366 2.09338 R5 2.75093 -0.00753 -0.00425 -0.01209 -0.01634 2.73459 R6 2.08997 -0.00068 -0.00393 0.00735 0.00342 2.09339 R7 2.52772 -0.00432 -0.00008 -0.00669 -0.00677 2.52095 R8 2.07313 -0.00009 -0.00122 0.00239 0.00118 2.07430 R9 2.07762 -0.00116 -0.00150 0.00053 -0.00097 2.07665 A1 2.01730 -0.00088 0.00399 -0.01355 -0.00955 2.00774 A2 2.14991 -0.00032 -0.00001 -0.00221 -0.00222 2.14770 A3 2.11598 0.00120 -0.00399 0.01576 0.01177 2.12775 A4 2.08762 0.00126 0.00132 0.00244 0.00376 2.09138 A5 2.19816 -0.00177 -0.00246 -0.00201 -0.00446 2.19369 A6 1.99741 0.00052 0.00114 -0.00043 0.00071 1.99811 A7 1.99747 0.00051 0.00119 -0.00059 0.00059 1.99807 A8 2.19859 -0.00183 -0.00221 -0.00277 -0.00499 2.19360 A9 2.08712 0.00132 0.00103 0.00337 0.00439 2.09152 A10 2.15008 -0.00034 -0.00001 -0.00230 -0.00230 2.14777 A11 2.11584 0.00121 -0.00400 0.01587 0.01187 2.12771 A12 2.01727 -0.00088 0.00401 -0.01357 -0.00956 2.00770 D1 3.14143 0.00001 0.00017 -0.00011 0.00005 3.14148 D2 -0.00059 0.00001 0.00006 0.00031 0.00038 -0.00022 D3 0.00013 -0.00001 0.00002 -0.00032 -0.00030 -0.00017 D4 3.14129 0.00000 -0.00009 0.00011 0.00002 3.14132 D5 -3.13846 -0.00001 -0.00028 -0.00100 -0.00128 -3.13973 D6 0.00288 0.00001 -0.00015 -0.00054 -0.00069 0.00219 D7 0.00273 -0.00001 -0.00038 -0.00059 -0.00097 0.00176 D8 -3.13912 0.00001 -0.00025 -0.00013 -0.00038 -3.13950 D9 0.00216 -0.00004 0.00121 -0.00375 -0.00254 -0.00038 D10 -3.13891 -0.00007 0.00091 -0.00411 -0.00320 3.14107 D11 -3.13970 -0.00002 0.00134 -0.00326 -0.00192 3.14157 D12 0.00242 -0.00006 0.00104 -0.00363 -0.00259 -0.00017 Item Value Threshold Converged? Maximum Force 0.007530 0.000450 NO RMS Force 0.001846 0.000300 NO Maximum Displacement 0.035996 0.001800 NO RMS Displacement 0.014317 0.001200 NO Predicted change in Energy=-1.278206D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.032004 2.236906 1.150884 2 1 0 -2.632308 2.236844 2.173212 3 1 0 -4.128641 2.235790 1.080328 4 6 0 -2.255586 2.238289 0.066084 5 1 0 -2.716386 2.238169 -0.941294 6 6 0 -0.808506 2.240136 0.063632 7 1 0 -0.351170 2.242959 -0.945328 8 6 0 -0.028507 2.238363 1.145868 9 1 0 -0.424743 2.235589 2.169525 10 1 0 1.067901 2.239459 1.071649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097684 0.000000 3 H 1.098905 1.852946 0.000000 4 C 1.334023 2.140539 2.130031 0.000000 5 H 2.115852 3.115641 2.466055 1.107767 0.000000 6 C 2.475091 2.788654 3.472317 1.447083 2.156359 7 H 3.403089 3.863796 4.286329 2.156334 2.365224 8 C 3.003502 2.799146 4.100659 2.475038 3.403078 9 H 2.799186 2.207568 3.860727 2.788630 3.863785 10 H 4.100671 3.860698 5.196550 3.472280 4.286346 6 7 8 9 10 6 C 0.000000 7 H 1.107774 0.000000 8 C 1.334030 2.115947 0.000000 9 H 2.140580 3.115731 1.097673 0.000000 10 H 2.130024 2.466165 1.098917 1.852925 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.501763 -0.509470 0.000275 2 1 0 -1.103781 -1.532466 0.001408 3 1 0 -2.598280 -0.437075 -0.000207 4 6 0 -0.723525 0.574027 -0.000411 5 1 0 -1.182635 1.582176 -0.001662 6 6 0 0.723558 0.574054 0.000465 7 1 0 1.182587 1.582247 0.001541 8 6 0 1.501739 -0.509491 -0.000283 9 1 0 1.103785 -1.532485 -0.001329 10 1 0 2.598270 -0.437111 -0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8042724 5.9058276 4.6000008 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A 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 70.0247128620 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RAM1) = 0.488156462552E-01 A.U. after 10 cycles Convg = 0.4304D-08 -V/T = 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001650894 -0.000001648 0.001085789 2 1 -0.000231478 0.000004914 0.000086189 3 1 0.000798164 -0.000006363 0.000159484 4 6 -0.001889729 0.000017182 -0.002732187 5 1 0.000523472 0.000003346 0.001400865 6 6 0.001866378 -0.000019629 -0.002721467 7 1 -0.000512502 -0.000001212 0.001415298 8 6 0.001676066 -0.000004305 0.001055391 9 1 0.000223657 -0.000003377 0.000087678 10 1 -0.000803133 0.000011093 0.000162961 ------------------------------------------------------------------- Cartesian Forces: Max 0.002732187 RMS 0.001091009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002450438 RMS 0.000742888 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= -9.13D-05 DEPred=-1.28D-04 R= 7.14D-01 SS= 1.41D+00 RLast= 3.11D-02 DXNew= 8.4853D-01 9.3446D-02 Trust test= 7.14D-01 RLast= 3.11D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01518 0.01518 0.02674 0.02681 Eigenvalues --- 0.02681 0.02682 0.10986 0.16000 0.16000 Eigenvalues --- 0.16000 0.16109 0.16480 0.21998 0.23262 Eigenvalues --- 0.36283 0.37230 0.37230 0.37230 0.37354 Eigenvalues --- 0.39670 0.42717 0.53930 0.75792 RFO step: Lambda=-1.63817017D-05 EMin= 2.36828073D-03 Quartic linear search produced a step of -0.22236. Iteration 1 RMS(Cart)= 0.00212450 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07432 0.00000 -0.00027 0.00000 -0.00027 2.07406 R2 2.07663 -0.00081 0.00022 -0.00225 -0.00203 2.07460 R3 2.52094 0.00171 0.00151 0.00046 0.00197 2.52291 R4 2.09338 -0.00149 -0.00081 -0.00305 -0.00387 2.08951 R5 2.73459 0.00245 0.00363 0.00039 0.00403 2.73862 R6 2.09339 -0.00150 -0.00076 -0.00312 -0.00388 2.08951 R7 2.52095 0.00170 0.00150 0.00044 0.00194 2.52290 R8 2.07430 0.00000 -0.00026 0.00001 -0.00026 2.07404 R9 2.07665 -0.00081 0.00021 -0.00226 -0.00205 2.07461 A1 2.00774 -0.00025 0.00212 -0.00279 -0.00067 2.00707 A2 2.14770 0.00027 0.00049 0.00074 0.00123 2.14893 A3 2.12775 -0.00002 -0.00262 0.00205 -0.00056 2.12719 A4 2.09138 -0.00026 -0.00084 0.00044 -0.00040 2.09098 A5 2.19369 0.00030 0.00099 -0.00078 0.00021 2.19390 A6 1.99811 -0.00004 -0.00016 0.00035 0.00019 1.99830 A7 1.99807 -0.00003 -0.00013 0.00035 0.00022 1.99829 A8 2.19360 0.00031 0.00111 -0.00082 0.00029 2.19389 A9 2.09152 -0.00028 -0.00098 0.00046 -0.00051 2.09100 A10 2.14777 0.00026 0.00051 0.00067 0.00118 2.14896 A11 2.12771 -0.00002 -0.00264 0.00210 -0.00054 2.12717 A12 2.00770 -0.00024 0.00213 -0.00277 -0.00064 2.00706 D1 3.14148 0.00000 -0.00001 0.00015 0.00013 -3.14157 D2 -0.00022 0.00001 -0.00008 0.00030 0.00022 0.00000 D3 -0.00017 0.00001 0.00007 0.00004 0.00010 -0.00007 D4 3.14132 0.00001 -0.00001 0.00019 0.00019 3.14150 D5 -3.13973 0.00000 0.00028 -0.00009 0.00019 -3.13954 D6 0.00219 0.00000 0.00015 -0.00027 -0.00011 0.00208 D7 0.00176 0.00001 0.00022 0.00006 0.00027 0.00203 D8 -3.13950 0.00000 0.00008 -0.00012 -0.00003 -3.13953 D9 -0.00038 0.00001 0.00056 -0.00033 0.00023 -0.00015 D10 3.14107 0.00002 0.00071 -0.00042 0.00029 3.14136 D11 3.14157 0.00000 0.00043 -0.00052 -0.00009 3.14148 D12 -0.00017 0.00001 0.00058 -0.00060 -0.00003 -0.00020 Item Value Threshold Converged? Maximum Force 0.002450 0.000450 NO RMS Force 0.000743 0.000300 NO Maximum Displacement 0.006576 0.001800 NO RMS Displacement 0.002125 0.001200 NO Predicted change in Energy=-1.648381D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.033942 2.236936 1.150834 2 1 0 -2.635787 2.237018 2.173611 3 1 0 -4.129449 2.235730 1.079480 4 6 0 -2.256670 2.238291 0.065364 5 1 0 -2.716789 2.238149 -0.940077 6 6 0 -0.807459 2.240034 0.062936 7 1 0 -0.350729 2.243036 -0.944043 8 6 0 -0.026565 2.238299 1.145794 9 1 0 -0.421263 2.235432 2.169900 10 1 0 1.068702 2.239580 1.070761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097543 0.000000 3 H 1.097829 1.851526 0.000000 4 C 1.335065 2.142064 2.129727 0.000000 5 H 2.114827 3.114741 2.464594 1.105721 0.000000 6 C 2.478054 2.792444 3.474046 1.449214 2.156751 7 H 3.404141 3.865397 4.286423 2.156742 2.366068 8 C 3.007381 2.804363 4.103421 2.478044 3.404139 9 H 2.804387 2.214528 3.865185 2.792454 3.865411 10 H 4.103426 3.865168 5.198160 3.474036 4.286422 6 7 8 9 10 6 C 0.000000 7 H 1.105720 0.000000 8 C 1.335059 2.114834 0.000000 9 H 2.142071 3.114751 1.097537 0.000000 10 H 2.129717 2.464596 1.097835 1.851518 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503694 -0.509674 0.000291 2 1 0 -1.107255 -1.533116 0.001565 3 1 0 -2.599081 -0.436485 -0.000307 4 6 0 -0.724604 0.574492 -0.000395 5 1 0 -1.183036 1.580701 -0.001664 6 6 0 0.724610 0.574491 0.000406 7 1 0 1.183029 1.580706 0.001687 8 6 0 1.503687 -0.509676 -0.000300 9 1 0 1.107271 -1.533122 -0.001460 10 1 0 2.599079 -0.436479 0.000167 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7953678 5.8918580 4.5910875 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A 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 70.0047776828 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RAM1) = 0.487977229944E-01 A.U. after 9 cycles Convg = 0.3947D-08 -V/T = 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000270 0.000004378 -0.000089244 2 1 -0.000027644 0.000000496 0.000064129 3 1 0.000071588 -0.000002830 0.000066667 4 6 -0.000292301 -0.000001103 -0.000292816 5 1 0.000098318 0.000002280 0.000251240 6 6 0.000281581 0.000004658 -0.000297821 7 1 -0.000095580 -0.000006118 0.000251853 8 6 0.000013106 -0.000003576 -0.000087937 9 1 0.000024888 -0.000003957 0.000066340 10 1 -0.000073684 0.000005773 0.000067589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297821 RMS 0.000132917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000269367 RMS 0.000087635 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.79D-05 DEPred=-1.65D-05 R= 1.09D+00 SS= 1.41D+00 RLast= 8.23D-03 DXNew= 8.4853D-01 2.4685D-02 Trust test= 1.09D+00 RLast= 8.23D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01517 0.01517 0.02674 0.02681 Eigenvalues --- 0.02681 0.02682 0.10752 0.15999 0.16000 Eigenvalues --- 0.16000 0.16040 0.16642 0.21997 0.23249 Eigenvalues --- 0.35287 0.36804 0.37230 0.37230 0.37230 Eigenvalues --- 0.37653 0.43487 0.53931 0.77048 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.99915145D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10259 -0.10259 Iteration 1 RMS(Cart)= 0.00093548 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07406 0.00005 -0.00003 0.00019 0.00017 2.07422 R2 2.07460 -0.00008 -0.00021 -0.00007 -0.00027 2.07432 R3 2.52291 0.00001 0.00020 -0.00021 -0.00001 2.52290 R4 2.08951 -0.00027 -0.00040 -0.00046 -0.00085 2.08866 R5 2.73862 0.00015 0.00041 0.00008 0.00050 2.73911 R6 2.08951 -0.00027 -0.00040 -0.00046 -0.00085 2.08865 R7 2.52290 0.00002 0.00020 -0.00019 0.00001 2.52291 R8 2.07404 0.00005 -0.00003 0.00020 0.00018 2.07422 R9 2.07461 -0.00008 -0.00021 -0.00007 -0.00028 2.07432 A1 2.00707 -0.00008 -0.00007 -0.00062 -0.00069 2.00638 A2 2.14893 0.00002 0.00013 0.00008 0.00021 2.14913 A3 2.12719 0.00005 -0.00006 0.00054 0.00049 2.12767 A4 2.09098 0.00005 -0.00004 0.00029 0.00025 2.09124 A5 2.19390 -0.00013 0.00002 -0.00069 -0.00067 2.19323 A6 1.99830 0.00008 0.00002 0.00040 0.00042 1.99872 A7 1.99829 0.00008 0.00002 0.00040 0.00043 1.99871 A8 2.19389 -0.00013 0.00003 -0.00070 -0.00067 2.19323 A9 2.09100 0.00005 -0.00005 0.00029 0.00024 2.09125 A10 2.14896 0.00002 0.00012 0.00006 0.00018 2.14914 A11 2.12717 0.00005 -0.00006 0.00056 0.00050 2.12767 A12 2.00706 -0.00008 -0.00007 -0.00062 -0.00068 2.00638 D1 -3.14157 0.00000 0.00001 0.00005 0.00006 -3.14151 D2 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 D3 -0.00007 0.00000 0.00001 0.00013 0.00014 0.00007 D4 3.14150 0.00000 0.00002 0.00006 0.00008 3.14158 D5 -3.13954 0.00000 0.00002 0.00011 0.00013 -3.13942 D6 0.00208 0.00000 -0.00001 0.00021 0.00020 0.00228 D7 0.00203 0.00000 0.00003 0.00004 0.00006 0.00209 D8 -3.13953 0.00000 0.00000 0.00014 0.00014 -3.13940 D9 -0.00015 0.00000 0.00002 0.00003 0.00005 -0.00009 D10 3.14136 0.00000 0.00003 0.00009 0.00012 3.14148 D11 3.14148 0.00000 -0.00001 0.00014 0.00013 -3.14158 D12 -0.00020 0.00001 0.00000 0.00021 0.00020 0.00000 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.002151 0.001800 NO RMS Displacement 0.000936 0.001200 YES Predicted change in Energy=-5.129958D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.033345 2.236998 1.150686 2 1 0 -2.634682 2.237197 2.173359 3 1 0 -4.128789 2.235676 1.080611 4 6 0 -2.256805 2.238266 0.064696 5 1 0 -2.717158 2.238066 -0.940141 6 6 0 -0.807332 2.240059 0.062265 7 1 0 -0.350363 2.243098 -0.944109 8 6 0 -0.027153 2.238244 1.145645 9 1 0 -0.422377 2.235216 2.169648 10 1 0 1.068052 2.239683 1.071900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097631 0.000000 3 H 1.097684 1.851069 0.000000 4 C 1.335061 2.142254 2.129885 0.000000 5 H 2.114599 3.114592 2.464983 1.105270 0.000000 6 C 2.477862 2.792120 3.474064 1.449476 2.156909 7 H 3.403909 3.864810 4.286729 2.156904 2.366804 8 C 3.006197 2.802750 4.102152 2.477862 3.403914 9 H 2.802756 2.212309 3.863093 2.792124 3.864817 10 H 4.102154 3.863089 5.196849 3.474066 4.286737 6 7 8 9 10 6 C 0.000000 7 H 1.105269 0.000000 8 C 1.335064 2.114607 0.000000 9 H 2.142260 3.114599 1.097630 0.000000 10 H 2.129889 2.464995 1.097685 1.851067 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503098 -0.509800 0.000331 2 1 0 -1.106149 -1.533139 0.001725 3 1 0 -2.598423 -0.437890 -0.000395 4 6 0 -0.724738 0.574886 -0.000430 5 1 0 -1.183406 1.580493 -0.001761 6 6 0 0.724738 0.574890 0.000440 7 1 0 1.183395 1.580499 0.001764 8 6 0 1.503099 -0.509799 -0.000336 9 1 0 1.106157 -1.533140 -0.001664 10 1 0 2.598426 -0.437888 0.000303 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7823927 5.8951742 4.5924679 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A 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 70.0077704845 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RAM1) = 0.487971815041E-01 A.U. after 8 cycles Convg = 0.8134D-08 -V/T = 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038403 -0.000002241 0.000011984 2 1 -0.000009253 0.000000949 0.000007382 3 1 -0.000025581 0.000000784 0.000006268 4 6 -0.000007851 0.000003065 -0.000025734 5 1 0.000006164 -0.000000555 0.000000228 6 6 0.000008428 -0.000002215 -0.000021369 7 1 -0.000004912 -0.000000683 -0.000000002 8 6 -0.000038418 0.000002161 0.000008201 9 1 0.000008566 -0.000002519 0.000007148 10 1 0.000024453 0.000001253 0.000005893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038418 RMS 0.000014260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000025127 RMS 0.000010748 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.41D-07 DEPred=-5.13D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.23D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.01517 0.01518 0.02672 0.02681 Eigenvalues --- 0.02681 0.02683 0.10329 0.15920 0.16000 Eigenvalues --- 0.16000 0.16004 0.16414 0.21990 0.22234 Eigenvalues --- 0.35736 0.37127 0.37230 0.37230 0.37231 Eigenvalues --- 0.39405 0.43937 0.53937 0.76106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-7.73567484D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.08171 -0.08908 0.00737 Iteration 1 RMS(Cart)= 0.00018236 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07422 0.00000 0.00002 0.00000 0.00002 2.07424 R2 2.07432 0.00003 -0.00001 0.00007 0.00006 2.07438 R3 2.52290 0.00002 -0.00002 0.00006 0.00004 2.52294 R4 2.08866 0.00000 -0.00004 0.00002 -0.00003 2.08863 R5 2.73911 0.00000 0.00001 0.00000 0.00001 2.73912 R6 2.08865 0.00000 -0.00004 0.00002 -0.00002 2.08863 R7 2.52291 0.00001 -0.00001 0.00004 0.00003 2.52294 R8 2.07422 0.00000 0.00002 0.00000 0.00002 2.07424 R9 2.07432 0.00002 -0.00001 0.00007 0.00006 2.07438 A1 2.00638 -0.00001 -0.00005 -0.00007 -0.00012 2.00626 A2 2.14913 0.00001 0.00001 0.00007 0.00008 2.14921 A3 2.12767 0.00000 0.00004 0.00000 0.00005 2.12772 A4 2.09124 0.00002 0.00002 0.00007 0.00009 2.09133 A5 2.19323 -0.00002 -0.00006 -0.00005 -0.00011 2.19312 A6 1.99872 0.00000 0.00003 -0.00002 0.00002 1.99873 A7 1.99871 0.00001 0.00003 -0.00001 0.00002 1.99873 A8 2.19323 -0.00002 -0.00006 -0.00005 -0.00011 2.19312 A9 2.09125 0.00002 0.00002 0.00006 0.00009 2.09133 A10 2.14914 0.00001 0.00001 0.00007 0.00007 2.14921 A11 2.12767 0.00000 0.00005 0.00000 0.00005 2.12772 A12 2.00638 -0.00001 -0.00005 -0.00007 -0.00012 2.00626 D1 -3.14151 0.00000 0.00000 0.00003 0.00003 -3.14148 D2 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 D3 0.00007 0.00000 0.00001 -0.00004 -0.00003 0.00004 D4 3.14158 0.00000 0.00000 -0.00003 -0.00002 3.14156 D5 -3.13942 0.00000 0.00001 0.00021 0.00022 -3.13920 D6 0.00228 0.00000 0.00002 0.00016 0.00018 0.00246 D7 0.00209 0.00000 0.00000 0.00023 0.00023 0.00232 D8 -3.13940 0.00000 0.00001 0.00018 0.00019 -3.13921 D9 -0.00009 0.00000 0.00000 0.00010 0.00011 0.00002 D10 3.14148 0.00000 0.00001 0.00006 0.00006 3.14155 D11 -3.14158 0.00000 0.00001 0.00005 0.00006 -3.14151 D12 0.00000 0.00000 0.00002 0.00000 0.00002 0.00002 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000440 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-8.726240D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0976 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0977 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3351 -DE/DX = 0.0 ! ! R4 R(4,5) 1.1053 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4495 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1053 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3351 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0976 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.9572 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.1362 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.9066 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.8189 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.6629 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5181 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.5178 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.6626 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.8195 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.1365 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.9066 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.9569 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9952 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0002 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0042 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.9992 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -179.8753 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.1306 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.1199 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -179.8742 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -0.0052 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 179.9938 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -179.999 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.033345 2.236998 1.150686 2 1 0 -2.634682 2.237197 2.173359 3 1 0 -4.128789 2.235676 1.080611 4 6 0 -2.256805 2.238266 0.064696 5 1 0 -2.717158 2.238066 -0.940141 6 6 0 -0.807332 2.240059 0.062265 7 1 0 -0.350363 2.243098 -0.944109 8 6 0 -0.027153 2.238244 1.145645 9 1 0 -0.422377 2.235216 2.169648 10 1 0 1.068052 2.239683 1.071900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097631 0.000000 3 H 1.097684 1.851069 0.000000 4 C 1.335061 2.142254 2.129885 0.000000 5 H 2.114599 3.114592 2.464983 1.105270 0.000000 6 C 2.477862 2.792120 3.474064 1.449476 2.156909 7 H 3.403909 3.864810 4.286729 2.156904 2.366804 8 C 3.006197 2.802750 4.102152 2.477862 3.403914 9 H 2.802756 2.212309 3.863093 2.792124 3.864817 10 H 4.102154 3.863089 5.196849 3.474066 4.286737 6 7 8 9 10 6 C 0.000000 7 H 1.105269 0.000000 8 C 1.335064 2.114607 0.000000 9 H 2.142260 3.114599 1.097630 0.000000 10 H 2.129889 2.464995 1.097685 1.851067 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503098 -0.509800 0.000331 2 1 0 -1.106149 -1.533139 0.001725 3 1 0 -2.598423 -0.437890 -0.000395 4 6 0 -0.724738 0.574886 -0.000430 5 1 0 -1.183406 1.580493 -0.001761 6 6 0 0.724738 0.574890 0.000440 7 1 0 1.183395 1.580499 0.001764 8 6 0 1.503099 -0.509799 -0.000336 9 1 0 1.106157 -1.533140 -0.001664 10 1 0 2.598426 -0.437888 0.000303 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7823927 5.8951742 4.5924679 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.32734 -1.12532 -0.88834 -0.70104 -0.61968 Alpha occ. eigenvalues -- -0.55138 -0.51394 -0.44832 -0.44171 -0.43756 Alpha occ. eigenvalues -- -0.34382 Alpha virt. eigenvalues -- 0.01708 0.08501 0.14490 0.14521 0.15733 Alpha virt. eigenvalues -- 0.16932 0.18711 0.18932 0.20812 0.21075 Alpha virt. eigenvalues -- 0.21980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207981 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.888022 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887323 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136327 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880348 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136326 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 H 0.000000 0.000000 0.000000 0.000000 4 C 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 H 0.880347 0.000000 0.000000 0.000000 8 C 0.000000 4.207981 0.000000 0.000000 9 H 0.000000 0.000000 0.888021 0.000000 10 H 0.000000 0.000000 0.000000 0.887324 Mulliken atomic charges: 1 1 C -0.207981 2 H 0.111978 3 H 0.112677 4 C -0.136327 5 H 0.119652 6 C -0.136326 7 H 0.119653 8 C -0.207981 9 H 0.111979 10 H 0.112676 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016674 4 C -0.016675 6 C -0.016673 8 C 0.016674 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= -0.0414 Z= 0.0000 Tot= 0.0414 N-N= 7.000777048454D+01 E-N=-1.117220025963D+02 KE=-1.339907607000D+01 1|1|UNPC-CHWS-LAP72|FOpt|RAM1|ZDO|C4H6|SMW110|29-Oct-2012|0||# opt fre q am1 geom=connectivity||Butadiene Optfreq AM1||0,1|C,-3.0333448144,2. 2369979227,1.1506857347|H,-2.6346817717,2.2371967535,2.1733594369|H,-4 .1287885381,2.2356764957,1.0806106612|C,-2.2568049308,2.2382663271,0.0 646964237|H,-2.7171576491,2.2380663645,-0.9401406795|C,-0.8073320922,2 .2400593316,0.0622647933|H,-0.3503627391,2.2430981835,-0.9441090678|C, -0.0271527229,2.2382443965,1.1456451058|H,-0.4223771239,2.2352160256,2 .169647607|H,1.0680516322,2.2396831092,1.0718995549||Version=EM64W-G09 RevC.01|State=1-A|HF=0.0487972|RMSD=8.134e-009|RMSF=1.426e-005|Dipole= 0.0000282,-0.0000286,0.0162978|PG=C01 [X(C4H6)]||@ WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 29 15:21:56 2012. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\smw110\Desktop\Week_2\3i_butadiene_optfreq_AM1.chk --------------------- Butadiene Optfreq AM1 --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.0333448144,2.2369979227,1.1506857347 H,0,-2.6346817717,2.2371967535,2.1733594369 H,0,-4.1287885381,2.2356764957,1.0806106612 C,0,-2.2568049308,2.2382663271,0.0646964237 H,0,-2.7171576491,2.2380663645,-0.9401406795 C,0,-0.8073320922,2.2400593316,0.0622647933 H,0,-0.3503627391,2.2430981835,-0.9441090678 C,0,-0.0271527229,2.2382443965,1.1456451058 H,0,-0.4223771239,2.2352160256,2.169647607 H,0,1.0680516322,2.2396831092,1.0718995549 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0976 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0977 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3351 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.1053 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4495 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.1053 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3351 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0976 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0977 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.9572 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.1362 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.9066 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 119.8189 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.6629 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.5181 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.5178 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 125.6626 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 119.8195 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.1365 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 121.9066 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 114.9569 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.9952 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0002 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0042 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 179.9992 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -179.8753 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 0.1306 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 0.1199 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -179.8742 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) -0.0052 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 179.9938 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) -179.999 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.033345 2.236998 1.150686 2 1 0 -2.634682 2.237197 2.173359 3 1 0 -4.128789 2.235676 1.080611 4 6 0 -2.256805 2.238266 0.064696 5 1 0 -2.717158 2.238066 -0.940141 6 6 0 -0.807332 2.240059 0.062265 7 1 0 -0.350363 2.243098 -0.944109 8 6 0 -0.027153 2.238244 1.145645 9 1 0 -0.422377 2.235216 2.169648 10 1 0 1.068052 2.239683 1.071900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097631 0.000000 3 H 1.097684 1.851069 0.000000 4 C 1.335061 2.142254 2.129885 0.000000 5 H 2.114599 3.114592 2.464983 1.105270 0.000000 6 C 2.477862 2.792120 3.474064 1.449476 2.156909 7 H 3.403909 3.864810 4.286729 2.156904 2.366804 8 C 3.006197 2.802750 4.102152 2.477862 3.403914 9 H 2.802756 2.212309 3.863093 2.792124 3.864817 10 H 4.102154 3.863089 5.196849 3.474066 4.286737 6 7 8 9 10 6 C 0.000000 7 H 1.105269 0.000000 8 C 1.335064 2.114607 0.000000 9 H 2.142260 3.114599 1.097630 0.000000 10 H 2.129889 2.464995 1.097685 1.851067 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503098 -0.509800 0.000331 2 1 0 -1.106149 -1.533139 0.001725 3 1 0 -2.598423 -0.437890 -0.000395 4 6 0 -0.724738 0.574886 -0.000430 5 1 0 -1.183406 1.580493 -0.001761 6 6 0 0.724738 0.574890 0.000440 7 1 0 1.183395 1.580499 0.001764 8 6 0 1.503099 -0.509799 -0.000336 9 1 0 1.106157 -1.533140 -0.001664 10 1 0 2.598426 -0.437888 0.000303 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7823927 5.8951742 4.5924679 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A 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 70.0077704845 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\smw110\Desktop\Week_2\3i_butadiene_optfreq_AM1.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RAM1) = 0.487971815041E-01 A.U. after 2 cycles Convg = 0.8141D-09 -V/T = 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=801769. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 33 RMS=4.01D-01 Max=3.65D+00 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=5.38D-02 Max=2.45D-01 LinEq1: Iter= 2 NonCon= 33 RMS=5.12D-03 Max=2.24D-02 LinEq1: Iter= 3 NonCon= 33 RMS=4.06D-04 Max=2.29D-03 LinEq1: Iter= 4 NonCon= 33 RMS=4.02D-05 Max=1.90D-04 LinEq1: Iter= 5 NonCon= 33 RMS=3.75D-06 Max=2.24D-05 LinEq1: Iter= 6 NonCon= 31 RMS=4.97D-07 Max=2.00D-06 LinEq1: Iter= 7 NonCon= 2 RMS=4.13D-08 Max=1.76D-07 LinEq1: Iter= 8 NonCon= 0 RMS=4.42D-09 Max=1.86D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 35.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.32734 -1.12532 -0.88834 -0.70104 -0.61968 Alpha occ. eigenvalues -- -0.55138 -0.51394 -0.44832 -0.44171 -0.43756 Alpha occ. eigenvalues -- -0.34382 Alpha virt. eigenvalues -- 0.01708 0.08501 0.14490 0.14521 0.15733 Alpha virt. eigenvalues -- 0.16932 0.18711 0.18932 0.20812 0.21075 Alpha virt. eigenvalues -- 0.21980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207981 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.888022 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887323 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136327 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880348 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136326 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 H 0.000000 0.000000 0.000000 0.000000 4 C 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 H 0.880347 0.000000 0.000000 0.000000 8 C 0.000000 4.207981 0.000000 0.000000 9 H 0.000000 0.000000 0.888021 0.000000 10 H 0.000000 0.000000 0.000000 0.887324 Mulliken atomic charges: 1 1 C -0.207981 2 H 0.111978 3 H 0.112677 4 C -0.136327 5 H 0.119652 6 C -0.136326 7 H 0.119653 8 C -0.207981 9 H 0.111979 10 H 0.112676 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016674 4 C -0.016675 6 C -0.016673 8 C 0.016674 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.194300 2 H 0.082122 3 H 0.104452 4 C -0.085601 5 H 0.093326 6 C -0.085601 7 H 0.093327 8 C -0.194300 9 H 0.082123 10 H 0.104451 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007726 2 H 0.000000 3 H 0.000000 4 C 0.007724 5 H 0.000000 6 C 0.007726 7 H 0.000000 8 C -0.007726 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0414 Z= 0.0000 Tot= 0.0414 N-N= 7.000777048454D+01 E-N=-1.117220025989D+02 KE=-1.339907606914D+01 Exact polarizability: 55.389 0.000 43.662 -0.005 0.000 6.766 Approx polarizability: 34.899 0.000 33.698 -0.004 0.000 4.951 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -39.9774 -5.7255 -3.4275 -2.2358 0.0010 0.0468 Low frequencies --- 0.0640 312.4536 485.1741 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -39.9773 312.4536 485.1741 Red. masses -- 1.4869 2.6016 1.1394 Frc consts -- 0.0014 0.1496 0.1580 IR Inten -- 0.0000 0.0339 7.9404 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.24 -0.08 0.00 0.00 0.00 0.04 2 1 0.00 0.00 0.47 0.48 0.02 0.00 0.00 0.00 -0.38 3 1 0.00 0.00 -0.12 0.22 -0.36 0.00 0.00 0.00 0.55 4 6 0.00 0.00 -0.12 0.00 0.10 0.00 0.00 0.00 -0.07 5 1 0.00 0.00 -0.49 -0.12 0.04 0.00 0.00 0.00 0.22 6 6 0.00 0.00 0.12 0.00 0.10 0.00 0.00 0.00 -0.07 7 1 0.00 0.00 0.49 0.12 0.04 0.00 0.00 0.00 0.22 8 6 0.00 0.00 -0.08 -0.24 -0.08 0.00 0.00 0.00 0.04 9 1 0.00 0.00 -0.47 -0.48 0.02 0.00 0.00 0.00 -0.38 10 1 0.00 0.00 0.12 -0.22 -0.36 0.00 0.00 0.00 0.55 4 5 6 A A A Frequencies -- 587.7359 695.3554 942.5821 Red. masses -- 2.1426 1.3095 1.1496 Frc consts -- 0.4361 0.3730 0.6018 IR Inten -- 0.2945 0.0000 39.9601 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.05 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 2 1 0.48 0.20 0.00 0.00 0.00 0.39 0.00 0.00 -0.27 3 1 0.06 -0.36 0.00 0.00 0.00 -0.56 0.00 0.00 0.19 4 6 -0.11 0.18 0.00 0.00 0.00 0.12 0.00 0.00 0.08 5 1 -0.02 0.20 0.00 0.00 0.00 0.14 0.00 0.00 -0.62 6 6 -0.11 -0.18 0.00 0.00 0.00 -0.12 0.00 0.00 0.08 7 1 -0.02 -0.20 0.00 0.00 0.00 -0.14 0.00 0.00 -0.62 8 6 0.07 -0.05 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 9 1 0.48 -0.20 0.00 0.00 0.00 -0.39 0.00 0.00 -0.27 10 1 0.06 0.36 0.00 0.00 0.00 0.56 0.00 0.00 0.19 7 8 9 A A A Frequencies -- 958.7968 997.4966 1051.0373 Red. masses -- 1.3903 1.4270 1.3836 Frc consts -- 0.7531 0.8366 0.9005 IR Inten -- 0.0231 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.12 2 1 -0.36 -0.18 0.00 0.00 0.00 -0.23 0.00 0.00 -0.50 3 1 0.13 0.54 0.00 0.00 0.00 0.02 0.00 0.00 -0.48 4 6 0.06 0.00 0.00 0.00 0.00 0.14 0.00 0.00 -0.05 5 1 -0.07 -0.06 0.00 0.00 0.00 -0.65 0.00 0.00 0.02 6 6 -0.06 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 0.05 7 1 0.07 -0.06 0.00 0.00 0.00 0.65 0.00 0.00 -0.02 8 6 -0.12 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 -0.12 9 1 0.36 -0.18 0.00 0.00 0.00 0.23 0.00 0.00 0.50 10 1 -0.13 0.54 0.00 0.00 0.00 -0.02 0.00 0.00 0.48 10 11 12 A A A Frequencies -- 1054.8925 1085.6023 1187.8501 Red. masses -- 1.3389 1.6557 1.4580 Frc consts -- 0.8778 1.1496 1.2121 IR Inten -- 91.9513 2.8770 0.0547 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.12 -0.12 0.03 0.00 0.04 0.05 0.00 2 1 0.00 0.00 0.50 0.35 0.19 0.00 0.21 0.11 0.00 3 1 0.00 0.00 0.48 -0.13 -0.48 0.00 0.05 0.04 0.00 4 6 0.00 0.00 0.03 0.08 -0.09 0.00 0.10 -0.08 0.00 5 1 0.00 0.00 0.02 0.25 0.00 0.00 0.62 0.17 0.00 6 6 0.00 0.00 0.03 0.08 0.09 0.00 -0.10 -0.08 0.00 7 1 0.00 0.00 0.02 0.25 0.00 0.00 -0.62 0.17 0.00 8 6 0.00 0.00 -0.12 -0.12 -0.03 0.00 -0.04 0.05 0.00 9 1 0.00 0.00 0.50 0.35 -0.19 0.00 -0.21 0.11 0.00 10 1 0.00 0.00 0.48 -0.13 0.48 0.00 -0.05 0.04 0.00 13 14 15 A A A Frequencies -- 1289.3624 1357.5681 1401.7878 Red. masses -- 1.1414 1.4158 1.0915 Frc consts -- 1.1180 1.5374 1.2637 IR Inten -- 0.0492 0.0004 0.9387 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.01 -0.07 0.00 -0.02 -0.03 0.00 2 1 -0.17 -0.13 0.00 -0.37 -0.21 0.00 0.45 0.16 0.00 3 1 0.00 -0.04 0.00 -0.02 -0.14 0.00 0.02 0.50 0.00 4 6 -0.04 0.02 0.00 -0.09 0.07 0.00 -0.03 -0.04 0.00 5 1 0.60 0.30 0.00 0.44 0.31 0.00 0.12 0.03 0.00 6 6 -0.04 -0.02 0.00 0.09 0.07 0.00 -0.03 0.04 0.00 7 1 0.60 -0.30 0.00 -0.44 0.31 0.00 0.12 -0.03 0.00 8 6 0.00 0.07 0.00 -0.01 -0.07 0.00 -0.02 0.03 0.00 9 1 -0.17 0.13 0.00 0.37 -0.21 0.00 0.45 -0.16 0.00 10 1 0.00 0.04 0.00 0.02 -0.14 0.00 0.02 -0.50 0.00 16 17 18 A A A Frequencies -- 1451.3344 1836.4528 1867.0395 Red. masses -- 1.3881 7.6705 9.5408 Frc consts -- 1.7227 15.2417 19.5949 IR Inten -- 4.1910 0.9006 0.4525 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.00 -0.22 -0.30 0.00 0.22 0.29 0.00 2 1 -0.42 -0.12 0.00 0.16 -0.16 0.00 -0.16 0.16 0.00 3 1 -0.01 -0.52 0.00 -0.20 0.10 0.00 0.20 -0.01 0.00 4 6 0.10 -0.02 0.00 0.24 0.33 0.00 -0.42 -0.29 0.00 5 1 -0.09 -0.09 0.00 -0.30 0.06 0.00 0.01 -0.15 0.00 6 6 -0.10 -0.02 0.00 0.25 -0.33 0.00 0.42 -0.29 0.00 7 1 0.09 -0.09 0.00 -0.30 -0.06 0.00 -0.01 -0.15 0.00 8 6 -0.04 0.08 0.00 -0.22 0.30 0.00 -0.22 0.29 0.00 9 1 0.42 -0.12 0.00 0.16 0.16 0.00 0.16 0.16 0.00 10 1 0.01 -0.52 0.00 -0.20 -0.10 0.00 -0.20 -0.01 0.00 19 20 21 A A A Frequencies -- 3141.2556 3149.3856 3178.4538 Red. masses -- 1.0754 1.0806 1.1034 Frc consts -- 6.2521 6.3148 6.5678 IR Inten -- 0.1759 15.6912 9.3112 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 0.02 0.00 0.05 -0.04 0.00 2 1 -0.06 0.17 0.00 0.08 -0.22 0.00 -0.15 0.44 0.00 3 1 -0.13 0.00 0.00 0.20 0.00 0.00 -0.47 0.01 0.00 4 6 -0.02 0.05 0.00 0.02 -0.05 0.00 0.01 -0.02 0.00 5 1 0.27 -0.61 0.00 -0.26 0.57 0.00 -0.09 0.21 0.00 6 6 -0.02 -0.05 0.00 -0.02 -0.05 0.00 0.01 0.02 0.00 7 1 0.27 0.61 0.00 0.26 0.57 0.00 -0.09 -0.21 0.00 8 6 0.01 0.01 0.00 0.02 0.02 0.00 0.05 0.04 0.00 9 1 -0.06 -0.17 0.00 -0.08 -0.22 0.00 -0.15 -0.44 0.00 10 1 -0.13 0.00 0.00 -0.20 0.00 0.00 -0.47 -0.01 0.00 22 23 24 A A A Frequencies -- 3180.3531 3214.4127 3215.9891 Red. masses -- 1.1040 1.0541 1.0532 Frc consts -- 6.5792 6.4170 6.4181 IR Inten -- 19.3820 41.4303 17.7928 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.00 0.03 0.04 0.00 -0.03 -0.04 0.00 2 1 0.15 -0.43 0.00 0.19 -0.45 0.00 -0.19 0.45 0.00 3 1 0.44 -0.01 0.00 -0.50 0.04 0.00 0.51 -0.04 0.00 4 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.13 -0.29 0.00 0.01 -0.03 0.00 -0.01 0.02 0.00 6 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.13 -0.29 0.00 0.01 0.03 0.00 0.01 0.02 0.00 8 6 0.05 0.04 0.00 0.03 -0.04 0.00 0.03 -0.04 0.00 9 1 -0.15 -0.43 0.00 0.19 0.46 0.00 0.18 0.45 0.00 10 1 -0.44 -0.01 0.00 -0.50 -0.04 0.00 -0.51 -0.04 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 86.83991 306.13874 392.97852 X 1.00000 0.00000 0.00003 Y 0.00000 1.00000 0.00000 Z -0.00003 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99740 0.28292 0.22040 Rotational constants (GHZ): 20.78239 5.89517 4.59247 1 imaginary frequencies ignored. Zero-point vibrational energy 225151.4 (Joules/Mol) 53.81247 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 449.55 698.06 845.62 1000.46 1356.16 (Kelvin) 1379.49 1435.17 1512.21 1517.75 1561.94 1709.05 1855.10 1953.24 2016.86 2088.14 2642.24 2686.25 4519.56 4531.26 4573.08 4575.81 4624.82 4627.09 Zero-point correction= 0.085756 (Hartree/Particle) Thermal correction to Energy= 0.089776 Thermal correction to Enthalpy= 0.090720 Thermal correction to Gibbs Free Energy= 0.059720 Sum of electronic and zero-point Energies= 0.134553 Sum of electronic and thermal Energies= 0.138573 Sum of electronic and thermal Enthalpies= 0.139517 Sum of electronic and thermal Free Energies= 0.108518 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.335 13.702 65.245 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.861 Vibrational 54.558 7.741 3.499 Vibration 1 0.701 1.650 1.349 Vibration 2 0.841 1.283 0.696 Vibration 3 0.945 1.058 0.471 Q Log10(Q) Ln(Q) Total Bot 0.339262D-27 -27.469464 -63.250779 Total V=0 0.944723D+12 11.975304 27.574158 Vib (Bot) 0.593710D-39 -39.226426 -90.322183 Vib (Bot) 1 0.604323D+00 -0.218731 -0.503646 Vib (Bot) 2 0.343182D+00 -0.464476 -1.069496 Vib (Bot) 3 0.257258D+00 -0.589631 -1.357674 Vib (V=0) 0.165327D+01 0.218343 0.502753 Vib (V=0) 1 0.128435D+01 0.108684 0.250253 Vib (V=0) 2 0.110644D+01 0.043929 0.101151 Vib (V=0) 3 0.106230D+01 0.026247 0.060437 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.365889D+05 4.563350 10.507501 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038403 -0.000002242 0.000011984 2 1 -0.000009253 0.000000949 0.000007382 3 1 -0.000025581 0.000000784 0.000006268 4 6 -0.000007850 0.000003065 -0.000025734 5 1 0.000006163 -0.000000555 0.000000228 6 6 0.000008427 -0.000002216 -0.000021369 7 1 -0.000004911 -0.000000682 -0.000000002 8 6 -0.000038419 0.000002161 0.000008202 9 1 0.000008566 -0.000002519 0.000007148 10 1 0.000024453 0.000001253 0.000005893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038419 RMS 0.000014260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025127 RMS 0.000010748 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00022 0.01985 0.02155 0.02730 0.02791 Eigenvalues --- 0.04942 0.04975 0.09810 0.10007 0.11305 Eigenvalues --- 0.11710 0.12311 0.12547 0.15948 0.20758 Eigenvalues --- 0.35397 0.35416 0.35901 0.36026 0.37614 Eigenvalues --- 0.37630 0.52725 0.81886 0.84181 Eigenvalue 1 is -2.15D-04 should be greater than 0.000000 Eigenvector: D6 D5 D8 D7 D11 1 0.51760 0.49949 0.49949 0.48138 0.02214 D1 D3 D12 D4 D10 1 0.02214 0.01177 0.01177 -0.00722 -0.00722 Angle between quadratic step and forces= 85.24 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00121603 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07422 0.00000 0.00000 0.00000 0.00000 2.07423 R2 2.07432 0.00003 0.00000 0.00008 0.00008 2.07440 R3 2.52290 0.00002 0.00000 0.00002 0.00002 2.52292 R4 2.08866 0.00000 0.00000 -0.00002 -0.00002 2.08863 R5 2.73911 0.00000 0.00000 0.00003 0.00003 2.73914 R6 2.08865 0.00000 0.00000 -0.00002 -0.00002 2.08863 R7 2.52291 0.00001 0.00000 0.00001 0.00001 2.52292 R8 2.07422 0.00000 0.00000 0.00000 0.00000 2.07423 R9 2.07432 0.00002 0.00000 0.00007 0.00007 2.07440 A1 2.00638 -0.00001 0.00000 -0.00014 -0.00014 2.00625 A2 2.14913 0.00001 0.00000 0.00011 0.00011 2.14924 A3 2.12767 0.00000 0.00000 0.00003 0.00003 2.12770 A4 2.09124 0.00002 0.00000 0.00010 0.00010 2.09133 A5 2.19323 -0.00002 0.00000 -0.00011 -0.00011 2.19312 A6 1.99872 0.00000 0.00000 0.00002 0.00002 1.99874 A7 1.99871 0.00001 0.00000 0.00002 0.00002 1.99874 A8 2.19323 -0.00002 0.00000 -0.00011 -0.00011 2.19312 A9 2.09125 0.00002 0.00000 0.00009 0.00009 2.09133 A10 2.14914 0.00001 0.00000 0.00011 0.00011 2.14924 A11 2.12767 0.00000 0.00000 0.00003 0.00003 2.12770 A12 2.00638 -0.00001 0.00000 -0.00013 -0.00013 2.00625 D1 -3.14151 0.00000 0.00000 0.00011 0.00011 -3.14140 D2 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 D3 0.00007 0.00000 0.00000 0.00003 0.00003 0.00010 D4 3.14158 0.00000 0.00000 -0.00005 -0.00005 3.14153 D5 -3.13942 0.00000 0.00000 0.00221 0.00221 -3.13721 D6 0.00228 0.00000 0.00000 0.00226 0.00226 0.00454 D7 0.00209 0.00000 0.00000 0.00213 0.00213 0.00422 D8 -3.13940 0.00000 0.00000 0.00219 0.00219 -3.13721 D9 -0.00009 0.00000 0.00000 0.00012 0.00012 0.00003 D10 3.14148 0.00000 0.00000 0.00004 0.00004 3.14153 D11 -3.14158 0.00000 0.00000 0.00018 0.00018 -3.14140 D12 0.00000 0.00000 0.00000 0.00010 0.00010 0.00010 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003612 0.001800 NO RMS Displacement 0.001216 0.001200 NO Predicted change in Energy=-1.549786D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP72|Freq|RAM1|ZDO|C4H6|SMW110|29-Oct-2012|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Butadiene Optfre q AM1||0,1|C,-3.0333448144,2.2369979227,1.1506857347|H,-2.6346817717,2 .2371967535,2.1733594369|H,-4.1287885381,2.2356764957,1.0806106612|C,- 2.2568049308,2.2382663271,0.0646964237|H,-2.7171576491,2.2380663645,-0 .9401406795|C,-0.8073320922,2.2400593316,0.0622647933|H,-0.3503627391, 2.2430981835,-0.9441090678|C,-0.0271527229,2.2382443965,1.1456451058|H ,-0.4223771239,2.2352160256,2.169647607|H,1.0680516322,2.2396831092,1. 0718995549||Version=EM64W-G09RevC.01|State=1-A|HF=0.0487972|RMSD=8.141 e-010|RMSF=1.426e-005|ZeroPoint=0.0857556|Thermal=0.0897761|Dipole=0.0 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00125,-0.00000589|||@ WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 29 15:22:07 2012.