Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5568. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder \cisbutadiene_semiemp_am1.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt am1 geom=connectivity integral=grid=ultrafine --------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.579 1.22144 1.3827 C -1.88188 -0.06942 1.38266 H -2.34301 2.01041 1.38275 H -0.54381 1.58829 1.38271 H -2.91707 -0.43626 1.38265 C -1.04955 -1.36511 1.38264 C 0.27637 -1.3651 1.38264 H -1.64316 -2.28913 1.3826 H 0.86996 -2.28913 1.3826 H 0.86997 -0.44108 1.38268 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(1,4) 1.0983 estimate D2E/DX2 ! ! R4 R(2,5) 1.0983 estimate D2E/DX2 ! ! R5 R(2,6) 1.54 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) 122.7159 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.718 estimate D2E/DX2 ! ! A3 A(3,1,4) 114.5661 estimate D2E/DX2 ! ! A4 A(1,2,5) 122.718 estimate D2E/DX2 ! ! A5 A(1,2,6) 134.0791 estimate D2E/DX2 ! ! A6 A(5,2,6) 103.2029 estimate D2E/DX2 ! ! A7 A(2,6,7) 122.7153 estimate D2E/DX2 ! ! A8 A(2,6,8) 114.5667 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(3,1,2,5) 0.0016 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -179.9979 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -179.9998 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 0.0008 estimate D2E/DX2 ! ! D5 D(1,2,6,7) -0.0006 estimate D2E/DX2 ! ! D6 D(1,2,6,8) -179.9996 estimate D2E/DX2 ! ! D7 D(5,2,6,7) 179.9999 estimate D2E/DX2 ! ! D8 D(5,2,6,8) 0.0009 estimate D2E/DX2 ! ! D9 D(2,6,7,9) -179.9991 estimate D2E/DX2 ! ! D10 D(2,6,7,10) 0.0013 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 -1.578996 1.221442 1.382700 2 6 0 -1.881881 -0.069416 1.382663 3 1 0 -2.343007 2.010414 1.382748 4 1 0 -0.543812 1.588286 1.382706 5 1 0 -2.917066 -0.436260 1.382653 6 6 0 -1.049550 -1.365111 1.382637 7 6 0 0.276366 -1.365097 1.382637 8 1 0 -1.643156 -2.289132 1.382600 9 1 0 0.869961 -2.289128 1.382603 10 1 0 0.869971 -0.441076 1.382677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 1.098263 2.130353 1.848052 0.000000 5 H 2.130353 1.098263 2.513117 3.119474 0.000000 6 C 2.640184 1.540000 3.614858 2.996385 2.085756 7 C 3.183166 2.517303 4.272608 3.065152 3.325769 8 H 3.511160 2.232516 4.356132 4.030251 2.248551 9 H 4.280361 3.535499 5.367422 4.127116 4.216004 10 H 2.959967 2.776837 4.041415 2.473275 3.787040 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 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 1.626276 -0.453491 0.000039 2 6 0 0.730661 0.524225 0.000003 3 1 0 2.708599 -0.267035 0.000088 4 1 0 1.345888 -1.515359 0.000046 5 1 0 1.011049 1.586093 -0.000007 6 6 0 -0.808747 0.566917 -0.000023 7 6 0 -1.556010 -0.528369 -0.000023 8 1 0 -1.237487 1.578037 -0.000060 9 1 0 -2.653855 -0.497935 -0.000057 10 1 0 -1.127270 -1.539490 0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 21.9403753 5.3075807 4.2737265 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.2994788495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.596655867800E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0045 ********************************************************************** 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 -- -1.30146 -1.13875 -0.87731 -0.70535 -0.60913 Alpha occ. eigenvalues -- -0.54896 -0.52236 -0.45469 -0.43281 -0.42307 Alpha occ. eigenvalues -- -0.35203 Alpha virt. eigenvalues -- 0.02393 0.08166 0.12890 0.14787 0.15664 Alpha virt. eigenvalues -- 0.17071 0.18526 0.19371 0.20507 0.21001 Alpha virt. eigenvalues -- 0.22124 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.203675 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140238 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.881063 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.889483 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.893249 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.135327 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 4.210314 0.000000 0.000000 0.000000 8 H 0.000000 0.871458 0.000000 0.000000 9 H 0.000000 0.000000 0.888282 0.000000 10 H 0.000000 0.000000 0.000000 0.886912 Mulliken charges: 1 1 C -0.203675 2 C -0.140238 3 H 0.118937 4 H 0.110517 5 H 0.106751 6 C -0.135327 7 C -0.210314 8 H 0.128542 9 H 0.111718 10 H 0.113088 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025779 2 C -0.033487 6 C -0.006784 7 C 0.014491 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0491 Y= 0.0074 Z= 0.0000 Tot= 0.0497 N-N= 6.929947884955D+01 E-N=-1.103924985819D+02 KE=-1.335529929663D+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 0.011776408 -0.006868557 0.000001422 2 6 0.016441224 -0.064633559 -0.000000378 3 1 -0.000779468 -0.001874415 -0.000001295 4 1 0.000472665 0.000112620 -0.000000163 5 1 -0.010532521 0.008902731 0.000000353 6 6 -0.021760177 0.062837263 -0.000000934 7 6 0.006304704 -0.000208306 0.000000851 8 1 -0.001436987 0.001584033 0.000000352 9 1 -0.000396446 -0.000276151 0.000000210 10 1 -0.000089402 0.000424341 -0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.064633559 RMS 0.017602118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063543482 RMS 0.013065523 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 0.01858 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=-2.00826198D-02 EMin= 2.36824232D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.11466835 RMS(Int)= 0.00305798 Iteration 2 RMS(Cart)= 0.00534811 RMS(Int)= 0.00000346 Iteration 3 RMS(Cart)= 0.00000511 RMS(Int)= 0.00000004 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 -0.00578 0.00000 -0.00925 -0.00925 2.49637 R2 2.07542 -0.00080 0.00000 -0.00224 -0.00224 2.07318 R3 2.07542 0.00048 0.00000 0.00135 0.00135 2.07676 R4 2.07542 0.00695 0.00000 0.01938 0.01938 2.09480 R5 2.91018 -0.06354 0.00000 -0.20815 -0.20815 2.70202 R6 2.50562 0.00582 0.00000 0.00931 0.00931 2.51493 R7 2.07542 -0.00056 0.00000 -0.00155 -0.00155 2.07387 R8 2.07542 0.00002 0.00000 0.00005 0.00005 2.07547 R9 2.07542 0.00031 0.00000 0.00086 0.00086 2.07628 A1 2.14180 -0.00254 0.00000 -0.01412 -0.01412 2.12768 A2 2.14183 0.00122 0.00000 0.00676 0.00676 2.14860 A3 1.99956 0.00133 0.00000 0.00736 0.00736 2.00691 A4 2.14183 0.00148 0.00000 -0.01099 -0.01099 2.13085 A5 2.34012 -0.02768 0.00000 -0.11528 -0.11528 2.22484 A6 1.80123 0.02620 0.00000 0.12627 0.12627 1.92750 A7 2.14179 0.00178 0.00000 0.00740 0.00740 2.14918 A8 1.99957 -0.00303 0.00000 -0.01560 -0.01560 1.98397 A9 2.14183 0.00126 0.00000 0.00820 0.00820 2.15003 A10 2.14180 -0.00046 0.00000 -0.00254 -0.00254 2.13926 A11 2.14183 -0.00009 0.00000 -0.00049 -0.00049 2.14135 A12 1.99956 0.00054 0.00000 0.00302 0.00302 2.00258 D1 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D2 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14158 D3 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D5 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D10 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.063543 0.000450 NO RMS Force 0.013066 0.000300 NO Maximum Displacement 0.332705 0.001800 NO RMS Displacement 0.118028 0.001200 NO Predicted change in Energy=-1.078357D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.516361 1.114868 1.382704 2 6 0 -1.911551 -0.145655 1.382666 3 1 0 -2.231567 1.946773 1.382737 4 1 0 -0.458379 1.412226 1.382706 5 1 0 -2.983874 -0.426607 1.382654 6 6 0 -1.088988 -1.315210 1.382633 7 6 0 0.241061 -1.269227 1.382639 8 1 0 -1.657621 -2.253846 1.382601 9 1 0 0.863939 -2.173810 1.382610 10 1 0 0.802170 -0.324590 1.382676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321020 0.000000 3 H 1.097080 2.116758 0.000000 4 H 1.098976 2.130422 1.852009 0.000000 5 H 2.128319 1.108518 2.489759 3.124009 0.000000 6 C 2.467373 1.429850 3.456302 2.799388 2.092896 7 C 2.961831 2.428199 4.056667 2.771174 3.333199 8 H 3.371675 2.123429 4.239648 3.857236 2.257820 9 H 4.059709 3.437551 5.153772 3.822065 4.225919 10 H 2.729035 2.719614 3.789809 2.146047 3.787419 6 7 8 9 10 6 C 0.000000 7 C 1.330844 0.000000 8 H 1.097443 2.138801 0.000000 9 H 2.133335 1.098293 2.522830 0.000000 10 H 2.134902 1.098718 3.126116 1.850251 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 1.490510 -0.497212 0.000043 2 6 0 0.701952 0.562632 0.000005 3 1 0 2.583833 -0.406487 0.000076 4 1 0 1.110242 -1.528301 0.000045 5 1 0 1.103921 1.595702 -0.000007 6 6 0 -0.727750 0.583183 -0.000028 7 6 0 -1.471229 -0.520621 -0.000023 8 1 0 -1.153899 1.594508 -0.000061 9 1 0 -2.569198 -0.493937 -0.000052 10 1 0 -1.035805 -1.529377 0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7628393 6.0759921 4.7004598 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.3267733401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\cisbutadiene_semiemp_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.000001 0.000001 0.011376 Ang= 1.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.506964965583E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0038 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 0.004848463 0.017997396 0.000000510 2 6 -0.024758847 -0.007267866 -0.000000063 3 1 -0.000195565 0.001115479 -0.000000252 4 1 -0.000524420 0.000690007 0.000000294 5 1 -0.002719236 0.007288137 0.000000476 6 6 0.011045415 -0.005860361 -0.000000766 7 6 0.010335849 -0.006726027 0.000000185 8 1 0.002040270 -0.006737588 -0.000000208 9 1 -0.000407795 0.000088284 0.000000042 10 1 0.000335866 -0.000587462 -0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.024758847 RMS 0.006914683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029647033 RMS 0.007314635 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= -8.97D-03 DEPred=-1.08D-02 R= 8.32D-01 TightC=F SS= 1.41D+00 RLast= 2.72D-01 DXNew= 5.0454D-01 8.1565D-01 Trust test= 8.32D-01 RLast= 2.72D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01780 0.01795 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.13797 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16133 0.20328 0.22401 Eigenvalues --- 0.33665 0.33831 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.42621 0.60325 0.67014 RFO step: Lambda=-3.47159816D-03 EMin= 2.36824232D-03 Quartic linear search produced a step of -0.15127. Iteration 1 RMS(Cart)= 0.03766935 RMS(Int)= 0.00054608 Iteration 2 RMS(Cart)= 0.00058004 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49637 0.02013 0.00140 0.02492 0.02632 2.52268 R2 2.07318 0.00097 0.00034 0.00161 0.00195 2.07513 R3 2.07676 -0.00032 -0.00020 -0.00031 -0.00051 2.07625 R4 2.09480 0.00078 -0.00293 0.00884 0.00591 2.10070 R5 2.70202 0.02965 0.03149 0.01093 0.04242 2.74444 R6 2.51493 0.01001 -0.00141 0.01704 0.01564 2.53057 R7 2.07387 0.00471 0.00023 0.01109 0.01132 2.08519 R8 2.07547 -0.00030 -0.00001 -0.00073 -0.00074 2.07473 R9 2.07628 -0.00033 -0.00013 -0.00052 -0.00065 2.07563 A1 2.12768 0.00024 0.00214 -0.00453 -0.00239 2.12528 A2 2.14860 0.00072 -0.00102 0.00648 0.00545 2.15405 A3 2.00691 -0.00096 -0.00111 -0.00195 -0.00306 2.00385 A4 2.13085 -0.00721 0.00166 -0.04467 -0.04301 2.08784 A5 2.22484 -0.00179 0.01744 -0.05080 -0.03336 2.19148 A6 1.92750 0.00900 -0.01910 0.09547 0.07637 2.00387 A7 2.14918 0.01029 -0.00112 0.04181 0.04069 2.18987 A8 1.98397 0.00028 0.00236 0.00234 0.00470 1.98866 A9 2.15003 -0.01058 -0.00124 -0.04415 -0.04539 2.10465 A10 2.13926 -0.00080 0.00038 -0.00520 -0.00481 2.13444 A11 2.14135 0.00101 0.00007 0.00505 0.00512 2.14647 A12 2.00258 -0.00021 -0.00046 0.00015 -0.00031 2.00227 D1 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D2 -3.14158 0.00000 0.00000 -0.00003 -0.00002 3.14158 D3 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D6 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 D9 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D10 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D11 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.029647 0.000450 NO RMS Force 0.007315 0.000300 NO Maximum Displacement 0.097615 0.001800 NO RMS Displacement 0.037450 0.001200 NO Predicted change in Energy=-1.979733D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.534069 1.124484 1.382710 2 6 0 -1.941638 -0.146722 1.382669 3 1 0 -2.246559 1.960072 1.382728 4 1 0 -0.476051 1.420710 1.382714 5 1 0 -3.029601 -0.374951 1.382657 6 6 0 -1.074505 -1.311732 1.382628 7 6 0 0.264324 -1.283914 1.382637 8 1 0 -1.616136 -2.273086 1.382601 9 1 0 0.870056 -2.199597 1.382612 10 1 0 0.843007 -0.350344 1.382668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334946 0.000000 3 H 1.098111 2.128746 0.000000 4 H 1.098705 2.145878 1.850841 0.000000 5 H 2.117764 1.111644 2.462822 3.121702 0.000000 6 C 2.479183 1.452297 3.475401 2.797210 2.167939 7 C 3.005761 2.481829 4.102192 2.804130 3.417039 8 H 3.398562 2.151133 4.279844 3.865737 2.366601 9 H 4.102357 3.481367 5.197705 3.862463 4.305422 10 H 2.797429 2.792080 3.857906 2.208290 3.872687 6 7 8 9 10 6 C 0.000000 7 C 1.339118 0.000000 8 H 1.103434 2.124757 0.000000 9 H 2.137667 1.097901 2.487277 0.000000 10 H 2.145022 1.098375 3.121590 1.849451 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 1.500265 -0.513517 0.000049 2 6 0 0.727146 0.574769 0.000008 3 1 0 2.596185 -0.444178 0.000067 4 1 0 1.103088 -1.537921 0.000052 5 1 0 1.196697 1.582377 -0.000005 6 6 0 -0.725145 0.579140 -0.000034 7 6 0 -1.505493 -0.509112 -0.000024 8 1 0 -1.169895 1.588974 -0.000061 9 1 0 -2.601520 -0.444987 -0.000049 10 1 0 -1.105194 -1.531945 0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6546863 5.8931968 4.5850033 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9625605859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\cisbutadiene_semiemp_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000001 0.000001 0.006127 Ang= 0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.488885544563E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-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 0.000044007 0.000538939 -0.000001074 2 6 -0.001305885 -0.001763601 -0.000001044 3 1 0.000152607 -0.000039927 0.000000529 4 1 -0.000723429 -0.000577717 0.000000424 5 1 0.004420649 0.000309465 0.000000347 6 6 0.003513078 0.003190475 0.000001764 7 6 -0.005610706 0.000073606 -0.000000400 8 1 0.000900036 -0.001383567 -0.000000480 9 1 -0.000901211 -0.000027089 -0.000000101 10 1 -0.000489145 -0.000320585 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.005610706 RMS 0.001668467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007005245 RMS 0.001612067 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= -1.81D-03 DEPred=-1.98D-03 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 8.4853D-01 3.7389D-01 Trust test= 9.13D-01 RLast= 1.25D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01714 0.01737 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.11497 0.16000 0.16000 Eigenvalues --- 0.16000 0.16037 0.16336 0.20125 0.22413 Eigenvalues --- 0.33627 0.33872 0.33875 0.33875 0.33875 Eigenvalues --- 0.34631 0.44541 0.61003 0.75269 RFO step: Lambda=-1.64395000D-04 EMin= 2.36824232D-03 Quartic linear search produced a step of -0.07014. Iteration 1 RMS(Cart)= 0.00620209 RMS(Int)= 0.00001977 Iteration 2 RMS(Cart)= 0.00001908 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52268 -0.00024 -0.00185 0.00293 0.00108 2.52376 R2 2.07513 -0.00013 -0.00014 -0.00010 -0.00023 2.07490 R3 2.07625 -0.00085 0.00004 -0.00239 -0.00236 2.07390 R4 2.10070 -0.00439 -0.00041 -0.01137 -0.01179 2.08892 R5 2.74444 -0.00277 -0.00298 -0.00205 -0.00502 2.73942 R6 2.53057 -0.00701 -0.00110 -0.00881 -0.00991 2.52066 R7 2.08519 0.00076 -0.00079 0.00347 0.00267 2.08786 R8 2.07473 -0.00047 0.00005 -0.00138 -0.00133 2.07340 R9 2.07563 -0.00053 0.00005 -0.00153 -0.00148 2.07415 A1 2.12528 0.00037 0.00017 0.00204 0.00221 2.12749 A2 2.15405 -0.00056 -0.00038 -0.00267 -0.00305 2.15100 A3 2.00385 0.00019 0.00021 0.00063 0.00084 2.00469 A4 2.08784 0.00033 0.00302 -0.00247 0.00055 2.08838 A5 2.19148 0.00060 0.00234 -0.00038 0.00196 2.19344 A6 2.00387 -0.00094 -0.00536 0.00284 -0.00251 2.00136 A7 2.18987 -0.00008 -0.00285 0.00450 0.00164 2.19152 A8 1.98866 0.00157 -0.00033 0.00967 0.00934 1.99800 A9 2.10465 -0.00148 0.00318 -0.01416 -0.01098 2.09367 A10 2.13444 -0.00089 0.00034 -0.00566 -0.00533 2.12912 A11 2.14647 0.00019 -0.00036 0.00170 0.00134 2.14781 A12 2.00227 0.00070 0.00002 0.00396 0.00398 2.00626 D1 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 D2 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D3 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D6 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D8 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D9 3.14158 0.00000 0.00000 0.00001 0.00002 -3.14159 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 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.007005 0.000450 NO RMS Force 0.001612 0.000300 NO Maximum Displacement 0.020238 0.001800 NO RMS Displacement 0.006207 0.001200 NO Predicted change in Energy=-9.268892D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.534977 1.126324 1.382702 2 6 0 -1.939672 -0.146401 1.382664 3 1 0 -2.247545 1.961683 1.382732 4 1 0 -0.477966 1.421525 1.382715 5 1 0 -3.020858 -0.376535 1.382662 6 6 0 -1.073622 -1.308903 1.382634 7 6 0 0.259996 -1.282807 1.382640 8 1 0 -1.606519 -2.276742 1.382597 9 1 0 0.859347 -2.201840 1.382610 10 1 0 0.840646 -0.351383 1.382670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335517 0.000000 3 H 1.097988 2.130447 0.000000 4 H 1.097459 2.143589 1.850183 0.000000 5 H 2.113392 1.105407 2.462778 3.114372 0.000000 6 C 2.478544 1.449639 3.474886 2.794645 2.158943 7 C 3.004304 2.475875 4.100546 2.803212 3.403723 8 H 3.403818 2.156234 4.286626 3.866627 2.368785 9 H 4.099934 3.472655 5.194968 3.862276 4.288091 10 H 2.797714 2.787864 3.858393 2.209511 3.861586 6 7 8 9 10 6 C 0.000000 7 C 1.333874 0.000000 8 H 1.104849 2.114660 0.000000 9 H 2.129250 1.097197 2.467003 0.000000 10 H 2.140390 1.097591 3.113780 1.850551 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 1.502680 -0.509344 0.000041 2 6 0 0.723545 0.575346 0.000003 3 1 0 2.598262 -0.436700 0.000072 4 1 0 1.108189 -1.533450 0.000054 5 1 0 1.184662 1.579983 0.000001 6 6 0 -0.726095 0.574973 -0.000027 7 6 0 -1.501624 -0.510280 -0.000021 8 1 0 -1.184123 1.580409 -0.000064 9 1 0 -2.596703 -0.442144 -0.000051 10 1 0 -1.101322 -1.532270 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7765896 5.9004548 4.5953864 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0154924056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\cisbutadiene_semiemp_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000001 -0.000001 -0.001346 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.488018188849E-01 A.U. after 9 cycles NFock= 8 Conv=0.49D-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 -0.000275762 -0.000348130 0.000000603 2 6 -0.000041978 0.000871882 0.000000936 3 1 0.000033942 -0.000164917 -0.000000352 4 1 0.000113570 -0.000128963 -0.000000295 5 1 0.000171787 -0.000273296 -0.000000333 6 6 -0.001815530 0.000402047 -0.000001013 7 6 0.001482849 0.000191026 -0.000000106 8 1 -0.000037219 -0.000284750 0.000000295 9 1 0.000184024 -0.000324591 0.000000145 10 1 0.000184316 0.000059693 0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815530 RMS 0.000485579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001849389 RMS 0.000373266 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= -8.67D-05 DEPred=-9.27D-05 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 8.4853D-01 7.1117D-02 Trust test= 9.36D-01 RLast= 2.37D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01716 0.01722 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.11790 0.14873 0.16000 Eigenvalues --- 0.16000 0.16034 0.16114 0.20189 0.22126 Eigenvalues --- 0.32556 0.33696 0.33873 0.33875 0.33875 Eigenvalues --- 0.34534 0.44627 0.67998 0.81988 RFO step: Lambda=-7.87386532D-06 EMin= 2.36824233D-03 Quartic linear search produced a step of -0.06275. Iteration 1 RMS(Cart)= 0.00164338 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52376 -0.00065 -0.00007 -0.00094 -0.00101 2.52276 R2 2.07490 -0.00015 0.00001 -0.00044 -0.00042 2.07448 R3 2.07390 0.00007 0.00015 -0.00005 0.00010 2.07399 R4 2.08892 -0.00011 0.00074 -0.00161 -0.00087 2.08805 R5 2.73942 -0.00004 0.00032 -0.00076 -0.00044 2.73898 R6 2.52066 0.00185 0.00062 0.00173 0.00236 2.52301 R7 2.08786 0.00027 -0.00017 0.00101 0.00084 2.08870 R8 2.07340 0.00037 0.00008 0.00088 0.00096 2.07437 R9 2.07415 0.00015 0.00009 0.00025 0.00034 2.07449 A1 2.12749 -0.00001 -0.00014 0.00022 0.00008 2.12757 A2 2.15100 -0.00016 0.00019 -0.00126 -0.00107 2.14993 A3 2.00469 0.00016 -0.00005 0.00105 0.00100 2.00569 A4 2.08838 0.00032 -0.00003 0.00200 0.00197 2.09035 A5 2.19344 -0.00001 -0.00012 0.00022 0.00010 2.19354 A6 2.00136 -0.00031 0.00016 -0.00222 -0.00206 1.99930 A7 2.19152 0.00032 -0.00010 0.00145 0.00134 2.19286 A8 1.99800 -0.00005 -0.00059 0.00099 0.00040 1.99840 A9 2.09367 -0.00027 0.00069 -0.00244 -0.00175 2.09192 A10 2.12912 -0.00012 0.00033 -0.00127 -0.00093 2.12818 A11 2.14781 0.00019 -0.00008 0.00124 0.00115 2.14896 A12 2.00626 -0.00007 -0.00025 0.00003 -0.00022 2.00604 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D3 3.14158 0.00000 0.00000 0.00001 0.00002 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D6 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D8 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D9 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.001849 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.005890 0.001800 NO RMS Displacement 0.001644 0.001200 NO Predicted change in Energy=-4.320087D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.536046 1.127012 1.382707 2 6 0 -1.940164 -0.145337 1.382669 3 1 0 -2.248677 1.962025 1.382729 4 1 0 -0.478766 1.421438 1.382713 5 1 0 -3.020370 -0.377852 1.382659 6 6 0 -1.073986 -1.307454 1.382631 7 6 0 0.260907 -1.282821 1.382637 8 1 0 -1.606482 -2.276020 1.382598 9 1 0 0.858651 -2.203507 1.382610 10 1 0 0.843763 -0.352563 1.382672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334985 0.000000 3 H 1.097765 2.129825 0.000000 4 H 1.097510 2.142538 1.850627 0.000000 5 H 2.113725 1.104947 2.463845 3.114032 0.000000 6 C 2.477928 1.449406 3.474103 2.793051 2.156982 7 C 3.006050 2.477616 4.102077 2.803592 3.403784 8 H 3.403761 2.156652 4.286424 3.865609 2.366880 9 H 4.102064 3.474108 5.196839 3.863794 4.287169 10 H 2.802255 2.791628 3.862706 2.212727 3.864215 6 7 8 9 10 6 C 0.000000 7 C 1.335120 0.000000 8 H 1.105293 2.115085 0.000000 9 H 2.130257 1.097707 2.466199 0.000000 10 H 2.142329 1.097770 3.115025 1.851003 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 1.503012 -0.509694 0.000045 2 6 0 0.724538 0.574817 0.000008 3 1 0 2.598401 -0.437503 0.000068 4 1 0 1.107073 -1.533295 0.000052 5 1 0 1.183815 1.579791 -0.000002 6 6 0 -0.724868 0.575052 -0.000031 7 6 0 -1.503037 -0.509844 -0.000025 8 1 0 -1.183065 1.580899 -0.000063 9 1 0 -2.598438 -0.438719 -0.000051 10 1 0 -1.105654 -1.533165 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7819892 5.8955484 4.5926736 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0083212692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\cisbutadiene_semiemp_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000294 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.487974688659E-01 A.U. after 8 cycles NFock= 7 Conv=0.73D-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 0.000012307 0.000171773 -0.000000321 2 6 0.000074426 0.000063664 -0.000000660 3 1 -0.000012149 -0.000011475 0.000000206 4 1 0.000092326 -0.000031467 0.000000170 5 1 -0.000208452 -0.000136050 0.000000233 6 6 0.000076495 -0.000043079 0.000000584 7 6 -0.000022500 0.000067772 0.000000225 8 1 0.000066713 0.000000999 -0.000000168 9 1 -0.000034092 -0.000014827 -0.000000157 10 1 -0.000045073 -0.000067310 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208452 RMS 0.000067382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000232414 RMS 0.000067569 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.35D-06 DEPred=-4.32D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.20D-03 DXNew= 8.4853D-01 1.5585D-02 Trust test= 1.01D+00 RLast= 5.20D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01719 0.01721 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.11764 0.12218 0.16000 Eigenvalues --- 0.16003 0.16050 0.16122 0.19872 0.22533 Eigenvalues --- 0.33437 0.33737 0.33873 0.33875 0.34307 Eigenvalues --- 0.36119 0.44714 0.72338 0.84690 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.67073896D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00681 -0.00681 Iteration 1 RMS(Cart)= 0.00044947 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52276 0.00015 -0.00001 0.00018 0.00017 2.52293 R2 2.07448 0.00000 0.00000 -0.00003 -0.00003 2.07444 R3 2.07399 0.00008 0.00000 0.00024 0.00024 2.07423 R4 2.08805 0.00023 -0.00001 0.00059 0.00059 2.08864 R5 2.73898 0.00007 0.00000 0.00011 0.00011 2.73909 R6 2.52301 -0.00010 0.00002 -0.00008 -0.00006 2.52295 R7 2.08870 -0.00003 0.00001 -0.00004 -0.00004 2.08866 R8 2.07437 -0.00001 0.00001 0.00003 0.00004 2.07441 R9 2.07449 -0.00008 0.00000 -0.00023 -0.00022 2.07426 A1 2.12757 0.00001 0.00000 0.00010 0.00010 2.12767 A2 2.14993 -0.00006 -0.00001 -0.00048 -0.00049 2.14944 A3 2.00569 0.00005 0.00001 0.00038 0.00039 2.00608 A4 2.09035 0.00013 0.00001 0.00090 0.00091 2.09126 A5 2.19354 -0.00007 0.00000 -0.00034 -0.00034 2.19320 A6 1.99930 -0.00006 -0.00001 -0.00055 -0.00057 1.99873 A7 2.19286 0.00003 0.00001 0.00019 0.00020 2.19306 A8 1.99840 0.00005 0.00000 0.00037 0.00037 1.99878 A9 2.09192 -0.00007 -0.00001 -0.00056 -0.00058 2.09135 A10 2.12818 -0.00005 -0.00001 -0.00038 -0.00039 2.12779 A11 2.14896 0.00002 0.00001 0.00021 0.00022 2.14918 A12 2.00604 0.00003 0.00000 0.00017 0.00017 2.00621 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D3 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D8 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D9 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.001342 0.001800 YES RMS Displacement 0.000449 0.001200 YES Predicted change in Energy=-2.680023D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.335 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.0978 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0975 -DE/DX = 0.0001 ! ! R4 R(2,5) 1.1049 -DE/DX = 0.0002 ! ! R5 R(2,6) 1.4494 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.3351 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.1053 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0977 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0978 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 121.9007 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.1818 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 114.9175 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.7682 -DE/DX = 0.0001 ! ! A5 A(1,2,6) 125.6805 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 114.5513 -DE/DX = -0.0001 ! ! A7 A(2,6,7) 125.6417 -DE/DX = 0.0 ! ! A8 A(2,6,8) 114.5001 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.8582 -DE/DX = -0.0001 ! ! A10 A(6,7,9) 121.936 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.1265 -DE/DX = 0.0 ! ! A12 A(9,7,10) 114.9375 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -180.0004 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 180.0004 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -0.0001 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 0.0005 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -179.9998 -DE/DX = 0.0 ! ! D7 D(5,2,6,7) -179.9999 -DE/DX = 0.0 ! ! D8 D(5,2,6,8) -0.0001 -DE/DX = 0.0 ! ! D9 D(2,6,7,9) -180.0003 -DE/DX = 0.0 ! ! D10 D(2,6,7,10) -0.0001 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.0 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) 180.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.536046 1.127012 1.382707 2 6 0 -1.940164 -0.145337 1.382669 3 1 0 -2.248677 1.962025 1.382729 4 1 0 -0.478766 1.421438 1.382713 5 1 0 -3.020370 -0.377852 1.382659 6 6 0 -1.073986 -1.307454 1.382631 7 6 0 0.260907 -1.282821 1.382637 8 1 0 -1.606482 -2.276020 1.382598 9 1 0 0.858651 -2.203507 1.382610 10 1 0 0.843763 -0.352563 1.382672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334985 0.000000 3 H 1.097765 2.129825 0.000000 4 H 1.097510 2.142538 1.850627 0.000000 5 H 2.113725 1.104947 2.463845 3.114032 0.000000 6 C 2.477928 1.449406 3.474103 2.793051 2.156982 7 C 3.006050 2.477616 4.102077 2.803592 3.403784 8 H 3.403761 2.156652 4.286424 3.865609 2.366880 9 H 4.102064 3.474108 5.196839 3.863794 4.287169 10 H 2.802255 2.791628 3.862706 2.212727 3.864215 6 7 8 9 10 6 C 0.000000 7 C 1.335120 0.000000 8 H 1.105293 2.115085 0.000000 9 H 2.130257 1.097707 2.466199 0.000000 10 H 2.142329 1.097770 3.115025 1.851003 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 1.503012 -0.509694 0.000045 2 6 0 0.724538 0.574817 0.000008 3 1 0 2.598401 -0.437503 0.000068 4 1 0 1.107073 -1.533295 0.000052 5 1 0 1.183815 1.579791 -0.000002 6 6 0 -0.724868 0.575052 -0.000031 7 6 0 -1.503037 -0.509844 -0.000025 8 1 0 -1.183065 1.580899 -0.000063 9 1 0 -2.598438 -0.438719 -0.000051 10 1 0 -1.105654 -1.533165 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7819892 5.8955484 4.5926736 ********************************************************************** 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 -- -1.32737 -1.12532 -0.88836 -0.70109 -0.61967 Alpha occ. eigenvalues -- -0.55140 -0.51391 -0.44832 -0.44172 -0.43756 Alpha occ. eigenvalues -- -0.34381 Alpha virt. eigenvalues -- 0.01707 0.08502 0.14488 0.14522 0.15735 Alpha virt. eigenvalues -- 0.16932 0.18713 0.18931 0.20814 0.21075 Alpha virt. eigenvalues -- 0.21980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.208011 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.136293 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887395 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.888041 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880400 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136269 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 4.207959 0.000000 0.000000 0.000000 8 H 0.000000 0.880297 0.000000 0.000000 9 H 0.000000 0.000000 0.887301 0.000000 10 H 0.000000 0.000000 0.000000 0.888035 Mulliken charges: 1 1 C -0.208011 2 C -0.136293 3 H 0.112605 4 H 0.111959 5 H 0.119600 6 C -0.136269 7 C -0.207959 8 H 0.119703 9 H 0.112699 10 H 0.111965 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016554 2 C -0.016693 6 C -0.016566 7 C 0.016706 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0418 Z= 0.0000 Tot= 0.0418 N-N= 7.000832126918D+01 E-N=-1.117227621707D+02 KE=-1.339920003086D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RAM1|ZDO|C4H6|JP1713|19-Jan-2016|0 ||# opt am1 geom=connectivity integral=grid=ultrafine||Title Card Requ ired||0,1|C,-1.5360460525,1.1270123644,1.382706932|C,-1.9401639629,-0. 1453374199,1.3826692923|H,-2.2486770842,1.9620246798,1.3827289433|H,-0 .4787660011,1.4214376432,1.3827130486|H,-3.0203701605,-0.377851967,1.3 826591031|C,-1.0739859376,-1.3074538361,1.3826305466|C,0.2609070413,-1 .2828206172,1.3826367617|H,-1.6064821464,-2.2760195336,1.3825983664|H, 0.8586506814,-2.2035067641,1.3826104221|H,0.8437625726,-0.3525632294,1 .3826718939||Version=EM64W-G09RevD.01|State=1-A|HF=0.0487975|RMSD=7.30 2e-009|RMSF=6.738e-005|Dipole=0.0131809,0.0098325,-0.0000006|PG=C01 [X (C4H6)]||@ MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 19 14:18:05 2016.