Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7752. 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 21-Jan-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\spk15\3rd Year Computational Labs\Tutorial\Butadiene M in PM6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- Butadiene Min PM6 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.4455 -2.44998 -0.81766 C -2.27556 -1.3165 -0.82148 C -3.65977 -1.43939 -0.85078 C -4.27674 -2.7013 -0.87759 H -0.38202 -2.33422 -0.79495 H -1.81651 -0.3168 -0.80082 H -4.28817 -0.53626 -0.85302 H -5.34399 -2.77466 -0.89983 H -1.87679 -3.429 -0.83746 H -3.67938 -3.58903 -0.87576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4049 estimate D2E/DX2 ! ! R2 R(1,5) 1.07 estimate D2E/DX2 ! ! R3 R(1,9) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.39 estimate D2E/DX2 ! ! R5 R(2,6) 1.1003 estimate D2E/DX2 ! ! R6 R(3,4) 1.4049 estimate D2E/DX2 ! ! R7 R(3,7) 1.1002 estimate D2E/DX2 ! ! R8 R(4,8) 1.07 estimate D2E/DX2 ! ! R9 R(4,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,9) 120.0 estimate D2E/DX2 ! ! A3 A(5,1,9) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.1386 estimate D2E/DX2 ! ! A5 A(1,2,6) 119.1113 estimate D2E/DX2 ! ! A6 A(3,2,6) 119.7501 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.1411 estimate D2E/DX2 ! ! A8 A(2,3,7) 119.7526 estimate D2E/DX2 ! ! A9 A(4,3,7) 119.1063 estimate D2E/DX2 ! ! A10 A(3,4,8) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,10) 120.0 estimate D2E/DX2 ! ! A12 A(8,4,10) 120.0 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 179.9967 estimate D2E/DX2 ! ! D2 D(5,1,2,6) -0.004 estimate D2E/DX2 ! ! D3 D(9,1,2,3) -0.0033 estimate D2E/DX2 ! ! D4 D(9,1,2,6) 179.996 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 0.0006 estimate D2E/DX2 ! ! D6 D(1,2,3,7) 179.9918 estimate D2E/DX2 ! ! D7 D(6,2,3,4) -179.9987 estimate D2E/DX2 ! ! D8 D(6,2,3,7) -0.0076 estimate D2E/DX2 ! ! D9 D(2,3,4,8) 179.9934 estimate D2E/DX2 ! ! D10 D(2,3,4,10) -0.0066 estimate D2E/DX2 ! ! D11 D(7,3,4,8) 0.0022 estimate D2E/DX2 ! ! D12 D(7,3,4,10) -179.9978 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 -1.445498 -2.449977 -0.817659 2 6 0 -2.275558 -1.316505 -0.821478 3 6 0 -3.659768 -1.439391 -0.850784 4 6 0 -4.276741 -2.701303 -0.877589 5 1 0 -0.382021 -2.334218 -0.794954 6 1 0 -1.816510 -0.316797 -0.800821 7 1 0 -4.288172 -0.536258 -0.853025 8 1 0 -5.343992 -2.774660 -0.899835 9 1 0 -1.876790 -3.429005 -0.837455 10 1 0 -3.679384 -3.589031 -0.875758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404910 0.000000 3 C 2.434208 1.389963 0.000000 4 C 2.843008 2.434246 1.404919 0.000000 5 H 1.070000 2.149867 3.398155 3.912854 0.000000 6 H 2.165269 1.100258 2.158776 3.427025 2.475435 7 H 3.427005 2.158795 1.100248 2.165214 4.300470 8 H 3.912854 3.398183 2.149874 1.070000 4.982585 9 H 1.070000 2.149867 2.671656 2.508172 1.853294 10 H 2.508200 2.671713 2.149874 1.070000 3.528979 6 7 8 9 10 6 H 0.000000 7 H 2.481935 0.000000 8 H 4.300468 2.475356 0.000000 9 H 3.113007 3.766030 3.528958 0.000000 10 H 3.766090 3.112967 1.853294 1.810088 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 1.421494 -0.563793 0.000015 2 6 0 0.694998 0.638695 -0.000007 3 6 0 -0.694965 0.638693 -0.000024 4 6 0 -1.421514 -0.563772 -0.000007 5 1 0 2.491283 -0.542529 -0.000027 6 1 0 1.240965 1.593937 0.000000 7 1 0 -1.240970 1.593902 0.000097 8 1 0 -2.491302 -0.542464 0.000086 9 1 0 0.905015 -1.500889 0.000073 10 1 0 -0.905073 -1.500890 -0.000087 --------------------------------------------------------------------- Rotational constants (GHZ): 18.2719456 6.5333706 4.8125729 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 71.0660540956 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=887893. 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(RPM6) = 0.633481418115E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 1.0048 ********************************************************************** 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 -- -1.03873 -0.91043 -0.81978 -0.66775 -0.62711 Alpha occ. eigenvalues -- -0.54869 -0.50826 -0.46157 -0.45234 -0.43433 Alpha occ. eigenvalues -- -0.33183 Alpha virt. eigenvalues -- -0.00500 0.06960 0.17790 0.17917 0.20411 Alpha virt. eigenvalues -- 0.21075 0.21693 0.22381 0.23351 0.23592 Alpha virt. eigenvalues -- 0.24748 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.306820 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.130235 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130238 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.306825 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.855705 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856953 7 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 7 H 0.856957 0.000000 0.000000 0.000000 8 H 0.000000 0.855705 0.000000 0.000000 9 H 0.000000 0.000000 0.850280 0.000000 10 H 0.000000 0.000000 0.000000 0.850282 Mulliken charges: 1 1 C -0.306820 2 C -0.130235 3 C -0.130238 4 C -0.306825 5 H 0.144295 6 H 0.143047 7 H 0.143043 8 H 0.144295 9 H 0.149720 10 H 0.149718 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012805 2 C 0.012812 3 C 0.012805 4 C -0.012812 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1171 Z= 0.0001 Tot= 0.1171 N-N= 7.106605409555D+01 E-N=-1.153173753181D+02 KE=-1.308641032657D+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 -0.033792539 0.064024757 0.000048089 2 6 0.092506035 -0.044272045 0.001356638 3 6 -0.083253340 -0.059881895 -0.002346598 4 6 0.021969774 0.068975215 0.001226489 5 1 0.001948970 -0.004332967 -0.000008571 6 1 -0.002372190 -0.004564198 -0.000101420 7 1 0.003143031 -0.004065835 0.000012347 8 1 -0.001152932 -0.004607825 -0.000077384 9 1 0.004571131 -0.005276636 0.000030644 10 1 -0.003567940 -0.005998571 -0.000140235 ------------------------------------------------------------------- Cartesian Forces: Max 0.092506035 RMS 0.032516684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063122400 RMS 0.019620555 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 --- 0.02024 0.02024 0.02024 0.02024 0.02123 Eigenvalues --- 0.02123 0.02222 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.33654 0.33655 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.44815 0.44816 0.47325 RFO step: Lambda=-2.92198146D-02 EMin= 2.02368876D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.13651879 RMS(Int)= 0.00457037 Iteration 2 RMS(Cart)= 0.00660842 RMS(Int)= 0.00000924 Iteration 3 RMS(Cart)= 0.00001210 RMS(Int)= 0.00000003 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65490 -0.06001 0.00000 -0.12572 -0.12572 2.52918 R2 2.02201 0.00147 0.00000 0.00366 0.00366 2.02566 R3 2.02201 0.00298 0.00000 0.00743 0.00743 2.02944 R4 2.62665 0.06312 0.00000 0.12562 0.12562 2.75227 R5 2.07919 -0.00514 0.00000 -0.01405 -0.01405 2.06514 R6 2.65491 -0.06002 0.00000 -0.12573 -0.12573 2.52918 R7 2.07917 -0.00513 0.00000 -0.01403 -0.01403 2.06514 R8 2.02201 0.00147 0.00000 0.00365 0.00365 2.02566 R9 2.02201 0.00298 0.00000 0.00743 0.00743 2.02944 A1 2.09440 0.00184 0.00000 0.00971 0.00971 2.10411 A2 2.09440 0.00546 0.00000 0.02886 0.02886 2.12326 A3 2.09440 -0.00730 0.00000 -0.03858 -0.03858 2.05582 A4 2.11427 0.02055 0.00000 0.08247 0.08247 2.19674 A5 2.07888 -0.01002 0.00000 -0.03986 -0.03986 2.03903 A6 2.09003 -0.01054 0.00000 -0.04262 -0.04262 2.04742 A7 2.11431 0.02055 0.00000 0.08244 0.08244 2.19675 A8 2.09008 -0.01054 0.00000 -0.04264 -0.04264 2.04744 A9 2.07880 -0.01001 0.00000 -0.03981 -0.03981 2.03899 A10 2.09440 0.00184 0.00000 0.00971 0.00971 2.10410 A11 2.09440 0.00546 0.00000 0.02886 0.02886 2.12326 A12 2.09440 -0.00730 0.00000 -0.03857 -0.03857 2.05582 D1 3.14153 0.00000 0.00000 0.00002 0.00002 3.14156 D2 -0.00007 0.00000 0.00000 0.00003 0.00003 -0.00004 D3 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D4 3.14152 0.00000 0.00000 0.00003 0.00003 3.14155 D5 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D6 3.14145 0.00000 0.00000 0.00005 0.00005 3.14150 D7 -3.14157 0.00000 0.00000 -0.00005 -0.00005 3.14156 D8 -0.00013 0.00000 0.00000 0.00005 0.00005 -0.00009 D9 3.14148 0.00000 0.00000 0.00008 0.00008 3.14155 D10 -0.00011 0.00000 0.00000 0.00005 0.00005 -0.00007 D11 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D12 -3.14155 0.00000 0.00000 -0.00005 -0.00005 3.14158 Item Value Threshold Converged? Maximum Force 0.063122 0.000450 NO RMS Force 0.019621 0.000300 NO Maximum Displacement 0.372703 0.001800 NO RMS Displacement 0.132890 0.001200 NO Predicted change in Energy=-1.567882D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.358534 -2.402663 -0.815368 2 6 0 -2.235521 -1.391660 -0.821521 3 6 0 -3.685935 -1.520414 -0.852198 4 6 0 -4.370694 -2.670044 -0.879115 5 1 0 -0.304399 -2.209542 -0.791971 6 1 0 -1.822285 -0.380174 -0.801675 7 1 0 -4.271299 -0.597588 -0.853390 8 1 0 -5.442404 -2.665622 -0.900610 9 1 0 -1.679564 -3.427332 -0.833465 10 1 0 -3.873798 -3.622108 -0.880044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338384 0.000000 3 C 2.489279 1.456440 0.000000 4 C 3.024676 2.489287 1.338383 0.000000 5 H 1.071935 2.097388 3.451566 4.093216 0.000000 6 H 2.075022 1.092823 2.185382 3.426937 2.377112 7 H 3.426943 2.185396 1.092822 2.074998 4.282343 8 H 4.093214 3.451569 2.097386 1.071934 5.159351 9 H 1.073934 2.110259 2.768070 2.796024 1.837338 10 H 2.796029 2.768082 2.110257 1.073933 3.839754 6 7 8 9 10 6 H 0.000000 7 H 2.459190 0.000000 8 H 4.282327 2.377074 0.000000 9 H 3.050664 3.837309 3.839749 0.000000 10 H 3.837315 3.050646 1.837339 2.203354 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 1.512337 -0.511355 0.000012 2 6 0 0.728223 0.573282 -0.000011 3 6 0 -0.728217 0.573278 -0.000001 4 6 0 -1.512339 -0.511353 -0.000006 5 1 0 2.579676 -0.412193 -0.000029 6 1 0 1.229584 1.544312 -0.000032 7 1 0 -1.229606 1.544293 0.000068 8 1 0 -2.579675 -0.412182 0.000038 9 1 0 1.101673 -1.503670 0.000074 10 1 0 -1.101681 -1.503670 -0.000081 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1809534 5.8407259 4.5782552 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 70.8335528915 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: "\\icnas1.cc.ic.ac.uk\spk15\3rd Year Computational Labs\Tutorial\Butadiene Min PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000001 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.487037503328E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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 -0.008562537 0.003790009 -0.000129207 2 6 0.007782711 0.001573506 0.000173210 3 6 -0.007941543 0.000177822 -0.000152003 4 6 0.007760711 0.005236065 0.000212943 5 1 0.005155199 -0.004602244 0.000052358 6 1 -0.005228469 0.004415970 -0.000056064 7 1 0.004369145 0.005270683 0.000147036 8 1 -0.004262430 -0.005438440 -0.000148074 9 1 0.003975718 -0.004899701 0.000023345 10 1 -0.003048505 -0.005523670 -0.000123544 ------------------------------------------------------------------- Cartesian Forces: Max 0.008562537 RMS 0.004360732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007406839 RMS 0.003761492 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= -1.46D-02 DEPred=-1.57D-02 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 5.0454D-01 8.1146D-01 Trust test= 9.34D-01 RLast= 2.70D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02024 0.02024 0.02024 0.02024 0.02123 Eigenvalues --- 0.02123 0.02222 0.14535 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16135 0.22000 0.23211 Eigenvalues --- 0.33654 0.33741 0.36711 0.37230 0.37230 Eigenvalues --- 0.37233 0.44816 0.46266 0.52165 RFO step: Lambda=-2.37556806D-03 EMin= 2.02368876D-02 Quartic linear search produced a step of -0.00756. Iteration 1 RMS(Cart)= 0.02719140 RMS(Int)= 0.00048521 Iteration 2 RMS(Cart)= 0.00046613 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52918 0.00469 0.00095 -0.00055 0.00040 2.52958 R2 2.02566 0.00424 -0.00003 0.01154 0.01152 2.03718 R3 2.02944 0.00349 -0.00006 0.00987 0.00981 2.03926 R4 2.75227 0.00314 -0.00095 0.01739 0.01644 2.76871 R5 2.06514 0.00211 0.00011 0.00496 0.00506 2.07020 R6 2.52918 0.00469 0.00095 -0.00054 0.00041 2.52959 R7 2.06514 0.00211 0.00011 0.00496 0.00507 2.07020 R8 2.02566 0.00424 -0.00003 0.01154 0.01152 2.03718 R9 2.02944 0.00349 -0.00006 0.00987 0.00982 2.03926 A1 2.10411 0.00381 -0.00007 0.02412 0.02404 2.12815 A2 2.12326 0.00343 -0.00022 0.02347 0.02325 2.14651 A3 2.05582 -0.00724 0.00029 -0.04759 -0.04729 2.00853 A4 2.19674 -0.00136 -0.00062 0.00109 0.00047 2.19721 A5 2.03903 0.00740 0.00030 0.04064 0.04094 2.07997 A6 2.04742 -0.00604 0.00032 -0.04173 -0.04141 2.00601 A7 2.19675 -0.00136 -0.00062 0.00108 0.00046 2.19721 A8 2.04744 -0.00605 0.00032 -0.04175 -0.04143 2.00601 A9 2.03899 0.00741 0.00030 0.04067 0.04097 2.07996 A10 2.10410 0.00381 -0.00007 0.02412 0.02404 2.12815 A11 2.12326 0.00343 -0.00022 0.02347 0.02325 2.14651 A12 2.05582 -0.00724 0.00029 -0.04759 -0.04730 2.00853 D1 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14159 D2 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D3 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D4 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D5 -0.00004 0.00000 0.00000 -0.00004 -0.00004 -0.00007 D6 3.14150 0.00000 0.00000 0.00004 0.00004 3.14154 D7 3.14156 0.00000 0.00000 -0.00004 -0.00004 3.14152 D8 -0.00009 0.00000 0.00000 0.00004 0.00003 -0.00005 D9 3.14155 0.00000 0.00000 0.00004 0.00004 -3.14159 D10 -0.00007 0.00000 0.00000 0.00008 0.00008 0.00001 D11 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D12 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.007407 0.000450 NO RMS Force 0.003761 0.000300 NO Maximum Displacement 0.070427 0.001800 NO RMS Displacement 0.027199 0.001200 NO Predicted change in Energy=-1.205000D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.353882 -2.398816 -0.815235 2 6 0 -2.231479 -1.388059 -0.821393 3 6 0 -3.690558 -1.517580 -0.852232 4 6 0 -4.375956 -2.667081 -0.879189 5 1 0 -0.289465 -2.229648 -0.791886 6 1 0 -1.859553 -0.357803 -0.802180 7 1 0 -4.238552 -0.568985 -0.852411 8 1 0 -5.453558 -2.688055 -0.901113 9 1 0 -1.651958 -3.435806 -0.833035 10 1 0 -3.899473 -3.635315 -0.880684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338598 0.000000 3 C 2.497599 1.465141 0.000000 4 C 3.034632 2.497602 1.338600 0.000000 5 H 1.078029 2.116734 3.475359 4.110764 0.000000 6 H 2.102761 1.095502 2.167987 3.416281 2.443171 7 H 3.416282 2.167991 1.095504 2.102761 4.284478 8 H 4.110763 3.475361 2.116735 1.078029 5.185549 9 H 1.079127 2.128204 2.799260 2.830766 1.820137 10 H 2.830768 2.799264 2.128205 1.079127 3.875041 6 7 8 9 10 6 H 0.000000 7 H 2.388882 0.000000 8 H 4.284476 2.443168 0.000000 9 H 3.085150 3.861283 3.875039 0.000000 10 H 3.861285 3.085151 1.820137 2.256856 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 1.517315 -0.510152 0.000009 2 6 0 0.732572 0.574294 -0.000013 3 6 0 -0.732569 0.574294 0.000016 4 6 0 -1.517316 -0.510151 -0.000011 5 1 0 2.592774 -0.435761 -0.000013 6 1 0 1.194440 1.567673 -0.000053 7 1 0 -1.194442 1.567674 0.000045 8 1 0 -2.592775 -0.435757 0.000009 9 1 0 1.128426 -1.516770 0.000052 10 1 0 -1.128430 -1.516771 -0.000049 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9488400 5.8005358 4.5427040 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 70.6638960675 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: "\\icnas1.cc.ic.ac.uk\spk15\3rd Year Computational Labs\Tutorial\Butadiene Min PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.471607305578E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-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 -0.005575237 0.003594217 -0.000071219 2 6 0.003594497 -0.001149778 0.000059653 3 6 -0.003337419 -0.001766373 -0.000088808 4 6 0.004854814 0.004521741 0.000150132 5 1 0.001347540 -0.002009427 0.000004216 6 1 -0.001645380 0.000574212 -0.000026662 7 1 0.001518990 0.000854502 0.000040939 8 1 -0.000971699 -0.002215280 -0.000045044 9 1 0.001695793 -0.001060940 0.000022046 10 1 -0.001481900 -0.001342875 -0.000045253 ------------------------------------------------------------------- Cartesian Forces: Max 0.005575237 RMS 0.002178259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002798544 RMS 0.001327264 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= -1.54D-03 DEPred=-1.21D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 8.4853D-01 3.5845D-01 Trust test= 1.28D+00 RLast= 1.19D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02024 0.02024 0.02024 0.02024 0.02119 Eigenvalues --- 0.02119 0.02222 0.09443 0.16000 0.16000 Eigenvalues --- 0.16000 0.16025 0.16254 0.22000 0.23540 Eigenvalues --- 0.33654 0.33790 0.36473 0.37230 0.37230 Eigenvalues --- 0.37246 0.44816 0.48291 0.53552 RFO step: Lambda=-2.10055181D-04 EMin= 2.02368876D-02 Quartic linear search produced a step of 0.43647. Iteration 1 RMS(Cart)= 0.01688660 RMS(Int)= 0.00019657 Iteration 2 RMS(Cart)= 0.00019229 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52958 -0.00206 0.00018 -0.01156 -0.01138 2.51820 R2 2.03718 0.00102 0.00503 0.00021 0.00523 2.04241 R3 2.03926 0.00055 0.00428 -0.00089 0.00339 2.04265 R4 2.76871 -0.00059 0.00718 -0.00261 0.00457 2.77328 R5 2.07020 -0.00002 0.00221 -0.00232 -0.00011 2.07009 R6 2.52959 -0.00206 0.00018 -0.01157 -0.01139 2.51819 R7 2.07020 -0.00002 0.00221 -0.00233 -0.00011 2.07009 R8 2.03718 0.00102 0.00503 0.00021 0.00523 2.04241 R9 2.03926 0.00055 0.00428 -0.00089 0.00339 2.04265 A1 2.12815 0.00168 0.01049 0.00741 0.01791 2.14606 A2 2.14651 0.00112 0.01015 0.00335 0.01350 2.16001 A3 2.00853 -0.00280 -0.02064 -0.01077 -0.03141 1.97712 A4 2.19721 -0.00181 0.00020 -0.00910 -0.00890 2.18831 A5 2.07997 0.00271 0.01787 0.00702 0.02489 2.10486 A6 2.00601 -0.00090 -0.01807 0.00208 -0.01599 1.99002 A7 2.19721 -0.00181 0.00020 -0.00910 -0.00890 2.18831 A8 2.00601 -0.00090 -0.01808 0.00208 -0.01600 1.99001 A9 2.07996 0.00271 0.01788 0.00702 0.02490 2.10486 A10 2.12815 0.00168 0.01049 0.00741 0.01791 2.14606 A11 2.14651 0.00112 0.01015 0.00335 0.01350 2.16001 A12 2.00853 -0.00280 -0.02064 -0.01077 -0.03141 1.97712 D1 -3.14159 0.00000 0.00002 -0.00002 0.00000 -3.14159 D2 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 D3 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 D4 3.14159 0.00000 0.00002 -0.00001 0.00001 -3.14159 D5 -0.00007 0.00000 -0.00002 0.00002 0.00001 -0.00007 D6 3.14154 0.00000 0.00002 -0.00003 -0.00001 3.14152 D7 3.14152 0.00000 -0.00002 0.00002 0.00001 3.14153 D8 -0.00005 0.00000 0.00002 -0.00003 -0.00002 -0.00007 D9 -3.14159 0.00000 0.00002 -0.00002 0.00000 -3.14159 D10 0.00001 0.00000 0.00003 -0.00005 -0.00001 0.00000 D11 -0.00001 0.00000 -0.00001 0.00004 0.00002 0.00001 D12 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.002799 0.000450 NO RMS Force 0.001327 0.000300 NO Maximum Displacement 0.047472 0.001800 NO RMS Displacement 0.016921 0.001200 NO Predicted change in Energy=-2.575383D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.366165 -2.395704 -0.815446 2 6 0 -2.230829 -1.381764 -0.821310 3 6 0 -3.692316 -1.511497 -0.852204 4 6 0 -4.364415 -2.661852 -0.878895 5 1 0 -0.294845 -2.254769 -0.792276 6 1 0 -1.875445 -0.345743 -0.802366 7 1 0 -4.225037 -0.554312 -0.851965 8 1 0 -5.443827 -2.711836 -0.901190 9 1 0 -1.659951 -3.435786 -0.833199 10 1 0 -3.891605 -3.633883 -0.880508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332574 0.000000 3 C 2.488805 1.467559 0.000000 4 C 3.010708 2.488801 1.332571 0.000000 5 H 1.080799 2.123915 3.478340 4.090797 0.000000 6 H 2.112316 1.095443 2.159279 3.400763 2.478463 7 H 3.400766 2.159278 1.095443 2.112316 4.282701 8 H 4.090797 3.478337 2.123912 1.080799 5.170376 9 H 1.080923 2.131912 2.798884 2.813394 1.805544 10 H 2.813391 2.798879 2.131910 1.080923 3.853106 6 7 8 9 10 6 H 0.000000 7 H 2.359352 0.000000 8 H 4.282699 2.478464 0.000000 9 H 3.097701 3.857838 3.853108 0.000000 10 H 3.857833 3.097701 1.805544 2.240929 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 1.505355 -0.509431 0.000010 2 6 0 0.733778 0.577041 -0.000013 3 6 0 -0.733781 0.577040 0.000012 4 6 0 -1.505353 -0.509432 -0.000009 5 1 0 2.585189 -0.463772 -0.000008 6 1 0 1.179675 1.577627 -0.000053 7 1 0 -1.179677 1.577626 0.000055 8 1 0 -2.585187 -0.463777 0.000009 9 1 0 1.120467 -1.519508 0.000048 10 1 0 -1.120462 -1.519508 -0.000049 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7870708 5.8686442 4.5765766 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 70.7323960544 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: "\\icnas1.cc.ic.ac.uk\spk15\3rd Year Computational Labs\Tutorial\Butadiene Min PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.469403512598E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-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 0.002358033 -0.002333229 0.000020813 2 6 -0.001470705 0.003169324 0.000006261 3 6 0.000890409 0.003381696 0.000057091 4 6 -0.001910994 -0.002714581 -0.000069815 5 1 -0.000032357 -0.000294607 -0.000003998 6 1 0.000359487 -0.000324589 0.000003598 7 1 -0.000296695 -0.000382979 -0.000010498 8 1 0.000083621 -0.000284481 -0.000001477 9 1 0.000236726 -0.000087968 0.000003898 10 1 -0.000217524 -0.000128585 -0.000005875 ------------------------------------------------------------------- Cartesian Forces: Max 0.003381696 RMS 0.001254896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003732887 RMS 0.000974124 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= -2.20D-04 DEPred=-2.58D-04 R= 8.56D-01 TightC=F SS= 1.41D+00 RLast= 7.24D-02 DXNew= 8.4853D-01 2.1731D-01 Trust test= 8.56D-01 RLast= 7.24D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02024 0.02024 0.02024 0.02024 0.02117 Eigenvalues --- 0.02117 0.02222 0.08808 0.16000 0.16000 Eigenvalues --- 0.16000 0.16020 0.16958 0.22000 0.23042 Eigenvalues --- 0.33654 0.33940 0.36713 0.37230 0.37230 Eigenvalues --- 0.37240 0.44816 0.47550 0.60361 RFO step: Lambda=-4.77416266D-05 EMin= 2.02368877D-02 Quartic linear search produced a step of -0.13356. Iteration 1 RMS(Cart)= 0.00310171 RMS(Int)= 0.00000233 Iteration 2 RMS(Cart)= 0.00000237 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 2.51820 0.00373 0.00152 0.00469 0.00621 2.52441 R2 2.04241 -0.00007 -0.00070 0.00050 -0.00020 2.04221 R3 2.04265 0.00002 -0.00045 0.00041 -0.00004 2.04261 R4 2.77328 0.00146 -0.00061 0.00338 0.00277 2.77606 R5 2.07009 -0.00019 0.00001 -0.00073 -0.00071 2.06937 R6 2.51819 0.00373 0.00152 0.00469 0.00622 2.52441 R7 2.07009 -0.00019 0.00002 -0.00073 -0.00071 2.06937 R8 2.04241 -0.00007 -0.00070 0.00050 -0.00020 2.04221 R9 2.04265 0.00002 -0.00045 0.00042 -0.00004 2.04261 A1 2.14606 0.00022 -0.00239 0.00398 0.00159 2.14764 A2 2.16001 0.00015 -0.00180 0.00284 0.00103 2.16105 A3 1.97712 -0.00037 0.00420 -0.00682 -0.00262 1.97450 A4 2.18831 -0.00004 0.00119 -0.00159 -0.00040 2.18791 A5 2.10486 -0.00044 -0.00332 0.00093 -0.00239 2.10246 A6 1.99002 0.00048 0.00214 0.00066 0.00279 1.99281 A7 2.18831 -0.00004 0.00119 -0.00159 -0.00040 2.18791 A8 1.99001 0.00048 0.00214 0.00066 0.00279 1.99281 A9 2.10486 -0.00044 -0.00333 0.00093 -0.00240 2.10247 A10 2.14606 0.00022 -0.00239 0.00398 0.00159 2.14764 A11 2.16001 0.00015 -0.00180 0.00284 0.00103 2.16105 A12 1.97712 -0.00037 0.00420 -0.00682 -0.00262 1.97450 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D5 -0.00007 0.00000 0.00000 0.00000 -0.00001 -0.00007 D6 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D7 3.14153 0.00000 0.00000 0.00000 0.00000 3.14152 D8 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00001 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 0.003733 0.000450 NO RMS Force 0.000974 0.000300 NO Maximum Displacement 0.006508 0.001800 NO RMS Displacement 0.003100 0.001200 NO Predicted change in Energy=-2.923598D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.363935 -2.395909 -0.815403 2 6 0 -2.230326 -1.379123 -0.821271 3 6 0 -3.693274 -1.508987 -0.852193 4 6 0 -4.366575 -2.662449 -0.878946 5 1 0 -0.292443 -2.257115 -0.792256 6 1 0 -1.872175 -0.344455 -0.802287 7 1 0 -4.228481 -0.553621 -0.852025 8 1 0 -5.445778 -2.714570 -0.901259 9 1 0 -1.657055 -3.436157 -0.833138 10 1 0 -3.894392 -3.634762 -0.880580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335860 0.000000 3 C 2.492751 1.469026 0.000000 4 C 3.015117 2.492751 1.335861 0.000000 5 H 1.080691 2.127699 3.482663 4.095163 0.000000 6 H 2.113514 1.095066 2.162181 3.406024 2.480710 7 H 3.406022 2.162180 1.095066 2.113516 4.289272 8 H 4.095163 3.482664 2.127700 1.080691 5.174747 9 H 1.080903 2.135456 2.803665 2.818194 1.803878 10 H 2.818195 2.803666 2.135457 1.080903 3.857428 6 7 8 9 10 6 H 0.000000 7 H 2.366094 0.000000 8 H 4.289275 2.480713 0.000000 9 H 3.099330 3.862849 3.857428 0.000000 10 H 3.862850 3.099332 1.803878 2.246636 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 1.507558 -0.510562 0.000010 2 6 0 0.734513 0.578899 -0.000014 3 6 0 -0.734513 0.578899 0.000014 4 6 0 -1.507559 -0.510561 -0.000010 5 1 0 2.587373 -0.467053 -0.000010 6 1 0 1.183049 1.577891 -0.000055 7 1 0 -1.183046 1.577893 0.000056 8 1 0 -2.587374 -0.467052 0.000010 9 1 0 1.123317 -1.520864 0.000055 10 1 0 -1.123319 -1.520864 -0.000055 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7060838 5.8525384 4.5628553 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 70.6785541890 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: "\\icnas1.cc.ic.ac.uk\spk15\3rd Year Computational Labs\Tutorial\Butadiene Min PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.469175015942E-01 A.U. after 8 cycles NFock= 7 Conv=0.95D-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 -0.000523762 0.000607881 -0.000003381 2 6 0.000015479 -0.000504970 -0.000005489 3 6 0.000073389 -0.000500733 -0.000004130 4 6 0.000408771 0.000691766 0.000015898 5 1 -0.000216938 0.000021630 -0.000004185 6 1 0.000115618 -0.000329484 -0.000001504 7 1 -0.000055797 -0.000344903 -0.000005037 8 1 0.000209843 0.000059579 0.000004970 9 1 -0.000011717 0.000149700 0.000001394 10 1 -0.000014887 0.000149532 0.000001464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000691766 RMS 0.000269905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001082610 RMS 0.000322832 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= -2.28D-05 DEPred=-2.92D-05 R= 7.82D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-02 DXNew= 8.4853D-01 3.4762D-02 Trust test= 7.82D-01 RLast= 1.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02024 0.02024 0.02024 0.02024 0.02117 Eigenvalues --- 0.02117 0.02222 0.09282 0.15684 0.16000 Eigenvalues --- 0.16000 0.16000 0.16025 0.22000 0.23089 Eigenvalues --- 0.33503 0.33654 0.36640 0.37230 0.37230 Eigenvalues --- 0.37245 0.44816 0.50232 0.81738 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.16924674D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82296 0.17704 Iteration 1 RMS(Cart)= 0.00184534 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52441 -0.00108 -0.00110 0.00007 -0.00103 2.52338 R2 2.04221 -0.00021 0.00004 -0.00051 -0.00048 2.04173 R3 2.04261 -0.00014 0.00001 -0.00030 -0.00029 2.04232 R4 2.77606 -0.00062 -0.00049 -0.00056 -0.00105 2.77500 R5 2.06937 -0.00027 0.00013 -0.00071 -0.00058 2.06879 R6 2.52441 -0.00108 -0.00110 0.00007 -0.00103 2.52338 R7 2.06937 -0.00027 0.00013 -0.00071 -0.00058 2.06879 R8 2.04221 -0.00021 0.00004 -0.00052 -0.00048 2.04173 R9 2.04261 -0.00014 0.00001 -0.00030 -0.00029 2.04232 A1 2.14764 -0.00003 -0.00028 -0.00005 -0.00033 2.14731 A2 2.16105 -0.00004 -0.00018 -0.00012 -0.00031 2.16074 A3 1.97450 0.00007 0.00046 0.00018 0.00064 1.97514 A4 2.18791 -0.00027 0.00007 -0.00093 -0.00086 2.18705 A5 2.10246 -0.00009 0.00042 -0.00132 -0.00089 2.10157 A6 1.99281 0.00036 -0.00049 0.00225 0.00175 1.99456 A7 2.18791 -0.00027 0.00007 -0.00093 -0.00086 2.18705 A8 1.99281 0.00036 -0.00049 0.00225 0.00175 1.99456 A9 2.10247 -0.00009 0.00042 -0.00132 -0.00090 2.10157 A10 2.14764 -0.00003 -0.00028 -0.00005 -0.00033 2.14731 A11 2.16105 -0.00004 -0.00018 -0.00012 -0.00031 2.16074 A12 1.97450 0.00007 0.00046 0.00018 0.00064 1.97514 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D6 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D7 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D8 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001083 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.005108 0.001800 NO RMS Displacement 0.001845 0.001200 NO Predicted change in Energy=-2.746838D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.365469 -2.395922 -0.815433 2 6 0 -2.230634 -1.378806 -0.821273 3 6 0 -3.693027 -1.508621 -0.852183 4 6 0 -4.365062 -2.662191 -0.878914 5 1 0 -0.294155 -2.257724 -0.792299 6 1 0 -1.870771 -0.345059 -0.802267 7 1 0 -4.229758 -0.554463 -0.852059 8 1 0 -5.443984 -2.714866 -0.901226 9 1 0 -1.659758 -3.435680 -0.833187 10 1 0 -3.891816 -3.633815 -0.880517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335317 0.000000 3 C 2.491221 1.468469 0.000000 4 C 3.012057 2.491221 1.335317 0.000000 5 H 1.080438 2.126802 3.480958 4.091867 0.000000 6 H 2.112237 1.094759 2.162634 3.405358 2.478730 7 H 3.405358 2.162634 1.094759 2.112237 4.288780 8 H 4.091867 3.480958 2.126802 1.080438 5.171226 9 H 1.080748 2.134659 2.801446 2.814080 1.803918 10 H 2.814080 2.801446 2.134659 1.080748 3.852865 6 7 8 9 10 6 H 0.000000 7 H 2.368787 0.000000 8 H 4.288780 2.478731 0.000000 9 H 3.097970 3.860915 3.852865 0.000000 10 H 3.860915 3.097970 1.803918 2.241335 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 1.506029 -0.510594 0.000011 2 6 0 0.734234 0.579087 -0.000014 3 6 0 -0.734234 0.579087 0.000014 4 6 0 -1.506029 -0.510594 -0.000011 5 1 0 2.585613 -0.467662 -0.000011 6 1 0 1.184393 1.577011 -0.000057 7 1 0 -1.184393 1.577011 0.000057 8 1 0 -2.585613 -0.467662 0.000011 9 1 0 1.120667 -1.520304 0.000055 10 1 0 -1.120667 -1.520304 -0.000055 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7077164 5.8623397 4.5688901 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 70.6980827618 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: "\\icnas1.cc.ic.ac.uk\spk15\3rd Year Computational Labs\Tutorial\Butadiene Min PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.469143536010E-01 A.U. after 8 cycles NFock= 7 Conv=0.74D-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 -0.000043967 0.000072242 -0.000000119 2 6 -0.000064527 0.000035503 -0.000000910 3 6 0.000057384 0.000046417 0.000001610 4 6 0.000030434 0.000078779 0.000001650 5 1 -0.000041891 -0.000029870 -0.000001146 6 1 0.000030684 -0.000095342 -0.000000506 7 1 -0.000013410 -0.000099270 -0.000001323 8 1 0.000046506 -0.000022029 0.000000625 9 1 0.000030039 0.000009511 0.000000769 10 1 -0.000031254 0.000004059 -0.000000649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099270 RMS 0.000041839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090033 RMS 0.000044340 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.15D-06 DEPred=-2.75D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.87D-03 DXNew= 8.4853D-01 1.1613D-02 Trust test= 1.15D+00 RLast= 3.87D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02024 0.02024 0.02024 0.02024 0.02117 Eigenvalues --- 0.02117 0.02222 0.09391 0.13005 0.16000 Eigenvalues --- 0.16000 0.16000 0.16026 0.22000 0.22807 Eigenvalues --- 0.32614 0.33654 0.36400 0.37230 0.37230 Eigenvalues --- 0.37241 0.44816 0.49813 0.79992 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.31648266D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31200 -0.25917 -0.05283 Iteration 1 RMS(Cart)= 0.00055157 RMS(Int)= 0.00000014 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 2.52338 -0.00008 0.00001 -0.00005 -0.00004 2.52334 R2 2.04173 -0.00005 -0.00016 0.00001 -0.00015 2.04158 R3 2.04232 -0.00002 -0.00009 0.00005 -0.00005 2.04227 R4 2.77500 -0.00009 -0.00018 -0.00002 -0.00020 2.77481 R5 2.06879 -0.00008 -0.00022 -0.00010 -0.00032 2.06848 R6 2.52338 -0.00008 0.00001 -0.00005 -0.00004 2.52334 R7 2.06879 -0.00008 -0.00022 -0.00010 -0.00032 2.06848 R8 2.04173 -0.00005 -0.00016 0.00001 -0.00015 2.04158 R9 2.04232 -0.00002 -0.00009 0.00005 -0.00005 2.04227 A1 2.14731 0.00002 -0.00002 0.00019 0.00017 2.14748 A2 2.16074 0.00002 -0.00004 0.00024 0.00020 2.16094 A3 1.97514 -0.00003 0.00006 -0.00044 -0.00038 1.97476 A4 2.18705 -0.00005 -0.00029 -0.00004 -0.00033 2.18672 A5 2.10157 -0.00004 -0.00041 0.00006 -0.00035 2.10122 A6 1.99456 0.00009 0.00069 -0.00001 0.00068 1.99524 A7 2.18705 -0.00005 -0.00029 -0.00004 -0.00033 2.18672 A8 1.99456 0.00009 0.00069 -0.00001 0.00068 1.99524 A9 2.10157 -0.00004 -0.00041 0.00006 -0.00035 2.10122 A10 2.14731 0.00002 -0.00002 0.00019 0.00017 2.14748 A11 2.16074 0.00002 -0.00004 0.00024 0.00020 2.16094 A12 1.97514 -0.00003 0.00006 -0.00044 -0.00038 1.97476 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00008 D6 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D7 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D8 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.001073 0.001800 YES RMS Displacement 0.000552 0.001200 YES Predicted change in Energy=-1.508341D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3353 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.0804 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0807 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4685 -DE/DX = -0.0001 ! ! R5 R(2,6) 1.0948 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3353 -DE/DX = -0.0001 ! ! R7 R(3,7) 1.0948 -DE/DX = -0.0001 ! ! R8 R(4,8) 1.0804 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,5) 123.0317 -DE/DX = 0.0 ! ! A2 A(2,1,9) 123.8014 -DE/DX = 0.0 ! ! A3 A(5,1,9) 113.1669 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.309 -DE/DX = -0.0001 ! ! A5 A(1,2,6) 120.4111 -DE/DX = 0.0 ! ! A6 A(3,2,6) 114.2799 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 125.309 -DE/DX = -0.0001 ! ! A8 A(2,3,7) 114.2799 -DE/DX = 0.0001 ! ! A9 A(4,3,7) 120.4111 -DE/DX = 0.0 ! ! A10 A(3,4,8) 123.0317 -DE/DX = 0.0 ! ! A11 A(3,4,10) 123.8013 -DE/DX = 0.0 ! ! A12 A(8,4,10) 113.167 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -0.0001 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(9,1,2,6) 179.9999 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -0.0042 -DE/DX = 0.0 ! ! D6 D(1,2,3,7) 179.996 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 179.9959 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) -0.0039 -DE/DX = 0.0 ! ! D9 D(2,3,4,8) -180.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,10) 0.0001 -DE/DX = 0.0 ! ! D11 D(7,3,4,8) -0.0002 -DE/DX = 0.0 ! ! D12 D(7,3,4,10) 179.9999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.365469 -2.395922 -0.815433 2 6 0 -2.230634 -1.378806 -0.821273 3 6 0 -3.693027 -1.508621 -0.852183 4 6 0 -4.365062 -2.662191 -0.878914 5 1 0 -0.294155 -2.257724 -0.792299 6 1 0 -1.870771 -0.345059 -0.802267 7 1 0 -4.229758 -0.554463 -0.852059 8 1 0 -5.443984 -2.714866 -0.901226 9 1 0 -1.659758 -3.435680 -0.833187 10 1 0 -3.891816 -3.633815 -0.880517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335317 0.000000 3 C 2.491221 1.468469 0.000000 4 C 3.012057 2.491221 1.335317 0.000000 5 H 1.080438 2.126802 3.480958 4.091867 0.000000 6 H 2.112237 1.094759 2.162634 3.405358 2.478730 7 H 3.405358 2.162634 1.094759 2.112237 4.288780 8 H 4.091867 3.480958 2.126802 1.080438 5.171226 9 H 1.080748 2.134659 2.801446 2.814080 1.803918 10 H 2.814080 2.801446 2.134659 1.080748 3.852865 6 7 8 9 10 6 H 0.000000 7 H 2.368787 0.000000 8 H 4.288780 2.478731 0.000000 9 H 3.097970 3.860915 3.852865 0.000000 10 H 3.860915 3.097970 1.803918 2.241335 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 1.506029 -0.510594 0.000011 2 6 0 0.734234 0.579087 -0.000014 3 6 0 -0.734234 0.579087 0.000014 4 6 0 -1.506029 -0.510594 -0.000011 5 1 0 2.585613 -0.467662 -0.000011 6 1 0 1.184393 1.577011 -0.000057 7 1 0 -1.184393 1.577011 0.000057 8 1 0 -2.585613 -0.467662 0.000011 9 1 0 1.120667 -1.520304 0.000055 10 1 0 -1.120667 -1.520304 -0.000055 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7077164 5.8623397 4.5688901 ********************************************************************** 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 -- -1.03437 -0.94034 -0.80965 -0.67663 -0.62057 Alpha occ. eigenvalues -- -0.55079 -0.52092 -0.45603 -0.43935 -0.43739 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01104 0.07396 0.16134 0.18989 0.21340 Alpha virt. eigenvalues -- 0.21556 0.21592 0.23003 0.23270 0.23401 Alpha virt. eigenvalues -- 0.24472 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323702 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.113773 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.113773 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.323702 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851717 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862343 7 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 7 H 0.862343 0.000000 0.000000 0.000000 8 H 0.000000 0.851717 0.000000 0.000000 9 H 0.000000 0.000000 0.848466 0.000000 10 H 0.000000 0.000000 0.000000 0.848466 Mulliken charges: 1 1 C -0.323702 2 C -0.113773 3 C -0.113773 4 C -0.323702 5 H 0.148283 6 H 0.137657 7 H 0.137657 8 H 0.148283 9 H 0.151534 10 H 0.151534 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023884 2 C 0.023884 3 C 0.023884 4 C -0.023884 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0734 Z= 0.0000 Tot= 0.0734 N-N= 7.069808276185D+01 E-N=-1.145121533439D+02 KE=-1.311474313426D+01 1|1| IMPERIAL COLLEGE-CHWS-116|FOpt|RPM6|ZDO|C4H6|SPK15|21-Jan-2018|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine||Butadiene M in PM6||0,1|C,-1.3654685113,-2.3959223108,-0.8154331041|C,-2.230633999 3,-1.3788061263,-0.8212733016|C,-3.6930270007,-1.5086206096,-0.8521830 893|C,-4.3650619266,-2.6621911581,-0.8789141138|H,-0.2941553874,-2.257 7240907,-0.7922985457|H,-1.8707706374,-0.3450588378,-0.8022665693|H,-4 .2297577873,-0.554463204,-0.8520593421|H,-5.443984208,-2.7148664719,-0 .9012255665|H,-1.6597578162,-3.4356797257,-0.8331867942|H,-3.891815805 7,-3.6338147453,-0.8805173633||Version=EM64W-G09RevD.01|State=1-A|HF=0 .0469144|RMSD=7.392e-009|RMSF=4.184e-005|Dipole=-0.0025592,0.0287648,0 .0002767|PG=C01 [X(C4H6)]||@ LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL Job cpu time: 0 days 0 hours 1 minutes 57.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 21 14:43:42 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/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=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 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: "\\icnas1.cc.ic.ac.uk\spk15\3rd Year Computational Labs\Tutorial\Butadiene Min PM6.chk" ----------------- Butadiene Min PM6 ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3654685113,-2.3959223108,-0.8154331041 C,0,-2.2306339993,-1.3788061263,-0.8212733016 C,0,-3.6930270007,-1.5086206096,-0.8521830893 C,0,-4.3650619266,-2.6621911581,-0.8789141138 H,0,-0.2941553874,-2.2577240907,-0.7922985457 H,0,-1.8707706374,-0.3450588378,-0.8022665693 H,0,-4.2297577873,-0.554463204,-0.8520593421 H,0,-5.443984208,-2.7148664719,-0.9012255665 H,0,-1.6597578162,-3.4356797257,-0.8331867942 H,0,-3.8918158057,-3.6338147453,-0.8805173633 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3353 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0804 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0807 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4685 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0948 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3353 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0948 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0804 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0807 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 123.0317 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 123.8014 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 113.1669 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 125.309 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.4111 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 114.2799 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 125.309 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 114.2799 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.4111 calculate D2E/DX2 analytically ! ! A10 A(3,4,8) 123.0317 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 123.8013 calculate D2E/DX2 analytically ! ! A12 A(8,4,10) 113.167 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -180.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) -0.0001 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,6) 179.9999 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -0.0042 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,7) 179.996 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,4) 179.9959 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,7) -0.0039 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,8) -180.0 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,10) 0.0001 calculate D2E/DX2 analytically ! ! D11 D(7,3,4,8) -0.0002 calculate D2E/DX2 analytically ! ! D12 D(7,3,4,10) 179.9999 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 -1.365469 -2.395922 -0.815433 2 6 0 -2.230634 -1.378806 -0.821273 3 6 0 -3.693027 -1.508621 -0.852183 4 6 0 -4.365062 -2.662191 -0.878914 5 1 0 -0.294155 -2.257724 -0.792299 6 1 0 -1.870771 -0.345059 -0.802267 7 1 0 -4.229758 -0.554463 -0.852059 8 1 0 -5.443984 -2.714866 -0.901226 9 1 0 -1.659758 -3.435680 -0.833187 10 1 0 -3.891816 -3.633815 -0.880517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335317 0.000000 3 C 2.491221 1.468469 0.000000 4 C 3.012057 2.491221 1.335317 0.000000 5 H 1.080438 2.126802 3.480958 4.091867 0.000000 6 H 2.112237 1.094759 2.162634 3.405358 2.478730 7 H 3.405358 2.162634 1.094759 2.112237 4.288780 8 H 4.091867 3.480958 2.126802 1.080438 5.171226 9 H 1.080748 2.134659 2.801446 2.814080 1.803918 10 H 2.814080 2.801446 2.134659 1.080748 3.852865 6 7 8 9 10 6 H 0.000000 7 H 2.368787 0.000000 8 H 4.288780 2.478731 0.000000 9 H 3.097970 3.860915 3.852865 0.000000 10 H 3.860915 3.097970 1.803918 2.241335 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 1.506029 -0.510594 0.000011 2 6 0 0.734234 0.579087 -0.000014 3 6 0 -0.734234 0.579087 0.000014 4 6 0 -1.506029 -0.510594 -0.000011 5 1 0 2.585613 -0.467662 -0.000011 6 1 0 1.184393 1.577011 -0.000057 7 1 0 -1.184393 1.577011 0.000057 8 1 0 -2.585613 -0.467662 0.000011 9 1 0 1.120667 -1.520304 0.000055 10 1 0 -1.120667 -1.520304 -0.000055 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7077164 5.8623397 4.5688901 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 70.6980827618 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: "\\icnas1.cc.ic.ac.uk\spk15\3rd Year Computational Labs\Tutorial\Butadiene Min PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.469143536011E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.80D-01 Max=3.51D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.52D-02 Max=2.54D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.70D-03 Max=3.24D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=9.27D-04 Max=3.79D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.46D-05 Max=2.93D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=9.07D-06 Max=3.29D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 27 RMS=7.41D-07 Max=3.24D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 8 RMS=7.70D-08 Max=3.32D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=7.20D-09 Max=3.26D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 32.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -- -1.03437 -0.94034 -0.80965 -0.67663 -0.62057 Alpha occ. eigenvalues -- -0.55079 -0.52092 -0.45603 -0.43935 -0.43739 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01104 0.07396 0.16134 0.18989 0.21340 Alpha virt. eigenvalues -- 0.21556 0.21592 0.23003 0.23270 0.23401 Alpha virt. eigenvalues -- 0.24472 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323702 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.113773 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.113773 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.323702 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851717 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862343 7 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 7 H 0.862343 0.000000 0.000000 0.000000 8 H 0.000000 0.851717 0.000000 0.000000 9 H 0.000000 0.000000 0.848466 0.000000 10 H 0.000000 0.000000 0.000000 0.848466 Mulliken charges: 1 1 C -0.323702 2 C -0.113773 3 C -0.113773 4 C -0.323702 5 H 0.148283 6 H 0.137657 7 H 0.137657 8 H 0.148283 9 H 0.151534 10 H 0.151534 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023884 2 C 0.023884 3 C 0.023884 4 C -0.023884 APT charges: 1 1 C -0.417524 2 C -0.088073 3 C -0.088073 4 C -0.417524 5 H 0.198347 6 H 0.148746 7 H 0.148746 8 H 0.198347 9 H 0.158503 10 H 0.158503 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060675 2 C 0.060673 3 C 0.060673 4 C -0.060675 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0734 Z= 0.0000 Tot= 0.0734 N-N= 7.069808276185D+01 E-N=-1.145121533429D+02 KE=-1.311474313686D+01 Exact polarizability: 52.727 0.000 38.972 0.000 0.000 6.698 Approx polarizability: 31.965 0.000 31.702 0.000 0.000 4.226 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 --- -81.2581 -0.0783 -0.0070 -0.0009 7.1196 8.8258 Low frequencies --- 14.4330 283.3787 479.7840 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.6617845 1.5542984 6.0191481 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 -- -81.2576 283.3787 479.7838 Red. masses -- 1.5052 2.5515 1.1351 Frc consts -- 0.0059 0.1207 0.1539 IR Inten -- 0.0000 0.5839 7.9374 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.24 0.07 0.00 0.00 0.00 0.04 2 6 0.00 0.00 0.13 0.00 -0.10 0.00 0.00 0.00 -0.07 3 6 0.00 0.00 -0.13 0.00 -0.10 0.00 0.00 0.00 -0.07 4 6 0.00 0.00 0.08 -0.24 0.07 0.00 0.00 0.00 0.04 5 1 0.00 0.00 0.11 0.23 0.35 0.00 0.00 0.00 0.54 6 1 0.00 0.00 0.50 -0.11 -0.03 0.00 0.00 0.00 0.22 7 1 0.00 0.00 -0.50 0.11 -0.03 0.00 0.00 0.00 0.22 8 1 0.00 0.00 -0.11 -0.23 0.35 0.00 0.00 0.00 0.54 9 1 0.00 0.00 -0.46 0.49 -0.02 0.00 0.00 0.00 -0.39 10 1 0.00 0.00 0.46 -0.49 -0.02 0.00 0.00 0.00 -0.39 4 5 6 A A A Frequencies -- 559.2834 681.0179 910.6585 Red. masses -- 2.3538 1.3045 1.5088 Frc consts -- 0.4338 0.3565 0.7372 IR Inten -- 0.1807 0.0000 4.4384 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.06 0.00 0.00 0.00 0.01 -0.12 -0.02 0.00 2 6 0.13 0.19 0.00 0.00 0.00 -0.12 -0.08 -0.01 0.00 3 6 0.13 -0.19 0.00 0.00 0.00 0.12 0.08 -0.01 0.00 4 6 -0.08 -0.06 0.00 0.00 0.00 -0.01 0.12 -0.02 0.00 5 1 -0.08 -0.35 0.00 0.00 0.00 0.56 -0.11 0.55 0.00 6 1 0.04 0.20 0.00 0.00 0.00 -0.12 0.03 -0.05 0.00 7 1 0.04 -0.20 0.00 0.00 0.00 0.12 -0.03 -0.05 0.00 8 1 -0.08 0.35 0.00 0.00 0.00 -0.56 0.11 0.55 0.00 9 1 -0.48 0.19 0.00 0.00 0.00 -0.40 0.37 -0.16 0.00 10 1 -0.48 -0.19 0.00 0.00 0.00 0.40 -0.37 -0.16 0.00 7 8 9 A A A Frequencies -- 937.9197 985.8046 1042.0979 Red. masses -- 1.1599 1.4435 1.3554 Frc consts -- 0.6012 0.8265 0.8672 IR Inten -- 40.5384 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.12 2 6 0.00 0.00 0.08 0.00 0.00 0.14 0.00 0.00 -0.04 3 6 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 0.04 4 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.12 5 1 0.00 0.00 0.21 0.00 0.00 0.06 0.00 0.00 -0.48 6 1 0.00 0.00 -0.62 0.00 0.00 -0.66 0.00 0.00 -0.02 7 1 0.00 0.00 -0.62 0.00 0.00 0.66 0.00 0.00 0.02 8 1 0.00 0.00 0.21 0.00 0.00 -0.06 0.00 0.00 0.48 9 1 0.00 0.00 -0.25 0.00 0.00 -0.20 0.00 0.00 -0.51 10 1 0.00 0.00 -0.25 0.00 0.00 0.20 0.00 0.00 0.51 10 11 12 A A A Frequencies -- 1044.0726 1049.0342 1132.8226 Red. masses -- 1.5814 1.3258 1.7314 Frc consts -- 1.0157 0.8596 1.3091 IR Inten -- 28.3632 157.4810 0.2493 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.04 0.00 0.00 0.00 0.12 0.02 -0.07 0.00 2 6 -0.07 -0.08 0.00 0.00 0.00 -0.03 0.14 0.09 0.00 3 6 -0.07 0.08 0.00 0.00 0.00 -0.03 -0.14 0.09 0.00 4 6 0.12 -0.04 0.00 0.00 0.00 0.12 -0.02 -0.07 0.00 5 1 0.09 -0.50 0.00 0.00 0.00 -0.47 0.04 0.02 0.00 6 1 -0.23 0.01 0.00 0.00 0.00 -0.05 0.57 -0.13 0.00 7 1 -0.23 -0.01 0.00 0.00 0.00 -0.05 -0.57 -0.13 0.00 8 1 0.09 0.50 0.00 0.00 0.00 -0.47 -0.04 0.02 0.00 9 1 -0.37 0.17 0.00 0.00 0.00 -0.51 0.31 -0.15 0.00 10 1 -0.37 -0.17 0.00 0.00 0.00 -0.51 -0.31 -0.15 0.00 13 14 15 A A A Frequencies -- 1268.7622 1299.5698 1330.9970 Red. masses -- 1.1185 1.2640 1.1004 Frc consts -- 1.0608 1.2577 1.1486 IR Inten -- 0.5096 0.0100 10.2073 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 0.02 0.05 0.00 0.02 -0.04 0.00 2 6 -0.04 -0.02 0.00 -0.08 -0.05 0.00 0.03 -0.03 0.00 3 6 -0.04 0.02 0.00 0.08 -0.05 0.00 0.03 0.03 0.00 4 6 0.01 -0.06 0.00 -0.02 0.05 0.00 0.02 0.04 0.00 5 1 0.00 0.10 0.00 0.00 0.11 0.00 0.00 0.49 0.00 6 1 0.58 -0.28 0.00 0.52 -0.30 0.00 -0.19 0.07 0.00 7 1 0.58 0.28 0.00 -0.52 -0.30 0.00 -0.19 -0.07 0.00 8 1 0.00 -0.10 0.00 0.00 0.11 0.00 0.00 -0.49 0.00 9 1 -0.22 0.14 0.00 -0.30 0.16 0.00 -0.45 0.14 0.00 10 1 -0.22 -0.14 0.00 0.30 0.16 0.00 -0.45 -0.14 0.00 16 17 18 A A A Frequencies -- 1351.6088 1774.5704 1778.1834 Red. masses -- 1.2893 9.0307 8.1724 Frc consts -- 1.3878 16.7556 15.2248 IR Inten -- 31.9490 0.2059 0.1427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 0.00 0.22 -0.30 0.00 -0.22 0.31 0.00 2 6 -0.09 -0.01 0.00 -0.36 0.30 0.00 0.25 -0.35 0.00 3 6 0.09 -0.01 0.00 0.36 0.30 0.00 0.25 0.35 0.00 4 6 0.02 0.07 0.00 -0.22 -0.30 0.00 -0.22 -0.31 0.00 5 1 -0.01 -0.53 0.00 0.19 -0.01 0.00 -0.20 -0.05 0.00 6 1 0.11 -0.08 0.00 -0.03 0.22 0.00 -0.29 -0.05 0.00 7 1 -0.11 -0.08 0.00 0.03 0.22 0.00 -0.29 0.05 0.00 8 1 0.01 -0.53 0.00 -0.19 -0.01 0.00 -0.20 0.05 0.00 9 1 0.42 -0.11 0.00 -0.12 -0.19 0.00 0.12 0.18 0.00 10 1 -0.42 -0.11 0.00 0.12 -0.19 0.00 0.12 -0.18 0.00 19 20 21 A A A Frequencies -- 2719.5227 2722.2047 2744.3770 Red. masses -- 1.0795 1.0847 1.0823 Frc consts -- 4.7041 4.7359 4.8027 IR Inten -- 31.1972 1.0580 48.9677 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.00 -0.04 -0.03 0.00 -0.03 -0.02 0.00 2 6 -0.01 -0.02 0.00 0.00 0.02 0.00 -0.02 -0.04 0.00 3 6 -0.01 0.02 0.00 0.00 0.02 0.00 -0.02 0.04 0.00 4 6 0.04 -0.03 0.00 0.04 -0.03 0.00 -0.03 0.02 0.00 5 1 -0.39 0.01 0.00 0.43 -0.01 0.00 0.30 -0.01 0.00 6 1 0.16 0.36 0.00 -0.13 -0.29 0.00 0.23 0.54 0.00 7 1 0.16 -0.36 0.00 0.13 -0.29 0.00 0.23 -0.54 0.00 8 1 -0.39 -0.01 0.00 -0.43 -0.01 0.00 0.30 0.01 0.00 9 1 -0.13 -0.42 0.00 0.14 0.44 0.00 0.07 0.24 0.00 10 1 -0.13 0.42 0.00 -0.14 0.44 0.00 0.07 -0.24 0.00 22 23 24 A A A Frequencies -- 2753.8393 2782.4493 2789.0178 Red. masses -- 1.0851 1.0552 1.0543 Frc consts -- 4.8484 4.8132 4.8321 IR Inten -- 134.3724 141.7611 74.0315 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.00 0.03 -0.04 0.00 -0.03 0.04 0.00 2 6 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.02 0.00 0.03 0.04 0.00 0.03 0.04 0.00 5 1 -0.23 0.00 0.00 -0.50 -0.02 0.00 0.51 0.02 0.00 6 1 -0.26 -0.58 0.00 0.02 0.04 0.00 -0.01 -0.02 0.00 7 1 0.26 -0.58 0.00 0.02 -0.04 0.00 0.01 -0.02 0.00 8 1 0.23 0.00 0.00 -0.50 0.02 0.00 -0.51 0.02 0.00 9 1 -0.06 -0.20 0.00 0.18 0.46 0.00 -0.17 -0.46 0.00 10 1 0.06 -0.20 0.00 0.18 -0.46 0.00 0.17 -0.46 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 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 -- 87.15308 307.85340 395.00648 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99381 0.28135 0.21927 Rotational constants (GHZ): 20.70772 5.86234 4.56889 1 imaginary frequencies ignored. Zero-point vibrational energy 205883.2 (Joules/Mol) 49.20726 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.72 690.30 804.68 979.83 1310.23 (Kelvin) 1349.46 1418.35 1499.34 1502.19 1509.32 1629.88 1825.46 1869.79 1915.01 1944.66 2553.21 2558.41 3912.78 3916.64 3948.54 3962.16 4003.32 4012.77 Zero-point correction= 0.078417 (Hartree/Particle) Thermal correction to Energy= 0.082533 Thermal correction to Enthalpy= 0.083477 Thermal correction to Gibbs Free Energy= 0.052312 Sum of electronic and zero-point Energies= 0.125331 Sum of electronic and thermal Energies= 0.129447 Sum of electronic and thermal Enthalpies= 0.130391 Sum of electronic and thermal Free Energies= 0.099227 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.790 14.149 65.591 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.876 Vibrational 50.013 8.188 3.832 Vibration 1 0.682 1.704 1.513 Vibration 2 0.836 1.295 0.711 Vibration 3 0.915 1.119 0.525 Q Log10(Q) Ln(Q) Total Bot 0.867001D-24 -24.061980 -55.404758 Total V=0 0.101659D+13 12.007146 27.647474 Vib (Bot) 0.150642D-35 -35.822054 -82.483328 Vib (Bot) 1 0.677248D+00 -0.169253 -0.389718 Vib (Bot) 2 0.348652D+00 -0.457608 -1.053681 Vib (Bot) 3 0.278090D+00 -0.555815 -1.279812 Vib (V=0) 0.176633D+01 0.247072 0.568904 Vib (V=0) 1 0.134182D+01 0.127695 0.294028 Vib (V=0) 2 0.110956D+01 0.045149 0.103960 Vib (V=0) 3 0.107213D+01 0.030248 0.069648 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368521D+05 4.566462 10.514667 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043967 0.000072242 -0.000000119 2 6 -0.000064526 0.000035503 -0.000000911 3 6 0.000057384 0.000046417 0.000001611 4 6 0.000030434 0.000078778 0.000001649 5 1 -0.000041890 -0.000029870 -0.000001146 6 1 0.000030683 -0.000095342 -0.000000507 7 1 -0.000013409 -0.000099270 -0.000001323 8 1 0.000046506 -0.000022029 0.000000625 9 1 0.000030039 0.000009512 0.000000770 10 1 -0.000031253 0.000004059 -0.000000649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099270 RMS 0.000041838 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000090034 RMS 0.000044340 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 --- -0.00095 0.01859 0.02024 0.02609 0.02668 Eigenvalues --- 0.04665 0.04665 0.08555 0.08611 0.10523 Eigenvalues --- 0.10525 0.11165 0.11551 0.13742 0.16935 Eigenvalues --- 0.26846 0.26925 0.27677 0.27879 0.28072 Eigenvalues --- 0.28143 0.43016 0.77056 0.78341 Eigenvalue 1 is -9.47D-04 should be greater than 0.000000 Eigenvector: D5 D6 D7 D8 D4 1 -0.51721 -0.49950 -0.49950 -0.48178 -0.02229 D12 D2 D11 D9 D1 1 -0.02229 -0.01117 -0.01117 0.00756 0.00756 Angle between quadratic step and forces= 35.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051900 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 2.52338 -0.00008 0.00000 -0.00004 -0.00004 2.52334 R2 2.04173 -0.00005 0.00000 -0.00015 -0.00015 2.04158 R3 2.04232 -0.00002 0.00000 -0.00004 -0.00004 2.04228 R4 2.77500 -0.00009 0.00000 -0.00025 -0.00025 2.77476 R5 2.06879 -0.00008 0.00000 -0.00030 -0.00030 2.06849 R6 2.52338 -0.00008 0.00000 -0.00004 -0.00004 2.52334 R7 2.06879 -0.00008 0.00000 -0.00030 -0.00030 2.06849 R8 2.04173 -0.00005 0.00000 -0.00015 -0.00015 2.04158 R9 2.04232 -0.00002 0.00000 -0.00004 -0.00004 2.04228 A1 2.14731 0.00002 0.00000 0.00020 0.00020 2.14751 A2 2.16074 0.00002 0.00000 0.00025 0.00025 2.16099 A3 1.97514 -0.00003 0.00000 -0.00045 -0.00045 1.97469 A4 2.18705 -0.00005 0.00000 -0.00030 -0.00030 2.18676 A5 2.10157 -0.00004 0.00000 -0.00041 -0.00041 2.10116 A6 1.99456 0.00009 0.00000 0.00071 0.00071 1.99527 A7 2.18705 -0.00005 0.00000 -0.00030 -0.00030 2.18676 A8 1.99456 0.00009 0.00000 0.00071 0.00071 1.99527 A9 2.10157 -0.00004 0.00000 -0.00041 -0.00041 2.10116 A10 2.14731 0.00002 0.00000 0.00020 0.00020 2.14751 A11 2.16074 0.00002 0.00000 0.00025 0.00025 2.16099 A12 1.97514 -0.00003 0.00000 -0.00045 -0.00045 1.97469 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -0.00007 0.00000 0.00000 -0.00007 -0.00007 -0.00015 D6 3.14152 0.00000 0.00000 -0.00007 -0.00007 3.14145 D7 3.14152 0.00000 0.00000 -0.00007 -0.00007 3.14145 D8 -0.00007 0.00000 0.00000 -0.00007 -0.00007 -0.00014 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.001114 0.001800 YES RMS Displacement 0.000519 0.001200 YES Predicted change in Energy=-1.627807D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3353 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.0804 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0807 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4685 -DE/DX = -0.0001 ! ! R5 R(2,6) 1.0948 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3353 -DE/DX = -0.0001 ! ! R7 R(3,7) 1.0948 -DE/DX = -0.0001 ! ! R8 R(4,8) 1.0804 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,5) 123.0317 -DE/DX = 0.0 ! ! A2 A(2,1,9) 123.8014 -DE/DX = 0.0 ! ! A3 A(5,1,9) 113.1669 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.309 -DE/DX = -0.0001 ! ! A5 A(1,2,6) 120.4111 -DE/DX = 0.0 ! ! A6 A(3,2,6) 114.2799 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 125.309 -DE/DX = -0.0001 ! ! A8 A(2,3,7) 114.2799 -DE/DX = 0.0001 ! ! A9 A(4,3,7) 120.4111 -DE/DX = 0.0 ! ! A10 A(3,4,8) 123.0317 -DE/DX = 0.0 ! ! A11 A(3,4,10) 123.8013 -DE/DX = 0.0 ! ! A12 A(8,4,10) 113.167 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -0.0001 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(9,1,2,6) 179.9999 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -0.0042 -DE/DX = 0.0 ! ! D6 D(1,2,3,7) 179.996 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 179.9959 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) -0.0039 -DE/DX = 0.0 ! ! D9 D(2,3,4,8) -180.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,10) 0.0001 -DE/DX = 0.0 ! ! D11 D(7,3,4,8) -0.0002 -DE/DX = 0.0 ! ! D12 D(7,3,4,10) 179.9999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-116|Freq|RPM6|ZDO|C4H6|SPK15|21-Jan-2018|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Butadi ene Min PM6||0,1|C,-1.3654685113,-2.3959223108,-0.8154331041|C,-2.2306 339993,-1.3788061263,-0.8212733016|C,-3.6930270007,-1.5086206096,-0.85 21830893|C,-4.3650619266,-2.6621911581,-0.8789141138|H,-0.2941553874,- 2.2577240907,-0.7922985457|H,-1.8707706374,-0.3450588378,-0.8022665693 |H,-4.2297577873,-0.554463204,-0.8520593421|H,-5.443984208,-2.71486647 19,-0.9012255665|H,-1.6597578162,-3.4356797257,-0.8331867942|H,-3.8918 158057,-3.6338147453,-0.8805173633||Version=EM64W-G09RevD.01|State=1-A |HF=0.0469144|RMSD=1.147e-009|RMSF=4.184e-005|ZeroPoint=0.0784168|Ther mal=0.0825328|Dipole=-0.0025592,0.0287648,0.0002767|DipoleDeriv=-0.501 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THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 21 14:44:10 2018.