Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6520. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Exercise 1 TS comp\Butadiene.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.15607 0.66474 0. C 0.90095 0.60925 -0.13473 C 0.7099 -0.38295 0.73827 C -1.95291 -0.40453 -0.06937 H -1.55061 1.66411 -0.20901 H 1.70822 1.33274 0.01689 H 1.32391 -0.52155 1.61623 H -2.99998 -0.34315 -0.32804 H -1.62224 -1.41473 0.12555 H -0.0685 -1.12648 0.64286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0622 estimate D2E/DX2 ! ! R2 R(1,4) 1.3353 estimate D2E/DX2 ! ! R3 R(1,5) 1.0946 estimate D2E/DX2 ! ! R4 R(2,3) 1.3353 estimate D2E/DX2 ! ! R5 R(2,6) 1.0946 estimate D2E/DX2 ! ! R6 R(3,7) 1.0803 estimate D2E/DX2 ! ! R7 R(3,10) 1.0807 estimate D2E/DX2 ! ! R8 R(4,8) 1.0803 estimate D2E/DX2 ! ! R9 R(4,9) 1.0807 estimate D2E/DX2 ! ! A1 A(2,1,4) 124.7715 estimate D2E/DX2 ! ! A2 A(2,1,5) 111.8169 estimate D2E/DX2 ! ! A3 A(4,1,5) 120.4039 estimate D2E/DX2 ! ! A4 A(1,2,3) 80.4771 estimate D2E/DX2 ! ! A5 A(1,2,6) 135.1399 estimate D2E/DX2 ! ! A6 A(3,2,6) 120.404 estimate D2E/DX2 ! ! A7 A(2,3,7) 123.0472 estimate D2E/DX2 ! ! A8 A(2,3,10) 123.8194 estimate D2E/DX2 ! ! A9 A(7,3,10) 113.1334 estimate D2E/DX2 ! ! A10 A(1,4,8) 123.0472 estimate D2E/DX2 ! ! A11 A(1,4,9) 123.8194 estimate D2E/DX2 ! ! A12 A(8,4,9) 113.1334 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -47.042 estimate D2E/DX2 ! ! D2 D(4,1,2,6) -171.0238 estimate D2E/DX2 ! ! D3 D(5,1,2,3) 152.6404 estimate D2E/DX2 ! ! D4 D(5,1,2,6) 28.6586 estimate D2E/DX2 ! ! D5 D(2,1,4,8) -158.7444 estimate D2E/DX2 ! ! D6 D(2,1,4,9) 21.2581 estimate D2E/DX2 ! ! D7 D(5,1,4,8) -0.0007 estimate D2E/DX2 ! ! D8 D(5,1,4,9) -179.9982 estimate D2E/DX2 ! ! D9 D(1,2,3,7) -137.2995 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 42.7019 estimate D2E/DX2 ! ! D11 D(6,2,3,7) -0.0006 estimate D2E/DX2 ! ! D12 D(6,2,3,10) -179.9991 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 -1.156069 0.664740 0.000000 2 6 0 0.900955 0.609253 -0.134730 3 6 0 0.709897 -0.382953 0.738266 4 6 0 -1.952908 -0.404528 -0.069368 5 1 0 -1.550612 1.664115 -0.209009 6 1 0 1.708216 1.332742 0.016895 7 1 0 1.323908 -0.521551 1.616230 8 1 0 -2.999980 -0.343154 -0.328044 9 1 0 -1.622238 -1.414731 0.125554 10 1 0 -0.068503 -1.126484 0.642860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.062178 0.000000 3 C 2.263742 1.335327 0.000000 4 C 1.335327 3.029283 2.782673 0.000000 5 H 1.094577 2.669912 3.193386 2.112019 0.000000 6 H 2.941198 1.094576 2.112019 4.053317 3.283413 7 H 3.189008 2.126845 1.080296 3.686795 4.046171 8 H 2.126845 4.020167 3.860283 1.080296 2.478702 9 H 2.134778 3.245113 2.622754 1.080670 3.097798 10 H 2.191929 2.134778 1.080670 2.139970 3.272578 6 7 8 9 10 6 H 0.000000 7 H 2.478703 0.000000 8 H 5.009463 4.744263 0.000000 9 H 4.318835 3.420477 1.803386 0.000000 10 H 3.097798 1.803386 3.185878 1.662765 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 0.697873 -0.626925 0.218738 2 6 0 -1.291541 -0.555027 -0.319445 3 6 0 -1.135027 0.697620 0.115844 4 6 0 1.608942 0.292972 -0.108130 5 1 0 1.007794 -1.639274 0.496579 6 1 0 -2.187793 -1.125273 -0.055532 7 1 0 -1.863381 1.201742 0.734231 8 1 0 2.670694 0.093818 -0.115891 9 1 0 1.365130 1.307175 -0.390610 10 1 0 -0.273924 1.309969 -0.110822 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5797757 5.3808614 4.3921535 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 69.5070810852 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(RPM6) = 0.220674885491 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 1.0172 ********************************************************************** 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 -- -1.00881 -0.93186 -0.74419 -0.69495 -0.60056 Alpha occ. eigenvalues -- -0.53506 -0.51609 -0.46682 -0.40413 -0.39344 Alpha occ. eigenvalues -- -0.32618 Alpha virt. eigenvalues -- 0.00000 0.03734 0.06095 0.19287 0.20312 Alpha virt. eigenvalues -- 0.21280 0.22019 0.22353 0.22877 0.23498 Alpha virt. eigenvalues -- 0.24883 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996510 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.158458 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.341479 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.420122 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.866308 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848871 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 0.868248 0.000000 0.000000 0.000000 8 H 0.000000 0.827986 0.000000 0.000000 9 H 0.000000 0.000000 0.832112 0.000000 10 H 0.000000 0.000000 0.000000 0.839906 Mulliken charges: 1 1 C 0.003490 2 C -0.158458 3 C -0.341479 4 C -0.420122 5 H 0.133692 6 H 0.151129 7 H 0.131752 8 H 0.172014 9 H 0.167888 10 H 0.160094 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.137181 2 C -0.007328 3 C -0.049633 4 C -0.080220 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4938 Y= 0.0658 Z= 0.9841 Tot= 1.1030 N-N= 6.950708108523D+01 E-N=-1.124841021762D+02 KE=-1.284450633558D+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 0.029215366 0.012651366 -0.052927558 2 6 -0.082351173 -0.008225225 0.056203394 3 6 0.021314836 0.000039774 0.001790356 4 6 0.021293419 0.015989051 0.003310750 5 1 0.020212352 -0.003617622 0.008169303 6 1 -0.022974797 0.002792564 -0.022061457 7 1 0.008335709 -0.008938090 -0.003234590 8 1 -0.001343406 0.002057183 0.006260046 9 1 0.000052898 -0.002881197 -0.003624627 10 1 0.006244796 -0.009867804 0.006114383 ------------------------------------------------------------------- Cartesian Forces: Max 0.082351173 RMS 0.023742812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101243324 RMS 0.026228326 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 --- 0.00230 0.01923 0.02944 0.02944 0.02944 Eigenvalues --- 0.02944 0.03837 0.07799 0.09807 0.15529 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22111 Eigenvalues --- 0.22158 0.34289 0.34289 0.35914 0.35914 Eigenvalues --- 0.35959 0.35959 0.58265 0.58265 RFO step: Lambda=-9.46123002D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.524 Iteration 1 RMS(Cart)= 0.14240064 RMS(Int)= 0.00925665 Iteration 2 RMS(Cart)= 0.01214114 RMS(Int)= 0.00204012 Iteration 3 RMS(Cart)= 0.00004066 RMS(Int)= 0.00203980 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00203980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89695 -0.07114 0.00000 -0.21610 -0.21610 3.68085 R2 2.52340 -0.02439 0.00000 -0.01888 -0.01888 2.50452 R3 2.06845 -0.01215 0.00000 -0.01456 -0.01456 2.05389 R4 2.52340 0.01186 0.00000 0.00918 0.00918 2.53258 R5 2.06845 -0.01815 0.00000 -0.02176 -0.02176 2.04669 R6 2.04146 0.00326 0.00000 0.00376 0.00376 2.04522 R7 2.04217 0.00175 0.00000 0.00202 0.00202 2.04419 R8 2.04146 -0.00008 0.00000 -0.00009 -0.00009 2.04137 R9 2.04217 0.00206 0.00000 0.00238 0.00238 2.04455 A1 2.17767 0.00541 0.00000 0.01024 0.01006 2.18774 A2 1.95157 -0.01803 0.00000 -0.03505 -0.03530 1.91627 A3 2.10145 0.01486 0.00000 0.03451 0.03445 2.13590 A4 1.40459 0.10124 0.00000 0.18279 0.18197 1.58656 A5 2.35864 -0.03957 0.00000 -0.06606 -0.07230 2.28634 A6 2.10145 -0.03089 0.00000 -0.00984 -0.00714 2.09431 A7 2.14758 -0.00522 0.00000 -0.01075 -0.01130 2.13628 A8 2.16106 0.01424 0.00000 0.02932 0.02877 2.18983 A9 1.97455 -0.00902 0.00000 -0.01857 -0.01912 1.95543 A10 2.14758 -0.00291 0.00000 -0.00600 -0.00601 2.14157 A11 2.16106 0.00308 0.00000 0.00634 0.00632 2.16738 A12 1.97455 -0.00017 0.00000 -0.00034 -0.00036 1.97419 D1 -0.82104 0.02420 0.00000 0.07578 0.07284 -0.74820 D2 -2.98493 -0.02206 0.00000 -0.07898 -0.07662 -3.06155 D3 2.66408 0.01473 0.00000 0.03934 0.03698 2.70105 D4 0.50019 -0.03153 0.00000 -0.11542 -0.11248 0.38771 D5 -2.77061 -0.00769 0.00000 -0.03697 -0.03725 -2.80786 D6 0.37102 -0.00530 0.00000 -0.02689 -0.02717 0.34386 D7 -0.00001 -0.00359 0.00000 -0.01068 -0.01040 -0.01041 D8 -3.14156 -0.00120 0.00000 -0.00060 -0.00032 3.14130 D9 -2.39633 -0.01473 0.00000 -0.06382 -0.06770 -2.46403 D10 0.74529 0.00103 0.00000 0.00279 -0.00112 0.74417 D11 -0.00001 -0.00593 0.00000 -0.02350 -0.01959 -0.01960 D12 -3.14158 0.00983 0.00000 0.04312 0.04700 -3.09458 Item Value Threshold Converged? Maximum Force 0.101243 0.000450 NO RMS Force 0.026228 0.000300 NO Maximum Displacement 0.346148 0.001800 NO RMS Displacement 0.139659 0.001200 NO Predicted change in Energy=-4.238892D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.167796 0.683866 -0.042898 2 6 0 0.777944 0.597645 -0.068744 3 6 0 0.764566 -0.436812 0.783205 4 6 0 -1.982355 -0.360240 -0.096297 5 1 0 -1.494925 1.690496 -0.289827 6 1 0 1.525042 1.374890 0.034990 7 1 0 1.492158 -0.543546 1.577283 8 1 0 -3.021663 -0.275834 -0.378520 9 1 0 -1.688092 -1.373600 0.142609 10 1 0 0.087788 -1.279418 0.736853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.947821 0.000000 3 C 2.381678 1.340186 0.000000 4 C 1.325336 2.921909 2.885302 0.000000 5 H 1.086873 2.531627 3.283617 2.116733 0.000000 6 H 2.781179 1.083064 2.102478 3.915322 3.053738 7 H 3.347668 2.126458 1.082285 3.860921 4.171296 8 H 2.114353 3.911002 3.963717 1.080247 2.491033 9 H 2.130325 3.164145 2.702493 1.081927 3.100483 10 H 2.457435 2.156077 1.081741 2.413405 3.518444 6 7 8 9 10 6 H 0.000000 7 H 2.461736 0.000000 8 H 4.854731 4.926603 0.000000 9 H 4.229659 3.586261 1.804183 0.000000 10 H 3.098978 1.794460 3.452524 1.875032 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 0.740909 -0.613245 0.188264 2 6 0 -1.148670 -0.608847 -0.284469 3 6 0 -1.262800 0.670942 0.096598 4 6 0 1.600320 0.359761 -0.078544 5 1 0 1.061245 -1.626798 0.414953 6 1 0 -1.939299 -1.313688 -0.058346 7 1 0 -2.135129 1.045735 0.616130 8 1 0 2.670120 0.209881 -0.078383 9 1 0 1.314103 1.377610 -0.307955 10 1 0 -0.549601 1.455591 -0.117495 --------------------------------------------------------------------- Rotational constants (GHZ): 18.2266422 5.4180765 4.3357473 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 69.3747556055 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: "H:\Exercise 1 TS comp\Butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999425 -0.004295 0.007238 -0.032835 Ang= -3.89 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(RPM6) = 0.173948789822 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 1.0135 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 0.065346943 0.013835873 -0.049301046 2 6 -0.102182461 -0.015780082 0.063766998 3 6 0.021553466 0.001254130 -0.008008891 4 6 0.017210370 0.003213004 0.005677986 5 1 0.013057041 -0.002080745 0.007737695 6 1 -0.018879533 0.004275959 -0.021018907 7 1 0.007656995 -0.007035600 -0.005203611 8 1 -0.002089101 0.001587094 0.006321281 9 1 0.000641639 -0.001158878 -0.003905935 10 1 -0.002315359 0.001889246 0.003934430 ------------------------------------------------------------------- Cartesian Forces: Max 0.102182461 RMS 0.028161701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093828884 RMS 0.022756529 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.67D-02 DEPred=-4.24D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.53D-01 DXNew= 5.0454D-01 1.0597D+00 Trust test= 1.10D+00 RLast= 3.53D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.602 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.19134430 RMS(Int)= 0.05473214 Iteration 2 RMS(Cart)= 0.08230781 RMS(Int)= 0.01542027 Iteration 3 RMS(Cart)= 0.01732167 RMS(Int)= 0.01169064 Iteration 4 RMS(Cart)= 0.00006550 RMS(Int)= 0.01169059 Iteration 5 RMS(Cart)= 0.00000149 RMS(Int)= 0.01169059 Iteration 6 RMS(Cart)= 0.00000008 RMS(Int)= 0.01169059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.68085 -0.09383 -0.43221 0.00000 -0.43221 3.24864 R2 2.50452 -0.01288 -0.03776 0.00000 -0.03776 2.46676 R3 2.05389 -0.00762 -0.02912 0.00000 -0.02912 2.02477 R4 2.53258 -0.00316 0.01836 0.00000 0.01836 2.55095 R5 2.04669 -0.01197 -0.04351 0.00000 -0.04351 2.00318 R6 2.04522 0.00202 0.00752 0.00000 0.00752 2.05274 R7 2.04419 -0.00019 0.00405 0.00000 0.00405 2.04824 R8 2.04137 0.00048 -0.00018 0.00000 -0.00018 2.04119 R9 2.04455 0.00040 0.00475 0.00000 0.00475 2.04930 A1 2.18774 -0.00644 0.02013 0.00000 0.01905 2.20679 A2 1.91627 -0.00705 -0.07061 0.00000 -0.07195 1.84432 A3 2.13590 0.01543 0.06891 0.00000 0.06847 2.20437 A4 1.58656 0.06670 0.36394 0.00000 0.35182 1.93838 A5 2.28634 -0.03190 -0.14460 0.00000 -0.17332 2.11302 A6 2.09431 -0.01012 -0.01427 0.00000 -0.01268 2.08163 A7 2.13628 0.00047 -0.02260 0.00000 -0.02566 2.11062 A8 2.18983 0.00110 0.05755 0.00000 0.05450 2.24433 A9 1.95543 -0.00186 -0.03824 0.00000 -0.04133 1.91410 A10 2.14157 -0.00116 -0.01202 0.00000 -0.01209 2.12948 A11 2.16738 0.00113 0.01265 0.00000 0.01257 2.17995 A12 1.97419 0.00001 -0.00071 0.00000 -0.00079 1.97341 D1 -0.74820 0.02193 0.14567 0.00000 0.12518 -0.62302 D2 -3.06155 -0.01582 -0.15323 0.00000 -0.13628 3.08536 D3 2.70105 0.01239 0.07395 0.00000 0.05700 2.75805 D4 0.38771 -0.02537 -0.22495 0.00000 -0.20446 0.18325 D5 -2.80786 -0.00902 -0.07450 0.00000 -0.07606 -2.88392 D6 0.34386 -0.00662 -0.05433 0.00000 -0.05590 0.28796 D7 -0.01041 -0.00267 -0.02080 0.00000 -0.01923 -0.02965 D8 3.14130 -0.00026 -0.00064 0.00000 0.00093 -3.14095 D9 -2.46403 -0.01513 -0.13541 0.00000 -0.15799 -2.62203 D10 0.74417 -0.00932 -0.00223 0.00000 -0.02525 0.71892 D11 -0.01960 -0.00445 -0.03918 0.00000 -0.01616 -0.03575 D12 -3.09458 0.00137 0.09400 0.00000 0.11658 -2.97799 Item Value Threshold Converged? Maximum Force 0.093829 0.000450 NO RMS Force 0.022757 0.000300 NO Maximum Displacement 0.676392 0.001800 NO RMS Displacement 0.254112 0.001200 NO Predicted change in Energy=-7.739018D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.168190 0.689336 -0.092737 2 6 0 0.535916 0.533096 0.071385 3 6 0 0.853023 -0.511111 0.865939 4 6 0 -2.034272 -0.285655 -0.149662 5 1 0 -1.339148 1.707252 -0.380236 6 1 0 1.167111 1.384621 0.058058 7 1 0 1.760086 -0.502701 1.463544 8 1 0 -3.049770 -0.130653 -0.483521 9 1 0 -1.836571 -1.309412 0.148412 10 1 0 0.404482 -1.497325 0.897474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.719105 0.000000 3 C 2.538786 1.349904 0.000000 4 C 1.305353 2.706489 3.068998 0.000000 5 H 1.071464 2.257979 3.358527 2.123215 0.000000 6 H 2.441268 1.060038 2.084496 3.616881 2.564668 7 H 3.523884 2.123576 1.086263 4.128765 4.229500 8 H 2.089364 3.688581 4.146997 1.080150 2.512925 9 H 2.121292 3.004906 2.895867 1.084441 3.102767 10 H 2.869721 2.195975 1.083882 2.917561 3.865502 6 7 8 9 10 6 H 0.000000 7 H 2.426726 0.000000 8 H 4.513474 5.202326 0.000000 9 H 4.035850 3.913604 1.805731 0.000000 10 H 3.097069 1.774084 3.963180 2.370385 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 0.794605 -0.563201 0.128783 2 6 0 -0.890387 -0.617207 -0.207679 3 6 0 -1.479517 0.564121 0.074513 4 6 0 1.585772 0.461851 -0.036355 5 1 0 1.096468 -1.582917 0.259524 6 1 0 -1.443493 -1.513656 -0.088797 7 1 0 -2.518436 0.608999 0.388518 8 1 0 2.661281 0.362146 -0.028368 9 1 0 1.254976 1.486401 -0.166295 10 1 0 -1.113634 1.565638 -0.120155 --------------------------------------------------------------------- Rotational constants (GHZ): 19.5568433 5.3608462 4.2826685 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 69.5907656653 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: "H:\Exercise 1 TS comp\Butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998323 -0.014239 0.010281 -0.055161 Ang= -6.64 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(RPM6) = 0.989743408120E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 1.0076 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 0.111810632 0.015112328 -0.027731742 2 6 -0.098416065 -0.025393050 0.056420886 3 6 0.013027776 0.006359632 -0.022780703 4 6 -0.009152544 -0.020024544 0.006074743 5 1 -0.003125585 0.005626479 0.003417048 6 1 -0.005588402 0.010706554 -0.014274837 7 1 0.003582121 -0.002312673 -0.005226525 8 1 -0.003943321 0.000024848 0.004554734 9 1 0.001087714 0.000462459 -0.003912384 10 1 -0.009282327 0.009437967 0.003458779 ------------------------------------------------------------------- Cartesian Forces: Max 0.111810632 RMS 0.031065580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094044134 RMS 0.019213608 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 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.588 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.97711. Iteration 1 RMS(Cart)= 0.16894842 RMS(Int)= 0.05138012 Iteration 2 RMS(Cart)= 0.07164425 RMS(Int)= 0.01475609 Iteration 3 RMS(Cart)= 0.01452386 RMS(Int)= 0.01212219 Iteration 4 RMS(Cart)= 0.00002148 RMS(Int)= 0.01212219 Iteration 5 RMS(Cart)= 0.00000028 RMS(Int)= 0.01212219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.24864 -0.09404 -0.42231 0.00000 -0.42231 2.82632 R2 2.46676 0.02227 -0.03690 0.00000 -0.03690 2.42986 R3 2.02477 0.00493 -0.02845 0.00000 -0.02845 1.99632 R4 2.55095 -0.02316 0.01794 0.00000 0.01794 2.56889 R5 2.00318 0.00545 -0.04252 0.00000 -0.04252 1.96067 R6 2.05274 0.00010 0.00734 0.00000 0.00734 2.06008 R7 2.04824 -0.00465 0.00395 0.00000 0.00395 2.05220 R8 2.04119 0.00230 -0.00018 0.00000 -0.00018 2.04101 R9 2.04930 -0.00131 0.00464 0.00000 0.00464 2.05394 A1 2.20679 -0.01056 0.01862 0.00000 0.01726 2.22405 A2 1.84432 0.00792 -0.07031 0.00000 -0.07186 1.77246 A3 2.20437 0.00402 0.06690 0.00000 0.06623 2.27060 A4 1.93838 0.02407 0.34376 0.00000 0.32270 2.26107 A5 2.11302 -0.01860 -0.16935 0.00000 -0.19697 1.91605 A6 2.08163 0.00503 -0.01239 0.00000 -0.02619 2.05544 A7 2.11062 0.00326 -0.02507 0.00000 -0.02851 2.08211 A8 2.24433 -0.00748 0.05325 0.00000 0.04985 2.29418 A9 1.91410 0.00451 -0.04039 0.00000 -0.04395 1.87015 A10 2.12948 0.00200 -0.01182 0.00000 -0.01191 2.11756 A11 2.17995 -0.00120 0.01228 0.00000 0.01219 2.19214 A12 1.97341 -0.00084 -0.00077 0.00000 -0.00087 1.97254 D1 -0.62302 0.01321 0.12232 0.00000 0.10031 -0.52271 D2 3.08536 -0.00766 -0.13316 0.00000 -0.11574 2.96962 D3 2.75805 0.00623 0.05569 0.00000 0.03828 2.79633 D4 0.18325 -0.01464 -0.19978 0.00000 -0.17778 0.00547 D5 -2.88392 -0.00877 -0.07432 0.00000 -0.07619 -2.96011 D6 0.28796 -0.00737 -0.05462 0.00000 -0.05649 0.23146 D7 -0.02965 -0.00054 -0.01879 0.00000 -0.01692 -0.04657 D8 -3.14095 0.00086 0.00091 0.00000 0.00277 -3.13818 D9 -2.62203 -0.01205 -0.15438 0.00000 -0.17532 -2.79735 D10 0.71892 -0.01469 -0.02467 0.00000 -0.04641 0.67251 D11 -0.03575 -0.00041 -0.01579 0.00000 0.00595 -0.02981 D12 -2.97799 -0.00305 0.11392 0.00000 0.13486 -2.84313 Item Value Threshold Converged? Maximum Force 0.094044 0.000450 NO RMS Force 0.019214 0.000300 NO Maximum Displacement 0.618113 0.001800 NO RMS Displacement 0.223815 0.001200 NO Predicted change in Energy=-4.382408D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.137134 0.659001 -0.098930 2 6 0 0.311236 0.435497 0.199677 3 6 0 0.902451 -0.543067 0.935098 4 6 0 -2.060878 -0.229955 -0.197977 5 1 0 -1.141079 1.678216 -0.376755 6 1 0 0.840019 1.315987 0.052659 7 1 0 1.910847 -0.386632 1.318624 8 1 0 -3.040612 0.018295 -0.578777 9 1 0 -1.977572 -1.266819 0.117170 10 1 0 0.685389 -1.603076 1.027868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495626 0.000000 3 C 2.583426 1.359400 0.000000 4 C 1.285829 2.495571 3.187980 0.000000 5 H 1.056409 1.996457 3.291059 2.125819 0.000000 6 H 2.088958 1.037539 2.058805 3.296659 2.059212 7 H 3.520369 2.118182 1.090149 4.254318 4.056125 8 H 2.064942 3.466257 4.260833 1.080054 2.530688 9 H 2.112302 2.853653 3.080156 1.086897 3.101115 10 H 3.115808 2.231966 1.085975 3.306076 4.009467 6 7 8 9 10 6 H 0.000000 7 H 2.376604 0.000000 8 H 4.140292 5.317993 0.000000 9 H 3.822810 4.163896 1.807184 0.000000 10 H 3.081537 1.751007 4.369581 2.834396 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 0.783422 -0.515814 0.083169 2 6 0 -0.697083 -0.529183 -0.128545 3 6 0 -1.608374 0.460469 0.066657 4 6 0 1.578336 0.489746 -0.018405 5 1 0 0.997234 -1.548326 0.148004 6 1 0 -1.041329 -1.507881 -0.140062 7 1 0 -2.661806 0.201771 0.175201 8 1 0 2.650661 0.361239 -0.007308 9 1 0 1.275786 1.532011 -0.077503 10 1 0 -1.558354 1.529874 -0.115588 --------------------------------------------------------------------- Rotational constants (GHZ): 22.9664006 5.3219022 4.3524829 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 70.4234298134 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: "H:\Exercise 1 TS comp\Butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999439 -0.012868 0.005540 -0.030432 Ang= -3.84 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(RPM6) = 0.711001829078E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 1.0054 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 0.081670197 0.016555080 -0.008427198 2 6 -0.013920135 -0.040566678 0.052116981 3 6 0.003933581 0.007234294 -0.031982222 4 6 -0.050388963 -0.041783350 0.000420561 5 1 -0.021472506 0.022697542 -0.006577601 6 1 0.020058707 0.025143271 -0.007066512 7 1 -0.000879208 0.000956395 -0.001545923 8 1 -0.006183629 -0.001769921 0.001663409 9 1 0.001919889 0.000950528 -0.003321986 10 1 -0.014737931 0.010582839 0.004720493 ------------------------------------------------------------------- Cartesian Forces: Max 0.081670197 RMS 0.025472709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068811400 RMS 0.017159343 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.01874 0.01982 0.02937 0.02951 Eigenvalues --- 0.02959 0.03171 0.10793 0.14314 0.15991 Eigenvalues --- 0.15999 0.16000 0.16294 0.16673 0.20572 Eigenvalues --- 0.22366 0.34289 0.35684 0.35911 0.35926 Eigenvalues --- 0.35953 0.36081 0.58266 0.61440 RFO step: Lambda=-3.10746655D-02 EMin= 2.33664473D-03 Quartic linear search produced a step of -0.11663. Iteration 1 RMS(Cart)= 0.16029948 RMS(Int)= 0.01534229 Iteration 2 RMS(Cart)= 0.01468962 RMS(Int)= 0.00203217 Iteration 3 RMS(Cart)= 0.00024903 RMS(Int)= 0.00202019 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00202019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82632 -0.00263 0.04926 -0.12076 -0.07150 2.75482 R2 2.42986 0.06881 0.00430 0.10465 0.10896 2.53882 R3 1.99632 0.02371 0.00332 0.05880 0.06212 2.05845 R4 2.56889 -0.03418 -0.00209 -0.05439 -0.05649 2.51241 R5 1.96067 0.03256 0.00496 0.08073 0.08569 2.04635 R6 2.06008 -0.00122 -0.00086 -0.00353 -0.00438 2.05570 R7 2.05220 -0.00698 -0.00046 -0.01719 -0.01765 2.03455 R8 2.04101 0.00462 0.00002 0.01078 0.01080 2.05180 R9 2.05394 -0.00172 -0.00054 -0.00474 -0.00528 2.04866 A1 2.22405 -0.01006 -0.00201 -0.03602 -0.03975 2.18430 A2 1.77246 0.02631 0.00838 0.12777 0.13460 1.90706 A3 2.27060 -0.01542 -0.00773 -0.07141 -0.08120 2.18940 A4 2.26107 -0.01360 -0.03764 -0.05053 -0.09025 2.17082 A5 1.91605 0.01144 0.02297 0.08236 0.10355 2.01961 A6 2.05544 0.00390 0.00305 0.02336 0.02394 2.07938 A7 2.08211 0.00469 0.00333 0.03026 0.03214 2.11425 A8 2.29418 -0.01107 -0.00581 -0.05268 -0.05993 2.23425 A9 1.87015 0.00805 0.00513 0.04745 0.05111 1.92126 A10 2.11756 0.00566 0.00139 0.02734 0.02874 2.14630 A11 2.19214 -0.00380 -0.00142 -0.01865 -0.02007 2.17207 A12 1.97254 -0.00184 0.00010 -0.00871 -0.00860 1.96394 D1 -0.52271 0.00530 -0.01170 0.12800 0.12162 -0.40109 D2 2.96962 -0.00235 0.01350 -0.06688 -0.05197 2.91764 D3 2.79633 0.00168 -0.00446 0.02155 0.01568 2.81201 D4 0.00547 -0.00597 0.02073 -0.17333 -0.15791 -0.15244 D5 -2.96011 -0.00710 0.00889 -0.12920 -0.11747 -3.07758 D6 0.23146 -0.00737 0.00659 -0.12843 -0.11900 0.11247 D7 -0.04657 0.00184 0.00197 0.02858 0.02770 -0.01887 D8 -3.13818 0.00157 -0.00032 0.02934 0.02617 -3.11201 D9 -2.79735 -0.00591 0.02045 -0.14824 -0.12595 -2.92330 D10 0.67251 -0.01501 0.00541 -0.26784 -0.26079 0.41172 D11 -0.02981 0.00310 -0.00069 0.06764 0.06531 0.03550 D12 -2.84313 -0.00599 -0.01573 -0.05196 -0.06953 -2.91266 Item Value Threshold Converged? Maximum Force 0.068811 0.000450 NO RMS Force 0.017159 0.000300 NO Maximum Displacement 0.555500 0.001800 NO RMS Displacement 0.165352 0.001200 NO Predicted change in Energy=-1.991527D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.065545 0.699057 -0.113028 2 6 0 0.342709 0.512978 0.214601 3 6 0 0.824003 -0.519836 0.899615 4 6 0 -1.981018 -0.282153 -0.176974 5 1 0 -1.240352 1.743645 -0.367619 6 1 0 0.987425 1.359823 0.015023 7 1 0 1.839884 -0.512547 1.288595 8 1 0 -3.009379 -0.111997 -0.480968 9 1 0 -1.796493 -1.312421 0.105483 10 1 0 0.391431 -1.499101 1.013927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457788 0.000000 3 C 2.466077 1.329508 0.000000 4 C 1.343486 2.487021 3.013914 0.000000 5 H 1.089283 2.087966 3.315236 2.165361 0.000000 6 H 2.160485 1.082884 2.083826 3.397735 2.292755 7 H 3.445874 2.108719 1.087829 4.098812 4.161886 8 H 2.138149 3.480073 4.094772 1.085768 2.566264 9 H 2.151296 2.814280 2.850585 1.084105 3.142078 10 H 2.867874 2.165584 1.076636 2.920226 3.884171 6 7 8 9 10 6 H 0.000000 7 H 2.419595 0.000000 8 H 4.287972 5.177562 0.000000 9 H 3.859957 3.906761 1.804449 0.000000 10 H 3.086497 1.773907 3.965385 2.376369 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 0.721118 -0.577538 0.067343 2 6 0 -0.726993 -0.563737 -0.099775 3 6 0 -1.491090 0.512248 0.061481 4 6 0 1.521367 0.497119 -0.030979 5 1 0 1.056554 -1.603850 0.211239 6 1 0 -1.197235 -1.533632 -0.203763 7 1 0 -2.573983 0.429062 0.123100 8 1 0 2.602954 0.437246 0.043041 9 1 0 1.168839 1.515606 -0.147992 10 1 0 -1.203543 1.547022 -0.014041 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7599126 5.8557821 4.5969497 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 70.7260520246 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: "H:\Exercise 1 TS comp\Butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 0.002724 -0.001543 0.014271 Ang= 1.67 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(RPM6) = 0.524840241673E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 1.0040 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 -0.005474030 -0.011599344 -0.014643089 2 6 -0.002678286 -0.000611967 0.017089730 3 6 0.019343456 -0.013228055 -0.005209146 4 6 0.002013146 0.011937326 0.003267175 5 1 -0.011351124 0.000563331 -0.001549777 6 1 0.002295235 0.006491714 -0.002145890 7 1 -0.000210313 -0.000585840 -0.001063079 8 1 0.002766082 0.000481953 0.001448572 9 1 0.001907529 0.002577833 -0.002689131 10 1 -0.008611694 0.003973049 0.005494635 ------------------------------------------------------------------- Cartesian Forces: Max 0.019343456 RMS 0.007626235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015606018 RMS 0.005898164 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.86D-02 DEPred=-1.99D-02 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 5.01D-01 DXNew= 8.4853D-01 1.5036D+00 Trust test= 9.35D-01 RLast= 5.01D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.01619 0.01831 0.02733 0.02940 Eigenvalues --- 0.02956 0.03030 0.11777 0.13995 0.15611 Eigenvalues --- 0.15999 0.16000 0.16096 0.16576 0.20794 Eigenvalues --- 0.23116 0.33928 0.34342 0.35900 0.35928 Eigenvalues --- 0.35953 0.36145 0.58574 0.73384 RFO step: Lambda=-1.00409624D-02 EMin= 2.33682616D-03 Quartic linear search produced a step of 0.19188. Iteration 1 RMS(Cart)= 0.07620501 RMS(Int)= 0.02151598 Iteration 2 RMS(Cart)= 0.01900495 RMS(Int)= 0.00297248 Iteration 3 RMS(Cart)= 0.00070544 RMS(Int)= 0.00289939 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00289939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75482 0.01348 -0.01372 0.10091 0.08719 2.84201 R2 2.53882 -0.01561 0.02091 -0.03729 -0.01638 2.52244 R3 2.05845 0.00272 0.01192 0.00349 0.01541 2.07386 R4 2.51241 0.01105 -0.01084 0.02365 0.01281 2.52522 R5 2.04635 0.00684 0.01644 0.01445 0.03089 2.07724 R6 2.05570 -0.00058 -0.00084 -0.00135 -0.00219 2.05351 R7 2.03455 0.00043 -0.00339 0.00216 -0.00122 2.03332 R8 2.05180 -0.00295 0.00207 -0.00969 -0.00762 2.04418 R9 2.04866 -0.00283 -0.00101 -0.00841 -0.00942 2.03924 A1 2.18430 -0.00075 -0.00763 -0.00114 -0.01056 2.17374 A2 1.90706 0.01189 0.02583 0.06672 0.09069 1.99775 A3 2.18940 -0.01099 -0.01558 -0.06069 -0.07797 2.11143 A4 2.17082 0.00285 -0.01732 0.03681 0.01234 2.18316 A5 2.01961 -0.00299 0.01987 -0.02799 -0.01526 2.00435 A6 2.07938 0.00080 0.00459 0.01837 0.01578 2.09516 A7 2.11425 0.00362 0.00617 0.02717 0.02940 2.14365 A8 2.23425 -0.00610 -0.01150 -0.03022 -0.04565 2.18859 A9 1.92126 0.00334 0.00981 0.02370 0.02957 1.95084 A10 2.14630 0.00008 0.00551 -0.00179 0.00355 2.14985 A11 2.17207 -0.00182 -0.00385 -0.00983 -0.01385 2.15822 A12 1.96394 0.00179 -0.00165 0.01295 0.01113 1.97507 D1 -0.40109 0.00277 0.02334 0.09923 0.12479 -0.27630 D2 2.91764 -0.00161 -0.00997 -0.08060 -0.08698 2.83066 D3 2.81201 0.00108 0.00301 0.02931 0.02873 2.84074 D4 -0.15244 -0.00330 -0.03030 -0.15052 -0.18304 -0.33549 D5 -3.07758 -0.00217 -0.02254 -0.06287 -0.08265 3.12295 D6 0.11247 -0.00359 -0.02283 -0.09982 -0.11989 -0.00743 D7 -0.01887 0.00079 0.00532 0.02374 0.02629 0.00742 D8 -3.11201 -0.00063 0.00502 -0.01321 -0.01094 -3.12295 D9 -2.92330 -0.00326 -0.02417 -0.13393 -0.15862 -3.08192 D10 0.41172 -0.00982 -0.05004 -0.28436 -0.33497 0.07675 D11 0.03550 0.00091 0.01253 0.04738 0.06048 0.09598 D12 -2.91266 -0.00564 -0.01334 -0.10305 -0.11587 -3.02853 Item Value Threshold Converged? Maximum Force 0.015606 0.000450 NO RMS Force 0.005898 0.000300 NO Maximum Displacement 0.227323 0.001800 NO RMS Displacement 0.088501 0.001200 NO Predicted change in Energy=-6.532355D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.075870 0.711047 -0.131133 2 6 0 0.361605 0.535197 0.274504 3 6 0 0.857398 -0.535975 0.900957 4 6 0 -1.970785 -0.277299 -0.194631 5 1 0 -1.360646 1.746315 -0.358061 6 1 0 1.027122 1.361224 -0.013720 7 1 0 1.892382 -0.601939 1.225469 8 1 0 -3.004496 -0.122872 -0.473461 9 1 0 -1.742376 -1.306609 0.035260 10 1 0 0.308332 -1.431641 1.133469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503928 0.000000 3 C 2.521467 1.336287 0.000000 4 C 1.334816 2.514017 3.043985 0.000000 5 H 1.097440 2.198430 3.422527 2.119904 0.000000 6 H 2.204334 1.099230 2.113008 3.421247 2.443011 7 H 3.517787 2.130890 1.086670 4.128697 4.313242 8 H 2.128898 3.510433 4.119939 1.081736 2.491871 9 H 2.131398 2.806461 2.846424 1.079120 3.101736 10 H 2.847165 2.146884 1.075989 2.879363 3.887101 6 7 8 9 10 6 H 0.000000 7 H 2.477554 0.000000 8 H 4.320630 5.205313 0.000000 9 H 3.845758 3.889039 1.803602 0.000000 10 H 3.103674 1.790554 3.907676 2.329614 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 0.754623 -0.578399 0.052031 2 6 0 -0.745490 -0.577557 -0.055008 3 6 0 -1.522084 0.505277 0.045168 4 6 0 1.520692 0.510785 -0.040443 5 1 0 1.196153 -1.565065 0.241546 6 1 0 -1.194149 -1.559232 -0.263154 7 1 0 -2.607266 0.456594 0.015807 8 1 0 2.597799 0.486914 0.056630 9 1 0 1.131575 1.503106 -0.208925 10 1 0 -1.170553 1.517050 0.147604 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6502115 5.7061612 4.4954244 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 70.4054195193 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: "H:\Exercise 1 TS comp\Butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.001184 -0.000904 -0.005699 Ang= 0.68 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(RPM6) = 0.482254279783E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-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 0.019417485 -0.002229055 0.007299608 2 6 -0.016757471 -0.000871570 -0.007894228 3 6 0.002265668 0.003616134 -0.002081102 4 6 0.001820512 0.002536815 0.000674613 5 1 0.002466732 -0.002961100 0.000151814 6 1 -0.004902436 -0.000462387 0.002876960 7 1 -0.001944022 0.000554830 -0.002204062 8 1 0.000888484 0.000020735 -0.000267599 9 1 0.000234344 -0.000897733 -0.000473056 10 1 -0.003489294 0.000693330 0.001917051 ------------------------------------------------------------------- Cartesian Forces: Max 0.019417485 RMS 0.005436147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026135286 RMS 0.004994498 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.26D-03 DEPred=-6.53D-03 R= 6.52D-01 TightC=F SS= 1.41D+00 RLast= 5.12D-01 DXNew= 1.4270D+00 1.5371D+00 Trust test= 6.52D-01 RLast= 5.12D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.01630 0.01994 0.02381 0.02941 Eigenvalues --- 0.02966 0.02995 0.11251 0.13029 0.15902 Eigenvalues --- 0.16000 0.16009 0.16144 0.17223 0.21932 Eigenvalues --- 0.28818 0.34295 0.35711 0.35900 0.35928 Eigenvalues --- 0.36094 0.37892 0.59807 0.72439 RFO step: Lambda=-3.18859690D-03 EMin= 2.34165245D-03 Quartic linear search produced a step of -0.16302. Iteration 1 RMS(Cart)= 0.05701572 RMS(Int)= 0.00280409 Iteration 2 RMS(Cart)= 0.00271615 RMS(Int)= 0.00037478 Iteration 3 RMS(Cart)= 0.00000735 RMS(Int)= 0.00037470 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84201 -0.02614 -0.01421 -0.08409 -0.09830 2.74371 R2 2.52244 -0.00320 0.00267 -0.00980 -0.00712 2.51531 R3 2.07386 -0.00346 -0.00251 0.00216 -0.00036 2.07351 R4 2.52522 -0.00618 -0.00209 -0.00089 -0.00298 2.52223 R5 2.07724 -0.00407 -0.00504 0.00987 0.00484 2.08208 R6 2.05351 -0.00254 0.00036 -0.00684 -0.00648 2.04702 R7 2.03332 0.00162 0.00020 0.00332 0.00352 2.03684 R8 2.04418 -0.00078 0.00124 -0.00543 -0.00419 2.04000 R9 2.03924 0.00081 0.00154 -0.00269 -0.00115 2.03809 A1 2.17374 -0.00018 0.00172 -0.00263 -0.00073 2.17301 A2 1.99775 -0.00141 -0.01478 0.04293 0.02832 2.02608 A3 2.11143 0.00161 0.01271 -0.04023 -0.02734 2.08409 A4 2.18316 -0.00167 -0.00201 -0.00469 -0.00625 2.17691 A5 2.00435 -0.00169 0.00249 -0.00032 0.00263 2.00698 A6 2.09516 0.00340 -0.00257 0.00589 0.00377 2.09893 A7 2.14365 0.00024 -0.00479 0.01311 0.00761 2.15126 A8 2.18859 -0.00247 0.00744 -0.03474 -0.02800 2.16059 A9 1.95084 0.00224 -0.00482 0.02327 0.01774 1.96858 A10 2.14985 -0.00035 -0.00058 0.00076 -0.00002 2.14983 A11 2.15822 0.00028 0.00226 -0.00609 -0.00403 2.15419 A12 1.97507 0.00008 -0.00181 0.00574 0.00373 1.97880 D1 -0.27630 -0.00124 -0.02034 -0.04326 -0.06397 -0.34026 D2 2.83066 0.00007 0.01418 -0.01372 -0.00021 2.83045 D3 2.84074 -0.00038 -0.00468 -0.04082 -0.04483 2.79592 D4 -0.33549 0.00094 0.02984 -0.01127 0.01893 -0.31656 D5 3.12295 0.00083 0.01347 0.00775 0.02072 -3.13952 D6 -0.00743 -0.00012 0.01954 -0.04059 -0.02155 -0.02897 D7 0.00742 -0.00004 -0.00429 0.00402 0.00023 0.00766 D8 -3.12295 -0.00099 0.00178 -0.04432 -0.04203 3.11820 D9 -3.08192 -0.00044 0.02586 -0.01784 0.00814 -3.07378 D10 0.07675 -0.00174 0.05461 -0.14919 -0.09441 -0.01766 D11 0.09598 -0.00172 -0.00986 -0.04869 -0.05872 0.03726 D12 -3.02853 -0.00302 0.01889 -0.18004 -0.16128 3.09337 Item Value Threshold Converged? Maximum Force 0.026135 0.000450 NO RMS Force 0.004994 0.000300 NO Maximum Displacement 0.146607 0.001800 NO RMS Displacement 0.057198 0.001200 NO Predicted change in Energy=-1.900633D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.048455 0.705280 -0.110233 2 6 0 0.348225 0.525430 0.243295 3 6 0 0.840329 -0.539293 0.880198 4 6 0 -1.939169 -0.280639 -0.189446 5 1 0 -1.365190 1.735406 -0.316340 6 1 0 1.009009 1.364000 -0.028923 7 1 0 1.876082 -0.622114 1.186404 8 1 0 -2.973145 -0.122582 -0.456421 9 1 0 -1.694387 -1.317397 -0.020929 10 1 0 0.239367 -1.370643 1.211050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451910 0.000000 3 C 2.469295 1.334708 0.000000 4 C 1.331046 2.463571 2.989423 0.000000 5 H 1.097252 2.170950 3.386779 2.099998 0.000000 6 H 2.161869 1.101789 2.116005 3.379698 2.420201 7 H 3.463547 2.130882 1.083239 4.070100 4.280419 8 H 2.123590 3.455578 4.062362 1.079520 2.461150 9 H 2.125188 2.763709 2.800404 1.078509 3.084679 10 H 2.777361 2.131547 1.077851 2.809896 3.815110 6 7 8 9 10 6 H 0.000000 7 H 2.484650 0.000000 8 H 4.272029 5.144260 0.000000 9 H 3.807664 3.832665 1.803457 0.000000 10 H 3.099703 1.799928 3.828622 2.293472 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 0.724896 -0.574368 0.065103 2 6 0 -0.720461 -0.575145 -0.072680 3 6 0 -1.495815 0.505144 0.042417 4 6 0 1.492303 0.507508 -0.045863 5 1 0 1.189586 -1.544833 0.280100 6 1 0 -1.169794 -1.563792 -0.258734 7 1 0 -2.577393 0.467840 -0.004523 8 1 0 2.566454 0.483110 0.058873 9 1 0 1.106966 1.488152 -0.276155 10 1 0 -1.121363 1.490690 0.266575 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7761454 5.9311297 4.6529526 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 70.8642583569 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: "H:\Exercise 1 TS comp\Butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000337 -0.000013 0.000246 Ang= 0.05 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(RPM6) = 0.472939445283E-01 A.U. after 12 cycles NFock= 11 Conv=0.88D-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 -0.008726967 0.006533899 -0.002600427 2 6 0.012975240 0.003430739 0.001772066 3 6 0.002593728 0.001971667 0.005956214 4 6 -0.004900431 -0.004958655 -0.002828304 5 1 0.002494150 0.000194709 0.000533721 6 1 -0.001833734 -0.002570060 -0.000089985 7 1 -0.000707158 -0.000613134 -0.002729369 8 1 -0.000725308 -0.000162226 0.000351709 9 1 -0.000576125 -0.001755008 0.000713837 10 1 -0.000593395 -0.002071931 -0.001079462 ------------------------------------------------------------------- Cartesian Forces: Max 0.012975240 RMS 0.003859305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012875869 RMS 0.003146757 Search for a local minimum. Step number 7 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 6 7 DE= -9.31D-04 DEPred=-1.90D-03 R= 4.90D-01 Trust test= 4.90D-01 RLast= 2.45D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.01626 0.02117 0.02468 0.02941 Eigenvalues --- 0.02987 0.03297 0.11899 0.13589 0.15957 Eigenvalues --- 0.15997 0.16045 0.16182 0.17349 0.21537 Eigenvalues --- 0.32867 0.34250 0.35373 0.35856 0.35927 Eigenvalues --- 0.36094 0.38224 0.63680 0.73134 RFO step: Lambda=-6.26023636D-04 EMin= 2.32315393D-03 Quartic linear search produced a step of -0.32495. Iteration 1 RMS(Cart)= 0.05577881 RMS(Int)= 0.00156090 Iteration 2 RMS(Cart)= 0.00159840 RMS(Int)= 0.00017234 Iteration 3 RMS(Cart)= 0.00000228 RMS(Int)= 0.00017233 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74371 0.01288 0.03194 -0.00454 0.02740 2.77112 R2 2.51531 0.00935 0.00232 0.00872 0.01104 2.52635 R3 2.07351 -0.00064 0.00012 -0.00493 -0.00482 2.06869 R4 2.52223 0.00207 0.00097 -0.00143 -0.00046 2.52177 R5 2.08208 -0.00303 -0.00157 -0.01002 -0.01159 2.07048 R6 2.04702 -0.00140 0.00211 -0.00547 -0.00336 2.04367 R7 2.03684 0.00160 -0.00114 0.00492 0.00378 2.04062 R8 2.04000 0.00058 0.00136 0.00019 0.00155 2.04155 R9 2.03809 0.00167 0.00037 0.00408 0.00445 2.04254 A1 2.17301 0.00295 0.00024 0.00942 0.00958 2.18258 A2 2.02608 -0.00404 -0.00920 -0.01715 -0.02643 1.99964 A3 2.08409 0.00109 0.00888 0.00788 0.01668 2.10077 A4 2.17691 0.00218 0.00203 0.00796 0.01013 2.18704 A5 2.00698 -0.00130 -0.00086 -0.01253 -0.01324 1.99374 A6 2.09893 -0.00086 -0.00122 0.00450 0.00342 2.10235 A7 2.15126 -0.00045 -0.00247 -0.00072 -0.00363 2.14764 A8 2.16059 0.00038 0.00910 -0.00361 0.00505 2.16564 A9 1.96858 0.00030 -0.00577 0.00752 0.00132 1.96990 A10 2.14983 -0.00015 0.00001 -0.00135 -0.00132 2.14852 A11 2.15419 0.00097 0.00131 0.00458 0.00592 2.16011 A12 1.97880 -0.00080 -0.00121 -0.00312 -0.00430 1.97449 D1 -0.34026 -0.00008 0.02079 -0.12175 -0.10080 -0.44107 D2 2.83045 -0.00088 0.00007 -0.11902 -0.11870 2.71174 D3 2.79592 0.00030 0.01457 -0.08862 -0.07430 2.72161 D4 -0.31656 -0.00051 -0.00615 -0.08589 -0.09220 -0.40876 D5 -3.13952 -0.00024 -0.00673 0.01372 0.00718 -3.13234 D6 -0.02897 0.00072 0.00700 0.01781 0.02501 -0.00397 D7 0.00766 -0.00061 -0.00008 -0.02036 -0.02063 -0.01297 D8 3.11820 0.00035 0.01366 -0.01627 -0.00280 3.11540 D9 -3.07378 -0.00255 -0.00265 -0.06040 -0.06309 -3.13687 D10 -0.01766 0.00110 0.03068 -0.01052 0.02012 0.00246 D11 0.03726 -0.00171 0.01908 -0.06352 -0.04440 -0.00714 D12 3.09337 0.00194 0.05241 -0.01364 0.03881 3.13218 Item Value Threshold Converged? Maximum Force 0.012876 0.000450 NO RMS Force 0.003147 0.000300 NO Maximum Displacement 0.148738 0.001800 NO RMS Displacement 0.055820 0.001200 NO Predicted change in Energy=-6.257499D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.062974 0.702098 -0.088004 2 6 0 0.351532 0.516996 0.251513 3 6 0 0.854196 -0.521178 0.922568 4 6 0 -1.956141 -0.283767 -0.220633 5 1 0 -1.358640 1.742826 -0.254856 6 1 0 1.005110 1.328802 -0.086513 7 1 0 1.905387 -0.618692 1.157189 8 1 0 -2.990606 -0.111703 -0.480267 9 1 0 -1.719080 -1.330454 -0.092101 10 1 0 0.263882 -1.347481 1.289759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466412 0.000000 3 C 2.488615 1.334462 0.000000 4 C 1.336887 2.487870 3.043233 0.000000 5 H 1.094702 2.164200 3.377675 2.113115 0.000000 6 H 2.160956 1.095653 2.112687 3.374518 2.405633 7 H 3.479391 2.127087 1.081462 4.113632 4.269018 8 H 2.128828 3.478599 4.113164 1.080340 2.480605 9 H 2.135828 2.796172 2.882053 1.080866 3.098621 10 H 2.803490 2.135863 1.079850 2.888127 3.816859 6 7 8 9 10 6 H 0.000000 7 H 2.479925 0.000000 8 H 4.265659 5.187393 0.000000 9 H 3.806952 3.899243 1.803553 0.000000 10 H 3.099361 1.800902 3.905360 2.417017 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 0.728616 -0.566758 0.086638 2 6 0 -0.727740 -0.565257 -0.084793 3 6 0 -1.520537 0.498093 0.062009 4 6 0 1.520209 0.500414 -0.060976 5 1 0 1.156671 -1.543108 0.335398 6 1 0 -1.151060 -1.542047 -0.343899 7 1 0 -2.593182 0.456697 -0.069437 8 1 0 2.592464 0.461597 0.065103 9 1 0 1.159488 1.483514 -0.328685 10 1 0 -1.167665 1.484392 0.324253 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0213429 5.7501524 4.5741124 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 70.6397877293 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: "H:\Exercise 1 TS comp\Butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000501 0.001038 0.000843 Ang= -0.16 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(RPM6) = 0.466760533965E-01 A.U. after 13 cycles NFock= 12 Conv=0.21D-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 -0.003609288 -0.002044702 -0.001041729 2 6 0.001696764 0.000527017 -0.000011739 3 6 0.000606820 -0.000438134 0.000105578 4 6 0.002096382 0.001415112 -0.000092334 5 1 0.000279560 0.000109575 0.000719642 6 1 -0.000219921 -0.000222930 -0.000079677 7 1 -0.000391936 0.000257676 -0.000078378 8 1 0.000132410 0.000100174 0.000087065 9 1 0.000117271 0.000232062 0.000333588 10 1 -0.000708061 0.000064150 0.000057984 ------------------------------------------------------------------- Cartesian Forces: Max 0.003609288 RMS 0.001001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002888515 RMS 0.000675554 Search for a local minimum. Step number 8 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 6 7 8 DE= -6.18D-04 DEPred=-6.26D-04 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 2.4000D+00 6.6934D-01 Trust test= 9.87D-01 RLast= 2.23D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00188 0.01705 0.02077 0.02429 0.02912 Eigenvalues --- 0.02998 0.03491 0.13058 0.13128 0.15505 Eigenvalues --- 0.16012 0.16080 0.16129 0.17291 0.22269 Eigenvalues --- 0.32638 0.34233 0.35312 0.35828 0.35939 Eigenvalues --- 0.36094 0.38386 0.64363 0.78481 RFO step: Lambda=-1.45696934D-04 EMin= 1.87745973D-03 Quartic linear search produced a step of 0.02510. Iteration 1 RMS(Cart)= 0.05337738 RMS(Int)= 0.00130025 Iteration 2 RMS(Cart)= 0.00183762 RMS(Int)= 0.00001128 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00001127 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77112 0.00092 0.00069 0.00473 0.00542 2.77653 R2 2.52635 -0.00289 0.00028 -0.00380 -0.00352 2.52283 R3 2.06869 -0.00008 -0.00012 -0.00125 -0.00137 2.06732 R4 2.52177 -0.00005 -0.00001 -0.00065 -0.00066 2.52111 R5 2.07048 -0.00027 -0.00029 -0.00272 -0.00301 2.06747 R6 2.04367 -0.00042 -0.00008 -0.00225 -0.00234 2.04133 R7 2.04062 0.00036 0.00009 0.00186 0.00195 2.04257 R8 2.04155 -0.00013 0.00004 -0.00039 -0.00035 2.04119 R9 2.04254 -0.00016 0.00011 0.00019 0.00030 2.04285 A1 2.18258 -0.00081 0.00024 -0.00251 -0.00228 2.18030 A2 1.99964 -0.00004 -0.00066 -0.00408 -0.00476 1.99489 A3 2.10077 0.00085 0.00042 0.00676 0.00716 2.10793 A4 2.18704 -0.00132 0.00025 -0.01065 -0.01040 2.17665 A5 1.99374 0.00056 -0.00033 0.00393 0.00359 1.99733 A6 2.10235 0.00076 0.00009 0.00667 0.00676 2.10910 A7 2.14764 0.00014 -0.00009 0.00086 0.00075 2.14838 A8 2.16564 -0.00067 0.00013 -0.00582 -0.00572 2.15993 A9 1.96990 0.00053 0.00003 0.00496 0.00497 1.97487 A10 2.14852 0.00000 -0.00003 -0.00024 -0.00029 2.14823 A11 2.16011 -0.00024 0.00015 -0.00073 -0.00060 2.15951 A12 1.97449 0.00024 -0.00011 0.00108 0.00096 1.97545 D1 -0.44107 -0.00007 -0.00253 -0.09695 -0.09948 -0.54055 D2 2.71174 -0.00004 -0.00298 -0.09218 -0.09518 2.61657 D3 2.72161 -0.00035 -0.00187 -0.10638 -0.10823 2.61338 D4 -0.40876 -0.00032 -0.00231 -0.10162 -0.10392 -0.51268 D5 -3.13234 -0.00019 0.00018 -0.00640 -0.00623 -3.13857 D6 -0.00397 0.00012 0.00063 0.00548 0.00609 0.00213 D7 -0.01297 0.00009 -0.00052 0.00341 0.00291 -0.01007 D8 3.11540 0.00041 -0.00007 0.01529 0.01523 3.13063 D9 -3.13687 0.00012 -0.00158 -0.00339 -0.00497 3.14135 D10 0.00246 -0.00014 0.00051 -0.00358 -0.00307 -0.00061 D11 -0.00714 0.00008 -0.00111 -0.00845 -0.00957 -0.01671 D12 3.13218 -0.00017 0.00097 -0.00864 -0.00767 3.12451 Item Value Threshold Converged? Maximum Force 0.002889 0.000450 NO RMS Force 0.000676 0.000300 NO Maximum Displacement 0.152687 0.001800 NO RMS Displacement 0.053420 0.001200 NO Predicted change in Energy=-7.564904D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.066716 0.699393 -0.074555 2 6 0 0.356988 0.509178 0.234748 3 6 0 0.851780 -0.509824 0.939498 4 6 0 -1.950511 -0.286849 -0.243445 5 1 0 -1.369864 1.745811 -0.174058 6 1 0 1.013033 1.294811 -0.151712 7 1 0 1.904824 -0.624106 1.151458 8 1 0 -2.991510 -0.112797 -0.473133 9 1 0 -1.701372 -1.335928 -0.166096 10 1 0 0.246016 -1.302242 1.355949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469279 0.000000 3 C 2.484177 1.334113 0.000000 4 C 1.335025 2.487343 3.049903 0.000000 5 H 1.093979 2.162961 3.356129 2.115105 0.000000 6 H 2.164678 1.094060 2.115053 3.360455 2.425305 7 H 3.476321 2.126144 1.080226 4.113770 4.254066 8 H 2.126817 3.478561 4.113884 1.080153 2.484674 9 H 2.133940 2.793195 2.902305 1.081027 3.099528 10 H 2.788574 2.133225 1.080883 2.900657 3.773938 6 7 8 9 10 6 H 0.000000 7 H 2.485113 0.000000 8 H 4.256882 5.184093 0.000000 9 H 3.780079 3.904778 1.804101 0.000000 10 H 3.099361 1.803698 3.904087 2.471857 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 0.726012 -0.561271 0.104652 2 6 0 -0.728202 -0.561537 -0.105211 3 6 0 -1.522112 0.495254 0.075783 4 6 0 1.524024 0.493681 -0.075750 5 1 0 1.135368 -1.525206 0.420952 6 1 0 -1.140204 -1.525576 -0.418020 7 1 0 -2.589636 0.465698 -0.086717 8 1 0 2.591609 0.459765 0.085009 9 1 0 1.172546 1.464360 -0.396476 10 1 0 -1.168019 1.464194 0.398402 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1002856 5.7202085 4.5890930 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 70.6422377164 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: "H:\Exercise 1 TS comp\Butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000113 0.000389 0.000767 Ang= 0.10 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(RPM6) = 0.465644433984E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-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 -0.000759783 -0.000374573 0.000010977 2 6 -0.000218335 -0.000089651 -0.000062233 3 6 0.000090056 -0.000579841 -0.000145241 4 6 0.000893047 0.000350779 0.000563428 5 1 -0.000018062 0.000254617 0.000145010 6 1 -0.000069134 -0.000009826 -0.000424671 7 1 0.000039259 0.000150361 0.000331689 8 1 0.000005692 -0.000004993 -0.000243606 9 1 0.000175785 0.000180711 -0.000143654 10 1 -0.000138524 0.000122415 -0.000031699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000893047 RMS 0.000314382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001122575 RMS 0.000343009 Search for a local minimum. Step number 9 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 6 7 8 9 DE= -1.12D-04 DEPred=-7.56D-05 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 2.4000D+00 6.1729D-01 Trust test= 1.48D+00 RLast= 2.06D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 0 0 1 0 Eigenvalues --- 0.00066 0.01791 0.02083 0.02467 0.02946 Eigenvalues --- 0.03291 0.03896 0.12972 0.13985 0.15361 Eigenvalues --- 0.16063 0.16128 0.16185 0.17147 0.22160 Eigenvalues --- 0.33827 0.34231 0.35601 0.35919 0.36020 Eigenvalues --- 0.36196 0.40299 0.64241 0.76380 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.27800579D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.07808 -1.07808 Iteration 1 RMS(Cart)= 0.10742113 RMS(Int)= 0.02998164 Iteration 2 RMS(Cart)= 0.04812218 RMS(Int)= 0.00088403 Iteration 3 RMS(Cart)= 0.00123015 RMS(Int)= 0.00001386 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00001385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77653 -0.00030 0.00584 0.00029 0.00614 2.78267 R2 2.52283 -0.00112 -0.00379 -0.00040 -0.00419 2.51864 R3 2.06732 0.00024 -0.00147 0.00028 -0.00119 2.06613 R4 2.52111 0.00031 -0.00071 0.00075 0.00003 2.52114 R5 2.06747 0.00010 -0.00325 -0.00204 -0.00528 2.06219 R6 2.04133 0.00009 -0.00252 -0.00098 -0.00349 2.03784 R7 2.04257 -0.00002 0.00210 0.00117 0.00327 2.04584 R8 2.04119 0.00005 -0.00038 0.00045 0.00007 2.04126 R9 2.04285 -0.00015 0.00033 0.00041 0.00074 2.04359 A1 2.18030 -0.00095 -0.00246 -0.00596 -0.00844 2.17187 A2 1.99489 0.00039 -0.00513 -0.00186 -0.00701 1.98788 A3 2.10793 0.00056 0.00772 0.00762 0.01531 2.12324 A4 2.17665 -0.00037 -0.01121 -0.00408 -0.01529 2.16136 A5 1.99733 -0.00004 0.00387 -0.00341 0.00045 1.99778 A6 2.10910 0.00041 0.00728 0.00757 0.01485 2.12395 A7 2.14838 0.00017 0.00080 0.00154 0.00235 2.15073 A8 2.15993 -0.00026 -0.00616 -0.00441 -0.01057 2.14935 A9 1.97487 0.00010 0.00536 0.00286 0.00822 1.98310 A10 2.14823 0.00013 -0.00032 0.00140 0.00106 2.14928 A11 2.15951 -0.00025 -0.00064 -0.00179 -0.00246 2.15705 A12 1.97545 0.00012 0.00103 0.00037 0.00137 1.97682 D1 -0.54055 -0.00019 -0.10725 -0.18014 -0.28738 -0.82793 D2 2.61657 -0.00021 -0.10261 -0.18557 -0.28816 2.32841 D3 2.61338 -0.00013 -0.11668 -0.16188 -0.27857 2.33480 D4 -0.51268 -0.00016 -0.11204 -0.16730 -0.27936 -0.79204 D5 -3.13857 0.00024 -0.00672 0.02331 0.01660 -3.12197 D6 0.00213 -0.00012 0.00657 0.00049 0.00707 0.00920 D7 -0.01007 0.00017 0.00313 0.00386 0.00698 -0.00308 D8 3.13063 -0.00018 0.01642 -0.01896 -0.00255 3.12808 D9 3.14135 0.00029 -0.00536 0.00076 -0.00460 3.13675 D10 -0.00061 -0.00006 -0.00331 -0.00467 -0.00798 -0.00860 D11 -0.01671 0.00031 -0.01032 0.00641 -0.00391 -0.02062 D12 3.12451 -0.00003 -0.00827 0.00098 -0.00729 3.11722 Item Value Threshold Converged? Maximum Force 0.001123 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.422536 0.001800 NO RMS Displacement 0.152561 0.001200 NO Predicted change in Energy=-1.157347D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.079673 0.684973 -0.021324 2 6 0 0.360919 0.473785 0.198737 3 6 0 0.859908 -0.476373 0.991276 4 6 0 -1.949191 -0.284908 -0.303540 5 1 0 -1.389284 1.731405 0.046021 6 1 0 1.006814 1.174309 -0.333186 7 1 0 1.917296 -0.625066 1.141999 8 1 0 -2.999631 -0.103863 -0.478492 9 1 0 -1.675330 -1.327522 -0.389693 10 1 0 0.240839 -1.169291 1.546857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472526 0.000000 3 C 2.477106 1.334132 0.000000 4 C 1.332808 2.482842 3.099071 0.000000 5 H 1.093350 2.160588 3.290388 2.121605 0.000000 6 H 2.165672 1.091263 2.121445 3.296689 2.489064 7 H 3.471505 2.125918 1.078377 4.141861 4.205663 8 H 2.125442 3.476436 4.146688 1.080189 2.497306 9 H 2.130878 2.781595 3.009811 1.081419 3.103015 10 H 2.764279 2.128742 1.082613 3.000389 3.650184 6 7 8 9 10 6 H 0.000000 7 H 2.498580 0.000000 8 H 4.207901 5.203250 0.000000 9 H 3.668276 3.968185 1.805269 0.000000 10 H 3.100603 1.808479 3.967092 2.728913 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 0.716264 -0.535456 0.162202 2 6 0 -0.720282 -0.539306 -0.161303 3 6 0 -1.544853 0.474660 0.106770 4 6 0 1.546828 0.471527 -0.107104 5 1 0 1.066024 -1.456614 0.636069 6 1 0 -1.074616 -1.456830 -0.634011 7 1 0 -2.594906 0.463087 -0.138490 8 1 0 2.601693 0.444948 0.123899 9 1 0 1.237358 1.390741 -0.585372 10 1 0 -1.223295 1.386120 0.594514 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6734894 5.5442949 4.6121515 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 70.5828521389 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: "H:\Exercise 1 TS comp\Butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.003073 0.000396 Ang= -0.36 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(RPM6) = 0.464899079242E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 1.0035 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 0.001575178 0.000983214 -0.000179542 2 6 -0.001451745 -0.002039729 0.001260422 3 6 -0.001545250 0.000522875 -0.000820895 4 6 0.000131207 -0.000280439 -0.000073356 5 1 -0.000643598 0.000218400 0.000123190 6 1 0.000552204 0.000416554 -0.000779987 7 1 0.000640424 0.000004523 0.000680217 8 1 -0.000084483 -0.000100310 0.000098296 9 1 0.000097242 0.000229156 0.000162038 10 1 0.000728822 0.000045756 -0.000470383 ------------------------------------------------------------------- Cartesian Forces: Max 0.002039729 RMS 0.000776307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001093588 RMS 0.000480040 Search for a local minimum. Step number 10 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 9 10 DE= -7.45D-05 DEPred=-1.16D-04 R= 6.44D-01 TightC=F SS= 1.41D+00 RLast= 5.68D-01 DXNew= 2.4000D+00 1.7048D+00 Trust test= 6.44D-01 RLast= 5.68D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 0 1 1 0 0 1 0 Eigenvalues --- 0.00086 0.01857 0.02107 0.02502 0.02966 Eigenvalues --- 0.03320 0.03915 0.12955 0.14283 0.15442 Eigenvalues --- 0.16062 0.16127 0.16296 0.17140 0.21874 Eigenvalues --- 0.33817 0.34269 0.35729 0.35935 0.36059 Eigenvalues --- 0.36294 0.40208 0.64482 0.76293 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.69706406D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69534 0.30921 -0.00455 Iteration 1 RMS(Cart)= 0.03523917 RMS(Int)= 0.00053773 Iteration 2 RMS(Cart)= 0.00073248 RMS(Int)= 0.00000491 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78267 -0.00092 -0.00184 -0.00086 -0.00270 2.77997 R2 2.51864 -0.00002 0.00126 -0.00095 0.00031 2.51895 R3 2.06613 0.00040 0.00036 0.00070 0.00106 2.06719 R4 2.52114 -0.00084 -0.00001 -0.00061 -0.00063 2.52052 R5 2.06219 0.00097 0.00160 0.00128 0.00287 2.06506 R6 2.03784 0.00072 0.00105 0.00119 0.00224 2.04008 R7 2.04584 -0.00069 -0.00099 -0.00099 -0.00198 2.04386 R8 2.04126 0.00005 -0.00002 0.00015 0.00013 2.04139 R9 2.04359 -0.00021 -0.00022 -0.00037 -0.00059 2.04300 A1 2.17187 -0.00109 0.00256 -0.00465 -0.00211 2.16976 A2 1.98788 0.00109 0.00211 0.00288 0.00497 1.99285 A3 2.12324 0.00001 -0.00463 0.00194 -0.00271 2.12053 A4 2.16136 0.00042 0.00461 0.00058 0.00519 2.16654 A5 1.99778 -0.00026 -0.00012 -0.00149 -0.00161 1.99617 A6 2.12395 -0.00016 -0.00449 0.00093 -0.00356 2.12039 A7 2.15073 0.00012 -0.00071 0.00066 -0.00005 2.15068 A8 2.14935 0.00035 0.00320 0.00095 0.00414 2.15350 A9 1.98310 -0.00047 -0.00248 -0.00161 -0.00410 1.97900 A10 2.14928 0.00025 -0.00032 0.00124 0.00091 2.15019 A11 2.15705 -0.00031 0.00075 -0.00170 -0.00096 2.15609 A12 1.97682 0.00006 -0.00041 0.00050 0.00008 1.97690 D1 -0.82793 0.00016 0.08710 -0.02156 0.06555 -0.76238 D2 2.32841 0.00016 0.08736 -0.02305 0.06431 2.39271 D3 2.33480 -0.00006 0.08438 -0.03025 0.05413 2.38893 D4 -0.79204 -0.00006 0.08464 -0.03175 0.05289 -0.73915 D5 -3.12197 -0.00023 -0.00509 -0.00531 -0.01040 -3.13236 D6 0.00920 -0.00003 -0.00213 -0.00150 -0.00362 0.00558 D7 -0.00308 0.00002 -0.00211 0.00403 0.00191 -0.00118 D8 3.12808 0.00022 0.00085 0.00784 0.00868 3.13677 D9 3.13675 0.00044 0.00138 0.01109 0.01247 -3.13396 D10 -0.00860 0.00030 0.00242 0.00924 0.01165 0.00306 D11 -0.02062 0.00044 0.00115 0.01267 0.01382 -0.00680 D12 3.11722 0.00030 0.00219 0.01082 0.01300 3.13022 Item Value Threshold Converged? Maximum Force 0.001094 0.000450 NO RMS Force 0.000480 0.000300 NO Maximum Displacement 0.098761 0.001800 NO RMS Displacement 0.035203 0.001200 NO Predicted change in Energy=-3.099234D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.076342 0.692070 -0.036141 2 6 0 0.359559 0.481498 0.204630 3 6 0 0.854756 -0.485071 0.978936 4 6 0 -1.946968 -0.284846 -0.290018 5 1 0 -1.387739 1.740112 -0.000358 6 1 0 1.011301 1.199970 -0.298567 7 1 0 1.911689 -0.622047 1.150944 8 1 0 -2.997032 -0.108654 -0.472441 9 1 0 -1.674756 -1.330047 -0.337430 10 1 0 0.238199 -1.205538 1.499101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471096 0.000000 3 C 2.478948 1.333801 0.000000 4 C 1.332970 2.480328 3.082205 0.000000 5 H 1.093910 2.163141 3.307452 2.120636 0.000000 6 H 2.164505 1.092784 2.120350 3.310001 2.477110 7 H 3.473385 2.126600 1.079563 4.132712 4.217999 8 H 2.126163 3.474681 4.133335 1.080258 2.496122 9 H 2.130219 2.777402 2.974094 1.081107 3.101914 10 H 2.772346 2.129900 1.081567 2.970450 3.683599 6 7 8 9 10 6 H 0.000000 7 H 2.496303 0.000000 8 H 4.220126 5.195623 0.000000 9 H 3.690176 3.947038 1.805116 0.000000 10 H 3.100930 1.806168 3.944218 2.654759 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 0.719787 -0.544007 0.148430 2 6 0 -0.720878 -0.544901 -0.149237 3 6 0 -1.537463 0.479592 0.101020 4 6 0 1.538105 0.478186 -0.101140 5 1 0 1.085807 -1.473443 0.594321 6 1 0 -1.089624 -1.474189 -0.590403 7 1 0 -2.594537 0.460491 -0.117352 8 1 0 2.595772 0.456139 0.117517 9 1 0 1.212942 1.409119 -0.544338 10 1 0 -1.207662 1.408666 0.545811 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4901728 5.6009432 4.6139058 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 70.6121862363 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: "H:\Exercise 1 TS comp\Butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000035 -0.001033 -0.000512 Ang= 0.13 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(RPM6) = 0.464569133510E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 1.0035 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 0.000667465 0.000681269 0.000514095 2 6 -0.000387912 -0.000739640 0.000246371 3 6 -0.000540337 0.000123906 -0.000407226 4 6 -0.000382459 -0.000376887 0.000148600 5 1 -0.000178932 -0.000006031 -0.000180707 6 1 0.000296338 0.000237963 -0.000248896 7 1 0.000204887 -0.000004026 0.000239526 8 1 0.000017321 -0.000046749 -0.000117974 9 1 0.000079145 0.000035393 -0.000138673 10 1 0.000224484 0.000094802 -0.000055116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000739640 RMS 0.000326178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000491912 RMS 0.000189682 Search for a local minimum. Step number 11 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 9 10 11 DE= -3.30D-05 DEPred=-3.10D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 2.8671D+00 3.6927D-01 Trust test= 1.06D+00 RLast= 1.23D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 0 1 1 0 0 1 0 Eigenvalues --- 0.00088 0.01905 0.02181 0.02341 0.02953 Eigenvalues --- 0.03376 0.04234 0.12788 0.13771 0.15319 Eigenvalues --- 0.15677 0.16063 0.16133 0.17142 0.19939 Eigenvalues --- 0.32399 0.34287 0.35267 0.35869 0.35964 Eigenvalues --- 0.36118 0.39600 0.63710 0.77418 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-2.69427200D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20025 -0.05464 -0.45444 0.30882 Iteration 1 RMS(Cart)= 0.00221498 RMS(Int)= 0.00000659 Iteration 2 RMS(Cart)= 0.00000658 RMS(Int)= 0.00000497 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77997 -0.00019 -0.00132 0.00103 -0.00029 2.77968 R2 2.51895 0.00049 0.00054 0.00022 0.00076 2.51971 R3 2.06719 0.00004 0.00046 -0.00030 0.00016 2.06735 R4 2.52052 -0.00033 0.00008 -0.00090 -0.00081 2.51970 R5 2.06506 0.00045 0.00074 0.00114 0.00188 2.06694 R6 2.04008 0.00024 0.00066 0.00029 0.00095 2.04103 R7 2.04386 -0.00022 -0.00052 -0.00037 -0.00090 2.04297 R8 2.04139 0.00000 0.00014 -0.00024 -0.00009 2.04130 R9 2.04300 -0.00001 -0.00010 -0.00001 -0.00012 2.04288 A1 2.16976 -0.00037 -0.00095 -0.00131 -0.00226 2.16750 A2 1.99285 0.00040 0.00144 0.00164 0.00309 1.99594 A3 2.12053 -0.00003 -0.00052 -0.00035 -0.00088 2.11965 A4 2.16654 0.00002 0.00202 -0.00178 0.00025 2.16679 A5 1.99617 0.00002 -0.00137 0.00158 0.00022 1.99639 A6 2.12039 -0.00004 -0.00064 0.00017 -0.00046 2.11993 A7 2.15068 0.00006 0.00010 0.00041 0.00051 2.15119 A8 2.15350 0.00010 0.00106 -0.00016 0.00089 2.15439 A9 1.97900 -0.00015 -0.00116 -0.00026 -0.00142 1.97758 A10 2.15019 0.00012 0.00043 0.00046 0.00089 2.15108 A11 2.15609 -0.00012 -0.00037 -0.00064 -0.00100 2.15509 A12 1.97690 0.00000 -0.00008 0.00017 0.00010 1.97699 D1 -0.76238 -0.00009 0.00200 -0.00237 -0.00036 -0.76274 D2 2.39271 -0.00006 0.00031 -0.00060 -0.00027 2.39244 D3 2.38893 0.00004 0.00370 0.00013 0.00382 2.39275 D4 -0.73915 0.00006 0.00201 0.00190 0.00390 -0.73525 D5 -3.13236 0.00016 0.00226 0.00146 0.00373 -3.12863 D6 0.00558 -0.00007 -0.00158 0.00127 -0.00030 0.00528 D7 -0.00118 0.00003 0.00050 -0.00120 -0.00071 -0.00189 D8 3.13677 -0.00020 -0.00334 -0.00139 -0.00474 3.13203 D9 -3.13396 0.00016 0.00336 0.00274 0.00610 -3.12787 D10 0.00306 0.00001 0.00212 0.00020 0.00232 0.00538 D11 -0.00680 0.00014 0.00515 0.00085 0.00601 -0.00079 D12 3.13022 -0.00002 0.00391 -0.00168 0.00223 3.13246 Item Value Threshold Converged? Maximum Force 0.000492 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.004439 0.001800 NO RMS Displacement 0.002215 0.001200 NO Predicted change in Energy=-3.887958D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.076645 0.693590 -0.034491 2 6 0 0.359092 0.481010 0.204563 3 6 0 0.853998 -0.486121 0.977610 4 6 0 -1.946846 -0.284337 -0.288050 5 1 0 -1.389132 1.741514 -0.002318 6 1 0 1.012015 1.199405 -0.299371 7 1 0 1.911096 -0.621530 1.152989 8 1 0 -2.996694 -0.109704 -0.472920 9 1 0 -1.672646 -1.328924 -0.336110 10 1 0 0.238430 -1.207457 1.496752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470944 0.000000 3 C 2.478598 1.333370 0.000000 4 C 1.333373 2.479067 3.080153 0.000000 5 H 1.093996 2.165170 3.309721 2.120557 0.000000 6 H 2.165296 1.093777 2.120529 3.310057 2.479441 7 H 3.473650 2.126928 1.080069 4.132071 4.220215 8 H 2.126990 3.474079 4.132016 1.080210 2.496543 9 H 2.129966 2.774193 2.969867 1.081044 3.101514 10 H 2.772744 2.129609 1.081092 2.968686 3.686815 6 7 8 9 10 6 H 0.000000 7 H 2.496697 0.000000 8 H 4.220619 5.195377 0.000000 9 H 3.687980 3.944747 1.805081 0.000000 10 H 3.101205 1.805352 3.943437 2.650726 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 0.719946 -0.544670 0.149322 2 6 0 -0.720353 -0.544795 -0.149369 3 6 0 -1.536674 0.479414 0.100620 4 6 0 1.536895 0.479039 -0.100676 5 1 0 1.089114 -1.474646 0.591689 6 1 0 -1.089741 -1.474480 -0.591621 7 1 0 -2.595108 0.459113 -0.113513 8 1 0 2.595266 0.458349 0.114443 9 1 0 1.209293 1.408818 -0.544348 10 1 0 -1.207709 1.408917 0.543976 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4750925 5.6062130 4.6164836 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 70.6154204422 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: "H:\Exercise 1 TS comp\Butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000068 -0.000089 -0.000202 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(RPM6) = 0.464529288744E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0035 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 0.000222614 0.000209590 -0.000020429 2 6 -0.000233450 0.000126743 -0.000110594 3 6 0.000030505 -0.000045939 0.000089685 4 6 -0.000115077 -0.000047851 -0.000014543 5 1 0.000024630 -0.000101624 0.000012787 6 1 -0.000020452 -0.000004030 0.000006850 7 1 0.000020630 -0.000046024 -0.000010254 8 1 0.000029411 -0.000010644 0.000015093 9 1 0.000013266 -0.000039392 -0.000021872 10 1 0.000027921 -0.000040829 0.000053277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233450 RMS 0.000086881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202600 RMS 0.000060035 Search for a local minimum. Step number 12 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 9 10 11 12 DE= -3.98D-06 DEPred=-3.89D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-02 DXNew= 2.8671D+00 4.0012D-02 Trust test= 1.02D+00 RLast= 1.33D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 0 1 1 0 0 1 0 Eigenvalues --- 0.00086 0.01944 0.02219 0.02449 0.02921 Eigenvalues --- 0.03390 0.04396 0.11777 0.13268 0.14981 Eigenvalues --- 0.15741 0.16064 0.16136 0.17178 0.19842 Eigenvalues --- 0.31659 0.34258 0.35480 0.35903 0.35999 Eigenvalues --- 0.36298 0.39545 0.65044 0.77278 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.41547280D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.79665 0.29905 -0.00212 -0.19603 0.10246 Iteration 1 RMS(Cart)= 0.00694844 RMS(Int)= 0.00002013 Iteration 2 RMS(Cart)= 0.00002749 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77968 -0.00016 -0.00018 -0.00022 -0.00040 2.77928 R2 2.51971 0.00012 -0.00016 0.00027 0.00012 2.51983 R3 2.06735 -0.00010 0.00010 -0.00034 -0.00025 2.06711 R4 2.51970 0.00020 0.00018 0.00000 0.00018 2.51988 R5 2.06694 -0.00002 -0.00029 0.00029 0.00000 2.06694 R6 2.04103 0.00002 -0.00007 0.00011 0.00005 2.04108 R7 2.04297 0.00004 0.00010 -0.00001 0.00009 2.04306 R8 2.04130 -0.00003 0.00007 -0.00015 -0.00008 2.04122 R9 2.04288 0.00004 0.00001 0.00011 0.00011 2.04299 A1 2.16750 -0.00002 -0.00030 -0.00025 -0.00054 2.16696 A2 1.99594 0.00001 -0.00032 0.00050 0.00019 1.99613 A3 2.11965 0.00001 0.00062 -0.00025 0.00037 2.12002 A4 2.16679 0.00006 0.00008 0.00003 0.00011 2.16690 A5 1.99639 -0.00004 -0.00052 0.00013 -0.00039 1.99599 A6 2.11993 -0.00002 0.00045 -0.00017 0.00028 2.12020 A7 2.15119 -0.00001 0.00004 0.00003 0.00007 2.15126 A8 2.15439 0.00006 -0.00019 0.00034 0.00015 2.15454 A9 1.97758 -0.00006 0.00016 -0.00037 -0.00022 1.97737 A10 2.15108 0.00001 0.00004 0.00012 0.00015 2.15124 A11 2.15509 0.00000 -0.00006 -0.00013 -0.00019 2.15490 A12 1.97699 0.00000 0.00002 0.00001 0.00003 1.97703 D1 -0.76274 -0.00001 -0.01035 -0.00213 -0.01248 -0.77522 D2 2.39244 -0.00001 -0.01100 -0.00137 -0.01237 2.38007 D3 2.39275 -0.00002 -0.01058 -0.00260 -0.01318 2.37957 D4 -0.73525 -0.00002 -0.01123 -0.00184 -0.01307 -0.74832 D5 -3.12863 -0.00002 0.00044 -0.00094 -0.00050 -3.12914 D6 0.00528 -0.00002 -0.00025 -0.00030 -0.00054 0.00474 D7 -0.00189 0.00000 0.00068 -0.00044 0.00024 -0.00164 D8 3.13203 -0.00001 0.00000 0.00021 0.00020 3.13223 D9 -3.12787 -0.00003 0.00003 -0.00043 -0.00040 -3.12827 D10 0.00538 -0.00002 0.00021 -0.00033 -0.00012 0.00526 D11 -0.00079 -0.00003 0.00072 -0.00124 -0.00052 -0.00131 D12 3.13246 -0.00001 0.00089 -0.00114 -0.00024 3.13221 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.019683 0.001800 NO RMS Displacement 0.006951 0.001200 NO Predicted change in Energy=-6.850001D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.077062 0.692973 -0.032553 2 6 0 0.358818 0.479038 0.203101 3 6 0 0.854527 -0.484566 0.980188 4 6 0 -1.947040 -0.283933 -0.291094 5 1 0 -1.389868 1.740398 0.007378 6 1 0 1.011145 1.193495 -0.307164 7 1 0 1.911972 -0.621187 1.152655 8 1 0 -2.997309 -0.109013 -0.473025 9 1 0 -1.671965 -1.327985 -0.346526 10 1 0 0.239450 -1.201772 1.505695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470732 0.000000 3 C 2.478563 1.333463 0.000000 4 C 1.333435 2.478575 3.083048 0.000000 5 H 1.093866 2.165004 3.306680 2.120717 0.000000 6 H 2.164842 1.093777 2.120776 3.306646 2.482519 7 H 3.473622 2.127072 1.080093 4.134020 4.217925 8 H 2.127098 3.473693 4.133946 1.080168 2.496993 9 H 2.129967 2.773356 2.975683 1.081103 3.101581 10 H 2.772988 2.129818 1.081139 2.975166 3.681847 6 7 8 9 10 6 H 0.000000 7 H 2.497124 0.000000 8 H 4.218025 5.196749 0.000000 9 H 3.682186 3.948634 1.805113 0.000000 10 H 3.101495 1.805283 3.947919 2.664612 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 0.719507 -0.543509 0.151658 2 6 0 -0.719582 -0.543471 -0.151779 3 6 0 -1.538151 0.478148 0.101924 4 6 0 1.538151 0.478042 -0.101926 5 1 0 1.085953 -1.470911 0.601308 6 1 0 -1.085988 -1.470986 -0.601012 7 1 0 -2.595796 0.458023 -0.116208 8 1 0 2.595719 0.458075 0.116964 9 1 0 1.212622 1.405217 -0.552661 10 1 0 -1.212066 1.405321 0.552348 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5077609 5.5965668 4.6169869 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 70.6112787761 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: "H:\Exercise 1 TS comp\Butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000199 -0.000061 Ang= -0.02 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(RPM6) = 0.464522931006E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 1.0035 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 -0.000042204 0.000029624 0.000012587 2 6 0.000029872 0.000007673 0.000006016 3 6 -0.000040417 0.000044169 -0.000018255 4 6 -0.000030944 0.000013930 -0.000001282 5 1 0.000012251 -0.000041813 -0.000009584 6 1 0.000016694 -0.000010386 0.000008794 7 1 0.000003872 -0.000018847 -0.000008050 8 1 0.000023102 -0.000001337 0.000001277 9 1 0.000007401 -0.000012505 -0.000006753 10 1 0.000020371 -0.000010508 0.000015249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044169 RMS 0.000021069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043892 RMS 0.000015098 Search for a local minimum. Step number 13 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 9 10 11 12 13 DE= -6.36D-07 DEPred=-6.85D-07 R= 9.28D-01 Trust test= 9.28D-01 RLast= 2.56D-02 DXMaxT set to 1.70D+00 ITU= 0 1 1 1 1 1 0 1 1 0 0 1 0 Eigenvalues --- 0.00090 0.01984 0.02242 0.02431 0.02934 Eigenvalues --- 0.03390 0.04499 0.12057 0.13229 0.14920 Eigenvalues --- 0.15744 0.16078 0.16152 0.17186 0.19786 Eigenvalues --- 0.32022 0.34129 0.35475 0.35923 0.35977 Eigenvalues --- 0.36143 0.42106 0.66134 0.76960 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.73885755D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09701 -0.07619 -0.03922 0.02004 -0.00163 Iteration 1 RMS(Cart)= 0.00171302 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77928 0.00003 0.00001 0.00005 0.00007 2.77935 R2 2.51983 0.00000 0.00001 -0.00005 -0.00003 2.51979 R3 2.06711 -0.00004 -0.00004 -0.00011 -0.00015 2.06696 R4 2.51988 -0.00002 0.00001 -0.00008 -0.00007 2.51981 R5 2.06694 0.00000 -0.00002 0.00002 -0.00001 2.06693 R6 2.04108 0.00000 -0.00002 0.00004 0.00001 2.04109 R7 2.04306 0.00000 0.00003 -0.00002 0.00001 2.04307 R8 2.04122 -0.00002 -0.00001 -0.00006 -0.00007 2.04115 R9 2.04299 0.00001 0.00002 0.00002 0.00005 2.04303 A1 2.16696 0.00000 -0.00007 -0.00007 -0.00015 2.16681 A2 1.99613 0.00000 -0.00002 0.00006 0.00004 1.99617 A3 2.12002 0.00000 0.00009 0.00000 0.00010 2.12012 A4 2.16690 0.00000 -0.00010 -0.00002 -0.00013 2.16678 A5 1.99599 0.00002 0.00000 0.00014 0.00013 1.99613 A6 2.12020 -0.00002 0.00011 -0.00011 0.00000 2.12020 A7 2.15126 -0.00001 0.00002 -0.00003 -0.00001 2.15125 A8 2.15454 0.00003 -0.00006 0.00022 0.00016 2.15470 A9 1.97737 -0.00002 0.00004 -0.00019 -0.00015 1.97722 A10 2.15124 0.00000 0.00002 0.00000 0.00002 2.15126 A11 2.15490 0.00000 -0.00003 -0.00004 -0.00006 2.15484 A12 1.97703 0.00000 0.00001 0.00003 0.00004 1.97707 D1 -0.77522 0.00000 -0.00289 -0.00020 -0.00310 -0.77832 D2 2.38007 -0.00001 -0.00286 -0.00057 -0.00343 2.37664 D3 2.37957 0.00000 -0.00265 -0.00013 -0.00278 2.37679 D4 -0.74832 0.00000 -0.00261 -0.00049 -0.00311 -0.75143 D5 -3.12914 0.00001 0.00025 0.00001 0.00025 -3.12888 D6 0.00474 0.00000 0.00002 0.00006 0.00008 0.00481 D7 -0.00164 0.00000 -0.00001 -0.00008 -0.00009 -0.00173 D8 3.13223 -0.00001 -0.00024 -0.00002 -0.00027 3.13196 D9 -3.12827 -0.00002 -0.00015 -0.00047 -0.00062 -3.12889 D10 0.00526 -0.00001 -0.00019 -0.00011 -0.00030 0.00496 D11 -0.00131 -0.00001 -0.00019 -0.00008 -0.00026 -0.00157 D12 3.13221 0.00000 -0.00023 0.00029 0.00006 3.13227 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004669 0.001800 NO RMS Displacement 0.001713 0.001200 NO Predicted change in Energy=-4.465440D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.077271 0.692851 -0.031876 2 6 0 0.358757 0.478693 0.202883 3 6 0 0.854580 -0.484111 0.980825 4 6 0 -1.947064 -0.283837 -0.291769 5 1 0 -1.390167 1.740104 0.009655 6 1 0 1.011052 1.191981 -0.309045 7 1 0 1.912126 -0.621335 1.152238 8 1 0 -2.997368 -0.108901 -0.473250 9 1 0 -1.671667 -1.327732 -0.348997 10 1 0 0.239690 -1.200267 1.507992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470766 0.000000 3 C 2.478478 1.333426 0.000000 4 C 1.333417 2.478495 3.083636 0.000000 5 H 1.093786 2.165001 3.305933 2.120690 0.000000 6 H 2.164960 1.093773 2.120739 3.305871 2.483518 7 H 3.473573 2.127038 1.080100 4.134296 4.217467 8 H 2.127061 3.473615 4.134322 1.080129 2.497021 9 H 2.129936 2.773150 2.976918 1.081127 3.101531 10 H 2.772991 2.129881 1.081145 2.976723 3.680656 6 7 8 9 10 6 H 0.000000 7 H 2.497077 0.000000 8 H 4.217427 5.196915 0.000000 9 H 3.680697 3.949212 1.805124 0.000000 10 H 3.101528 1.805205 3.949044 2.667947 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 0.719419 -0.543192 0.152326 2 6 0 -0.719452 -0.543203 -0.152309 3 6 0 -1.538428 0.477824 0.102265 4 6 0 1.538418 0.477804 -0.102252 5 1 0 1.085295 -1.470026 0.603413 6 1 0 -1.085237 -1.470006 -0.603506 7 1 0 -2.595803 0.457979 -0.117236 8 1 0 2.595819 0.457950 0.117263 9 1 0 1.213309 1.404335 -0.554669 10 1 0 -1.213120 1.404366 0.554557 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5154303 5.5944179 4.6172767 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 70.6106808756 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: "H:\Exercise 1 TS comp\Butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000042 -0.000011 Ang= -0.01 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(RPM6) = 0.464522487111E-01 A.U. after 9 cycles NFock= 8 Conv=0.32D-08 -V/T= 1.0035 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 -0.000010294 0.000020627 -0.000001770 2 6 0.000010206 0.000003193 -0.000011652 3 6 -0.000011689 0.000000474 -0.000006332 4 6 -0.000014518 -0.000006106 -0.000008155 5 1 0.000002662 -0.000005753 0.000001847 6 1 0.000003211 0.000000388 0.000008733 7 1 0.000005257 -0.000006344 0.000004427 8 1 0.000003864 -0.000000799 0.000002487 9 1 0.000001060 -0.000005284 0.000002333 10 1 0.000010241 -0.000000396 0.000008082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020627 RMS 0.000007573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017730 RMS 0.000006180 Search for a local minimum. Step number 14 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 9 10 11 12 13 14 DE= -4.44D-08 DEPred=-4.47D-08 R= 9.94D-01 Trust test= 9.94D-01 RLast= 6.29D-03 DXMaxT set to 1.70D+00 ITU= 0 0 1 1 1 1 1 0 1 1 0 0 1 0 Eigenvalues --- 0.00092 0.02078 0.02146 0.02426 0.02944 Eigenvalues --- 0.03689 0.04527 0.11210 0.12711 0.14561 Eigenvalues --- 0.15725 0.16083 0.16197 0.17192 0.19777 Eigenvalues --- 0.32043 0.33226 0.35544 0.35796 0.35979 Eigenvalues --- 0.36071 0.42556 0.67099 0.76938 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.64385162D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.97513 0.03897 -0.01460 -0.00034 0.00083 Iteration 1 RMS(Cart)= 0.00007060 RMS(Int)= 0.00000001 Iteration 2 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 2.77935 0.00002 0.00000 0.00005 0.00004 2.77939 R2 2.51979 0.00002 0.00000 0.00003 0.00003 2.51982 R3 2.06696 -0.00001 0.00000 -0.00003 -0.00003 2.06692 R4 2.51981 0.00001 0.00001 0.00000 0.00001 2.51982 R5 2.06693 0.00000 0.00000 0.00000 -0.00001 2.06693 R6 2.04109 0.00001 0.00000 0.00003 0.00002 2.04112 R7 2.04307 0.00000 0.00000 -0.00001 -0.00001 2.04306 R8 2.04115 0.00000 0.00000 -0.00002 -0.00002 2.04113 R9 2.04303 0.00001 0.00000 0.00002 0.00002 2.04305 A1 2.16681 0.00000 0.00000 -0.00001 -0.00001 2.16680 A2 1.99617 0.00000 0.00000 0.00000 0.00000 1.99617 A3 2.12012 0.00000 0.00001 0.00001 0.00001 2.12013 A4 2.16678 0.00000 0.00000 0.00003 0.00003 2.16681 A5 1.99613 0.00000 -0.00001 0.00003 0.00002 1.99615 A6 2.12020 -0.00001 0.00001 -0.00007 -0.00006 2.12014 A7 2.15125 0.00000 0.00000 0.00000 0.00000 2.15125 A8 2.15470 0.00001 -0.00001 0.00010 0.00010 2.15480 A9 1.97722 -0.00001 0.00000 -0.00010 -0.00010 1.97712 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.15484 0.00000 0.00000 0.00000 0.00000 2.15483 A12 1.97707 0.00000 0.00000 0.00000 0.00000 1.97707 D1 -0.77832 0.00000 -0.00015 0.00017 0.00001 -0.77831 D2 2.37664 0.00000 -0.00014 0.00030 0.00016 2.37680 D3 2.37679 0.00000 -0.00016 0.00015 -0.00002 2.37678 D4 -0.75143 0.00000 -0.00015 0.00028 0.00013 -0.75130 D5 -3.12888 0.00000 -0.00001 -0.00005 -0.00005 -3.12894 D6 0.00481 0.00000 -0.00001 0.00002 0.00001 0.00482 D7 -0.00173 0.00000 0.00000 -0.00003 -0.00002 -0.00176 D8 3.13196 0.00000 0.00000 0.00004 0.00004 3.13201 D9 -3.12889 0.00000 0.00000 0.00003 0.00003 -3.12886 D10 0.00496 0.00000 -0.00001 -0.00009 -0.00010 0.00486 D11 -0.00157 0.00000 -0.00002 -0.00012 -0.00013 -0.00171 D12 3.13227 -0.00001 -0.00002 -0.00024 -0.00026 3.13201 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000192 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-4.182502D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4708 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0938 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3334 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0938 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0801 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0811 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0801 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,4) 124.1493 -DE/DX = 0.0 ! ! A2 A(2,1,5) 114.3724 -DE/DX = 0.0 ! ! A3 A(4,1,5) 121.4737 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.1471 -DE/DX = 0.0 ! ! A5 A(1,2,6) 114.3696 -DE/DX = 0.0 ! ! A6 A(3,2,6) 121.4787 -DE/DX = 0.0 ! ! A7 A(2,3,7) 123.2573 -DE/DX = 0.0 ! ! A8 A(2,3,10) 123.4552 -DE/DX = 0.0 ! ! A9 A(7,3,10) 113.2862 -DE/DX = 0.0 ! ! A10 A(1,4,8) 123.258 -DE/DX = 0.0 ! ! A11 A(1,4,9) 123.4631 -DE/DX = 0.0 ! ! A12 A(8,4,9) 113.2775 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -44.5945 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 136.1716 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 136.1803 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -43.0537 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) -179.2718 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) 0.2757 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) -0.0993 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) 179.4483 -DE/DX = 0.0 ! ! D9 D(1,2,3,7) -179.272 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 0.2842 -DE/DX = 0.0 ! ! D11 D(6,2,3,7) -0.0902 -DE/DX = 0.0 ! ! D12 D(6,2,3,10) 179.4659 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.077271 0.692851 -0.031876 2 6 0 0.358757 0.478693 0.202883 3 6 0 0.854580 -0.484111 0.980825 4 6 0 -1.947064 -0.283837 -0.291769 5 1 0 -1.390167 1.740104 0.009655 6 1 0 1.011052 1.191981 -0.309045 7 1 0 1.912126 -0.621335 1.152238 8 1 0 -2.997368 -0.108901 -0.473250 9 1 0 -1.671667 -1.327732 -0.348997 10 1 0 0.239690 -1.200267 1.507992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470766 0.000000 3 C 2.478478 1.333426 0.000000 4 C 1.333417 2.478495 3.083636 0.000000 5 H 1.093786 2.165001 3.305933 2.120690 0.000000 6 H 2.164960 1.093773 2.120739 3.305871 2.483518 7 H 3.473573 2.127038 1.080100 4.134296 4.217467 8 H 2.127061 3.473615 4.134322 1.080129 2.497021 9 H 2.129936 2.773150 2.976918 1.081127 3.101531 10 H 2.772991 2.129881 1.081145 2.976723 3.680656 6 7 8 9 10 6 H 0.000000 7 H 2.497077 0.000000 8 H 4.217427 5.196915 0.000000 9 H 3.680697 3.949212 1.805124 0.000000 10 H 3.101528 1.805205 3.949044 2.667947 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 0.719419 -0.543192 0.152326 2 6 0 -0.719452 -0.543203 -0.152309 3 6 0 -1.538428 0.477824 0.102265 4 6 0 1.538418 0.477804 -0.102252 5 1 0 1.085295 -1.470026 0.603413 6 1 0 -1.085237 -1.470006 -0.603506 7 1 0 -2.595803 0.457979 -0.117236 8 1 0 2.595819 0.457950 0.117263 9 1 0 1.213309 1.404335 -0.554669 10 1 0 -1.213120 1.404366 0.554557 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5154303 5.5944179 4.6172767 ********************************************************************** 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 -- -1.03431 -0.94201 -0.80282 -0.68312 -0.61423 Alpha occ. eigenvalues -- -0.54481 -0.53673 -0.47186 -0.43499 -0.41331 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01944 0.06359 0.15998 0.19575 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112720 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.112731 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.331118 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.331138 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858768 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858768 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 0.851160 0.000000 0.000000 0.000000 8 H 0.000000 0.851160 0.000000 0.000000 9 H 0.000000 0.000000 0.846222 0.000000 10 H 0.000000 0.000000 0.000000 0.846218 Mulliken charges: 1 1 C -0.112720 2 C -0.112731 3 C -0.331118 4 C -0.331138 5 H 0.141232 6 H 0.141232 7 H 0.148840 8 H 0.148840 9 H 0.153778 10 H 0.153782 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028512 2 C 0.028502 3 C -0.028495 4 C -0.028519 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.1428 Z= -0.0002 Tot= 0.1428 N-N= 7.061068087555D+01 E-N=-1.143417626504D+02 KE=-1.311231879292D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RPM6|ZDO|C4H6|SJ1815|08-Feb-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-1.0772714876,0.6928514189,-0.0318762525|C,0.35875690 51,0.4786926705,0.2028827945|C,0.8545795459,-0.4841111534,0.980824878| C,-1.9470635157,-0.2838365378,-0.2917694429|H,-1.3901669603,1.74010429 07,0.0096551327|H,1.0110524706,1.1919810141,-0.3090452149|H,1.91212568 93,-0.6213346519,1.152237605|H,-2.9973683597,-0.1089006347,-0.47325005 3|H,-1.6716669376,-1.3277319137,-0.3489970012|H,0.2396896601,-1.200266 9728,1.5079924244||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464522|RMS D=3.165e-009|RMSF=7.573e-006|Dipole=0.010252,0.0533529,-0.014344|PG=C0 1 [X(C4H6)]||@ WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION. Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 13:18:11 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: "H:\Exercise 1 TS comp\Butadiene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0772714876,0.6928514189,-0.0318762525 C,0,0.3587569051,0.4786926705,0.2028827945 C,0,0.8545795459,-0.4841111534,0.980824878 C,0,-1.9470635157,-0.2838365378,-0.2917694429 H,0,-1.3901669603,1.7401042907,0.0096551327 H,0,1.0110524706,1.1919810141,-0.3090452149 H,0,1.9121256893,-0.6213346519,1.152237605 H,0,-2.9973683597,-0.1089006347,-0.473250053 H,0,-1.6716669376,-1.3277319137,-0.3489970012 H,0,0.2396896601,-1.2002669728,1.5079924244 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4708 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3334 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0938 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3334 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0938 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0801 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.0811 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0801 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 124.1493 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 114.3724 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 121.4737 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 124.1471 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 114.3696 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 121.4787 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 123.2573 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 123.4552 calculate D2E/DX2 analytically ! ! A9 A(7,3,10) 113.2862 calculate D2E/DX2 analytically ! ! A10 A(1,4,8) 123.258 calculate D2E/DX2 analytically ! ! A11 A(1,4,9) 123.4631 calculate D2E/DX2 analytically ! ! A12 A(8,4,9) 113.2775 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -44.5945 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 136.1716 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 136.1803 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -43.0537 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) -179.2718 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) 0.2757 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,8) -0.0993 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,9) 179.4483 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,7) -179.272 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 0.2842 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,7) -0.0902 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,10) 179.4659 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 -1.077271 0.692851 -0.031876 2 6 0 0.358757 0.478693 0.202883 3 6 0 0.854580 -0.484111 0.980825 4 6 0 -1.947064 -0.283837 -0.291769 5 1 0 -1.390167 1.740104 0.009655 6 1 0 1.011052 1.191981 -0.309045 7 1 0 1.912126 -0.621335 1.152238 8 1 0 -2.997368 -0.108901 -0.473250 9 1 0 -1.671667 -1.327732 -0.348997 10 1 0 0.239690 -1.200267 1.507992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470766 0.000000 3 C 2.478478 1.333426 0.000000 4 C 1.333417 2.478495 3.083636 0.000000 5 H 1.093786 2.165001 3.305933 2.120690 0.000000 6 H 2.164960 1.093773 2.120739 3.305871 2.483518 7 H 3.473573 2.127038 1.080100 4.134296 4.217467 8 H 2.127061 3.473615 4.134322 1.080129 2.497021 9 H 2.129936 2.773150 2.976918 1.081127 3.101531 10 H 2.772991 2.129881 1.081145 2.976723 3.680656 6 7 8 9 10 6 H 0.000000 7 H 2.497077 0.000000 8 H 4.217427 5.196915 0.000000 9 H 3.680697 3.949212 1.805124 0.000000 10 H 3.101528 1.805205 3.949044 2.667947 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 0.719419 -0.543192 0.152326 2 6 0 -0.719452 -0.543203 -0.152309 3 6 0 -1.538428 0.477824 0.102265 4 6 0 1.538418 0.477804 -0.102252 5 1 0 1.085295 -1.470026 0.603413 6 1 0 -1.085237 -1.470006 -0.603506 7 1 0 -2.595803 0.457979 -0.117236 8 1 0 2.595819 0.457950 0.117263 9 1 0 1.213309 1.404335 -0.554669 10 1 0 -1.213120 1.404366 0.554557 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5154303 5.5944179 4.6172767 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 70.6106808756 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: "H:\Exercise 1 TS comp\Butadiene.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=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(RPM6) = 0.464522487110E-01 A.U. after 2 cycles NFock= 1 Conv=0.60D-09 -V/T= 1.0035 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=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.75D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.74D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.84D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 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 -- -1.03431 -0.94201 -0.80282 -0.68312 -0.61423 Alpha occ. eigenvalues -- -0.54481 -0.53673 -0.47186 -0.43499 -0.41331 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01944 0.06359 0.15998 0.19575 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112720 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.112731 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.331118 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.331137 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858768 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858768 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 0.851160 0.000000 0.000000 0.000000 8 H 0.000000 0.851160 0.000000 0.000000 9 H 0.000000 0.000000 0.846222 0.000000 10 H 0.000000 0.000000 0.000000 0.846218 Mulliken charges: 1 1 C -0.112720 2 C -0.112731 3 C -0.331118 4 C -0.331137 5 H 0.141232 6 H 0.141232 7 H 0.148840 8 H 0.148840 9 H 0.153778 10 H 0.153782 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028512 2 C 0.028502 3 C -0.028495 4 C -0.028519 APT charges: 1 1 C -0.085369 2 C -0.085388 3 C -0.427436 4 C -0.427456 5 H 0.149129 6 H 0.149132 7 H 0.195535 8 H 0.195531 9 H 0.168155 10 H 0.168149 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063760 2 C 0.063744 3 C -0.063751 4 C -0.063770 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.1428 Z= -0.0002 Tot= 0.1428 N-N= 7.061068087555D+01 E-N=-1.143417626515D+02 KE=-1.311231879285D+01 Exact polarizability: 50.204 0.000 36.602 -3.205 0.000 11.229 Approx polarizability: 30.368 0.000 29.167 -1.595 0.000 7.190 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 --- -3.4945 -2.2348 -1.3309 0.1679 0.2740 0.5725 Low frequencies --- 77.8784 281.9682 431.3316 Diagonal vibrational polarizability: 1.8277595 2.9979024 5.6195345 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 -- 77.8784 281.9682 431.3316 Red. masses -- 1.6804 2.2349 1.3834 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1996 0.7314 7.4238 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.11 -0.02 -0.08 0.08 0.05 -0.07 0.07 2 6 0.02 0.06 -0.11 0.02 -0.08 -0.08 0.05 0.07 0.07 3 6 -0.07 -0.06 0.08 0.20 0.05 0.02 -0.04 0.02 -0.04 4 6 0.07 -0.06 -0.08 -0.20 0.05 -0.02 -0.04 -0.02 -0.04 5 1 -0.15 0.17 0.44 0.03 0.04 0.24 0.12 -0.16 -0.20 6 1 0.15 0.17 -0.44 -0.03 0.04 -0.24 0.12 0.16 -0.20 7 1 -0.04 -0.05 -0.07 0.22 0.35 -0.07 0.04 0.02 -0.49 8 1 0.04 -0.05 0.07 -0.22 0.35 0.07 0.04 -0.02 -0.49 9 1 0.17 -0.18 -0.39 -0.38 -0.11 -0.22 -0.27 0.07 0.29 10 1 -0.17 -0.18 0.39 0.38 -0.11 0.22 -0.27 -0.07 0.29 4 5 6 A A A Frequencies -- 601.7161 675.2040 915.4160 Red. masses -- 1.7107 1.3262 1.5077 Frc consts -- 0.3649 0.3562 0.7444 IR Inten -- 1.8413 0.5704 5.0029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 0.02 -0.03 0.02 0.11 0.08 -0.01 0.02 2 6 -0.09 -0.14 0.02 0.03 0.02 -0.11 -0.08 -0.01 -0.02 3 6 0.05 -0.03 -0.02 0.02 -0.02 0.00 -0.12 -0.01 -0.03 4 6 0.05 0.03 -0.02 -0.02 -0.02 -0.01 0.12 -0.01 0.03 5 1 0.02 0.12 -0.07 -0.08 -0.01 0.08 -0.02 -0.06 -0.03 6 1 0.02 -0.12 -0.07 0.08 -0.01 -0.08 0.02 -0.06 0.03 7 1 0.11 0.38 -0.29 -0.08 -0.17 0.52 -0.14 0.52 0.16 8 1 0.11 -0.38 -0.29 0.08 -0.17 -0.52 0.14 0.52 -0.16 9 1 0.27 0.24 0.28 -0.15 0.12 0.36 -0.36 -0.16 -0.02 10 1 0.27 -0.24 0.28 0.15 0.12 -0.36 0.36 -0.16 0.02 7 8 9 A A A Frequencies -- 935.3567 972.9856 1038.6977 Red. masses -- 1.1660 1.3853 1.5462 Frc consts -- 0.6010 0.7727 0.9828 IR Inten -- 28.9798 4.7943 38.7581 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.07 0.05 -0.05 -0.11 -0.07 0.08 0.00 2 6 -0.01 -0.02 0.07 -0.05 -0.05 0.11 -0.07 -0.08 0.00 3 6 -0.01 0.00 -0.03 -0.01 0.02 -0.02 0.10 0.03 0.04 4 6 -0.01 0.00 -0.03 0.01 0.02 0.02 0.10 -0.03 0.04 5 1 0.20 -0.19 -0.54 -0.05 0.26 0.60 -0.19 -0.08 -0.20 6 1 0.20 0.19 -0.54 0.05 0.26 -0.60 -0.19 0.08 -0.20 7 1 -0.06 0.03 0.23 -0.03 -0.02 0.08 0.12 -0.42 -0.20 8 1 -0.06 -0.03 0.23 0.03 -0.02 -0.08 0.12 0.42 -0.20 9 1 0.15 -0.05 -0.22 0.00 0.10 0.20 -0.34 -0.20 -0.09 10 1 0.15 0.05 -0.22 0.00 0.10 -0.20 -0.34 0.20 -0.09 10 11 12 A A A Frequencies -- 1045.1565 1046.8518 1136.9010 Red. masses -- 1.3422 1.3380 1.6112 Frc consts -- 0.8638 0.8639 1.2270 IR Inten -- 18.1089 134.7892 0.0668 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 0.01 -0.02 -0.03 0.11 -0.06 0.09 2 6 0.00 0.01 -0.03 0.01 0.02 -0.03 -0.11 -0.06 -0.09 3 6 -0.02 -0.04 0.11 -0.03 -0.05 0.10 -0.02 0.05 0.02 4 6 0.02 -0.04 -0.11 -0.03 0.05 0.10 0.02 0.05 -0.02 5 1 -0.02 0.00 0.02 0.02 -0.02 -0.04 0.61 0.11 0.00 6 1 0.02 0.00 -0.02 0.02 0.02 -0.04 -0.61 0.11 0.00 7 1 0.09 0.18 -0.43 0.07 0.21 -0.41 -0.04 -0.04 0.01 8 1 -0.09 0.18 0.43 0.08 -0.21 -0.42 0.04 -0.04 -0.01 9 1 -0.09 0.19 0.46 0.13 -0.18 -0.46 0.27 0.12 0.00 10 1 0.09 0.20 -0.46 0.13 0.17 -0.46 -0.27 0.12 0.00 13 14 15 A A A Frequencies -- 1259.3696 1285.9780 1328.6452 Red. masses -- 1.1426 1.3861 1.0874 Frc consts -- 1.0677 1.3506 1.1309 IR Inten -- 0.3137 0.2113 10.9221 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.03 -0.09 0.05 -0.03 0.03 0.03 0.00 2 6 -0.04 -0.01 -0.03 0.09 0.05 0.03 0.03 -0.03 0.00 3 6 0.01 0.05 0.03 -0.02 -0.06 -0.02 0.02 -0.03 -0.01 4 6 0.01 -0.05 0.03 0.02 -0.06 0.02 0.02 0.03 -0.01 5 1 0.60 0.28 0.03 0.50 0.29 0.01 -0.14 -0.04 -0.02 6 1 0.60 -0.28 0.03 -0.50 0.29 -0.01 -0.14 0.04 -0.02 7 1 0.00 0.05 0.02 0.01 -0.08 -0.03 -0.03 0.46 0.18 8 1 0.00 -0.05 0.02 -0.01 -0.08 0.03 -0.03 -0.46 0.18 9 1 -0.19 -0.12 0.01 -0.33 -0.16 0.02 -0.46 -0.15 -0.04 10 1 -0.19 0.12 0.01 0.33 -0.16 -0.02 -0.46 0.15 -0.04 16 17 18 A A A Frequencies -- 1350.5257 1778.4485 1789.5066 Red. masses -- 1.2726 8.4044 9.0936 Frc consts -- 1.3676 15.6617 17.1575 IR Inten -- 24.4754 2.3359 0.9392 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.02 0.27 0.33 -0.07 0.38 0.29 -0.05 2 6 0.08 0.00 0.02 0.27 -0.33 -0.07 -0.37 0.28 0.05 3 6 0.03 -0.06 -0.02 -0.24 0.30 0.07 0.24 -0.29 -0.07 4 6 -0.03 -0.06 0.02 -0.24 -0.30 0.07 -0.24 -0.29 0.07 5 1 0.09 0.06 0.00 -0.23 0.06 -0.10 0.01 0.20 -0.09 6 1 -0.09 0.06 0.00 -0.23 -0.06 -0.10 -0.01 0.20 0.09 7 1 -0.02 0.49 0.20 -0.20 -0.03 -0.08 0.19 -0.01 0.02 8 1 0.02 0.49 -0.20 -0.20 0.03 -0.08 -0.19 -0.01 -0.02 9 1 0.42 0.12 0.04 0.11 -0.16 0.10 0.11 -0.18 0.08 10 1 -0.42 0.12 -0.04 0.11 0.16 0.10 -0.11 -0.18 -0.08 19 20 21 A A A Frequencies -- 2721.5701 2723.6109 2746.5408 Red. masses -- 1.0803 1.0833 1.0829 Frc consts -- 4.7144 4.7345 4.8129 IR Inten -- 34.2780 0.0484 73.7363 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.00 0.02 -0.01 0.02 -0.04 0.02 2 6 0.01 0.02 0.01 0.00 0.02 0.01 0.02 0.04 0.02 3 6 -0.04 -0.03 -0.02 -0.04 -0.03 -0.02 0.03 0.02 0.01 4 6 -0.04 0.03 -0.02 0.04 -0.03 0.02 0.03 -0.02 0.01 5 1 -0.13 0.33 -0.16 0.11 -0.29 0.14 -0.19 0.50 -0.24 6 1 -0.13 -0.33 -0.16 -0.12 -0.30 -0.14 -0.19 -0.50 -0.24 7 1 0.38 -0.02 0.07 0.42 -0.02 0.08 -0.29 0.01 -0.05 8 1 0.39 0.02 0.07 -0.42 -0.02 -0.08 -0.30 -0.01 -0.05 9 1 0.11 -0.39 0.18 -0.11 0.38 -0.18 -0.05 0.21 -0.10 10 1 0.11 0.38 0.18 0.11 0.39 0.18 -0.05 -0.21 -0.10 22 23 24 A A A Frequencies -- 2752.6026 2784.5638 2790.5985 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8453 4.8196 4.8380 IR Inten -- 128.3576 140.9362 74.7260 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 0.02 0.01 -0.03 0.04 0.01 -0.03 0.04 0.01 4 6 -0.03 0.02 -0.01 -0.03 -0.04 0.01 0.03 0.04 -0.01 5 1 0.20 -0.52 0.25 -0.01 0.04 -0.02 0.00 -0.02 0.01 6 1 -0.20 -0.53 -0.26 -0.01 -0.04 -0.02 0.00 -0.02 -0.01 7 1 -0.24 0.01 -0.05 0.49 0.01 0.10 0.49 0.01 0.10 8 1 0.24 0.01 0.04 0.49 -0.01 0.10 -0.49 0.01 -0.10 9 1 0.05 -0.20 0.09 -0.15 0.42 -0.21 0.15 -0.43 0.21 10 1 -0.05 -0.20 -0.09 -0.15 -0.42 -0.21 -0.15 -0.43 -0.21 ------------------- - 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 -- 83.88125 322.59678 390.86702 X 0.99998 0.00000 0.00661 Y 0.00000 1.00000 0.00000 Z -0.00661 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03258 0.26849 0.22159 Rotational constants (GHZ): 21.51543 5.59442 4.61728 Zero-point vibrational energy 206184.9 (Joules/Mol) 49.27937 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.05 405.69 620.59 865.73 971.47 (Kelvin) 1317.08 1345.77 1399.91 1494.45 1503.75 1506.18 1635.74 1811.95 1850.23 1911.62 1943.10 2558.79 2574.70 3915.73 3918.66 3951.65 3960.38 4006.36 4015.04 Zero-point correction= 0.078532 (Hartree/Particle) Thermal correction to Energy= 0.083449 Thermal correction to Enthalpy= 0.084393 Thermal correction to Gibbs Free Energy= 0.051313 Sum of electronic and zero-point Energies= 0.124984 Sum of electronic and thermal Energies= 0.129901 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097766 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.168 69.621 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.206 7.864 Vibration 1 0.599 1.964 3.944 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.249779D-23 -23.602444 -54.346636 Total V=0 0.330784D+13 12.519545 28.827318 Vib (Bot) 0.434431D-35 -35.362079 -81.424197 Vib (Bot) 1 0.264528D+01 0.422472 0.972779 Vib (Bot) 2 0.681147D+00 -0.166759 -0.383978 Vib (Bot) 3 0.403536D+00 -0.394118 -0.907491 Vib (Bot) 4 0.247718D+00 -0.606042 -1.395463 Vib (V=0) 0.575320D+01 0.759910 1.749757 Vib (V=0) 1 0.319212D+01 0.504080 1.160686 Vib (V=0) 2 0.134496D+01 0.128710 0.296366 Vib (V=0) 3 0.114253D+01 0.057866 0.133242 Vib (V=0) 4 0.105800D+01 0.024486 0.056381 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368149D+05 4.566023 10.513657 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010294 0.000020627 -0.000001770 2 6 0.000010206 0.000003193 -0.000011652 3 6 -0.000011689 0.000000474 -0.000006332 4 6 -0.000014518 -0.000006106 -0.000008155 5 1 0.000002662 -0.000005753 0.000001847 6 1 0.000003211 0.000000388 0.000008733 7 1 0.000005257 -0.000006345 0.000004427 8 1 0.000003864 -0.000000799 0.000002487 9 1 0.000001060 -0.000005284 0.000002333 10 1 0.000010241 -0.000000395 0.000008082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020627 RMS 0.000007573 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017730 RMS 0.000006180 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 --- 0.00092 0.01926 0.02098 0.02549 0.02713 Eigenvalues --- 0.04660 0.04743 0.08558 0.08610 0.10479 Eigenvalues --- 0.10541 0.10952 0.11245 0.13355 0.14014 Eigenvalues --- 0.26894 0.26927 0.27509 0.27646 0.28096 Eigenvalues --- 0.28164 0.42691 0.77721 0.78884 Angle between quadratic step and forces= 72.74 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019335 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77935 0.00002 0.00000 0.00003 0.00003 2.77938 R2 2.51979 0.00002 0.00000 0.00002 0.00002 2.51982 R3 2.06696 -0.00001 0.00000 -0.00003 -0.00003 2.06692 R4 2.51981 0.00001 0.00000 0.00001 0.00001 2.51982 R5 2.06693 0.00000 0.00000 -0.00001 -0.00001 2.06692 R6 2.04109 0.00001 0.00000 0.00003 0.00003 2.04113 R7 2.04307 0.00000 0.00000 -0.00001 -0.00001 2.04305 R8 2.04115 0.00000 0.00000 -0.00002 -0.00002 2.04113 R9 2.04303 0.00001 0.00000 0.00002 0.00002 2.04305 A1 2.16681 0.00000 0.00000 -0.00002 -0.00002 2.16680 A2 1.99617 0.00000 0.00000 0.00000 0.00000 1.99617 A3 2.12012 0.00000 0.00000 0.00002 0.00002 2.12013 A4 2.16678 0.00000 0.00000 0.00002 0.00002 2.16680 A5 1.99613 0.00000 0.00000 0.00005 0.00005 1.99617 A6 2.12020 -0.00001 0.00000 -0.00007 -0.00007 2.12013 A7 2.15125 0.00000 0.00000 0.00001 0.00001 2.15126 A8 2.15470 0.00001 0.00000 0.00013 0.00013 2.15483 A9 1.97722 -0.00001 0.00000 -0.00014 -0.00014 1.97708 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.15484 0.00000 0.00000 -0.00001 -0.00001 2.15483 A12 1.97707 0.00000 0.00000 0.00001 0.00001 1.97708 D1 -0.77832 0.00000 0.00000 0.00034 0.00034 -0.77798 D2 2.37664 0.00000 0.00000 0.00045 0.00045 2.37710 D3 2.37679 0.00000 0.00000 0.00030 0.00030 2.37710 D4 -0.75143 0.00000 0.00000 0.00041 0.00041 -0.75101 D5 -3.12888 0.00000 0.00000 -0.00005 -0.00005 -3.12893 D6 0.00481 0.00000 0.00000 0.00003 0.00003 0.00484 D7 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00174 D8 3.13196 0.00000 0.00000 0.00007 0.00007 3.13203 D9 -3.12889 0.00000 0.00000 -0.00004 -0.00004 -3.12893 D10 0.00496 0.00000 0.00000 -0.00012 -0.00012 0.00484 D11 -0.00157 0.00000 0.00000 -0.00016 -0.00016 -0.00174 D12 3.13227 -0.00001 0.00000 -0.00024 -0.00024 3.13203 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000545 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-4.543941D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4708 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0938 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3334 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0938 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0801 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0811 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0801 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,4) 124.1493 -DE/DX = 0.0 ! ! A2 A(2,1,5) 114.3724 -DE/DX = 0.0 ! ! A3 A(4,1,5) 121.4737 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.1471 -DE/DX = 0.0 ! ! A5 A(1,2,6) 114.3696 -DE/DX = 0.0 ! ! A6 A(3,2,6) 121.4787 -DE/DX = 0.0 ! ! A7 A(2,3,7) 123.2573 -DE/DX = 0.0 ! ! A8 A(2,3,10) 123.4552 -DE/DX = 0.0 ! ! A9 A(7,3,10) 113.2862 -DE/DX = 0.0 ! ! A10 A(1,4,8) 123.258 -DE/DX = 0.0 ! ! A11 A(1,4,9) 123.4631 -DE/DX = 0.0 ! ! A12 A(8,4,9) 113.2775 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -44.5945 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 136.1716 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 136.1803 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -43.0537 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) -179.2718 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) 0.2757 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) -0.0993 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) 179.4483 -DE/DX = 0.0 ! ! D9 D(1,2,3,7) -179.272 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 0.2842 -DE/DX = 0.0 ! ! D11 D(6,2,3,7) -0.0902 -DE/DX = 0.0 ! ! D12 D(6,2,3,10) 179.4659 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RPM6|ZDO|C4H6|SJ1815|08-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.0772714876,0.6928514189,-0.0318762525|C,0.358 7569051,0.4786926705,0.2028827945|C,0.8545795459,-0.4841111534,0.98082 4878|C,-1.9470635157,-0.2838365378,-0.2917694429|H,-1.3901669603,1.740 1042907,0.0096551327|H,1.0110524706,1.1919810141,-0.3090452149|H,1.912 1256893,-0.6213346519,1.152237605|H,-2.9973683597,-0.1089006347,-0.473 250053|H,-1.6716669376,-1.3277319137,-0.3489970012|H,0.2396896601,-1.2 002669728,1.5079924244||Version=EM64W-G09RevD.01|State=1-A|HF=0.046452 2|RMSD=6.036e-010|RMSF=7.573e-006|ZeroPoint=0.0785317|Thermal=0.083448 6|Dipole=0.010252,0.0533529,-0.014344|DipoleDeriv=0.0420909,-0.0184213 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BOSS'S SUGGESTION. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 13:18:14 2018.