Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13764. 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 23-Jan-2018 ****************************************** %chk=H:\computaional year 3\exercise 1\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 -1.77861 1.61692 0. H -1.42193 2.12131 -0.87365 C -1.26526 2.34287 1.2574 H -1.62032 3.35224 1.25643 H -0.19527 2.34116 1.25838 C -1.26529 0.16498 0. H -1.62227 -0.33952 -0.87346 C 0.27471 0.16496 -0.00054 H 0.63122 -0.75196 -0.42132 H 0.63118 0.98771 -0.58442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.54 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,6) 109.4712 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A10 A(6,8,9) 109.4712 estimate D2E/DX2 ! ! A11 A(6,8,10) 109.4712 estimate D2E/DX2 ! ! A12 A(9,8,10) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 59.8889 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -60.1111 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 179.8889 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 59.8889 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -60.0214 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 59.9786 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 179.9786 estimate D2E/DX2 ! ! D8 D(3,1,6,8) -60.0214 estimate D2E/DX2 ! ! D9 D(1,6,8,9) -155.3488 estimate D2E/DX2 ! ! D10 D(1,6,8,10) -35.3488 estimate D2E/DX2 ! ! D11 D(7,6,8,9) -35.3489 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 84.6511 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 -1.778607 1.616915 0.000000 2 1 0 -1.421934 2.121314 -0.873652 3 6 0 -1.265265 2.342872 1.257405 4 1 0 -1.620321 3.352245 1.256427 5 1 0 -0.195267 2.341165 1.258384 6 6 0 -1.265291 0.164983 0.000000 7 1 0 -1.622272 -0.339524 -0.873463 8 6 0 0.274709 0.164964 -0.000543 9 1 0 0.631215 -0.751960 -0.421320 10 1 0 0.631180 0.987714 -0.584419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.148263 0.000000 4 H 2.148263 2.468154 1.070000 0.000000 5 H 2.148263 2.469539 1.070000 1.747303 0.000000 6 C 1.540000 2.148263 2.514809 3.444313 2.732078 7 H 2.148263 2.468979 3.444314 4.262111 3.710419 8 C 2.514810 2.732804 2.949107 3.915338 2.557660 9 H 3.405338 3.560299 3.999092 4.972801 3.615508 10 H 2.558224 2.363045 2.970736 3.748197 2.431207 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.540000 2.148263 0.000000 9 H 2.148263 2.335111 1.070000 0.000000 10 H 2.148263 2.631188 1.070000 1.747303 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 -0.688324 0.713382 0.232523 2 1 0 -0.614196 0.664492 1.298832 3 6 0 -1.534375 -0.467819 -0.277930 4 1 0 -2.512960 -0.417651 0.151902 5 1 0 -1.067887 -1.388668 0.003718 6 6 0 0.720978 0.639615 -0.383940 7 1 0 1.308702 1.460529 -0.029567 8 6 0 1.391122 -0.685477 0.024273 9 1 0 2.454603 -0.574028 -0.014281 10 1 0 1.095336 -0.942879 1.019841 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2139998 5.8527620 4.7907080 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 69.9172383362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.311174377337 A.U. after 16 cycles NFock= 15 Conv=0.73D-08 -V/T= 1.0245 ********************************************************************** 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 -- -1.00806 -0.89268 -0.78153 -0.67345 -0.57161 Alpha occ. eigenvalues -- -0.52974 -0.49993 -0.49353 -0.44355 -0.34292 Alpha occ. eigenvalues -- -0.31379 Alpha virt. eigenvalues -- -0.03891 -0.01994 0.14296 0.15415 0.16732 Alpha virt. eigenvalues -- 0.20591 0.20701 0.21406 0.21849 0.22973 Alpha virt. eigenvalues -- 0.23473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.189789 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.829306 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280733 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.879584 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.828204 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080163 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.849072 0.000000 0.000000 0.000000 8 C 0.000000 4.348261 0.000000 0.000000 9 H 0.000000 0.000000 0.865530 0.000000 10 H 0.000000 0.000000 0.000000 0.849359 Mulliken charges: 1 1 C -0.189789 2 H 0.170694 3 C -0.280733 4 H 0.120416 5 H 0.171796 6 C -0.080163 7 H 0.150928 8 C -0.348261 9 H 0.134470 10 H 0.150641 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019095 3 C 0.011479 6 C 0.070766 8 C -0.063151 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7368 Y= 0.0393 Z= 2.5886 Tot= 2.6917 N-N= 6.991723833624D+01 E-N=-1.133954631465D+02 KE=-1.271507837027D+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 0.102917466 -0.013297709 0.128899761 2 1 -0.044449089 0.011592332 -0.014400780 3 6 -0.037642367 -0.011308496 -0.148400601 4 1 -0.008622869 0.003040043 0.015642937 5 1 0.000357515 -0.026129826 0.040169417 6 6 0.123067529 0.084498853 -0.042609651 7 1 -0.020339594 -0.034034372 0.022085607 8 6 -0.147908592 -0.020626355 -0.053362766 9 1 0.013019435 -0.007632321 0.019114202 10 1 0.019600567 0.013897851 0.032861874 ------------------------------------------------------------------- Cartesian Forces: Max 0.148400601 RMS 0.060402872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.115287917 RMS 0.036882756 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.03513 0.03513 Eigenvalues --- 0.05087 0.05087 0.11701 0.11701 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.23482 0.23482 Eigenvalues --- 0.28519 0.28519 0.28519 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-1.48745081D-01 EMin= 2.36824168D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.576 Iteration 1 RMS(Cart)= 0.07582589 RMS(Int)= 0.00729829 Iteration 2 RMS(Cart)= 0.00753468 RMS(Int)= 0.00350340 Iteration 3 RMS(Cart)= 0.00001994 RMS(Int)= 0.00350334 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00350334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00241 0.00000 0.00266 0.00266 2.02467 R2 2.91018 -0.10712 0.00000 -0.14209 -0.14209 2.76808 R3 2.91018 -0.03823 0.00000 -0.05071 -0.05071 2.85947 R4 2.02201 0.00571 0.00000 0.00631 0.00631 2.02832 R5 2.02201 0.00044 0.00000 0.00048 0.00048 2.02249 R6 2.02201 0.00480 0.00000 0.00531 0.00531 2.02731 R7 2.91018 -0.11529 0.00000 -0.15293 -0.15293 2.75724 R8 2.02201 0.00336 0.00000 0.00371 0.00371 2.02572 R9 2.02201 -0.00072 0.00000 -0.00079 -0.00079 2.02122 A1 1.91063 0.01474 0.00000 0.05086 0.04794 1.95857 A2 1.91063 0.00667 0.00000 0.03337 0.02995 1.94058 A3 1.91063 0.02354 0.00000 0.04542 0.04307 1.95370 A4 1.91063 0.02301 0.00000 0.05663 0.05130 1.96193 A5 1.91063 0.04666 0.00000 0.10073 0.09554 2.00617 A6 1.91063 0.00558 0.00000 0.03788 0.02966 1.94029 A7 1.91063 0.00867 0.00000 0.04100 0.03691 1.94755 A8 1.91063 0.03439 0.00000 0.06249 0.05945 1.97009 A9 1.91063 0.00888 0.00000 0.04146 0.03739 1.94802 A10 1.91063 0.02761 0.00000 0.06517 0.05964 1.97028 A11 1.91063 0.04463 0.00000 0.09690 0.09148 2.00212 A12 1.91063 0.00420 0.00000 0.03524 0.02671 1.93734 D1 1.04526 -0.00475 0.00000 -0.03072 -0.02880 1.01646 D2 -1.04914 -0.05425 0.00000 -0.17347 -0.17733 -1.22646 D3 3.13965 0.02686 0.00000 0.06912 0.07298 -3.07055 D4 1.04526 -0.02264 0.00000 -0.07363 -0.07555 0.96971 D5 -1.04757 -0.00113 0.00000 -0.00478 -0.00519 -1.05276 D6 1.04682 0.03612 0.00000 0.10938 0.11083 1.15765 D7 3.14122 -0.03769 0.00000 -0.11532 -0.11678 3.02444 D8 -1.04757 -0.00043 0.00000 -0.00117 -0.00076 -1.04833 D9 -2.71135 -0.03644 0.00000 -0.10220 -0.10613 -2.81748 D10 -0.61695 0.01294 0.00000 0.04021 0.04225 -0.57470 D11 -0.61695 0.00068 0.00000 0.01168 0.00963 -0.60732 D12 1.47744 0.05006 0.00000 0.15408 0.15802 1.63546 Item Value Threshold Converged? Maximum Force 0.115288 0.000450 NO RMS Force 0.036883 0.000300 NO Maximum Displacement 0.174269 0.001800 NO RMS Displacement 0.073654 0.001200 NO Predicted change in Energy=-7.540815D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.729825 1.630296 0.016745 2 1 0 -1.506703 2.154278 -0.890763 3 6 0 -1.257876 2.349833 1.202151 4 1 0 -1.679682 3.333867 1.278423 5 1 0 -0.194583 2.374774 1.321454 6 6 0 -1.207006 0.211041 -0.028520 7 1 0 -1.646206 -0.345881 -0.833417 8 6 0 0.250166 0.144094 -0.061001 9 1 0 0.616461 -0.802350 -0.406226 10 1 0 0.723399 0.950735 -0.580026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071407 0.000000 3 C 1.464807 2.116707 0.000000 4 H 2.120496 2.475222 1.073341 0.000000 5 H 2.147901 2.581507 1.070255 1.768397 0.000000 6 C 1.513166 2.146964 2.468111 3.418124 2.743933 7 H 2.152915 2.504705 3.400179 4.242822 3.762000 8 C 2.476934 2.795699 2.955508 3.961442 2.661751 9 H 3.406131 3.672091 4.004532 5.021814 3.706318 10 H 2.614621 2.553121 3.009831 3.861082 2.546803 6 7 8 9 10 6 C 0.000000 7 H 1.072809 0.000000 8 C 1.459071 2.105453 0.000000 9 H 2.120060 2.347450 1.071965 0.000000 10 H 2.139572 2.713015 1.069582 1.764922 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 -0.694170 0.665933 0.209264 2 1 0 -0.681273 0.749136 1.277358 3 6 0 -1.523348 -0.451130 -0.249311 4 1 0 -2.539647 -0.371208 0.086560 5 1 0 -1.124191 -1.423011 -0.045434 6 6 0 0.709766 0.595046 -0.350745 7 1 0 1.276684 1.472614 -0.107031 8 6 0 1.413409 -0.623599 0.034844 9 1 0 2.476445 -0.544881 -0.078590 10 1 0 1.158033 -1.000154 1.002828 --------------------------------------------------------------------- Rotational constants (GHZ): 17.9047587 5.8456498 4.8615057 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 70.3879799462 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:\computaional year 3\exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.003908 0.000384 -0.004100 Ang= 0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.233328730157 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 1.0182 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 0.088854511 -0.004579778 0.098176420 2 1 -0.045031454 0.007561164 -0.012224499 3 6 -0.029669711 -0.000667913 -0.115907687 4 1 -0.004793745 0.003190983 0.011608648 5 1 -0.002735791 -0.025458202 0.036979046 6 6 0.097001056 0.059373323 -0.043861833 7 1 -0.020949048 -0.029607816 0.023361845 8 6 -0.111086847 -0.015329205 -0.044729312 9 1 0.011139361 -0.006055998 0.014778809 10 1 0.017271668 0.011573442 0.031818563 ------------------------------------------------------------------- Cartesian Forces: Max 0.115907687 RMS 0.048102255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082159627 RMS 0.028836017 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= -7.78D-02 DEPred=-7.54D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.36D-01 DXNew= 5.0454D-01 1.3085D+00 Trust test= 1.03D+00 RLast= 4.36D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.579 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.12282181 RMS(Int)= 0.04560630 Iteration 2 RMS(Cart)= 0.04680804 RMS(Int)= 0.01934096 Iteration 3 RMS(Cart)= 0.00156262 RMS(Int)= 0.01931089 Iteration 4 RMS(Cart)= 0.00002853 RMS(Int)= 0.01931087 Iteration 5 RMS(Cart)= 0.00000099 RMS(Int)= 0.01931087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02467 0.00467 0.00532 0.00000 0.00532 2.02998 R2 2.76808 -0.07773 -0.28419 0.00000 -0.28419 2.48390 R3 2.85947 -0.02045 -0.10142 0.00000 -0.10142 2.75805 R4 2.02832 0.00563 0.01263 0.00000 0.01263 2.04095 R5 2.02249 0.00081 0.00096 0.00000 0.00096 2.02345 R6 2.02731 0.00642 0.01061 0.00000 0.01061 2.03793 R7 2.75724 -0.08216 -0.30587 0.00000 -0.30587 2.45137 R8 2.02572 0.00439 0.00743 0.00000 0.00743 2.03315 R9 2.02122 0.00093 -0.00158 0.00000 -0.00158 2.01964 A1 1.95857 0.01376 0.09588 0.00000 0.07935 2.03792 A2 1.94058 0.00211 0.05990 0.00000 0.04079 1.98137 A3 1.95370 0.01860 0.08614 0.00000 0.07080 2.02451 A4 1.96193 0.01571 0.10259 0.00000 0.06567 2.02760 A5 2.00617 0.03590 0.19108 0.00000 0.15517 2.16134 A6 1.94029 -0.00036 0.05931 0.00000 0.01686 1.95715 A7 1.94755 0.00260 0.07382 0.00000 0.05130 1.99885 A8 1.97009 0.02578 0.11891 0.00000 0.09954 2.06963 A9 1.94802 0.00913 0.07477 0.00000 0.05232 2.00034 A10 1.97028 0.01972 0.11929 0.00000 0.08154 2.05182 A11 2.00212 0.03390 0.18296 0.00000 0.14596 2.14808 A12 1.93734 -0.00135 0.05342 0.00000 0.00995 1.94730 D1 1.01646 -0.00603 -0.05760 0.00000 -0.05271 0.96375 D2 -1.22646 -0.05222 -0.35465 0.00000 -0.36857 -1.59504 D3 -3.07055 0.02246 0.14596 0.00000 0.15988 -2.91068 D4 0.96971 -0.02372 -0.15110 0.00000 -0.15598 0.81373 D5 -1.05276 -0.00096 -0.01038 0.00000 -0.01239 -1.06515 D6 1.15765 0.03433 0.22166 0.00000 0.22661 1.38426 D7 3.02444 -0.03539 -0.23356 0.00000 -0.23850 2.78594 D8 -1.04833 -0.00011 -0.00152 0.00000 0.00049 -1.04784 D9 -2.81748 -0.03133 -0.21227 0.00000 -0.22540 -3.04288 D10 -0.57470 0.01567 0.08450 0.00000 0.09049 -0.48422 D11 -0.60732 0.00049 0.01926 0.00000 0.01328 -0.59404 D12 1.63546 0.04749 0.31604 0.00000 0.32917 1.96463 Item Value Threshold Converged? Maximum Force 0.082160 0.000450 NO RMS Force 0.028836 0.000300 NO Maximum Displacement 0.274073 0.001800 NO RMS Displacement 0.130493 0.001200 NO Predicted change in Energy=-1.063198D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.618369 1.664536 0.031135 2 1 0 -1.651736 2.196509 -0.901517 3 6 0 -1.223990 2.342846 1.085680 4 1 0 -1.770364 3.249313 1.300720 5 1 0 -0.205777 2.398357 1.412325 6 6 0 -1.093051 0.308279 -0.090290 7 1 0 -1.667419 -0.338239 -0.734588 8 6 0 0.191527 0.144892 -0.167248 9 1 0 0.556684 -0.850564 -0.349677 10 1 0 0.850643 0.884759 -0.567721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074220 0.000000 3 C 1.314421 2.037972 0.000000 4 H 2.036287 2.443833 1.080023 0.000000 5 H 2.107508 2.735947 1.070765 1.784521 0.000000 6 C 1.459499 2.129702 2.353617 3.323153 2.722781 7 H 2.144725 2.540287 3.270813 4.125967 3.772875 8 C 2.371581 2.854102 2.899055 3.954918 2.780469 9 H 3.346879 3.803458 3.927966 4.994793 3.773789 10 H 2.657574 2.844996 3.027186 3.993979 2.706951 6 7 8 9 10 6 C 0.000000 7 H 1.078426 0.000000 8 C 1.297212 2.002740 0.000000 9 H 2.032689 2.314577 1.075896 0.000000 10 H 2.082838 2.804318 1.068745 1.773499 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 -0.693682 0.572893 0.176205 2 1 0 -0.789581 0.909076 1.191947 3 6 0 -1.473253 -0.417997 -0.195424 4 1 0 -2.533147 -0.271006 -0.048901 5 1 0 -1.196514 -1.450429 -0.131890 6 6 0 0.688535 0.508086 -0.287922 7 1 0 1.208275 1.452970 -0.279722 8 6 0 1.413030 -0.510037 0.060345 9 1 0 2.453891 -0.496664 -0.211648 10 1 0 1.249301 -1.061616 0.960994 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8781170 6.0548792 5.1623417 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 71.8532086510 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:\computaional year 3\exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.010832 0.000893 -0.005929 Ang= 1.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.149987279534 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 1.0114 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 0.027109046 -0.023185148 -0.020106945 2 1 -0.044250560 0.001880923 -0.011512238 3 6 0.003910507 0.063127314 0.013467384 4 1 0.001345266 0.009554011 0.006483778 5 1 -0.003481608 -0.023133473 0.030812108 6 6 -0.045770735 0.020517058 -0.039386115 7 1 -0.024895853 -0.022898284 0.022484234 8 6 0.058331321 -0.029272365 -0.033053886 9 1 0.011642078 -0.007267317 0.004765906 10 1 0.016060537 0.010677282 0.026045776 ------------------------------------------------------------------- Cartesian Forces: Max 0.063127314 RMS 0.027027551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088586486 RMS 0.025969874 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. Eigenvalues --- 0.00233 0.00237 0.00237 0.01382 0.01394 Eigenvalues --- 0.01543 0.01832 0.13610 0.13998 0.15284 Eigenvalues --- 0.16000 0.16000 0.16008 0.21962 0.22634 Eigenvalues --- 0.28445 0.28528 0.36534 0.37226 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.52309 RFO step: Lambda=-9.56079803D-02 EMin= 2.32756739D-03 Quartic linear search produced a step of 0.08120. Iteration 1 RMS(Cart)= 0.14566373 RMS(Int)= 0.04898370 Iteration 2 RMS(Cart)= 0.03580840 RMS(Int)= 0.01048369 Iteration 3 RMS(Cart)= 0.00205784 RMS(Int)= 0.01033153 Iteration 4 RMS(Cart)= 0.00000779 RMS(Int)= 0.01033153 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.01033153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02998 0.01230 0.00043 0.02190 0.02233 2.05231 R2 2.48390 0.06683 -0.02308 0.14148 0.11840 2.60230 R3 2.75805 0.03337 -0.00824 0.07645 0.06822 2.82627 R4 2.04095 0.00863 0.00103 0.01452 0.01555 2.05650 R5 2.02345 0.00489 0.00008 0.00822 0.00830 2.03175 R6 2.03793 0.01355 0.00086 0.02369 0.02455 2.06248 R7 2.45137 0.08859 -0.02484 0.18668 0.16184 2.61322 R8 2.03315 0.00987 0.00060 0.01711 0.01772 2.05086 R9 2.01964 0.00754 -0.00013 0.01335 0.01322 2.03286 A1 2.03792 0.01102 0.00644 0.08157 0.07700 2.11491 A2 1.98137 -0.00677 0.00331 0.01557 0.00524 1.98661 A3 2.02451 0.01592 0.00575 0.06265 0.05664 2.08114 A4 2.02760 0.00910 0.00533 0.05954 0.04561 2.07321 A5 2.16134 0.01592 0.01260 0.08241 0.07587 2.23721 A6 1.95715 -0.00714 0.00137 0.00930 -0.00905 1.94810 A7 1.99885 -0.00959 0.00417 0.00571 -0.00423 1.99462 A8 2.06963 0.01840 0.00808 0.06732 0.06311 2.13274 A9 2.00034 0.01033 0.00425 0.07986 0.07241 2.07275 A10 2.05182 0.01098 0.00662 0.06719 0.05299 2.10481 A11 2.14808 0.01514 0.01185 0.08091 0.07202 2.22010 A12 1.94730 -0.00742 0.00081 0.01007 -0.01039 1.93691 D1 0.96375 -0.01198 -0.00428 -0.11673 -0.12275 0.84100 D2 -1.59504 -0.04415 -0.02993 -0.41204 -0.44743 -2.04247 D3 -2.91068 0.01129 0.01298 0.09622 0.11467 -2.79601 D4 0.81373 -0.02088 -0.01267 -0.19909 -0.21002 0.60371 D5 -1.06515 -0.00094 -0.00101 -0.01019 -0.01100 -1.07615 D6 1.38426 0.02926 0.01840 0.23260 0.24851 1.63277 D7 2.78594 -0.03044 -0.01937 -0.24285 -0.25973 2.52620 D8 -1.04784 -0.00024 0.00004 -0.00007 -0.00022 -1.04806 D9 -3.04288 -0.01869 -0.01830 -0.17072 -0.19457 3.04573 D10 -0.48422 0.01541 0.00735 0.14152 0.14704 -0.33717 D11 -0.59404 0.00398 0.00108 0.04415 0.04705 -0.54699 D12 1.96463 0.03808 0.02673 0.35638 0.38866 2.35329 Item Value Threshold Converged? Maximum Force 0.088586 0.000450 NO RMS Force 0.025970 0.000300 NO Maximum Displacement 0.402620 0.001800 NO RMS Displacement 0.168352 0.001200 NO Predicted change in Energy=-8.252301D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.597178 1.725527 -0.023147 2 1 0 -1.864722 2.213989 -0.955508 3 6 0 -1.214726 2.455693 1.079998 4 1 0 -1.822978 3.305968 1.382249 5 1 0 -0.266531 2.446890 1.586760 6 6 0 -1.071087 0.336490 -0.198124 7 1 0 -1.780575 -0.358493 -0.650689 8 6 0 0.281536 0.068606 -0.302694 9 1 0 0.640708 -0.954829 -0.339963 10 1 0 1.063700 0.760848 -0.560063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086035 0.000000 3 C 1.377077 2.150396 0.000000 4 H 2.126950 2.580556 1.088252 0.000000 5 H 2.209703 3.011907 1.075155 1.789515 0.000000 6 C 1.495598 2.174509 2.478962 3.446842 2.878700 7 H 2.184166 2.591845 3.351881 4.190812 3.894699 8 C 2.520537 3.104072 3.138284 4.212900 3.086528 9 H 3.506112 4.086256 4.134077 5.214418 4.013358 10 H 2.880826 3.292969 3.279257 4.310814 3.036627 6 7 8 9 10 6 C 0.000000 7 H 1.091416 0.000000 8 C 1.382855 2.134436 0.000000 9 H 2.148922 2.512923 1.085271 0.000000 10 H 2.206444 3.057947 1.075741 1.780706 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 -0.728455 0.566735 0.191880 2 1 0 -0.885139 1.137644 1.102367 3 6 0 -1.569718 -0.466803 -0.155133 4 1 0 -2.644839 -0.302442 -0.117830 5 1 0 -1.331959 -1.509830 -0.262485 6 6 0 0.696025 0.533254 -0.262596 7 1 0 1.112731 1.512260 -0.505688 8 6 0 1.558757 -0.487672 0.091931 9 1 0 2.560396 -0.533658 -0.323298 10 1 0 1.449160 -1.177060 0.910436 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5824355 5.3388713 4.5567071 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 69.9700734776 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:\computaional year 3\exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 0.010164 -0.004380 -0.008677 Ang= 1.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.958913521529E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 1.0074 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 0.057787918 0.002665118 0.031336817 2 1 -0.028402629 -0.003706183 0.007303522 3 6 -0.020613410 0.001576084 -0.043078234 4 1 0.005177574 0.002795725 -0.004189781 5 1 -0.008739925 -0.020778526 0.011172025 6 6 0.055266580 0.019482155 -0.032829328 7 1 -0.003841163 -0.006532033 0.021401507 8 6 -0.051926211 -0.003152579 -0.007483736 9 1 -0.002139730 0.001779764 -0.001379033 10 1 -0.002569003 0.005870475 0.017746240 ------------------------------------------------------------------- Cartesian Forces: Max 0.057787918 RMS 0.023327853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056939858 RMS 0.015221239 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 DE= -5.41D-02 DEPred=-8.25D-02 R= 6.56D-01 TightC=F SS= 1.41D+00 RLast= 8.34D-01 DXNew= 8.4853D-01 2.5024D+00 Trust test= 6.56D-01 RLast= 8.34D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00247 0.00415 0.00539 Eigenvalues --- 0.00728 0.02393 0.14426 0.15057 0.15762 Eigenvalues --- 0.16000 0.16000 0.16029 0.21550 0.22254 Eigenvalues --- 0.28443 0.28504 0.36497 0.37219 0.37226 Eigenvalues --- 0.37230 0.37230 0.37230 0.65310 RFO step: Lambda=-6.09919451D-02 EMin= 2.36754772D-03 Quartic linear search produced a step of 0.30089. Iteration 1 RMS(Cart)= 0.08535369 RMS(Int)= 0.07140199 Iteration 2 RMS(Cart)= 0.04626690 RMS(Int)= 0.01317759 Iteration 3 RMS(Cart)= 0.00952398 RMS(Int)= 0.00829013 Iteration 4 RMS(Cart)= 0.00013227 RMS(Int)= 0.00828864 Iteration 5 RMS(Cart)= 0.00000076 RMS(Int)= 0.00828864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05231 -0.00094 0.00672 -0.01014 -0.00342 2.04888 R2 2.60230 -0.04433 0.03563 -0.13507 -0.09945 2.50285 R3 2.82627 -0.01774 0.02053 -0.06684 -0.04631 2.77996 R4 2.05650 -0.00187 0.00468 -0.00940 -0.00472 2.05178 R5 2.03175 -0.00227 0.00250 -0.00748 -0.00499 2.02676 R6 2.06248 -0.00222 0.00739 -0.01359 -0.00620 2.05628 R7 2.61322 -0.05694 0.04870 -0.17943 -0.13073 2.48248 R8 2.05086 -0.00234 0.00533 -0.01130 -0.00597 2.04490 R9 2.03286 -0.00234 0.00398 -0.00963 -0.00565 2.02721 A1 2.11491 0.00417 0.02317 0.03315 0.04277 2.15769 A2 1.98661 0.00029 0.00158 0.03611 0.02339 2.01000 A3 2.08114 0.00132 0.01704 0.01089 0.01411 2.09525 A4 2.07321 0.00417 0.01372 0.02403 0.02440 2.09761 A5 2.23721 -0.00493 0.02283 -0.03217 -0.02270 2.21450 A6 1.94810 0.00315 -0.00272 0.03905 0.02296 1.97106 A7 1.99462 -0.00123 -0.00127 0.02637 0.01189 2.00651 A8 2.13274 0.00086 0.01899 0.00390 0.01015 2.14289 A9 2.07275 0.00528 0.02179 0.03658 0.04596 2.11872 A10 2.10481 0.00191 0.01594 0.01092 0.01261 2.11742 A11 2.22010 -0.00452 0.02167 -0.02817 -0.02075 2.19934 A12 1.93691 0.00473 -0.00312 0.04654 0.02916 1.96607 D1 0.84100 -0.01325 -0.03693 -0.24758 -0.28662 0.55438 D2 -2.04247 -0.02615 -0.13463 -0.41298 -0.54967 -2.59214 D3 -2.79601 0.00012 0.03450 -0.05319 -0.01662 -2.81263 D4 0.60371 -0.01277 -0.06319 -0.21859 -0.27967 0.32404 D5 -1.07615 0.00024 -0.00331 0.00503 0.00231 -1.07384 D6 1.63277 0.01360 0.07477 0.17907 0.25145 1.88422 D7 2.52620 -0.01324 -0.07815 -0.17559 -0.25135 2.27485 D8 -1.04806 0.00013 -0.00007 -0.00155 -0.00221 -1.05027 D9 3.04573 -0.00439 -0.05854 -0.02757 -0.08834 2.95739 D10 -0.33717 0.00813 0.04424 0.14196 0.18365 -0.15352 D11 -0.54699 0.00796 0.01416 0.15102 0.16773 -0.37926 D12 2.35329 0.02047 0.11694 0.32055 0.43972 2.79301 Item Value Threshold Converged? Maximum Force 0.056940 0.000450 NO RMS Force 0.015221 0.000300 NO Maximum Displacement 0.366788 0.001800 NO RMS Displacement 0.127408 0.001200 NO Predicted change in Energy=-4.660804D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520699 1.755668 -0.074662 2 1 0 -2.005243 2.195215 -0.939275 3 6 0 -1.166134 2.447110 0.997890 4 1 0 -1.748021 3.309602 1.308335 5 1 0 -0.330778 2.252794 1.641871 6 6 0 -1.018218 0.386615 -0.267831 7 1 0 -1.780121 -0.352946 -0.505714 8 6 0 0.261529 0.105412 -0.362240 9 1 0 0.616419 -0.916480 -0.334684 10 1 0 1.059413 0.817697 -0.444870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084223 0.000000 3 C 1.324453 2.126068 0.000000 4 H 2.092622 2.521860 1.085753 0.000000 5 H 2.146982 3.077250 1.072516 1.799074 0.000000 6 C 1.471092 2.167046 2.422720 3.400113 2.757202 7 H 2.167801 2.594567 3.236993 4.087305 3.674589 8 C 2.445891 3.136638 3.061327 4.134724 2.996421 9 H 3.431510 4.113549 4.033236 5.113693 3.853343 10 H 2.770167 3.396190 3.112813 4.143067 2.889053 6 7 8 9 10 6 C 0.000000 7 H 1.088134 0.000000 8 C 1.313674 2.097382 0.000000 9 H 2.091545 2.467838 1.082114 0.000000 10 H 2.129254 3.071980 1.072752 1.793253 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 -0.714694 0.531610 0.198322 2 1 0 -0.961228 1.285556 0.937461 3 6 0 -1.522199 -0.465662 -0.129643 4 1 0 -2.598904 -0.329875 -0.096066 5 1 0 -1.234670 -1.448876 -0.447306 6 6 0 0.693225 0.509978 -0.227593 7 1 0 1.042786 1.423325 -0.704709 8 6 0 1.528416 -0.440739 0.125014 9 1 0 2.505478 -0.529001 -0.331639 10 1 0 1.338046 -1.212246 0.845661 --------------------------------------------------------------------- Rotational constants (GHZ): 21.9382777 5.6062232 4.7963316 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 70.9156697855 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:\computaional year 3\exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.010480 0.003428 -0.003026 Ang= 1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.609223667826E-01 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 1.0046 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 0.015320500 -0.006759777 -0.013202523 2 1 -0.016367519 -0.002163908 0.003980111 3 6 -0.008949784 0.018555283 0.010179948 4 1 0.006891596 0.006172273 -0.002571174 5 1 -0.003593100 -0.009447190 0.006507213 6 6 -0.019114367 0.010525449 -0.017551631 7 1 -0.004706904 -0.003596734 0.010589353 8 6 0.025822355 -0.015869311 0.002267412 9 1 0.002525430 -0.001458315 -0.006275737 10 1 0.002171793 0.004042231 0.006077029 ------------------------------------------------------------------- Cartesian Forces: Max 0.025822355 RMS 0.010753214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032426546 RMS 0.008280157 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= -3.50D-02 DEPred=-4.66D-02 R= 7.50D-01 TightC=F SS= 1.41D+00 RLast= 9.43D-01 DXNew= 1.4270D+00 2.8294D+00 Trust test= 7.50D-01 RLast= 9.43D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.00251 0.00311 Eigenvalues --- 0.00330 0.03515 0.14418 0.15794 0.15940 Eigenvalues --- 0.15999 0.16001 0.16133 0.21342 0.22056 Eigenvalues --- 0.28470 0.28500 0.36351 0.37215 0.37229 Eigenvalues --- 0.37230 0.37230 0.37233 0.75802 RFO step: Lambda=-2.08762497D-02 EMin= 2.36148111D-03 Quartic linear search produced a step of 0.26905. Iteration 1 RMS(Cart)= 0.09676473 RMS(Int)= 0.06985616 Iteration 2 RMS(Cart)= 0.06239309 RMS(Int)= 0.00945976 Iteration 3 RMS(Cart)= 0.00699439 RMS(Int)= 0.00339414 Iteration 4 RMS(Cart)= 0.00010596 RMS(Int)= 0.00339262 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00339262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04888 0.00326 -0.00092 0.00755 0.00662 2.05551 R2 2.50285 0.01790 -0.02676 0.03852 0.01176 2.51462 R3 2.77996 0.00885 -0.01246 0.02397 0.01151 2.79147 R4 2.05178 0.00047 -0.00127 0.00099 -0.00028 2.05150 R5 2.02676 0.00282 -0.00134 0.00755 0.00621 2.03297 R6 2.05628 0.00343 -0.00167 0.00843 0.00676 2.06304 R7 2.48248 0.03243 -0.03517 0.08616 0.05098 2.53347 R8 2.04490 0.00205 -0.00161 0.00511 0.00350 2.04840 R9 2.02721 0.00383 -0.00152 0.00994 0.00842 2.03563 A1 2.15769 -0.00283 0.01151 -0.01336 -0.00844 2.14925 A2 2.01000 -0.00270 0.00629 -0.00087 -0.00116 2.00884 A3 2.09525 0.00677 0.00380 0.03123 0.02846 2.12371 A4 2.09761 0.00630 0.00657 0.03184 0.03464 2.13225 A5 2.21450 -0.00609 -0.00611 -0.03155 -0.04142 2.17308 A6 1.97106 -0.00022 0.00618 0.00037 0.00277 1.97383 A7 2.00651 -0.00496 0.00320 -0.01564 -0.01694 1.98958 A8 2.14289 0.00500 0.00273 0.02196 0.02025 2.16314 A9 2.11872 0.00082 0.01237 0.00154 0.00952 2.12824 A10 2.11742 0.00465 0.00339 0.02568 0.02218 2.13960 A11 2.19934 -0.00413 -0.00558 -0.01880 -0.03128 2.16807 A12 1.96607 -0.00052 0.00785 -0.00084 0.00004 1.96611 D1 0.55438 -0.01125 -0.07712 -0.41989 -0.49690 0.05748 D2 -2.59214 -0.01240 -0.14789 -0.24087 -0.38895 -2.98109 D3 -2.81263 -0.00480 -0.00447 -0.32644 -0.33072 3.13983 D4 0.32404 -0.00595 -0.07525 -0.14742 -0.22277 0.10127 D5 -1.07384 0.00029 0.00062 0.02583 0.02724 -1.04661 D6 1.88422 0.00554 0.06765 0.07305 0.14016 2.02438 D7 2.27485 -0.00549 -0.06763 -0.05802 -0.12510 2.14975 D8 -1.05027 -0.00025 -0.00059 -0.01080 -0.01218 -1.06245 D9 2.95739 0.00283 -0.02377 0.28293 0.25800 -3.06780 D10 -0.15352 0.00268 0.04941 0.02032 0.06939 -0.08413 D11 -0.37926 0.00785 0.04513 0.33157 0.37703 -0.00223 D12 2.79301 0.00770 0.11831 0.06895 0.18842 2.98144 Item Value Threshold Converged? Maximum Force 0.032427 0.000450 NO RMS Force 0.008280 0.000300 NO Maximum Displacement 0.425999 0.001800 NO RMS Displacement 0.156466 0.001200 NO Predicted change in Energy=-1.960686D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513582 1.755297 -0.072846 2 1 0 -2.107900 2.145676 -0.895977 3 6 0 -1.210329 2.469403 1.008262 4 1 0 -1.584744 3.477184 1.159037 5 1 0 -0.512550 2.160656 1.766633 6 6 0 -0.996229 0.385512 -0.268030 7 1 0 -1.774347 -0.366678 -0.411492 8 6 0 0.307097 0.082275 -0.350094 9 1 0 0.661134 -0.920489 -0.560113 10 1 0 1.099596 0.811853 -0.356561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087728 0.000000 3 C 1.330678 2.129919 0.000000 4 H 2.118371 2.503935 1.085607 0.000000 5 H 2.133088 3.104007 1.075801 1.803336 0.000000 6 C 1.477180 2.174467 2.453031 3.455620 2.743162 7 H 2.164592 2.580292 3.221362 4.156656 3.567041 8 C 2.488120 3.223014 3.137849 4.169167 3.077665 9 H 3.482334 4.145084 4.177744 5.228669 4.035435 10 H 2.792719 3.515406 3.153722 4.075133 2.987681 6 7 8 9 10 6 C 0.000000 7 H 1.091713 0.000000 8 C 1.340652 2.130196 0.000000 9 H 2.130213 2.502071 1.083967 0.000000 10 H 2.140581 3.106686 1.077210 1.798525 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 -0.719290 0.520583 0.205533 2 1 0 -0.999979 1.346821 0.854916 3 6 0 -1.559611 -0.452047 -0.138786 4 1 0 -2.600776 -0.452117 0.168650 5 1 0 -1.273358 -1.348847 -0.659514 6 6 0 0.696105 0.508672 -0.217049 7 1 0 1.000667 1.396972 -0.773828 8 6 0 1.568033 -0.454370 0.114072 9 1 0 2.617881 -0.408016 -0.151738 10 1 0 1.344139 -1.271844 0.778893 --------------------------------------------------------------------- Rotational constants (GHZ): 22.1603584 5.3870916 4.6439343 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 70.5062711459 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:\computaional year 3\exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.005840 -0.000793 -0.001875 Ang= -0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.483965109481E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-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 0.008956303 -0.006248690 0.001138645 2 1 -0.004444138 -0.000996921 0.000892785 3 6 0.001004422 0.011196701 -0.003971638 4 1 -0.000137846 -0.001984923 0.001416586 5 1 -0.002181292 -0.003433280 0.003499961 6 6 0.008750495 0.000690852 -0.005555767 7 1 0.000119498 -0.001371352 0.003314023 8 6 -0.011807645 0.000057233 -0.009863060 9 1 -0.000547580 0.000923704 0.003544196 10 1 0.000287783 0.001166676 0.005584270 ------------------------------------------------------------------- Cartesian Forces: Max 0.011807645 RMS 0.004908658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012172265 RMS 0.003232863 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= -1.25D-02 DEPred=-1.96D-02 R= 6.39D-01 TightC=F SS= 1.41D+00 RLast= 9.23D-01 DXNew= 2.4000D+00 2.7684D+00 Trust test= 6.39D-01 RLast= 9.23D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00245 0.00250 0.00287 Eigenvalues --- 0.01904 0.02047 0.14246 0.15533 0.15981 Eigenvalues --- 0.16000 0.16011 0.16020 0.20975 0.22007 Eigenvalues --- 0.28500 0.29243 0.36337 0.37155 0.37219 Eigenvalues --- 0.37230 0.37230 0.37242 0.67908 RFO step: Lambda=-5.82463216D-03 EMin= 2.36742988D-03 Quartic linear search produced a step of 0.09336. Iteration 1 RMS(Cart)= 0.05467410 RMS(Int)= 0.02174005 Iteration 2 RMS(Cart)= 0.01901516 RMS(Int)= 0.00611456 Iteration 3 RMS(Cart)= 0.00062981 RMS(Int)= 0.00608067 Iteration 4 RMS(Cart)= 0.00000354 RMS(Int)= 0.00608067 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00608067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05551 0.00139 0.00062 0.00558 0.00620 2.06171 R2 2.51462 0.00357 0.00110 0.02273 0.02382 2.53844 R3 2.79147 -0.00209 0.00107 -0.00352 -0.00245 2.78902 R4 2.05150 -0.00160 -0.00003 -0.00782 -0.00784 2.04366 R5 2.03297 0.00204 0.00058 0.00889 0.00947 2.04244 R6 2.06304 0.00042 0.00063 0.00204 0.00267 2.06571 R7 2.53347 -0.01217 0.00476 -0.01257 -0.00781 2.52566 R8 2.04840 -0.00172 0.00033 -0.00543 -0.00511 2.04329 R9 2.03563 0.00097 0.00079 0.00699 0.00777 2.04340 A1 2.14925 -0.00245 -0.00079 -0.02398 -0.02537 2.12388 A2 2.00884 -0.00244 -0.00011 -0.01070 -0.01141 1.99743 A3 2.12371 0.00501 0.00266 0.03601 0.03807 2.16178 A4 2.13225 0.00214 0.00323 0.04625 0.04359 2.17584 A5 2.17308 -0.00166 -0.00387 -0.04806 -0.05782 2.11526 A6 1.97383 -0.00006 0.00026 0.01925 0.01358 1.98741 A7 1.98958 0.00103 -0.00158 -0.00352 -0.00531 1.98427 A8 2.16314 -0.00068 0.00189 0.00059 0.00228 2.16542 A9 2.12824 -0.00021 0.00089 0.00302 0.00371 2.13195 A10 2.13960 0.00095 0.00207 0.03705 0.02010 2.15970 A11 2.16807 -0.00112 -0.00292 -0.02522 -0.04718 2.12088 A12 1.96611 0.00104 0.00000 0.03628 0.01684 1.98295 D1 0.05748 0.00005 -0.04639 0.02551 -0.02099 0.03648 D2 -2.98109 -0.00537 -0.03631 -0.19834 -0.23426 3.06783 D3 3.13983 0.00257 -0.03088 0.05375 0.02249 -3.12086 D4 0.10127 -0.00285 -0.02080 -0.17010 -0.19078 -0.08951 D5 -1.04661 0.00018 0.00254 0.03653 0.03927 -1.00734 D6 2.02438 0.00244 0.01309 0.03799 0.05117 2.07555 D7 2.14975 -0.00213 -0.01168 0.01100 -0.00078 2.14898 D8 -1.06245 0.00013 -0.00114 0.01246 0.01113 -1.05132 D9 -3.06780 -0.00401 0.02409 -0.14586 -0.12014 3.09524 D10 -0.08413 0.00335 0.00648 0.25845 0.26320 0.17907 D11 -0.00223 -0.00153 0.03520 -0.14455 -0.10762 -0.10985 D12 2.98144 0.00583 0.01759 0.25976 0.27572 -3.02603 Item Value Threshold Converged? Maximum Force 0.012172 0.000450 NO RMS Force 0.003233 0.000300 NO Maximum Displacement 0.212510 0.001800 NO RMS Displacement 0.066811 0.001200 NO Predicted change in Energy=-3.964235D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.500327 1.750370 -0.079931 2 1 0 -2.175049 2.110145 -0.858143 3 6 0 -1.166262 2.514625 0.973031 4 1 0 -1.548179 3.509573 1.156783 5 1 0 -0.551668 2.127341 1.773310 6 6 0 -0.987275 0.384164 -0.300150 7 1 0 -1.772857 -0.369986 -0.395253 8 6 0 0.307338 0.084606 -0.443422 9 1 0 0.680962 -0.922949 -0.563301 10 1 0 1.081463 0.812798 -0.244106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091009 0.000000 3 C 1.343286 2.129426 0.000000 4 H 2.150941 2.532053 1.081456 0.000000 5 H 2.115790 3.091958 1.080815 1.812099 0.000000 6 C 1.475885 2.168220 2.488351 3.493630 2.743658 7 H 2.160927 2.554814 3.249790 4.184527 3.525707 8 C 2.484864 3.230642 3.175347 4.211175 3.134416 9 H 3.484007 4.176529 4.193980 5.251191 4.035270 10 H 2.751660 3.558795 3.070814 4.018718 2.909486 6 7 8 9 10 6 C 0.000000 7 H 1.093127 0.000000 8 C 1.336519 2.129832 0.000000 9 H 2.135604 2.520960 1.081265 0.000000 10 H 2.113420 3.093374 1.081323 1.809725 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 -0.707369 0.519188 0.195156 2 1 0 -1.001104 1.388647 0.785123 3 6 0 -1.581063 -0.454501 -0.109811 4 1 0 -2.627368 -0.449914 0.163631 5 1 0 -1.300113 -1.278165 -0.750752 6 6 0 0.712056 0.506575 -0.208964 7 1 0 1.011522 1.383700 -0.788531 8 6 0 1.583770 -0.441548 0.148052 9 1 0 2.612228 -0.467880 -0.184686 10 1 0 1.260471 -1.354672 0.628617 --------------------------------------------------------------------- Rotational constants (GHZ): 22.3886156 5.3181599 4.5823586 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 70.4151944686 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:\computaional year 3\exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.002466 0.000529 0.004042 Ang= -0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.484708842314E-01 A.U. after 13 cycles NFock= 12 Conv=0.32D-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 0.006854008 0.008478307 0.009222448 2 1 -0.000194951 0.000101225 -0.000732205 3 6 -0.008321918 -0.012891980 -0.006398656 4 1 0.001485123 -0.001636241 -0.002479870 5 1 0.003121825 0.002889735 0.000006152 6 6 0.001147258 0.001200370 -0.005575070 7 1 0.000389546 -0.000573393 -0.000665741 8 6 -0.005524672 -0.000084465 0.018228371 9 1 -0.000958282 0.001766656 -0.004964568 10 1 0.002002062 0.000749784 -0.006640860 ------------------------------------------------------------------- Cartesian Forces: Max 0.018228371 RMS 0.005729889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014500339 RMS 0.003686272 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 7 6 DE= 7.44D-05 DEPred=-3.96D-03 R=-1.88D-02 Trust test=-1.88D-02 RLast= 5.29D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.50203. Iteration 1 RMS(Cart)= 0.03394855 RMS(Int)= 0.00254030 Iteration 2 RMS(Cart)= 0.00205271 RMS(Int)= 0.00148305 Iteration 3 RMS(Cart)= 0.00000259 RMS(Int)= 0.00148304 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00148304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06171 0.00068 -0.00311 0.00000 -0.00311 2.05860 R2 2.53844 -0.01450 -0.01196 0.00000 -0.01196 2.52648 R3 2.78902 -0.00391 0.00123 0.00000 0.00123 2.79025 R4 2.04366 -0.00245 0.00394 0.00000 0.00394 2.04759 R5 2.04244 0.00074 -0.00476 0.00000 -0.00476 2.03769 R6 2.06571 0.00017 -0.00134 0.00000 -0.00134 2.06437 R7 2.52566 -0.00560 0.00392 0.00000 0.00392 2.52958 R8 2.04329 -0.00143 0.00256 0.00000 0.00256 2.04586 R9 2.04340 0.00071 -0.00390 0.00000 -0.00390 2.03950 A1 2.12388 0.00050 0.01274 0.00000 0.01280 2.13668 A2 1.99743 0.00000 0.00573 0.00000 0.00579 2.00322 A3 2.16178 -0.00050 -0.01911 0.00000 -0.01905 2.14273 A4 2.17584 -0.00333 -0.02188 0.00000 -0.02044 2.15540 A5 2.11526 0.00430 0.02903 0.00000 0.03048 2.14574 A6 1.98741 -0.00058 -0.00682 0.00000 -0.00537 1.98204 A7 1.98427 0.00143 0.00266 0.00000 0.00267 1.98694 A8 2.16542 -0.00122 -0.00114 0.00000 -0.00114 2.16428 A9 2.13195 -0.00020 -0.00186 0.00000 -0.00186 2.13009 A10 2.15970 -0.00107 -0.01009 0.00000 -0.00539 2.15430 A11 2.12088 0.00399 0.02369 0.00000 0.02839 2.14927 A12 1.98295 -0.00109 -0.00845 0.00000 -0.00375 1.97919 D1 0.03648 -0.00172 0.01054 0.00000 0.01051 0.04700 D2 3.06783 0.00284 0.11761 0.00000 0.11758 -3.09777 D3 -3.12086 -0.00134 -0.01129 0.00000 -0.01126 -3.13212 D4 -0.08951 0.00322 0.09578 0.00000 0.09580 0.00629 D5 -1.00734 0.00022 -0.01971 0.00000 -0.01975 -1.02709 D6 2.07555 0.00050 -0.02569 0.00000 -0.02572 2.04983 D7 2.14898 -0.00015 0.00039 0.00000 0.00042 2.14939 D8 -1.05132 0.00013 -0.00559 0.00000 -0.00555 -1.05687 D9 3.09524 0.00430 0.06032 0.00000 0.06026 -3.12768 D10 0.17907 -0.00592 -0.13214 0.00000 -0.13207 0.04700 D11 -0.10985 0.00466 0.05403 0.00000 0.05397 -0.05589 D12 -3.02603 -0.00557 -0.13842 0.00000 -0.13837 3.11879 Item Value Threshold Converged? Maximum Force 0.014500 0.000450 NO RMS Force 0.003686 0.000300 NO Maximum Displacement 0.108014 0.001800 NO RMS Displacement 0.033996 0.001200 NO Predicted change in Energy=-1.538692D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507720 1.752821 -0.076717 2 1 0 -2.141893 2.128428 -0.878872 3 6 0 -1.188818 2.491938 0.990738 4 1 0 -1.566236 3.493609 1.158870 5 1 0 -0.530386 2.142930 1.770089 6 6 0 -0.993018 0.384512 -0.284009 7 1 0 -1.775582 -0.368226 -0.403821 8 6 0 0.306218 0.082360 -0.395921 9 1 0 0.672807 -0.922960 -0.560273 10 1 0 1.092775 0.815277 -0.301264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089362 0.000000 3 C 1.336956 2.129773 0.000000 4 H 2.135519 2.519423 1.083540 0.000000 5 H 2.125572 3.100671 1.078298 1.808565 0.000000 6 C 1.476535 2.171409 2.470742 3.475193 2.743243 7 H 2.162773 2.567710 3.235680 4.171283 3.547154 8 C 2.486503 3.226899 3.156584 4.190475 3.104424 9 H 3.485445 4.163533 4.187221 5.241646 4.034593 10 H 2.773442 3.538512 3.112255 4.046702 2.947510 6 7 8 9 10 6 C 0.000000 7 H 1.092417 0.000000 8 C 1.338594 2.130019 0.000000 9 H 2.135599 2.515317 1.082622 0.000000 10 H 2.129880 3.104620 1.079258 1.806911 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 -0.713524 0.520046 0.200623 2 1 0 -1.000947 1.367637 0.821660 3 6 0 -1.570283 -0.453366 -0.124775 4 1 0 -2.614355 -0.452586 0.165004 5 1 0 -1.284862 -1.315681 -0.705872 6 6 0 0.703883 0.508387 -0.212872 7 1 0 1.005642 1.391782 -0.780261 8 6 0 1.575973 -0.447403 0.130291 9 1 0 2.616695 -0.440250 -0.167896 10 1 0 1.301534 -1.316889 0.707765 --------------------------------------------------------------------- Rotational constants (GHZ): 22.2581187 5.3529321 4.6120273 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 70.4554472336 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 Lowest energy guess from the checkpoint file: "H:\computaional year 3\exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001451 0.000335 0.001946 Ang= -0.28 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001049 -0.000196 -0.002097 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469089408411E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-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 0.007924033 0.001288051 0.005470846 2 1 -0.002299876 -0.000483093 0.000209185 3 6 -0.003397554 -0.000950898 -0.005423802 4 1 0.000695314 -0.001932003 -0.000602618 5 1 0.000202530 -0.000215083 0.001589903 6 6 0.005476655 0.000720336 -0.005603603 7 1 0.000346684 -0.000968782 0.001379320 8 6 -0.008447248 0.000455262 0.004082212 9 1 -0.001059267 0.001620635 -0.000647699 10 1 0.000558730 0.000465575 -0.000453744 ------------------------------------------------------------------- Cartesian Forces: Max 0.008447248 RMS 0.003199012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009507571 RMS 0.002250165 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 6 8 ITU= 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00238 0.00242 0.00358 Eigenvalues --- 0.01757 0.04177 0.14218 0.15787 0.15971 Eigenvalues --- 0.16000 0.16005 0.16026 0.20659 0.21730 Eigenvalues --- 0.28500 0.29891 0.36229 0.37025 0.37221 Eigenvalues --- 0.37227 0.37230 0.37247 0.66346 RFO step: Lambda=-2.03058315D-03 EMin= 2.35393757D-03 Quartic linear search produced a step of 0.00035. Iteration 1 RMS(Cart)= 0.06719301 RMS(Int)= 0.01198751 Iteration 2 RMS(Cart)= 0.01409312 RMS(Int)= 0.00350468 Iteration 3 RMS(Cart)= 0.00011173 RMS(Int)= 0.00350293 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00350293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05860 0.00102 0.00000 0.00680 0.00680 2.06539 R2 2.52648 -0.00585 0.00000 0.00073 0.00074 2.52722 R3 2.79025 -0.00304 0.00000 -0.01006 -0.01006 2.78019 R4 2.04759 -0.00212 0.00000 -0.00924 -0.00924 2.03835 R5 2.03769 0.00134 0.00000 0.00901 0.00901 2.04670 R6 2.06437 0.00027 0.00000 0.00290 0.00290 2.06727 R7 2.52958 -0.00951 0.00000 -0.03387 -0.03387 2.49571 R8 2.04586 -0.00177 0.00000 -0.00720 -0.00720 2.03865 R9 2.03950 0.00068 0.00000 0.00603 0.00603 2.04553 A1 2.13668 -0.00100 0.00000 -0.01325 -0.02105 2.11563 A2 2.00322 -0.00119 0.00000 -0.01219 -0.02008 1.98315 A3 2.14273 0.00224 0.00001 0.03269 0.02494 2.16767 A4 2.15540 -0.00073 0.00001 0.01632 0.01461 2.17001 A5 2.14574 0.00093 -0.00001 -0.01853 -0.02027 2.12547 A6 1.98204 -0.00021 0.00000 0.00192 0.00019 1.98223 A7 1.98694 0.00126 0.00000 0.00796 0.00118 1.98812 A8 2.16428 -0.00096 0.00000 -0.00023 -0.00694 2.15734 A9 2.13009 -0.00023 0.00000 0.00458 -0.00216 2.12793 A10 2.15430 -0.00067 0.00001 0.00872 0.00377 2.15807 A11 2.14927 0.00047 -0.00001 -0.01362 -0.01859 2.13068 A12 1.97919 0.00023 0.00000 0.00988 0.00487 1.98406 D1 0.04700 -0.00083 0.00000 -0.04683 -0.04639 0.00061 D2 -3.09777 -0.00133 -0.00004 -0.16334 -0.16278 3.02263 D3 -3.13212 0.00063 0.00000 0.19996 0.19936 -2.93276 D4 0.00629 0.00012 -0.00003 0.08344 0.08297 0.08926 D5 -1.02709 0.00021 0.00001 0.04815 0.04816 -0.97892 D6 2.04983 0.00148 0.00001 0.26074 0.26050 2.31033 D7 2.14939 -0.00115 0.00000 -0.18116 -0.18091 1.96848 D8 -1.05687 0.00013 0.00000 0.03143 0.03142 -1.02545 D9 -3.12768 0.00008 -0.00002 -0.03337 -0.03341 3.12209 D10 0.04700 -0.00114 0.00005 -0.23130 -0.23064 -0.18364 D11 -0.05589 0.00150 -0.00002 0.19615 0.19552 0.13963 D12 3.11879 0.00029 0.00005 -0.00178 -0.00171 3.11708 Item Value Threshold Converged? Maximum Force 0.009508 0.000450 NO RMS Force 0.002250 0.000300 NO Maximum Displacement 0.164997 0.001800 NO RMS Displacement 0.071917 0.001200 NO Predicted change in Energy=-1.285584D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.432575 1.793020 -0.129743 2 1 0 -2.176678 2.126740 -0.857412 3 6 0 -1.169735 2.507099 0.970029 4 1 0 -1.653549 3.437901 1.221057 5 1 0 -0.516260 2.134650 1.749315 6 6 0 -0.967548 0.414990 -0.351664 7 1 0 -1.771503 -0.326646 -0.370574 8 6 0 0.305826 0.064730 -0.354328 9 1 0 0.646813 -0.948393 -0.499725 10 1 0 1.103354 0.796596 -0.358134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092959 0.000000 3 C 1.337346 2.120884 0.000000 4 H 2.139889 2.512537 1.078649 0.000000 5 H 2.118302 3.090643 1.083066 1.808575 0.000000 6 C 1.471213 2.155891 2.482876 3.475923 2.752273 7 H 2.160059 2.533827 3.192092 4.088890 3.482462 8 C 2.461598 3.266161 3.145850 4.207051 3.063611 9 H 3.460648 4.190046 4.171384 5.243313 3.989495 10 H 2.734220 3.574517 3.139550 4.131689 2.975715 6 7 8 9 10 6 C 0.000000 7 H 1.093950 0.000000 8 C 1.320670 2.113938 0.000000 9 H 2.118229 2.500300 1.078809 0.000000 10 H 2.105778 3.086524 1.082448 1.809271 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 -0.701969 0.496007 0.231654 2 1 0 -1.040264 1.429277 0.688955 3 6 0 -1.569857 -0.461044 -0.113768 4 1 0 -2.637388 -0.393127 0.024969 5 1 0 -1.259715 -1.340640 -0.664364 6 6 0 0.710577 0.518769 -0.179029 7 1 0 0.960338 1.335065 -0.863139 8 6 0 1.568662 -0.445507 0.100314 9 1 0 2.600225 -0.437686 -0.215352 10 1 0 1.332324 -1.242237 0.793899 --------------------------------------------------------------------- Rotational constants (GHZ): 22.6267177 5.3783236 4.6370739 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 70.5920436828 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:\computaional year 3\exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.008355 -0.000280 -0.001450 Ang= 0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.495745995860E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 1.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012902752 0.001566034 0.006170085 2 1 0.003021783 0.003127108 -0.003252814 3 6 -0.002512612 -0.009541047 -0.001347481 4 1 0.003187723 0.001922296 -0.003184929 5 1 0.002022437 0.002731850 -0.000565216 6 6 -0.010447059 0.004010857 0.012992769 7 1 -0.001171583 0.000488391 -0.003715907 8 6 0.015642430 -0.002046546 -0.013812890 9 1 0.000969136 -0.001088576 0.002629986 10 1 0.002190495 -0.001170367 0.004086397 ------------------------------------------------------------------- Cartesian Forces: Max 0.015642430 RMS 0.006198292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019284900 RMS 0.004415968 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 6 9 8 DE= 2.67D-03 DEPred=-1.29D-03 R=-2.07D+00 Trust test=-2.07D+00 RLast= 5.25D-01 DXMaxT set to 6.00D-01 ITU= -1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.78176. Iteration 1 RMS(Cart)= 0.05656987 RMS(Int)= 0.00398639 Iteration 2 RMS(Cart)= 0.00516527 RMS(Int)= 0.00059529 Iteration 3 RMS(Cart)= 0.00000900 RMS(Int)= 0.00059524 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06539 0.00106 -0.00531 0.00000 -0.00531 2.06008 R2 2.52722 -0.00627 -0.00058 0.00000 -0.00058 2.52664 R3 2.78019 0.00176 0.00786 0.00000 0.00786 2.78805 R4 2.03835 -0.00051 0.00723 0.00000 0.00723 2.04558 R5 2.04670 -0.00013 -0.00704 0.00000 -0.00704 2.03965 R6 2.06727 0.00059 -0.00226 0.00000 -0.00226 2.06500 R7 2.49571 0.01928 0.02648 0.00000 0.02648 2.52218 R8 2.03865 0.00097 0.00563 0.00000 0.00563 2.04429 R9 2.04553 0.00081 -0.00471 0.00000 -0.00471 2.04082 A1 2.11563 0.00057 0.01646 0.00000 0.01778 2.13342 A2 1.98315 0.00197 0.01569 0.00000 0.01702 2.00017 A3 2.16767 -0.00161 -0.01950 0.00000 -0.01817 2.14950 A4 2.17001 -0.00208 -0.01142 0.00000 -0.01112 2.15889 A5 2.12547 0.00310 0.01584 0.00000 0.01614 2.14161 A6 1.98223 -0.00041 -0.00015 0.00000 0.00015 1.98238 A7 1.98812 -0.00192 -0.00093 0.00000 0.00022 1.98835 A8 2.15734 0.00273 0.00543 0.00000 0.00658 2.16392 A9 2.12793 -0.00029 0.00169 0.00000 0.00284 2.13077 A10 2.15807 -0.00022 -0.00295 0.00000 -0.00209 2.15598 A11 2.13068 0.00291 0.01453 0.00000 0.01539 2.14606 A12 1.98406 -0.00190 -0.00380 0.00000 -0.00295 1.98111 D1 0.00061 -0.00110 0.03627 0.00000 0.03624 0.03684 D2 3.02263 0.00558 0.12726 0.00000 0.12722 -3.13334 D3 -2.93276 -0.00702 -0.15586 0.00000 -0.15582 -3.08858 D4 0.08926 -0.00035 -0.06486 0.00000 -0.06483 0.02443 D5 -0.97892 -0.00057 -0.03765 0.00000 -0.03766 -1.01659 D6 2.31033 -0.00445 -0.20365 0.00000 -0.20370 2.10663 D7 1.96848 0.00484 0.14143 0.00000 0.14148 2.10996 D8 -1.02545 0.00097 -0.02457 0.00000 -0.02456 -1.05001 D9 3.12209 -0.00040 0.02612 0.00000 0.02612 -3.13498 D10 -0.18364 0.00570 0.18031 0.00000 0.18030 -0.00335 D11 0.13963 -0.00447 -0.15285 0.00000 -0.15284 -0.01321 D12 3.11708 0.00163 0.00134 0.00000 0.00134 3.11842 Item Value Threshold Converged? Maximum Force 0.019285 0.000450 NO RMS Force 0.004416 0.000300 NO Maximum Displacement 0.126540 0.001800 NO RMS Displacement 0.056316 0.001200 NO Predicted change in Energy=-2.544189D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.491007 1.761562 -0.087973 2 1 0 -2.149944 2.129109 -0.874823 3 6 0 -1.184792 2.495798 0.986647 4 1 0 -1.586587 3.483414 1.173522 5 1 0 -0.527489 2.142391 1.766408 6 6 0 -0.987428 0.390937 -0.298978 7 1 0 -1.774915 -0.360300 -0.397026 8 6 0 0.306798 0.077020 -0.387374 9 1 0 0.667764 -0.930020 -0.548128 10 1 0 1.095746 0.810777 -0.313457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090147 0.000000 3 C 1.337041 2.128626 0.000000 4 H 2.136652 2.519371 1.082472 0.000000 5 H 2.124177 3.099780 1.079338 1.808741 0.000000 6 C 1.475374 2.168936 2.474313 3.477163 2.746808 7 H 2.162964 2.562439 3.228016 4.156468 3.535531 8 C 2.481819 3.237940 3.156463 4.198193 3.098478 9 H 3.480898 4.171868 4.186135 5.246387 4.028079 10 H 2.765163 3.547906 3.119362 4.068047 2.955321 6 7 8 9 10 6 C 0.000000 7 H 1.092752 0.000000 8 C 1.334682 2.127174 0.000000 9 H 2.132291 2.512786 1.081790 0.000000 10 H 2.125109 3.101467 1.079954 1.807930 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 -0.711016 0.514264 0.206901 2 1 0 -1.010472 1.382786 0.793771 3 6 0 -1.571163 -0.454951 -0.122416 4 1 0 -2.622497 -0.437746 0.134777 5 1 0 -1.281244 -1.321622 -0.696698 6 6 0 0.705591 0.510317 -0.205334 7 1 0 0.996757 1.380268 -0.799062 8 6 0 1.575672 -0.446765 0.123802 9 1 0 2.614578 -0.439243 -0.177671 10 1 0 1.308377 -1.301638 0.727164 --------------------------------------------------------------------- Rotational constants (GHZ): 22.3612520 5.3523834 4.6127549 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 70.4756578887 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 Lowest energy guess from the checkpoint file: "H:\computaional year 3\exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001882 -0.000038 -0.000270 Ang= 0.22 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.006498 0.000241 0.001179 Ang= -0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.466880885987E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-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 0.003364124 0.001382546 0.005573653 2 1 -0.001008185 0.000179692 -0.000393503 3 6 -0.003326028 -0.002865010 -0.004564629 4 1 0.001321031 -0.001187436 -0.001240537 5 1 0.000590076 0.000370758 0.001053170 6 6 0.002363719 0.001173238 -0.001259746 7 1 0.000092314 -0.000516066 0.000297168 8 6 -0.003609847 0.000376669 0.000004708 9 1 -0.000637093 0.001072520 0.000046729 10 1 0.000849889 0.000013089 0.000482986 ------------------------------------------------------------------- Cartesian Forces: Max 0.005573653 RMS 0.001970568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006165172 RMS 0.001486139 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 6 9 8 10 ITU= 0 -1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00219 0.00237 0.00237 0.00244 0.01377 Eigenvalues --- 0.02982 0.04212 0.14059 0.15269 0.15991 Eigenvalues --- 0.16000 0.16004 0.16084 0.20485 0.21720 Eigenvalues --- 0.28492 0.33014 0.35658 0.36666 0.37221 Eigenvalues --- 0.37229 0.37232 0.37275 0.62026 RFO step: Lambda=-7.71736874D-04 EMin= 2.19339649D-03 Quartic linear search produced a step of -0.00189. Iteration 1 RMS(Cart)= 0.07409002 RMS(Int)= 0.00496056 Iteration 2 RMS(Cart)= 0.00446812 RMS(Int)= 0.00263019 Iteration 3 RMS(Cart)= 0.00001206 RMS(Int)= 0.00263017 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00263017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06008 0.00095 0.00000 0.00649 0.00649 2.06657 R2 2.52664 -0.00617 0.00000 -0.01517 -0.01517 2.51147 R3 2.78805 -0.00223 0.00000 -0.00914 -0.00914 2.77891 R4 2.04558 -0.00179 0.00000 -0.00736 -0.00736 2.03822 R5 2.03965 0.00100 0.00000 0.00685 0.00685 2.04650 R6 2.06500 0.00026 0.00000 0.00335 0.00335 2.06835 R7 2.52218 -0.00367 0.00001 -0.02112 -0.02111 2.50108 R8 2.04429 -0.00122 0.00000 -0.00529 -0.00529 2.03900 R9 2.04082 0.00066 0.00000 0.00459 0.00459 2.04541 A1 2.13342 -0.00064 0.00001 -0.00693 -0.00699 2.12643 A2 2.00017 -0.00050 0.00001 -0.01094 -0.01100 1.98917 A3 2.14950 0.00114 -0.00001 0.01758 0.01750 2.16699 A4 2.15889 -0.00110 -0.00001 -0.00327 -0.01133 2.14756 A5 2.14161 0.00134 0.00001 0.01379 0.00575 2.14736 A6 1.98238 -0.00022 0.00000 -0.00499 -0.01321 1.96917 A7 1.98835 0.00058 0.00000 0.00525 0.00232 1.99067 A8 2.16392 -0.00035 0.00000 -0.00138 -0.00427 2.15964 A9 2.13077 -0.00022 0.00000 -0.00158 -0.00447 2.12630 A10 2.15598 -0.00067 0.00000 -0.00327 -0.00436 2.15162 A11 2.14606 0.00086 0.00001 0.00843 0.00735 2.15341 A12 1.98111 -0.00018 0.00000 -0.00445 -0.00554 1.97556 D1 0.03684 -0.00090 0.00002 -0.17359 -0.17287 -0.13603 D2 -3.13334 0.00016 0.00007 0.08017 0.07954 -3.05380 D3 -3.08858 -0.00106 -0.00008 -0.15039 -0.14977 3.04484 D4 0.02443 0.00000 -0.00003 0.10337 0.10264 0.12707 D5 -1.01659 0.00000 -0.00002 0.00225 0.00217 -1.01441 D6 2.10663 0.00021 -0.00011 0.14186 0.14180 2.24844 D7 2.10996 0.00014 0.00007 -0.01932 -0.01930 2.09066 D8 -1.05001 0.00035 -0.00001 0.12029 0.12033 -0.92967 D9 -3.13498 -0.00001 0.00001 -0.10825 -0.10800 3.04021 D10 -0.00335 0.00032 0.00010 -0.01576 -0.01550 -0.01884 D11 -0.01321 0.00023 -0.00008 0.04244 0.04219 0.02899 D12 3.11842 0.00055 0.00000 0.13493 0.13470 -3.03007 Item Value Threshold Converged? Maximum Force 0.006165 0.000450 NO RMS Force 0.001486 0.000300 NO Maximum Displacement 0.210490 0.001800 NO RMS Displacement 0.074314 0.001200 NO Predicted change in Energy=-4.087439D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514617 1.748357 -0.084289 2 1 0 -2.224812 2.117347 -0.829530 3 6 0 -1.200808 2.456240 0.995853 4 1 0 -1.523374 3.474451 1.145953 5 1 0 -0.442957 2.146793 1.704874 6 6 0 -0.994227 0.402909 -0.369679 7 1 0 -1.768368 -0.366177 -0.454487 8 6 0 0.294273 0.100820 -0.383685 9 1 0 0.665246 -0.905211 -0.504121 10 1 0 1.077789 0.825161 -0.202070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093579 0.000000 3 C 1.329015 2.120249 0.000000 4 H 2.119664 2.497254 1.078579 0.000000 5 H 2.123278 3.098238 1.082962 1.800659 0.000000 6 C 1.470538 2.159885 2.474575 3.465762 2.765646 7 H 2.161641 2.552820 3.223608 4.167956 3.568553 8 C 2.464974 3.257445 3.112298 4.126139 3.015227 9 H 3.459694 4.194542 4.126916 5.166647 3.927149 10 H 2.754402 3.601475 3.047531 3.949931 2.774133 6 7 8 9 10 6 C 0.000000 7 H 1.094523 0.000000 8 C 1.323513 2.116031 0.000000 9 H 2.117334 2.493090 1.078992 0.000000 10 H 2.121235 3.095741 1.082382 1.804332 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 -0.712743 0.523620 0.184019 2 1 0 -1.049422 1.419725 0.712752 3 6 0 -1.551689 -0.453537 -0.144029 4 1 0 -2.576533 -0.485942 0.190601 5 1 0 -1.227805 -1.382773 -0.596165 6 6 0 0.717041 0.534464 -0.159616 7 1 0 1.020024 1.382633 -0.781540 8 6 0 1.548966 -0.454788 0.124931 9 1 0 2.574626 -0.480439 -0.209115 10 1 0 1.249662 -1.351756 0.651635 --------------------------------------------------------------------- Rotational constants (GHZ): 21.9909279 5.5103298 4.6605918 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 70.6817799218 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:\computaional year 3\exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000518 0.002770 0.000443 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.486839087491E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-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 -0.006100718 -0.001833600 -0.005977848 2 1 -0.000677873 0.000546491 -0.000060238 3 6 0.014828697 0.007878885 -0.004677344 4 1 -0.005204345 -0.001025977 0.003624769 5 1 -0.004315968 -0.002091142 0.003137206 6 6 -0.011546346 -0.000587317 0.010495009 7 1 -0.000429598 0.000560078 -0.004728760 8 6 0.012051651 -0.003209236 0.004365671 9 1 0.000962098 -0.000479327 -0.003253635 10 1 0.000432404 0.000241145 -0.002924832 ------------------------------------------------------------------- Cartesian Forces: Max 0.014828697 RMS 0.005528263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013896492 RMS 0.003547825 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 6 9 8 11 10 DE= 2.00D-03 DEPred=-4.09D-04 R=-4.88D+00 Trust test=-4.88D+00 RLast= 3.71D-01 DXMaxT set to 3.00D-01 ITU= -1 0 -1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.85911. Iteration 1 RMS(Cart)= 0.06387433 RMS(Int)= 0.00310714 Iteration 2 RMS(Cart)= 0.00326464 RMS(Int)= 0.00031656 Iteration 3 RMS(Cart)= 0.00000576 RMS(Int)= 0.00031652 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06657 0.00067 -0.00557 0.00000 -0.00557 2.06099 R2 2.51147 0.00548 0.01303 0.00000 0.01303 2.52450 R3 2.77891 0.00293 0.00785 0.00000 0.00785 2.78676 R4 2.03822 0.00109 0.00632 0.00000 0.00632 2.04454 R5 2.04650 -0.00037 -0.00588 0.00000 -0.00588 2.04062 R6 2.06835 0.00028 -0.00288 0.00000 -0.00288 2.06547 R7 2.50108 0.01390 0.01813 0.00000 0.01813 2.51921 R8 2.03900 0.00114 0.00454 0.00000 0.00454 2.04354 R9 2.04541 -0.00002 -0.00394 0.00000 -0.00394 2.04146 A1 2.12643 -0.00014 0.00600 0.00000 0.00601 2.13244 A2 1.98917 0.00089 0.00945 0.00000 0.00946 1.99863 A3 2.16699 -0.00076 -0.01503 0.00000 -0.01502 2.15197 A4 2.14756 0.00103 0.00973 0.00000 0.01071 2.15827 A5 2.14736 0.00114 -0.00494 0.00000 -0.00396 2.14340 A6 1.96917 -0.00038 0.01135 0.00000 0.01233 1.98150 A7 1.99067 -0.00057 -0.00199 0.00000 -0.00164 1.98902 A8 2.15964 0.00132 0.00367 0.00000 0.00402 2.16367 A9 2.12630 -0.00028 0.00384 0.00000 0.00419 2.13049 A10 2.15162 0.00052 0.00374 0.00000 0.00387 2.15549 A11 2.15341 0.00040 -0.00631 0.00000 -0.00618 2.14723 A12 1.97556 -0.00059 0.00476 0.00000 0.00489 1.98046 D1 -0.13603 0.00519 0.14852 0.00000 0.14852 0.01248 D2 -3.05380 -0.00512 -0.06833 0.00000 -0.06833 -3.12213 D3 3.04484 0.00563 0.12867 0.00000 0.12867 -3.10968 D4 0.12707 -0.00467 -0.08818 0.00000 -0.08818 0.03889 D5 -1.01441 0.00241 -0.00187 0.00000 -0.00185 -1.01626 D6 2.24844 -0.00185 -0.12183 0.00000 -0.12184 2.12660 D7 2.09066 0.00198 0.01658 0.00000 0.01659 2.10726 D8 -0.92967 -0.00229 -0.10338 0.00000 -0.10340 -1.03307 D9 3.04021 0.00502 0.09278 0.00000 0.09277 3.13298 D10 -0.01884 -0.00023 0.01331 0.00000 0.01330 -0.00554 D11 0.02899 0.00044 -0.03625 0.00000 -0.03623 -0.00725 D12 -3.03007 -0.00481 -0.11572 0.00000 -0.11570 3.13742 Item Value Threshold Converged? Maximum Force 0.013896 0.000450 NO RMS Force 0.003548 0.000300 NO Maximum Displacement 0.181034 0.001800 NO RMS Displacement 0.063884 0.001200 NO Predicted change in Energy=-7.434599D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.494618 1.759692 -0.087654 2 1 0 -2.160799 2.127723 -0.868827 3 6 0 -1.187239 2.490260 0.987728 4 1 0 -1.577553 3.482727 1.169999 5 1 0 -0.515270 2.142996 1.758403 6 6 0 -0.988727 0.392296 -0.309063 7 1 0 -1.774321 -0.361530 -0.405188 8 6 0 0.305000 0.080220 -0.386882 9 1 0 0.667848 -0.926631 -0.541828 10 1 0 1.093826 0.812935 -0.297869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090631 0.000000 3 C 1.335910 2.127451 0.000000 4 H 2.134811 2.516550 1.081924 0.000000 5 H 2.124611 3.100054 1.079849 1.808187 0.000000 6 C 1.474693 2.167670 2.474373 3.476363 2.750187 7 H 2.163017 2.561387 3.227628 4.159116 3.541043 8 C 2.479675 3.241096 3.150337 4.188668 3.087092 9 H 3.478342 4.175793 4.178041 5.235897 4.014155 10 H 2.764161 3.556297 3.109572 4.051999 2.930275 6 7 8 9 10 6 C 0.000000 7 H 1.093001 0.000000 8 C 1.333109 2.125807 0.000000 9 H 2.130256 2.510418 1.081395 0.000000 10 H 2.124639 3.101154 1.080296 1.807502 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 -0.711367 0.515756 0.203651 2 1 0 -1.016296 1.388322 0.782549 3 6 0 -1.568434 -0.454700 -0.125450 4 1 0 -2.616628 -0.445312 0.142431 5 1 0 -1.273780 -1.331248 -0.683049 6 6 0 0.707296 0.513893 -0.198979 7 1 0 1.000214 1.380762 -0.796797 8 6 0 1.571999 -0.447933 0.124067 9 1 0 2.609217 -0.445479 -0.181856 10 1 0 1.300308 -1.309138 0.716984 --------------------------------------------------------------------- Rotational constants (GHZ): 22.3054136 5.3737902 4.6186745 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 70.5022089658 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 Lowest energy guess from the checkpoint file: "H:\computaional year 3\exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000105 0.000413 0.000054 Ang= 0.05 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000416 -0.002358 -0.000389 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.466338009836E-01 A.U. after 9 cycles NFock= 8 Conv=0.46D-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 0.002099282 0.000940286 0.004024636 2 1 -0.000961712 0.000227643 -0.000335837 3 6 -0.000738794 -0.001341554 -0.004527513 4 1 0.000395417 -0.001274666 -0.000618605 5 1 -0.000162244 0.000038296 0.001231425 6 6 0.000502138 0.000957833 0.000515122 7 1 0.000036683 -0.000343612 -0.000402188 8 6 -0.001456230 -0.000095060 0.000531952 9 1 -0.000454151 0.000864359 -0.000429721 10 1 0.000739612 0.000026474 0.000010727 ------------------------------------------------------------------- Cartesian Forces: Max 0.004527513 RMS 0.001353328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004677375 RMS 0.001058910 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 6 9 8 11 10 12 ITU= 0 -1 0 -1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00216 0.00237 0.00238 0.00831 0.02497 Eigenvalues --- 0.04201 0.04436 0.13771 0.14430 0.15996 Eigenvalues --- 0.15997 0.16010 0.16088 0.20074 0.21628 Eigenvalues --- 0.28462 0.31404 0.35324 0.36470 0.37226 Eigenvalues --- 0.37229 0.37240 0.37274 0.63548 RFO step: Lambda=-5.72012390D-04 EMin= 2.16349890D-03 Quartic linear search produced a step of -0.00003. Iteration 1 RMS(Cart)= 0.06130452 RMS(Int)= 0.00237537 Iteration 2 RMS(Cart)= 0.00283121 RMS(Int)= 0.00012533 Iteration 3 RMS(Cart)= 0.00000580 RMS(Int)= 0.00012521 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06099 0.00090 0.00000 0.00848 0.00848 2.06947 R2 2.52450 -0.00468 0.00000 -0.02387 -0.02387 2.50064 R3 2.78676 -0.00156 0.00000 -0.01037 -0.01037 2.77640 R4 2.04454 -0.00142 0.00000 -0.00874 -0.00874 2.03580 R5 2.04062 0.00077 0.00000 0.00779 0.00779 2.04841 R6 2.06547 0.00025 0.00000 0.00442 0.00442 2.06990 R7 2.51921 -0.00133 0.00000 -0.01627 -0.01626 2.50295 R8 2.04354 -0.00090 0.00000 -0.00587 -0.00587 2.03767 R9 2.04146 0.00056 0.00000 0.00540 0.00540 2.04686 A1 2.13244 -0.00056 0.00000 -0.00604 -0.00611 2.12633 A2 1.99863 -0.00029 0.00000 -0.01170 -0.01176 1.98687 A3 2.15197 0.00085 0.00000 0.01807 0.01801 2.16998 A4 2.15827 -0.00097 0.00000 -0.01406 -0.01426 2.14401 A5 2.14340 0.00117 0.00000 0.02540 0.02520 2.16860 A6 1.98150 -0.00019 0.00000 -0.01113 -0.01133 1.97016 A7 1.98902 0.00043 0.00000 0.00559 0.00527 1.99430 A8 2.16367 -0.00019 0.00000 -0.00178 -0.00210 2.16157 A9 2.13049 -0.00023 0.00000 -0.00376 -0.00408 2.12642 A10 2.15549 -0.00053 0.00000 -0.00790 -0.00803 2.14746 A11 2.14723 0.00076 0.00000 0.01815 0.01802 2.16525 A12 1.98046 -0.00023 0.00000 -0.01017 -0.01030 1.97016 D1 0.01248 -0.00005 0.00000 -0.04640 -0.04640 -0.03391 D2 -3.12213 -0.00058 0.00000 -0.08643 -0.08642 3.07464 D3 -3.10968 -0.00013 0.00000 -0.06829 -0.06830 3.10521 D4 0.03889 -0.00065 0.00000 -0.10832 -0.10832 -0.06943 D5 -1.01626 0.00033 0.00000 0.10352 0.10359 -0.91268 D6 2.12660 -0.00007 0.00000 0.05726 0.05721 2.18381 D7 2.10726 0.00039 0.00000 0.12391 0.12396 2.23121 D8 -1.03307 -0.00001 0.00000 0.07765 0.07758 -0.95549 D9 3.13298 0.00069 0.00000 0.09115 0.09109 -3.05911 D10 -0.00554 0.00024 0.00000 0.05929 0.05923 0.05369 D11 -0.00725 0.00026 0.00000 0.04126 0.04132 0.03407 D12 3.13742 -0.00020 0.00000 0.00940 0.00946 -3.13631 Item Value Threshold Converged? Maximum Force 0.004677 0.000450 NO RMS Force 0.001059 0.000300 NO Maximum Displacement 0.173625 0.001800 NO RMS Displacement 0.061890 0.001200 NO Predicted change in Energy=-3.079701D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504885 1.740249 -0.059851 2 1 0 -2.209951 2.087519 -0.822459 3 6 0 -1.164090 2.496114 0.971459 4 1 0 -1.531192 3.499855 1.106775 5 1 0 -0.517949 2.171203 1.778880 6 6 0 -0.990575 0.385071 -0.299742 7 1 0 -1.767926 -0.368659 -0.465250 8 6 0 0.298001 0.086306 -0.367672 9 1 0 0.660958 -0.897891 -0.617330 10 1 0 1.095754 0.800919 -0.205991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095119 0.000000 3 C 1.323281 2.116345 0.000000 4 H 2.111379 2.485428 1.077299 0.000000 5 H 2.130892 3.104326 1.083972 1.801029 0.000000 6 C 1.469207 2.158342 2.470336 3.460121 2.781064 7 H 2.163569 2.521070 3.261237 4.182428 3.612403 8 C 2.465904 3.240603 3.120601 4.143942 3.101654 9 H 3.458532 4.146911 4.168251 5.207517 4.068290 10 H 2.768939 3.600424 3.060550 3.988540 2.901970 6 7 8 9 10 6 C 0.000000 7 H 1.095342 0.000000 8 C 1.324502 2.117680 0.000000 9 H 2.115282 2.490521 1.078291 0.000000 10 H 2.129434 3.104156 1.083153 1.801167 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 -0.708058 0.519063 0.180099 2 1 0 -1.017743 1.411054 0.734835 3 6 0 -1.558821 -0.451485 -0.111984 4 1 0 -2.589619 -0.438652 0.200845 5 1 0 -1.310256 -1.321594 -0.708742 6 6 0 0.713358 0.514657 -0.191556 7 1 0 1.044476 1.417868 -0.715337 8 6 0 1.553396 -0.461980 0.116373 9 1 0 2.609278 -0.418698 -0.097991 10 1 0 1.264610 -1.371512 0.628794 --------------------------------------------------------------------- Rotational constants (GHZ): 22.3395525 5.4634836 4.6443446 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 70.6476253856 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:\computaional year 3\exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.004403 0.000913 0.002915 Ang= -0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.470117197967E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-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 -0.003000935 -0.005406737 -0.008549324 2 1 0.000567526 0.000430750 -0.000481184 3 6 0.002016855 0.006013336 0.011503588 4 1 -0.000926437 0.002077543 0.001259028 5 1 0.000920038 0.000331956 -0.002298638 6 6 -0.011028336 0.000210386 -0.001178040 7 1 0.000230241 0.000080597 0.000136124 8 6 0.011204612 -0.001936235 -0.001479612 9 1 0.000993424 -0.001801643 0.001214331 10 1 -0.000976989 0.000000048 -0.000126273 ------------------------------------------------------------------- Cartesian Forces: Max 0.011503588 RMS 0.004316336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013484119 RMS 0.003321750 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 6 9 8 11 10 13 12 DE= 3.78D-04 DEPred=-3.08D-04 R=-1.23D+00 Trust test=-1.23D+00 RLast= 2.80D-01 DXMaxT set to 1.50D-01 ITU= -1 0 -1 0 -1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.69763. Iteration 1 RMS(Cart)= 0.04318842 RMS(Int)= 0.00121393 Iteration 2 RMS(Cart)= 0.00135209 RMS(Int)= 0.00002641 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00002638 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06947 0.00011 -0.00592 0.00000 -0.00592 2.06356 R2 2.50064 0.01348 0.01665 0.00000 0.01665 2.51729 R3 2.77640 0.00356 0.00723 0.00000 0.00723 2.78363 R4 2.03580 0.00241 0.00610 0.00000 0.00610 2.04190 R5 2.04841 -0.00126 -0.00543 0.00000 -0.00543 2.04297 R6 2.06990 -0.00024 -0.00309 0.00000 -0.00309 2.06681 R7 2.50295 0.01178 0.01135 0.00000 0.01135 2.51429 R8 2.03767 0.00170 0.00409 0.00000 0.00409 2.04177 R9 2.04686 -0.00074 -0.00377 0.00000 -0.00377 2.04310 A1 2.12633 -0.00015 0.00426 0.00000 0.00427 2.13061 A2 1.98687 0.00003 0.00820 0.00000 0.00822 1.99509 A3 2.16998 0.00013 -0.01257 0.00000 -0.01255 2.15743 A4 2.14401 0.00156 0.00995 0.00000 0.00999 2.15400 A5 2.16860 -0.00157 -0.01758 0.00000 -0.01754 2.15106 A6 1.97016 0.00005 0.00791 0.00000 0.00795 1.97811 A7 1.99430 -0.00003 -0.00368 0.00000 -0.00361 1.99069 A8 2.16157 0.00032 0.00147 0.00000 0.00153 2.16310 A9 2.12642 -0.00024 0.00285 0.00000 0.00291 2.12933 A10 2.14746 0.00107 0.00560 0.00000 0.00563 2.15309 A11 2.16525 -0.00118 -0.01257 0.00000 -0.01255 2.15271 A12 1.97016 0.00013 0.00719 0.00000 0.00721 1.97737 D1 -0.03391 0.00040 0.03237 0.00000 0.03237 -0.00155 D2 3.07464 0.00155 0.06029 0.00000 0.06029 3.13492 D3 3.10521 0.00069 0.04765 0.00000 0.04765 -3.13033 D4 -0.06943 0.00184 0.07557 0.00000 0.07557 0.00614 D5 -0.91268 -0.00023 -0.07226 0.00000 -0.07228 -0.98496 D6 2.18381 0.00072 -0.03991 0.00000 -0.03990 2.14391 D7 2.23121 -0.00050 -0.08648 0.00000 -0.08649 2.14473 D8 -0.95549 0.00044 -0.05412 0.00000 -0.05411 -1.00960 D9 -3.05911 -0.00189 -0.06355 0.00000 -0.06354 -3.12265 D10 0.05369 -0.00061 -0.04132 0.00000 -0.04131 0.01238 D11 0.03407 -0.00087 -0.02883 0.00000 -0.02884 0.00524 D12 -3.13631 0.00040 -0.00660 0.00000 -0.00661 3.14026 Item Value Threshold Converged? Maximum Force 0.013484 0.000450 NO RMS Force 0.003322 0.000300 NO Maximum Displacement 0.120670 0.001800 NO RMS Displacement 0.043182 0.001200 NO Predicted change in Energy=-8.948669D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.497982 1.753814 -0.079387 2 1 0 -2.176049 2.115524 -0.855163 3 6 0 -1.180146 2.492206 0.982792 4 1 0 -1.563153 3.488456 1.151096 5 1 0 -0.516054 2.150930 1.764637 6 6 0 -0.989259 0.390158 -0.306265 7 1 0 -1.772499 -0.364178 -0.423361 8 6 0 0.302983 0.082314 -0.381018 9 1 0 0.665667 -0.918746 -0.564664 10 1 0 1.094639 0.810208 -0.269847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091988 0.000000 3 C 1.332092 2.124098 0.000000 4 H 2.127750 2.507122 1.080525 0.000000 5 H 2.126572 3.101643 1.081096 1.806052 0.000000 6 C 1.473034 2.164866 2.473199 3.471701 2.759144 7 H 2.163231 2.549162 3.238376 4.167197 3.562549 8 C 2.475554 3.241043 3.141215 4.175122 3.090927 9 H 3.472671 4.167317 4.175672 5.228279 4.030511 10 H 2.765566 3.569853 3.094005 4.031867 2.920786 6 7 8 9 10 6 C 0.000000 7 H 1.093709 0.000000 8 C 1.330506 2.123388 0.000000 9 H 2.125743 2.504430 1.080457 0.000000 10 H 2.126124 3.102133 1.081160 1.805606 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 -0.710444 0.516833 0.196638 2 1 0 -1.016911 1.395116 0.768594 3 6 0 -1.565503 -0.453757 -0.121634 4 1 0 -2.608677 -0.443729 0.159833 5 1 0 -1.284158 -1.328086 -0.691863 6 6 0 0.709165 0.514227 -0.196466 7 1 0 1.014048 1.392867 -0.771999 8 6 0 1.566263 -0.452380 0.121812 9 1 0 2.609983 -0.436626 -0.157090 10 1 0 1.288831 -1.329089 0.690425 --------------------------------------------------------------------- Rotational constants (GHZ): 22.3143837 5.4010727 4.6262205 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 70.5458285265 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 Lowest energy guess from the checkpoint file: "H:\computaional year 3\exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001521 0.000326 0.000876 Ang= -0.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002885 -0.000588 -0.002038 Ang= 0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.465472223017E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-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 0.000752066 -0.000780063 0.000234970 2 1 -0.000494204 0.000278706 -0.000358421 3 6 -0.000021392 0.000678588 0.000266173 4 1 -0.000018863 -0.000299965 -0.000025007 5 1 0.000148502 0.000175274 0.000156051 6 6 -0.002953666 0.000729776 0.000000436 7 1 0.000105999 -0.000207984 -0.000246795 8 6 0.002279405 -0.000685748 -0.000116945 9 1 -0.000013519 0.000100189 0.000114435 10 1 0.000215672 0.000011227 -0.000024895 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953666 RMS 0.000763803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002544616 RMS 0.000509796 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 Update second derivatives using D2CorX and points 7 6 9 8 11 10 13 12 14 ITU= 0 -1 0 -1 0 -1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00210 0.00237 0.00239 0.01916 0.02512 Eigenvalues --- 0.04188 0.04728 0.13813 0.15248 0.15998 Eigenvalues --- 0.16007 0.16037 0.16209 0.20005 0.21610 Eigenvalues --- 0.28381 0.33064 0.35657 0.36529 0.37226 Eigenvalues --- 0.37230 0.37256 0.37384 0.83260 RFO step: Lambda=-6.47055259D-05 EMin= 2.10062901D-03 Quartic linear search produced a step of -0.00001. Iteration 1 RMS(Cart)= 0.03907144 RMS(Int)= 0.00065412 Iteration 2 RMS(Cart)= 0.00078386 RMS(Int)= 0.00001255 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00001255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06356 0.00065 0.00000 0.00224 0.00224 2.06580 R2 2.51729 0.00065 0.00000 -0.00230 -0.00230 2.51499 R3 2.78363 -0.00004 0.00000 -0.00192 -0.00192 2.78172 R4 2.04190 -0.00027 0.00000 -0.00163 -0.00163 2.04027 R5 2.04297 0.00015 0.00000 0.00089 0.00089 2.04386 R6 2.06681 0.00009 0.00000 0.00037 0.00037 2.06718 R7 2.51429 0.00254 0.00000 0.00513 0.00513 2.51942 R8 2.04177 -0.00012 0.00000 -0.00094 -0.00094 2.04082 R9 2.04310 0.00016 0.00000 0.00075 0.00075 2.04385 A1 2.13061 -0.00043 0.00000 -0.00290 -0.00294 2.12767 A2 1.99509 -0.00020 0.00000 -0.00119 -0.00123 1.99385 A3 2.15743 0.00063 0.00000 0.00392 0.00388 2.16131 A4 2.15400 -0.00021 0.00000 -0.00201 -0.00202 2.15198 A5 2.15106 0.00032 0.00000 0.00262 0.00262 2.15368 A6 1.97811 -0.00011 0.00000 -0.00059 -0.00059 1.97752 A7 1.99069 0.00029 0.00000 0.00234 0.00233 1.99302 A8 2.16310 -0.00007 0.00000 -0.00075 -0.00076 2.16234 A9 2.12933 -0.00023 0.00000 -0.00166 -0.00167 2.12766 A10 2.15309 -0.00006 0.00000 -0.00091 -0.00091 2.15218 A11 2.15271 0.00018 0.00000 0.00132 0.00132 2.15402 A12 1.97737 -0.00011 0.00000 -0.00038 -0.00039 1.97698 D1 -0.00155 0.00008 0.00000 -0.00549 -0.00549 -0.00703 D2 3.13492 0.00007 0.00000 -0.00106 -0.00105 3.13387 D3 -3.13033 0.00012 0.00000 0.01205 0.01204 -3.11829 D4 0.00614 0.00011 0.00000 0.01648 0.01648 0.02262 D5 -0.98496 0.00017 0.00000 0.08124 0.08125 -0.90371 D6 2.14391 0.00017 0.00000 0.07486 0.07486 2.21877 D7 2.14473 0.00012 0.00000 0.06492 0.06492 2.20964 D8 -1.00960 0.00012 0.00000 0.05853 0.05852 -0.95107 D9 -3.12265 -0.00008 0.00000 0.00285 0.00285 -3.11980 D10 0.01238 -0.00002 0.00000 0.00900 0.00899 0.02137 D11 0.00524 -0.00008 0.00000 -0.00400 -0.00399 0.00124 D12 3.14026 -0.00002 0.00000 0.00215 0.00215 -3.14077 Item Value Threshold Converged? Maximum Force 0.002545 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.111081 0.001800 NO RMS Displacement 0.039054 0.001200 NO Predicted change in Energy=-3.303679D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505767 1.750443 -0.077174 2 1 0 -2.220827 2.100344 -0.826365 3 6 0 -1.166924 2.494217 0.973169 4 1 0 -1.563523 3.482253 1.152532 5 1 0 -0.467953 2.169483 1.731963 6 6 0 -0.994219 0.391398 -0.318335 7 1 0 -1.773771 -0.359273 -0.477757 8 6 0 0.301829 0.082356 -0.365587 9 1 0 0.666997 -0.914720 -0.562562 10 1 0 1.092305 0.804186 -0.211065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093173 0.000000 3 C 1.330877 2.122302 0.000000 4 H 2.124777 2.501550 1.079665 0.000000 5 H 2.127353 3.101997 1.081565 1.805375 0.000000 6 C 1.472020 2.164060 2.473793 3.470006 2.764465 7 H 2.164069 2.524104 3.258198 4.178441 3.603142 8 C 2.476510 3.263186 3.125152 4.164555 3.057512 9 H 3.472693 4.183267 4.164443 5.220166 4.008150 10 H 2.768268 3.610465 3.059857 4.010593 2.841443 6 7 8 9 10 6 C 0.000000 7 H 1.093903 0.000000 8 C 1.333222 2.125026 0.000000 9 H 2.127259 2.504608 1.079957 0.000000 10 H 2.129668 3.104698 1.081558 1.805291 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 -0.713257 0.522357 0.186562 2 1 0 -1.039485 1.420314 0.717858 3 6 0 -1.557182 -0.460909 -0.117100 4 1 0 -2.605245 -0.443583 0.141629 5 1 0 -1.262193 -1.356021 -0.647702 6 6 0 0.711117 0.523912 -0.184920 7 1 0 1.033139 1.420390 -0.722742 8 6 0 1.559205 -0.459553 0.116783 9 1 0 2.607123 -0.439771 -0.143571 10 1 0 1.267361 -1.356165 0.646577 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0780012 5.4569941 4.6222662 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 70.5623125440 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:\computaional year 3\exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000335 0.001328 -0.000177 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.465140341043E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-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 -0.001309873 -0.002228166 -0.000767342 2 1 0.000014266 0.000298875 -0.000283904 3 6 0.001166792 0.001597912 0.001522845 4 1 -0.000040106 0.000309532 0.000141806 5 1 -0.000161301 0.000034458 0.000061101 6 6 0.000891801 0.000122347 -0.000953254 7 1 0.000334993 -0.000032373 -0.000089102 8 6 -0.000673502 -0.000010623 0.000623708 9 1 -0.000016713 -0.000050686 0.000044000 10 1 -0.000206359 -0.000041275 -0.000299859 ------------------------------------------------------------------- Cartesian Forces: Max 0.002228166 RMS 0.000744840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002693022 RMS 0.000533974 Search for a local minimum. Step number 15 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 7 6 9 8 11 10 13 12 14 15 DE= -3.32D-05 DEPred=-3.30D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 2.5227D-01 4.2949D-01 Trust test= 1.00D+00 RLast= 1.43D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 -1 0 -1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00040 0.00237 0.00709 0.01955 0.02661 Eigenvalues --- 0.04611 0.04743 0.13559 0.14707 0.15995 Eigenvalues --- 0.16009 0.16049 0.16247 0.19425 0.21791 Eigenvalues --- 0.28259 0.35303 0.36264 0.37022 0.37228 Eigenvalues --- 0.37231 0.37249 0.56054 0.82327 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-1.97846386D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01606 -0.01606 Iteration 1 RMS(Cart)= 0.09673946 RMS(Int)= 0.06386718 Iteration 2 RMS(Cart)= 0.09905367 RMS(Int)= 0.00430678 Iteration 3 RMS(Cart)= 0.00641636 RMS(Int)= 0.00041996 Iteration 4 RMS(Cart)= 0.00002383 RMS(Int)= 0.00041964 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06580 0.00028 0.00004 0.01260 0.01263 2.07843 R2 2.51499 0.00269 -0.00004 -0.00455 -0.00459 2.51040 R3 2.78172 0.00024 -0.00003 -0.01030 -0.01033 2.77138 R4 2.04027 0.00032 -0.00003 -0.00878 -0.00880 2.03147 R5 2.04386 -0.00007 0.00001 0.00577 0.00579 2.04965 R6 2.06718 -0.00020 0.00001 0.00189 0.00190 2.06907 R7 2.51942 -0.00086 0.00008 0.01398 0.01406 2.53349 R8 2.04082 0.00003 -0.00002 -0.00586 -0.00587 2.03495 R9 2.04385 -0.00022 0.00001 0.00409 0.00410 2.04795 A1 2.12767 -0.00029 -0.00005 -0.01597 -0.01673 2.11094 A2 1.99385 -0.00005 -0.00002 -0.00733 -0.00806 1.98579 A3 2.16131 0.00035 0.00006 0.02506 0.02441 2.18572 A4 2.15198 0.00011 -0.00003 -0.00966 -0.01034 2.14164 A5 2.15368 0.00003 0.00004 0.01451 0.01390 2.16758 A6 1.97752 -0.00013 -0.00001 -0.00489 -0.00555 1.97198 A7 1.99302 0.00020 0.00004 0.01397 0.01310 2.00612 A8 2.16234 0.00017 -0.00001 -0.00295 -0.00385 2.15849 A9 2.12766 -0.00036 -0.00003 -0.00970 -0.01060 2.11706 A10 2.15218 0.00001 -0.00001 -0.00508 -0.00519 2.14699 A11 2.15402 -0.00008 0.00002 0.00709 0.00701 2.16104 A12 1.97698 0.00007 -0.00001 -0.00201 -0.00212 1.97487 D1 -0.00703 0.00021 -0.00009 0.03368 0.03345 0.02641 D2 3.13387 0.00011 -0.00002 -0.03826 -0.03838 3.09549 D3 -3.11829 -0.00024 0.00019 -0.04111 -0.04081 3.12408 D4 0.02262 -0.00034 0.00026 -0.11305 -0.11264 -0.09002 D5 -0.90371 -0.00018 0.00130 0.30383 0.30478 -0.59893 D6 2.21877 -0.00001 0.00120 0.38116 0.38249 2.60126 D7 2.20964 0.00023 0.00104 0.37327 0.37419 2.58383 D8 -0.95107 0.00040 0.00094 0.45060 0.45190 -0.49917 D9 -3.11980 -0.00014 0.00005 -0.05652 -0.05622 3.10716 D10 0.02137 -0.00033 0.00014 -0.08415 -0.08376 -0.06238 D11 0.00124 0.00005 -0.00006 0.02683 0.02651 0.02776 D12 -3.14077 -0.00015 0.00003 -0.00081 -0.00102 3.14139 Item Value Threshold Converged? Maximum Force 0.002693 0.000450 NO RMS Force 0.000534 0.000300 NO Maximum Displacement 0.529227 0.001800 NO RMS Displacement 0.194019 0.001200 NO Predicted change in Energy=-1.442346D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.569572 1.710181 -0.037431 2 1 0 -2.430124 2.015952 -0.650328 3 6 0 -1.088156 2.507093 0.910167 4 1 0 -1.520942 3.464008 1.139621 5 1 0 -0.270080 2.242703 1.571427 6 6 0 -1.011760 0.406079 -0.410173 7 1 0 -1.746088 -0.327902 -0.757812 8 6 0 0.283779 0.086933 -0.279389 9 1 0 0.676694 -0.884437 -0.527705 10 1 0 1.044395 0.780077 0.060441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099858 0.000000 3 C 1.328447 2.115949 0.000000 4 H 2.112753 2.475358 1.075007 0.000000 5 H 2.135575 3.106992 1.084627 1.800750 0.000000 6 C 1.466552 2.158963 2.482619 3.465842 2.801788 7 H 2.168845 2.443994 3.354434 4.246119 3.769876 8 C 2.475558 3.350220 3.025628 4.083534 2.894758 9 H 3.466716 4.252012 4.084684 5.149617 3.883522 10 H 2.776237 3.755643 2.872698 3.866403 2.479960 6 7 8 9 10 6 C 0.000000 7 H 1.094906 0.000000 8 C 1.340664 2.126344 0.000000 9 H 2.128408 2.496509 1.076848 0.000000 10 H 2.142224 3.111905 1.083730 1.803254 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 -0.725145 0.561050 0.096717 2 1 0 -1.134913 1.520824 0.444012 3 6 0 -1.511243 -0.496530 -0.071643 4 1 0 -2.572553 -0.464040 0.096301 5 1 0 -1.171415 -1.454562 -0.449938 6 6 0 0.728649 0.573839 -0.095874 7 1 0 1.138880 1.524447 -0.452068 8 6 0 1.510761 -0.501350 0.076315 9 1 0 2.573348 -0.487860 -0.097837 10 1 0 1.148525 -1.460864 0.426440 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8262667 5.7888177 4.6261069 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 70.6955510267 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:\computaional year 3\exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000892 0.005520 0.001215 Ang= -0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.470937844387E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-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 -0.002798762 -0.000502160 -0.012587646 2 1 0.001105762 -0.000361682 0.001742717 3 6 0.000970685 0.000055108 0.009389995 4 1 -0.000471544 0.003323363 0.000784161 5 1 0.000131478 0.000728932 -0.002725984 6 6 0.007610270 -0.005351170 0.008280481 7 1 0.001174663 0.001215780 -0.001226721 8 6 -0.006512616 0.003006461 -0.002993717 9 1 0.000590952 -0.001245112 -0.000695427 10 1 -0.001800887 -0.000869521 0.000032141 ------------------------------------------------------------------- Cartesian Forces: Max 0.012587646 RMS 0.004107646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008031668 RMS 0.002430353 Search for a local minimum. Step number 16 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 7 6 9 8 11 10 13 12 14 16 15 DE= 5.80D-04 DEPred=-1.44D-04 R=-4.02D+00 Trust test=-4.02D+00 RLast= 7.83D-01 DXMaxT set to 1.26D-01 ITU= -1 1 0 -1 0 -1 0 -1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.83245. Iteration 1 RMS(Cart)= 0.09615281 RMS(Int)= 0.04199992 Iteration 2 RMS(Cart)= 0.06812216 RMS(Int)= 0.00176715 Iteration 3 RMS(Cart)= 0.00276992 RMS(Int)= 0.00005848 Iteration 4 RMS(Cart)= 0.00000411 RMS(Int)= 0.00005845 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07843 -0.00194 -0.01052 0.00000 -0.01052 2.06791 R2 2.51040 0.00801 0.00382 0.00000 0.00382 2.51422 R3 2.77138 0.00243 0.00860 0.00000 0.00860 2.77998 R4 2.03147 0.00332 0.00733 0.00000 0.00733 2.03880 R5 2.04965 -0.00174 -0.00482 0.00000 -0.00482 2.04483 R6 2.06907 -0.00121 -0.00158 0.00000 -0.00158 2.06749 R7 2.53349 -0.00803 -0.01171 0.00000 -0.01171 2.52178 R8 2.03495 0.00150 0.00489 0.00000 0.00489 2.03984 R9 2.04795 -0.00181 -0.00342 0.00000 -0.00342 2.04454 A1 2.11094 -0.00010 0.01392 0.00000 0.01402 2.12497 A2 1.98579 0.00099 0.00671 0.00000 0.00681 1.99260 A3 2.18572 -0.00084 -0.02032 0.00000 -0.02022 2.16550 A4 2.14164 0.00139 0.00861 0.00000 0.00870 2.15034 A5 2.16758 -0.00123 -0.01157 0.00000 -0.01148 2.15610 A6 1.97198 -0.00003 0.00462 0.00000 0.00471 1.97668 A7 2.00612 -0.00097 -0.01091 0.00000 -0.01078 1.99534 A8 2.15849 0.00240 0.00320 0.00000 0.00333 2.16182 A9 2.11706 -0.00131 0.00883 0.00000 0.00895 2.12601 A10 2.14699 0.00040 0.00432 0.00000 0.00434 2.15132 A11 2.16104 -0.00084 -0.00584 0.00000 -0.00582 2.15521 A12 1.97487 0.00044 0.00176 0.00000 0.00177 1.97664 D1 0.02641 -0.00126 -0.02784 0.00000 -0.02783 -0.00141 D2 3.09549 0.00110 0.03195 0.00000 0.03196 3.12746 D3 3.12408 0.00018 0.03398 0.00000 0.03396 -3.12514 D4 -0.09002 0.00254 0.09377 0.00000 0.09375 0.00373 D5 -0.59893 0.00153 -0.25371 0.00000 -0.25366 -0.85259 D6 2.60126 -0.00055 -0.31841 0.00000 -0.31842 2.28283 D7 2.58383 0.00020 -0.31149 0.00000 -0.31147 2.27235 D8 -0.49917 -0.00187 -0.37618 0.00000 -0.37624 -0.87541 D9 3.10716 0.00143 0.04680 0.00000 0.04676 -3.12926 D10 -0.06238 0.00159 0.06972 0.00000 0.06969 0.00730 D11 0.02776 -0.00079 -0.02207 0.00000 -0.02204 0.00572 D12 3.14139 -0.00063 0.00085 0.00000 0.00089 -3.14091 Item Value Threshold Converged? Maximum Force 0.008032 0.000450 NO RMS Force 0.002430 0.000300 NO Maximum Displacement 0.439081 0.001800 NO RMS Displacement 0.161226 0.001200 NO Predicted change in Energy=-2.877283D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518564 1.743592 -0.071720 2 1 0 -2.259392 2.088087 -0.799713 3 6 0 -1.152072 2.494955 0.963310 4 1 0 -1.553192 3.478832 1.150608 5 1 0 -0.432430 2.178318 1.706780 6 6 0 -0.999200 0.392491 -0.334275 7 1 0 -1.771920 -0.358070 -0.525460 8 6 0 0.299300 0.085179 -0.350569 9 1 0 0.670191 -0.907652 -0.555280 10 1 0 1.085423 0.804956 -0.164861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094293 0.000000 3 C 1.330470 2.121309 0.000000 4 H 2.122815 2.497327 1.078885 0.000000 5 H 2.128787 3.102973 1.082078 1.804653 0.000000 6 C 1.471104 2.163276 2.475369 3.469479 2.770615 7 H 2.164961 2.509288 3.277255 4.192716 3.634611 8 C 2.476432 3.280285 3.104799 4.147546 3.024788 9 H 3.471826 4.197220 4.147830 5.205260 3.981947 10 H 2.769560 3.638303 3.022458 3.980247 2.773633 6 7 8 9 10 6 C 0.000000 7 H 1.094071 0.000000 8 C 1.334469 2.125325 0.000000 9 H 2.127459 2.503365 1.079436 0.000000 10 H 2.131779 3.105973 1.081922 1.804957 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 -0.715987 0.530753 0.171840 2 1 0 -1.058619 1.440248 0.674731 3 6 0 -1.547589 -0.468536 -0.111018 4 1 0 -2.598215 -0.450112 0.133598 5 1 0 -1.242824 -1.374517 -0.618175 6 6 0 0.714748 0.534337 -0.170405 7 1 0 1.054185 1.441588 -0.679000 8 6 0 1.549232 -0.468171 0.111416 9 1 0 2.600136 -0.450603 -0.134497 10 1 0 1.242907 -1.376902 0.612343 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7956388 5.5216728 4.6247519 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 70.5880798450 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 Lowest energy guess from the checkpoint file: "H:\computaional year 3\exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000272 0.001314 0.000200 Ang= -0.16 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000626 -0.004256 -0.001016 Ang= 0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464887219184E-01 A.U. after 10 cycles NFock= 9 Conv=0.21D-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 -0.001314666 -0.001965118 -0.002768509 2 1 0.000137839 0.000173411 0.000090949 3 6 0.000960602 0.001283496 0.002782871 4 1 -0.000101996 0.000805560 0.000249072 5 1 -0.000048661 0.000135240 -0.000405815 6 6 0.002086925 -0.000658789 0.000506774 7 1 0.000462257 0.000157041 -0.000327588 8 6 -0.001770684 0.000480996 0.000152957 9 1 0.000067324 -0.000256701 -0.000082861 10 1 -0.000478941 -0.000155137 -0.000197850 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782871 RMS 0.001059637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003522224 RMS 0.000767848 Search for a local minimum. Step number 17 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 7 6 9 8 11 10 13 12 14 15 17 ITU= 0 -1 1 0 -1 0 -1 0 -1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00057 0.00239 0.01978 0.02477 0.02634 Eigenvalues --- 0.04434 0.04755 0.13429 0.15094 0.15993 Eigenvalues --- 0.16011 0.16077 0.16257 0.19872 0.21890 Eigenvalues --- 0.28330 0.35495 0.36277 0.37047 0.37226 Eigenvalues --- 0.37231 0.37239 0.57600 0.86268 RFO step: Lambda=-9.73180011D-05 EMin= 5.67919710D-04 Quartic linear search produced a step of 0.03881. Iteration 1 RMS(Cart)= 0.07351388 RMS(Int)= 0.00223632 Iteration 2 RMS(Cart)= 0.00305577 RMS(Int)= 0.00002199 Iteration 3 RMS(Cart)= 0.00000277 RMS(Int)= 0.00002194 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06791 -0.00010 0.00008 0.00300 0.00308 2.07100 R2 2.51422 0.00352 -0.00003 0.01038 0.01035 2.52458 R3 2.77998 0.00052 -0.00007 -0.00086 -0.00093 2.77906 R4 2.03880 0.00082 -0.00006 0.00015 0.00009 2.03889 R5 2.04483 -0.00035 0.00004 0.00014 0.00018 2.04501 R6 2.06749 -0.00038 0.00001 -0.00065 -0.00064 2.06685 R7 2.52178 -0.00214 0.00009 -0.00262 -0.00252 2.51926 R8 2.03984 0.00027 -0.00004 -0.00062 -0.00066 2.03918 R9 2.04454 -0.00049 0.00003 -0.00058 -0.00055 2.04398 A1 2.12497 -0.00019 -0.00010 -0.00490 -0.00501 2.11996 A2 1.99260 0.00018 -0.00005 -0.00045 -0.00050 1.99210 A3 2.16550 0.00001 0.00016 0.00526 0.00542 2.17091 A4 2.15034 0.00033 -0.00006 -0.00286 -0.00295 2.14739 A5 2.15610 -0.00024 0.00009 0.00557 0.00564 2.16174 A6 1.97668 -0.00009 -0.00003 -0.00257 -0.00263 1.97406 A7 1.99534 0.00008 0.00009 0.00525 0.00528 2.00062 A8 2.16182 0.00037 -0.00002 0.00052 0.00044 2.16226 A9 2.12601 -0.00045 -0.00006 -0.00587 -0.00598 2.12003 A10 2.15132 0.00009 -0.00003 -0.00209 -0.00212 2.14920 A11 2.15521 -0.00024 0.00005 0.00275 0.00280 2.15801 A12 1.97664 0.00015 -0.00001 -0.00068 -0.00070 1.97595 D1 -0.00141 -0.00003 0.00022 -0.01635 -0.01613 -0.01754 D2 3.12746 0.00027 -0.00025 -0.00328 -0.00352 3.12393 D3 -3.12514 -0.00016 -0.00027 -0.01035 -0.01062 -3.13576 D4 0.00373 0.00014 -0.00073 0.00272 0.00198 0.00571 D5 -0.85259 0.00012 0.00198 0.15011 0.15212 -0.70046 D6 2.28283 -0.00009 0.00249 0.13120 0.13366 2.41649 D7 2.27235 0.00024 0.00243 0.14447 0.14693 2.41928 D8 -0.87541 0.00003 0.00294 0.12556 0.12846 -0.74695 D9 -3.12926 0.00013 -0.00037 0.00125 0.00086 -3.12840 D10 0.00730 -0.00001 -0.00055 -0.00242 -0.00299 0.00431 D11 0.00572 -0.00008 0.00017 -0.01898 -0.01878 -0.01306 D12 -3.14091 -0.00023 -0.00001 -0.02265 -0.02263 3.11965 Item Value Threshold Converged? Maximum Force 0.003522 0.000450 NO RMS Force 0.000768 0.000300 NO Maximum Displacement 0.215370 0.001800 NO RMS Displacement 0.073289 0.001200 NO Predicted change in Energy=-5.259094D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539330 1.730194 -0.061720 2 1 0 -2.338983 2.052545 -0.738253 3 6 0 -1.128021 2.500952 0.948981 4 1 0 -1.539399 3.478194 1.148644 5 1 0 -0.353817 2.214993 1.648935 6 6 0 -1.004942 0.392228 -0.356639 7 1 0 -1.759176 -0.347642 -0.639429 8 6 0 0.291708 0.084783 -0.318929 9 1 0 0.671769 -0.898561 -0.549177 10 1 0 1.068337 0.793002 -0.063595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095925 0.000000 3 C 1.335948 2.124677 0.000000 4 H 2.126142 2.496435 1.078934 0.000000 5 H 2.137009 3.109009 1.082174 1.803212 0.000000 6 C 1.470613 2.163781 2.483245 3.474867 2.787249 7 H 2.167829 2.471202 3.322030 4.228773 3.711972 8 C 2.475123 3.311865 3.075890 4.125768 2.971024 9 H 3.469428 4.220119 4.128003 5.189204 3.946865 10 H 2.770967 3.694785 2.960809 3.934471 2.641466 6 7 8 9 10 6 C 0.000000 7 H 1.093731 0.000000 8 C 1.333133 2.120339 0.000000 9 H 2.124751 2.494224 1.079086 0.000000 10 H 2.131896 3.102819 1.081630 1.804008 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 -0.717539 0.546949 0.145774 2 1 0 -1.087839 1.485395 0.573851 3 6 0 -1.537296 -0.479046 -0.099362 4 1 0 -2.593407 -0.453518 0.119903 5 1 0 -1.216587 -1.416231 -0.535172 6 6 0 0.723570 0.546962 -0.147322 7 1 0 1.102705 1.481770 -0.569977 8 6 0 1.532195 -0.483939 0.098876 9 1 0 2.590673 -0.466507 -0.110279 10 1 0 1.198879 -1.416461 0.533878 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3700308 5.6212035 4.6138342 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 70.6043041299 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:\computaional year 3\exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000363 0.002063 0.001439 Ang= 0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464891761074E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-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 -0.000496846 0.001108917 0.002325153 2 1 0.001052981 0.000240681 0.000683473 3 6 -0.000264879 -0.001886663 -0.002710534 4 1 -0.000438456 0.000464362 0.000303173 5 1 -0.000567051 -0.000359626 -0.000852092 6 6 0.000057282 0.001216409 -0.000312146 7 1 -0.000069389 0.000095365 0.000523632 8 6 0.000737241 -0.000225715 0.000055440 9 1 0.000368881 -0.000550716 -0.000170579 10 1 -0.000379764 -0.000103013 0.000154481 ------------------------------------------------------------------- Cartesian Forces: Max 0.002710534 RMS 0.000899690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003885095 RMS 0.000827705 Search for a local minimum. Step number 18 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 11 13 14 16 15 17 18 DE= 4.54D-07 DEPred=-5.26D-05 R=-8.64D-03 Trust test=-8.64D-03 RLast= 2.84D-01 DXMaxT set to 6.31D-02 ITU= -1 0 -1 1 0 -1 0 -1 0 -1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00067 0.00311 0.01702 0.02604 0.02638 Eigenvalues --- 0.04622 0.04776 0.13313 0.15228 0.15923 Eigenvalues --- 0.16014 0.16037 0.16212 0.19703 0.22450 Eigenvalues --- 0.28609 0.35611 0.36850 0.37153 0.37185 Eigenvalues --- 0.37234 0.37248 0.70786 0.82100 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-3.36340040D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49274 0.50726 Iteration 1 RMS(Cart)= 0.01546024 RMS(Int)= 0.00015566 Iteration 2 RMS(Cart)= 0.00018200 RMS(Int)= 0.00001664 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07100 -0.00112 -0.00156 -0.00091 -0.00247 2.06853 R2 2.52458 -0.00389 -0.00525 0.00318 -0.00207 2.52251 R3 2.77906 -0.00018 0.00047 0.00099 0.00146 2.78052 R4 2.03889 0.00064 -0.00005 0.00215 0.00211 2.04100 R5 2.04501 -0.00086 -0.00009 -0.00188 -0.00197 2.04304 R6 2.06685 -0.00015 0.00033 -0.00104 -0.00071 2.06614 R7 2.51926 0.00091 0.00128 0.00098 0.00226 2.52152 R8 2.03918 0.00067 0.00034 0.00129 0.00163 2.04081 R9 2.04398 -0.00030 0.00028 -0.00134 -0.00106 2.04293 A1 2.11996 -0.00025 0.00254 -0.00298 -0.00048 2.11948 A2 1.99210 0.00072 0.00025 0.00325 0.00346 1.99556 A3 2.17091 -0.00047 -0.00275 0.00001 -0.00278 2.16814 A4 2.14739 0.00047 0.00150 0.00169 0.00318 2.15057 A5 2.16174 -0.00091 -0.00286 -0.00254 -0.00541 2.15633 A6 1.97406 0.00044 0.00133 0.00085 0.00217 1.97623 A7 2.00062 -0.00056 -0.00268 0.00053 -0.00218 1.99845 A8 2.16226 0.00076 -0.00023 0.00291 0.00265 2.16492 A9 2.12003 -0.00019 0.00303 -0.00323 -0.00022 2.11981 A10 2.14920 0.00033 0.00108 0.00085 0.00192 2.15112 A11 2.15801 -0.00038 -0.00142 -0.00155 -0.00297 2.15504 A12 1.97595 0.00005 0.00035 0.00067 0.00102 1.97697 D1 -0.01754 0.00037 0.00818 0.03631 0.04448 0.02694 D2 3.12393 0.00009 0.00179 0.03011 0.03189 -3.12736 D3 -3.13576 0.00013 0.00539 0.02087 0.02627 -3.10949 D4 0.00571 -0.00015 -0.00101 0.01468 0.01368 0.01939 D5 -0.70046 -0.00028 -0.07717 0.04341 -0.03378 -0.73424 D6 2.41649 0.00001 -0.06780 0.05291 -0.01489 2.40160 D7 2.41928 -0.00007 -0.07453 0.05777 -0.01677 2.40252 D8 -0.74695 0.00022 -0.06516 0.06726 0.00212 -0.74483 D9 -3.12840 -0.00011 -0.00044 0.02477 0.02434 -3.10405 D10 0.00431 0.00002 0.00152 0.01945 0.02098 0.02529 D11 -0.01306 0.00020 0.00953 0.03495 0.04446 0.03140 D12 3.11965 0.00033 0.01148 0.02963 0.04110 -3.12244 Item Value Threshold Converged? Maximum Force 0.003885 0.000450 NO RMS Force 0.000828 0.000300 NO Maximum Displacement 0.036882 0.001800 NO RMS Displacement 0.015462 0.001200 NO Predicted change in Energy=-4.272211D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541381 1.731770 -0.064289 2 1 0 -2.329767 2.061105 -0.748520 3 6 0 -1.127973 2.502508 0.944122 4 1 0 -1.552962 3.471451 1.161009 5 1 0 -0.344126 2.217064 1.631838 6 6 0 -1.005364 0.392956 -0.356245 7 1 0 -1.762089 -0.350866 -0.619912 8 6 0 0.291890 0.083004 -0.317556 9 1 0 0.674564 -0.895606 -0.566897 10 1 0 1.065354 0.787302 -0.044732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094616 0.000000 3 C 1.334854 2.122305 0.000000 4 H 2.127905 2.497760 1.080049 0.000000 5 H 2.132082 3.103739 1.081132 1.804563 0.000000 6 C 1.471386 2.165789 2.481169 3.475494 2.777963 7 H 2.166750 2.481209 3.315125 4.222029 3.698008 8 C 2.478600 3.312355 3.076011 4.131732 2.959538 9 H 3.473634 4.219138 4.132735 5.197953 3.944728 10 H 2.772629 3.693878 2.954733 3.938788 2.615673 6 7 8 9 10 6 C 0.000000 7 H 1.093355 0.000000 8 C 1.334330 2.120965 0.000000 9 H 2.127657 2.497365 1.079948 0.000000 10 H 2.130827 3.101725 1.081071 1.804869 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 -0.719931 0.547491 0.146329 2 1 0 -1.090563 1.478122 0.587627 3 6 0 -1.535642 -0.480591 -0.097595 4 1 0 -2.597482 -0.452728 0.097916 5 1 0 -1.204335 -1.418972 -0.520116 6 6 0 0.721892 0.547653 -0.147137 7 1 0 1.095016 1.476504 -0.586956 8 6 0 1.534145 -0.482199 0.097986 9 1 0 2.597017 -0.456208 -0.091527 10 1 0 1.197563 -1.420847 0.515559 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3940189 5.6199437 4.6130278 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 70.6081524956 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:\computaional year 3\exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000070 0.000106 -0.000815 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.465147155334E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-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 0.000758748 0.000694771 0.000946795 2 1 -0.000091166 -0.000408172 0.000767468 3 6 -0.000889485 -0.001147641 -0.001105140 4 1 0.000399155 0.000264547 -0.000429184 5 1 -0.000401061 -0.000295365 0.000139795 6 6 0.001227499 0.000527073 0.000742224 7 1 -0.000037737 0.000272656 -0.000746085 8 6 -0.000932123 0.000193954 -0.000422548 9 1 -0.000069534 -0.000261159 0.000685242 10 1 0.000035704 0.000159337 -0.000578567 ------------------------------------------------------------------- Cartesian Forces: Max 0.001227499 RMS 0.000624136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002009995 RMS 0.000507943 Search for a local minimum. Step number 19 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 11 10 13 12 14 16 15 17 18 19 DE= 2.55D-05 DEPred=-4.27D-05 R=-5.98D-01 Trust test=-5.98D-01 RLast= 1.02D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 1 0 -1 0 -1 0 -1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00044 0.01722 0.02133 0.02427 0.02631 Eigenvalues --- 0.04704 0.04773 0.13243 0.15512 0.15850 Eigenvalues --- 0.16017 0.16018 0.16212 0.19689 0.22147 Eigenvalues --- 0.28595 0.35583 0.36683 0.37144 0.37216 Eigenvalues --- 0.37233 0.37249 0.71541 0.85151 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-2.32844455D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.23476 0.43244 0.33280 Iteration 1 RMS(Cart)= 0.01717110 RMS(Int)= 0.00021345 Iteration 2 RMS(Cart)= 0.00023656 RMS(Int)= 0.00000561 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06853 -0.00054 0.00087 -0.00145 -0.00059 2.06794 R2 2.52251 -0.00201 -0.00186 -0.00085 -0.00272 2.51979 R3 2.78052 -0.00067 -0.00081 0.00049 -0.00032 2.78020 R4 2.04100 -0.00001 -0.00164 0.00180 0.00016 2.04115 R5 2.04304 -0.00012 0.00145 -0.00163 -0.00019 2.04286 R6 2.06614 0.00002 0.00076 -0.00068 0.00008 2.06622 R7 2.52152 -0.00097 -0.00089 0.00041 -0.00048 2.52104 R8 2.04081 0.00005 -0.00103 0.00124 0.00021 2.04101 R9 2.04293 -0.00002 0.00099 -0.00099 0.00000 2.04293 A1 2.11948 -0.00008 0.00204 -0.00227 -0.00023 2.11924 A2 1.99556 0.00001 -0.00248 0.00268 0.00020 1.99576 A3 2.16814 0.00007 0.00032 -0.00040 -0.00008 2.16806 A4 2.15057 0.00003 -0.00145 0.00193 0.00048 2.15105 A5 2.15633 -0.00016 0.00226 -0.00296 -0.00069 2.15564 A6 1.97623 0.00014 -0.00079 0.00104 0.00026 1.97648 A7 1.99845 -0.00036 -0.00009 -0.00087 -0.00095 1.99749 A8 2.16492 0.00046 -0.00218 0.00300 0.00083 2.16575 A9 2.11981 -0.00009 0.00216 -0.00214 0.00003 2.11984 A10 2.15112 -0.00002 -0.00077 0.00106 0.00030 2.15142 A11 2.15504 0.00000 0.00134 -0.00146 -0.00012 2.15492 A12 1.97697 0.00002 -0.00055 0.00042 -0.00013 1.97684 D1 0.02694 -0.00064 -0.02867 0.00011 -0.02855 -0.00161 D2 -3.12736 -0.00050 -0.02323 0.00137 -0.02185 3.13398 D3 -3.10949 -0.00045 -0.01657 0.00041 -0.01616 -3.12566 D4 0.01939 -0.00032 -0.01113 0.00168 -0.00946 0.00993 D5 -0.73424 0.00012 -0.02478 0.02454 -0.00023 -0.73447 D6 2.40160 -0.00004 -0.03309 0.02284 -0.01023 2.39137 D7 2.40252 -0.00005 -0.03607 0.02424 -0.01184 2.39068 D8 -0.74483 -0.00022 -0.04437 0.02254 -0.02184 -0.76666 D9 -3.10405 -0.00054 -0.01891 -0.00641 -0.02532 -3.12938 D10 0.02529 -0.00042 -0.01506 -0.00401 -0.01907 0.00622 D11 0.03140 -0.00071 -0.02778 -0.00822 -0.03600 -0.00460 D12 -3.12244 -0.00060 -0.02392 -0.00582 -0.02974 3.13101 Item Value Threshold Converged? Maximum Force 0.002010 0.000450 NO RMS Force 0.000508 0.000300 NO Maximum Displacement 0.063875 0.001800 NO RMS Displacement 0.017161 0.001200 NO Predicted change in Energy=-5.883035D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.537427 1.733927 -0.064549 2 1 0 -2.324567 2.063050 -0.749819 3 6 0 -1.133103 2.500060 0.949137 4 1 0 -1.546636 3.476404 1.155121 5 1 0 -0.364085 2.206000 1.649691 6 6 0 -1.003087 0.393929 -0.353277 7 1 0 -1.761419 -0.348743 -0.615741 8 6 0 0.294159 0.084004 -0.324075 9 1 0 0.672915 -0.902109 -0.549136 10 1 0 1.071396 0.794166 -0.078533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094306 0.000000 3 C 1.333416 2.120617 0.000000 4 H 2.126948 2.496306 1.080132 0.000000 5 H 2.130305 3.101865 1.081034 1.804703 0.000000 6 C 1.471217 2.165530 2.479713 3.474531 2.775573 7 H 2.165986 2.480293 3.310484 4.220643 3.689367 8 C 2.478772 3.309926 3.081473 4.133392 2.971852 9 H 3.474064 4.221058 4.132950 5.196371 3.945953 10 H 2.772959 3.686903 2.970858 3.945934 2.653420 6 7 8 9 10 6 C 0.000000 7 H 1.093396 0.000000 8 C 1.334075 2.120788 0.000000 9 H 2.127688 2.497325 1.080058 0.000000 10 H 2.130529 3.101560 1.081073 1.804883 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 -0.719847 0.544058 0.150212 2 1 0 -1.089024 1.474148 0.593097 3 6 0 -1.537553 -0.478778 -0.101105 4 1 0 -2.596028 -0.457177 0.113026 5 1 0 -1.210696 -1.409389 -0.543556 6 6 0 0.720378 0.545095 -0.150170 7 1 0 1.089803 1.474494 -0.592048 8 6 0 1.537287 -0.479283 0.100954 9 1 0 2.595330 -0.460083 -0.115154 10 1 0 1.209027 -1.408547 0.545287 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4740813 5.6019797 4.6144703 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 70.6074074860 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:\computaional year 3\exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000331 -0.000304 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464546538552E-01 A.U. after 11 cycles NFock= 10 Conv=0.25D-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 -0.000364400 -0.000438683 -0.000108691 2 1 0.000204129 -0.000075800 0.000132033 3 6 0.000132165 0.000065040 -0.000096796 4 1 0.000012964 0.000027819 -0.000035187 5 1 -0.000045768 -0.000105212 0.000062467 6 6 0.000962788 0.000439080 -0.000071155 7 1 -0.000110654 -0.000029059 0.000069846 8 6 -0.000738276 0.000091085 0.000124463 9 1 -0.000035833 -0.000002613 -0.000049269 10 1 -0.000017115 0.000028343 -0.000027711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962788 RMS 0.000268912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000795480 RMS 0.000178490 Search for a local minimum. Step number 20 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 8 11 10 13 12 14 16 15 17 18 19 20 DE= -6.01D-05 DEPred=-5.88D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.46D-02 DXNew= 8.4090D-02 2.2371D-01 Trust test= 1.02D+00 RLast= 7.46D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 0 -1 1 0 -1 0 -1 0 -1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00081 0.01999 0.02114 0.02525 0.02640 Eigenvalues --- 0.04713 0.04777 0.13409 0.14933 0.15796 Eigenvalues --- 0.16001 0.16029 0.16267 0.19832 0.20697 Eigenvalues --- 0.29157 0.35290 0.36299 0.37156 0.37224 Eigenvalues --- 0.37231 0.37605 0.74559 0.84425 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-1.63481228D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85348 -0.00302 0.02471 0.12483 Iteration 1 RMS(Cart)= 0.01022031 RMS(Int)= 0.00004567 Iteration 2 RMS(Cart)= 0.00005599 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06794 -0.00025 0.00007 -0.00076 -0.00069 2.06725 R2 2.51979 -0.00003 -0.00058 0.00061 0.00002 2.51982 R3 2.78020 -0.00047 -0.00006 -0.00090 -0.00095 2.77924 R4 2.04115 0.00001 -0.00035 0.00039 0.00004 2.04119 R5 2.04286 0.00004 0.00030 -0.00016 0.00014 2.04300 R6 2.06622 0.00008 0.00018 0.00014 0.00032 2.06654 R7 2.52104 -0.00080 0.00005 -0.00107 -0.00102 2.52001 R8 2.04101 0.00000 -0.00019 0.00027 0.00008 2.04110 R9 2.04293 0.00000 0.00023 -0.00012 0.00011 2.04304 A1 2.11924 0.00008 0.00073 0.00013 0.00086 2.12011 A2 1.99576 0.00005 -0.00048 0.00047 -0.00002 1.99574 A3 2.16806 -0.00013 -0.00025 -0.00055 -0.00080 2.16726 A4 2.15105 0.00002 -0.00018 0.00042 0.00024 2.15130 A5 2.15564 -0.00007 0.00021 -0.00068 -0.00047 2.15516 A6 1.97648 0.00005 -0.00003 0.00025 0.00022 1.97670 A7 1.99749 -0.00014 -0.00019 -0.00090 -0.00110 1.99640 A8 2.16575 0.00015 -0.00057 0.00108 0.00050 2.16625 A9 2.11984 -0.00001 0.00078 -0.00015 0.00062 2.12046 A10 2.15142 -0.00004 -0.00007 0.00004 -0.00003 2.15139 A11 2.15492 -0.00001 0.00011 -0.00014 -0.00003 2.15489 A12 1.97684 0.00005 -0.00005 0.00009 0.00005 1.97688 D1 -0.00161 0.00001 -0.00045 0.00056 0.00011 -0.00151 D2 3.13398 -0.00005 -0.00113 -0.00052 -0.00165 3.13233 D3 -3.12566 -0.00008 -0.00023 -0.00267 -0.00291 -3.12856 D4 0.00993 -0.00014 -0.00091 -0.00375 -0.00466 0.00527 D5 -0.73447 -0.00008 -0.01390 -0.00704 -0.02095 -0.75542 D6 2.39137 -0.00002 -0.01296 -0.00547 -0.01843 2.37294 D7 2.39068 0.00000 -0.01410 -0.00402 -0.01812 2.37256 D8 -0.76666 0.00006 -0.01315 -0.00245 -0.01560 -0.78226 D9 -3.12938 0.00001 -0.00004 0.00014 0.00010 -3.12927 D10 0.00622 -0.00006 0.00003 -0.00159 -0.00156 0.00466 D11 -0.00460 0.00007 0.00097 0.00181 0.00278 -0.00182 D12 3.13101 0.00000 0.00104 0.00008 0.00112 3.13212 Item Value Threshold Converged? Maximum Force 0.000795 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.027913 0.001800 NO RMS Displacement 0.010224 0.001200 NO Predicted change in Energy=-2.339948D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.535228 1.734807 -0.065577 2 1 0 -2.314103 2.066850 -0.758255 3 6 0 -1.136110 2.499173 0.951518 4 1 0 -1.546354 3.477704 1.153766 5 1 0 -0.375909 2.200302 1.659730 6 6 0 -1.002101 0.394002 -0.350204 7 1 0 -1.762843 -0.350491 -0.600970 8 6 0 0.294841 0.084548 -0.327997 9 1 0 0.672242 -0.902778 -0.550201 10 1 0 1.073711 0.796570 -0.092990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093939 0.000000 3 C 1.333429 2.120824 0.000000 4 H 2.127114 2.497153 1.080151 0.000000 5 H 2.130115 3.101783 1.081108 1.804909 0.000000 6 C 1.470712 2.164780 2.478746 3.473810 2.773927 7 H 2.164930 2.484383 3.305087 4.216758 3.679795 8 C 2.478178 3.304728 3.084671 4.135109 2.979493 9 H 3.473419 4.216661 4.135042 5.197528 3.951142 10 H 2.772652 3.678786 2.978786 3.950648 2.672805 6 7 8 9 10 6 C 0.000000 7 H 1.093564 0.000000 8 C 1.333534 2.120810 0.000000 9 H 2.127219 2.497446 1.080102 0.000000 10 H 2.130074 3.101585 1.081130 1.804994 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 -0.719058 0.542646 0.153065 2 1 0 -1.083861 1.468927 0.606523 3 6 0 -1.539032 -0.477299 -0.102643 4 1 0 -2.596229 -0.457158 0.117938 5 1 0 -1.215333 -1.403354 -0.556994 6 6 0 0.719437 0.542974 -0.153082 7 1 0 1.084384 1.468887 -0.606272 8 6 0 1.538801 -0.477598 0.102628 9 1 0 2.595937 -0.458316 -0.118078 10 1 0 1.214223 -1.403325 0.557074 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5253754 5.5909653 4.6170961 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 70.6083787229 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:\computaional year 3\exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 -0.000273 -0.000029 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464524087564E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-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 -0.000121654 0.000098089 -0.000035023 2 1 0.000039704 -0.000001566 0.000054426 3 6 -0.000003819 -0.000004782 -0.000024871 4 1 -0.000002737 -0.000010023 -0.000021056 5 1 0.000005335 -0.000037350 -0.000009294 6 6 0.000289063 0.000009203 0.000072889 7 1 -0.000053192 -0.000056532 -0.000026434 8 6 -0.000124246 -0.000003653 -0.000000384 9 1 -0.000013975 -0.000005824 -0.000014690 10 1 -0.000014479 0.000012437 0.000004436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289063 RMS 0.000069490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149375 RMS 0.000042807 Search for a local minimum. Step number 21 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 7 8 11 10 13 12 14 16 15 17 18 19 20 21 DE= -2.25D-06 DEPred=-2.34D-06 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 3.74D-02 DXNew= 1.4142D-01 1.1228D-01 Trust test= 9.59D-01 RLast= 3.74D-02 DXMaxT set to 1.12D-01 ITU= 1 1 -1 -1 0 -1 1 0 -1 0 -1 0 -1 0 -1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00088 0.02006 0.02095 0.02562 0.02652 Eigenvalues --- 0.04748 0.04928 0.13327 0.13996 0.15836 Eigenvalues --- 0.16005 0.16030 0.16326 0.19601 0.19986 Eigenvalues --- 0.31180 0.34954 0.36044 0.37158 0.37230 Eigenvalues --- 0.37318 0.37582 0.75541 0.80314 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.05490783D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07258 -0.00043 -0.00771 -0.02669 -0.03775 Iteration 1 RMS(Cart)= 0.00213868 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06725 -0.00006 -0.00014 -0.00010 -0.00024 2.06701 R2 2.51982 -0.00007 0.00006 -0.00013 -0.00006 2.51975 R3 2.77924 0.00006 -0.00003 0.00019 0.00016 2.77940 R4 2.04119 -0.00001 0.00015 -0.00014 0.00002 2.04121 R5 2.04300 0.00001 -0.00012 0.00012 -0.00001 2.04299 R6 2.06654 0.00008 -0.00004 0.00030 0.00026 2.06680 R7 2.52001 -0.00015 -0.00006 -0.00015 -0.00021 2.51981 R8 2.04110 0.00000 0.00010 -0.00004 0.00006 2.04115 R9 2.04304 0.00000 -0.00008 0.00007 -0.00001 2.04303 A1 2.12011 0.00001 -0.00017 0.00008 -0.00010 2.12001 A2 1.99574 0.00006 0.00022 0.00019 0.00041 1.99615 A3 2.16726 -0.00008 -0.00004 -0.00027 -0.00031 2.16694 A4 2.15130 0.00000 0.00015 -0.00013 0.00001 2.15131 A5 2.15516 -0.00004 -0.00022 -0.00006 -0.00028 2.15489 A6 1.97670 0.00004 0.00007 0.00019 0.00026 1.97696 A7 1.99640 -0.00002 -0.00009 -0.00006 -0.00015 1.99625 A8 2.16625 0.00005 0.00028 0.00014 0.00043 2.16668 A9 2.12046 -0.00003 -0.00019 -0.00009 -0.00028 2.12018 A10 2.15139 -0.00001 0.00006 -0.00013 -0.00007 2.15132 A11 2.15489 -0.00001 -0.00010 0.00003 -0.00006 2.15483 A12 1.97688 0.00002 0.00003 0.00010 0.00013 1.97701 D1 -0.00151 0.00000 0.00021 -0.00038 -0.00018 -0.00168 D2 3.13233 0.00000 0.00023 -0.00053 -0.00031 3.13202 D3 -3.12856 -0.00001 -0.00009 -0.00029 -0.00038 -3.12894 D4 0.00527 -0.00001 -0.00006 -0.00044 -0.00051 0.00476 D5 -0.75542 0.00001 0.00203 0.00199 0.00402 -0.75141 D6 2.37294 0.00000 0.00201 0.00180 0.00381 2.37675 D7 2.37256 0.00001 0.00230 0.00190 0.00420 2.37676 D8 -0.78226 0.00000 0.00228 0.00172 0.00400 -0.77827 D9 -3.12927 0.00001 -0.00022 0.00050 0.00028 -3.12899 D10 0.00466 0.00001 -0.00025 0.00033 0.00008 0.00474 D11 -0.00182 0.00001 -0.00024 0.00030 0.00006 -0.00175 D12 3.13212 0.00000 -0.00027 0.00013 -0.00014 3.13198 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.005969 0.001800 NO RMS Displacement 0.002138 0.001200 NO Predicted change in Energy=-1.367128D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.536068 1.734586 -0.065371 2 1 0 -2.316513 2.066053 -0.756358 3 6 0 -1.135449 2.499313 0.950820 4 1 0 -1.545878 3.477636 1.153740 5 1 0 -0.373754 2.200683 1.657521 6 6 0 -1.002058 0.394204 -0.350766 7 1 0 -1.762368 -0.350141 -0.603871 8 6 0 0.294705 0.084591 -0.326975 9 1 0 0.672285 -0.902494 -0.550090 10 1 0 1.073244 0.796256 -0.089832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093813 0.000000 3 C 1.333396 2.120632 0.000000 4 H 2.127099 2.496982 1.080160 0.000000 5 H 2.129924 3.101491 1.081104 1.805071 0.000000 6 C 1.470796 2.165035 2.478588 3.473734 2.773328 7 H 2.165013 2.483611 3.305975 4.217575 3.680876 8 C 2.478437 3.305906 3.083663 4.134370 2.977063 9 H 3.473610 4.217551 4.134358 5.197002 3.949361 10 H 2.773008 3.680638 2.976858 3.949186 2.668232 6 7 8 9 10 6 C 0.000000 7 H 1.093701 0.000000 8 C 1.333424 2.120663 0.000000 9 H 2.127106 2.497103 1.080132 0.000000 10 H 2.129932 3.101477 1.081123 1.805092 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 -0.719400 0.543160 0.152292 2 1 0 -1.085294 1.469966 0.603489 3 6 0 -1.538467 -0.477762 -0.102250 4 1 0 -2.595887 -0.457901 0.117328 5 1 0 -1.213501 -1.404302 -0.554696 6 6 0 0.719507 0.543240 -0.152320 7 1 0 1.085384 1.469998 -0.603358 8 6 0 1.538407 -0.477845 0.102252 9 1 0 2.595818 -0.458164 -0.117249 10 1 0 1.213190 -1.404347 0.554640 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5158530 5.5942338 4.6171650 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 70.6104234909 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:\computaional year 3\exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 0.000072 -0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522550182E-01 A.U. after 9 cycles NFock= 8 Conv=0.72D-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 -0.000037891 -0.000005407 -0.000051591 2 1 0.000010423 -0.000011798 0.000006652 3 6 0.000001711 0.000032457 0.000034014 4 1 0.000003659 -0.000017353 -0.000010137 5 1 0.000014604 -0.000008513 0.000008407 6 6 0.000020813 0.000031800 0.000021229 7 1 -0.000023076 -0.000017440 -0.000006546 8 6 0.000012643 -0.000014694 -0.000006309 9 1 -0.000007744 0.000004779 -0.000000565 10 1 0.000004859 0.000006170 0.000004844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051591 RMS 0.000018942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034385 RMS 0.000011647 Search for a local minimum. Step number 22 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 8 11 10 13 12 14 16 15 17 18 19 20 21 22 DE= -1.54D-07 DEPred=-1.37D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 8.11D-03 DXMaxT set to 1.12D-01 ITU= 0 1 1 -1 -1 0 -1 1 0 -1 0 -1 0 -1 0 -1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00086 0.01997 0.02113 0.02596 0.02654 Eigenvalues --- 0.04760 0.04938 0.12173 0.13694 0.15974 Eigenvalues --- 0.16021 0.16039 0.16334 0.18524 0.20102 Eigenvalues --- 0.32247 0.34499 0.35692 0.37119 0.37168 Eigenvalues --- 0.37232 0.37825 0.76493 0.85023 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-7.86669273D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.12270 -0.11389 -0.01595 0.00272 0.00441 Iteration 1 RMS(Cart)= 0.00024748 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06701 -0.00002 -0.00002 -0.00006 -0.00008 2.06693 R2 2.51975 0.00003 0.00002 0.00003 0.00006 2.51981 R3 2.77940 -0.00001 0.00001 -0.00005 -0.00004 2.77936 R4 2.04121 -0.00002 -0.00001 -0.00004 -0.00005 2.04116 R5 2.04299 0.00002 0.00001 0.00003 0.00004 2.04303 R6 2.06680 0.00003 0.00004 0.00006 0.00010 2.06689 R7 2.51981 0.00001 -0.00004 0.00004 0.00000 2.51981 R8 2.04115 -0.00001 0.00000 -0.00001 -0.00001 2.04114 R9 2.04303 0.00001 0.00000 0.00002 0.00002 2.04305 A1 2.12001 0.00002 0.00000 0.00009 0.00009 2.12010 A2 1.99615 0.00000 0.00003 0.00001 0.00004 1.99620 A3 2.16694 -0.00002 -0.00003 -0.00010 -0.00014 2.16681 A4 2.15131 -0.00001 -0.00001 -0.00002 -0.00004 2.15128 A5 2.15489 0.00000 -0.00001 -0.00005 -0.00005 2.15483 A6 1.97696 0.00001 0.00002 0.00007 0.00009 1.97706 A7 1.99625 -0.00001 -0.00001 -0.00006 -0.00007 1.99618 A8 2.16668 0.00001 0.00004 0.00006 0.00009 2.16677 A9 2.12018 0.00000 -0.00003 0.00000 -0.00002 2.12016 A10 2.15132 -0.00001 -0.00002 -0.00003 -0.00005 2.15128 A11 2.15483 0.00000 0.00001 -0.00001 0.00000 2.15482 A12 1.97701 0.00001 0.00001 0.00004 0.00005 1.97706 D1 -0.00168 0.00000 -0.00001 -0.00004 -0.00006 -0.00174 D2 3.13202 0.00000 -0.00004 0.00004 0.00000 3.13202 D3 -3.12894 0.00000 -0.00007 0.00007 -0.00001 -3.12895 D4 0.00476 0.00000 -0.00010 0.00015 0.00005 0.00482 D5 -0.75141 0.00000 0.00046 0.00000 0.00046 -0.75095 D6 2.37675 0.00000 0.00044 -0.00004 0.00040 2.37715 D7 2.37676 0.00000 0.00051 -0.00010 0.00041 2.37717 D8 -0.77827 0.00000 0.00050 -0.00014 0.00036 -0.77791 D9 -3.12899 0.00000 0.00011 -0.00004 0.00007 -3.12892 D10 0.00474 0.00000 0.00004 0.00006 0.00010 0.00484 D11 -0.00175 0.00000 0.00009 -0.00008 0.00001 -0.00174 D12 3.13198 0.00000 0.00002 0.00002 0.00004 3.13202 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000712 0.001800 YES RMS Displacement 0.000247 0.001200 YES Predicted change in Energy=-8.887860D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3334 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4708 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0802 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0811 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0937 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3334 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0801 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.4676 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.3711 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.1567 -DE/DX = 0.0 ! ! A4 A(1,3,4) 123.2611 -DE/DX = 0.0 ! ! A5 A(1,3,5) 123.4659 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.2717 -DE/DX = 0.0 ! ! A7 A(1,6,7) 114.3767 -DE/DX = 0.0 ! ! A8 A(1,6,8) 124.1413 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4774 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.2617 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.4625 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2744 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0964 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.4517 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -179.2751 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.273 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -43.0524 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 136.1776 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 136.1786 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -44.5914 -DE/DX = 0.0 ! ! D9 D(1,6,8,9) -179.278 -DE/DX = 0.0 ! ! D10 D(1,6,8,10) 0.2717 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -0.1003 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 179.4494 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.536068 1.734586 -0.065371 2 1 0 -2.316513 2.066053 -0.756358 3 6 0 -1.135449 2.499313 0.950820 4 1 0 -1.545878 3.477636 1.153740 5 1 0 -0.373754 2.200683 1.657521 6 6 0 -1.002058 0.394204 -0.350766 7 1 0 -1.762368 -0.350141 -0.603871 8 6 0 0.294705 0.084591 -0.326975 9 1 0 0.672285 -0.902494 -0.550090 10 1 0 1.073244 0.796256 -0.089832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093813 0.000000 3 C 1.333396 2.120632 0.000000 4 H 2.127099 2.496982 1.080160 0.000000 5 H 2.129924 3.101491 1.081104 1.805071 0.000000 6 C 1.470796 2.165035 2.478588 3.473734 2.773328 7 H 2.165013 2.483611 3.305975 4.217575 3.680876 8 C 2.478437 3.305906 3.083663 4.134370 2.977063 9 H 3.473610 4.217551 4.134358 5.197002 3.949361 10 H 2.773008 3.680638 2.976858 3.949186 2.668232 6 7 8 9 10 6 C 0.000000 7 H 1.093701 0.000000 8 C 1.333424 2.120663 0.000000 9 H 2.127106 2.497103 1.080132 0.000000 10 H 2.129932 3.101477 1.081123 1.805092 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 -0.719400 0.543160 0.152292 2 1 0 -1.085294 1.469966 0.603489 3 6 0 -1.538467 -0.477762 -0.102250 4 1 0 -2.595887 -0.457901 0.117328 5 1 0 -1.213501 -1.404302 -0.554696 6 6 0 0.719507 0.543240 -0.152320 7 1 0 1.085384 1.469998 -0.603358 8 6 0 1.538407 -0.477845 0.102252 9 1 0 2.595818 -0.458164 -0.117249 10 1 0 1.213190 -1.404347 0.554640 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5158530 5.5942338 4.6171650 ********************************************************************** 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 -0.94202 -0.80281 -0.68313 -0.61422 Alpha occ. eigenvalues -- -0.54482 -0.53672 -0.47185 -0.43498 -0.41332 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01945 0.06359 0.15998 0.19575 0.21084 Alpha virt. eigenvalues -- 0.21447 0.21753 0.23286 0.23334 0.23591 Alpha virt. eigenvalues -- 0.24263 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112710 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858773 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.331150 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.851154 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846226 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112700 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.858771 0.000000 0.000000 0.000000 8 C 0.000000 4.331132 0.000000 0.000000 9 H 0.000000 0.000000 0.851160 0.000000 10 H 0.000000 0.000000 0.000000 0.846222 Mulliken charges: 1 1 C -0.112710 2 H 0.141227 3 C -0.331150 4 H 0.148846 5 H 0.153774 6 C -0.112700 7 H 0.141229 8 C -0.331132 9 H 0.148840 10 H 0.153778 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028516 3 C -0.028530 6 C 0.028528 8 C -0.028514 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.1427 Z= 0.0001 Tot= 0.1427 N-N= 7.061042349089D+01 E-N=-1.143412321483D+02 KE=-1.311232553863D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RPM6|ZDO|C4H6|XZ9215|23-Jan-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-1.5360680708,1.7345862391,-0.0653707155|H,-2.3165129 539,2.0660531185,-0.7563576231|C,-1.1354491684,2.4993125003,0.95081962 1|H,-1.5458783719,3.4776360895,1.1537398797|H,-0.3737538016,2.20068323 34,1.6575210229|C,-1.0020579768,0.3942040573,-0.3507657965|H,-1.762367 738,-0.350140907,-0.6038707945|C,0.2947045212,0.0845914569,-0.32697496 96|H,0.6722854699,-0.902493791,-0.5500899609|H,1.0732441505,0.79625606 3,-0.0898316634||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464523|RMSD= 7.249e-009|RMSF=1.894e-005|Dipole=-0.0466702,-0.0124613,-0.0286209|PG= C01 [X(C4H6)]||@ I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 8 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 16:55:25 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:\computaional year 3\exercise 1\butadiene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5360680708,1.7345862391,-0.0653707155 H,0,-2.3165129539,2.0660531185,-0.7563576231 C,0,-1.1354491684,2.4993125003,0.950819621 H,0,-1.5458783719,3.4776360895,1.1537398797 H,0,-0.3737538016,2.2006832334,1.6575210229 C,0,-1.0020579768,0.3942040573,-0.3507657965 H,0,-1.762367738,-0.350140907,-0.6038707945 C,0,0.2947045212,0.0845914569,-0.3269749696 H,0,0.6722854699,-0.902493791,-0.5500899609 H,0,1.0732441505,0.796256063,-0.0898316634 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3334 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4708 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0802 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0811 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0937 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3334 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0801 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.4676 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 114.3711 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.1567 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 123.2611 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 123.4659 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.2717 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 114.3767 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 124.1413 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.4774 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.2617 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.4625 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.2744 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0964 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 179.4517 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) -179.2751 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 0.273 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -43.0524 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 136.1776 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 136.1786 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) -44.5914 calculate D2E/DX2 analytically ! ! D9 D(1,6,8,9) -179.278 calculate D2E/DX2 analytically ! ! D10 D(1,6,8,10) 0.2717 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) -0.1003 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 179.4494 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 -1.536068 1.734586 -0.065371 2 1 0 -2.316513 2.066053 -0.756358 3 6 0 -1.135449 2.499313 0.950820 4 1 0 -1.545878 3.477636 1.153740 5 1 0 -0.373754 2.200683 1.657521 6 6 0 -1.002058 0.394204 -0.350766 7 1 0 -1.762368 -0.350141 -0.603871 8 6 0 0.294705 0.084591 -0.326975 9 1 0 0.672285 -0.902494 -0.550090 10 1 0 1.073244 0.796256 -0.089832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093813 0.000000 3 C 1.333396 2.120632 0.000000 4 H 2.127099 2.496982 1.080160 0.000000 5 H 2.129924 3.101491 1.081104 1.805071 0.000000 6 C 1.470796 2.165035 2.478588 3.473734 2.773328 7 H 2.165013 2.483611 3.305975 4.217575 3.680876 8 C 2.478437 3.305906 3.083663 4.134370 2.977063 9 H 3.473610 4.217551 4.134358 5.197002 3.949361 10 H 2.773008 3.680638 2.976858 3.949186 2.668232 6 7 8 9 10 6 C 0.000000 7 H 1.093701 0.000000 8 C 1.333424 2.120663 0.000000 9 H 2.127106 2.497103 1.080132 0.000000 10 H 2.129932 3.101477 1.081123 1.805092 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 -0.719400 0.543160 0.152292 2 1 0 -1.085294 1.469966 0.603489 3 6 0 -1.538467 -0.477762 -0.102250 4 1 0 -2.595887 -0.457901 0.117328 5 1 0 -1.213501 -1.404302 -0.554696 6 6 0 0.719507 0.543240 -0.152320 7 1 0 1.085384 1.469998 -0.603358 8 6 0 1.538407 -0.477845 0.102252 9 1 0 2.595818 -0.458164 -0.117249 10 1 0 1.213190 -1.404347 0.554640 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5158530 5.5942338 4.6171650 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 70.6104234909 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:\computaional year 3\exercise 1\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=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522550180E-01 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -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=6.75D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.82D-09 Max=8.87D-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 -0.94202 -0.80281 -0.68313 -0.61422 Alpha occ. eigenvalues -- -0.54482 -0.53672 -0.47185 -0.43498 -0.41332 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01945 0.06359 0.15998 0.19575 0.21084 Alpha virt. eigenvalues -- 0.21447 0.21753 0.23286 0.23334 0.23591 Alpha virt. eigenvalues -- 0.24263 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112710 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858773 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.331150 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.851154 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846226 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112700 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.858772 0.000000 0.000000 0.000000 8 C 0.000000 4.331132 0.000000 0.000000 9 H 0.000000 0.000000 0.851160 0.000000 10 H 0.000000 0.000000 0.000000 0.846222 Mulliken charges: 1 1 C -0.112710 2 H 0.141227 3 C -0.331150 4 H 0.148846 5 H 0.153774 6 C -0.112700 7 H 0.141228 8 C -0.331132 9 H 0.148840 10 H 0.153778 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028516 3 C -0.028530 6 C 0.028528 8 C -0.028514 APT charges: 1 1 C -0.085352 2 H 0.149111 3 C -0.427471 4 H 0.195535 5 H 0.168157 6 C -0.085374 7 H 0.149138 8 C -0.427451 9 H 0.195535 10 H 0.168154 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063760 3 C -0.063779 6 C 0.063764 8 C -0.063762 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.1427 Z= 0.0001 Tot= 0.1427 N-N= 7.061042349089D+01 E-N=-1.143412321476D+02 KE=-1.311232553872D+01 Exact polarizability: 50.204 -0.002 36.601 3.203 0.000 11.228 Approx polarizability: 30.368 0.000 29.166 1.595 0.000 7.189 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 --- -6.8085 -2.8394 -0.2983 0.0818 0.2893 2.0097 Low frequencies --- 77.5089 281.9344 431.3065 Diagonal vibrational polarizability: 1.8278853 3.0058354 5.6189145 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 -- 77.5089 281.9344 431.3065 Red. masses -- 1.6801 2.2351 1.3834 Frc consts -- 0.0059 0.1047 0.1516 IR Inten -- 0.1994 0.7315 7.4183 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 1 0.15 -0.17 0.44 -0.03 -0.04 0.24 0.12 -0.16 0.20 3 6 -0.07 0.06 -0.08 0.20 -0.05 -0.02 -0.04 -0.02 0.04 4 1 -0.04 0.05 0.07 0.22 -0.35 0.07 0.04 -0.02 0.49 5 1 -0.17 0.18 -0.39 0.38 0.11 -0.22 -0.27 0.07 -0.29 6 6 -0.02 -0.06 -0.11 -0.02 0.08 -0.08 0.05 0.07 -0.07 7 1 -0.15 -0.17 -0.44 0.03 -0.04 -0.24 0.12 0.16 0.20 8 6 0.07 0.06 0.08 -0.20 -0.05 0.02 -0.04 0.02 0.04 9 1 0.04 0.05 -0.07 -0.22 -0.35 -0.07 0.04 0.02 0.49 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 -- 601.7157 675.2215 915.3877 Red. masses -- 1.7108 1.3263 1.5078 Frc consts -- 0.3649 0.3563 0.7444 IR Inten -- 1.8394 0.5688 5.0008 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 1 0.02 0.12 0.07 0.08 0.01 0.08 -0.02 -0.06 0.03 3 6 0.05 0.03 0.02 0.02 0.02 -0.01 0.12 -0.01 -0.03 4 1 0.11 -0.38 0.29 -0.08 0.17 -0.52 0.14 0.52 0.16 5 1 0.27 0.24 -0.28 0.15 -0.12 0.36 -0.36 -0.16 0.02 6 6 -0.09 -0.14 -0.02 -0.03 -0.02 -0.11 -0.08 -0.01 0.02 7 1 0.02 -0.12 0.07 -0.08 0.01 -0.08 0.02 -0.06 -0.03 8 6 0.05 -0.03 0.02 -0.02 0.02 0.01 -0.12 -0.01 0.03 9 1 0.11 0.38 0.29 0.08 0.17 0.52 -0.14 0.52 -0.16 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 -- 935.3154 972.9354 1038.6691 Red. masses -- 1.1659 1.3853 1.5463 Frc consts -- 0.6009 0.7726 0.9829 IR Inten -- 29.0085 4.7993 38.7284 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 1 -0.20 0.19 -0.54 0.05 -0.26 0.60 0.19 0.08 -0.20 3 6 0.01 0.00 -0.03 -0.01 -0.02 0.02 -0.10 0.03 0.04 4 1 0.06 0.03 0.23 -0.03 0.02 -0.08 -0.12 -0.42 -0.20 5 1 -0.15 0.05 -0.21 0.00 -0.10 0.20 0.34 0.20 -0.09 6 6 0.01 0.02 0.07 0.05 0.05 0.11 0.07 0.08 0.00 7 1 -0.20 -0.19 -0.54 -0.05 -0.26 -0.60 0.19 -0.08 -0.20 8 6 0.01 0.00 -0.03 0.01 -0.02 -0.02 -0.10 -0.03 0.04 9 1 0.06 -0.03 0.23 0.03 0.02 0.08 -0.12 0.42 -0.20 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 -- 1045.1729 1046.8666 1136.8438 Red. masses -- 1.3422 1.3380 1.6114 Frc consts -- 0.8639 0.8639 1.2270 IR Inten -- 18.1085 134.7969 0.0673 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 1 -0.02 0.00 -0.02 0.02 -0.02 0.04 0.61 0.11 0.00 3 6 0.02 -0.04 0.11 -0.03 0.05 -0.10 0.02 0.05 0.02 4 1 -0.09 0.18 -0.43 0.08 -0.21 0.42 0.04 -0.04 0.01 5 1 -0.09 0.19 -0.46 0.13 -0.18 0.46 0.27 0.12 0.00 6 6 0.00 0.01 0.03 0.01 0.02 0.03 -0.11 -0.06 0.09 7 1 0.02 0.00 0.02 0.02 0.02 0.04 -0.61 0.11 0.00 8 6 -0.02 -0.04 -0.11 -0.03 -0.05 -0.10 -0.02 0.05 -0.02 9 1 0.09 0.18 0.43 0.08 0.21 0.42 -0.04 -0.04 -0.01 10 1 0.09 0.19 0.46 0.13 0.18 0.46 -0.27 0.12 0.00 13 14 15 A A A Frequencies -- 1259.3485 1285.9350 1328.6375 Red. masses -- 1.1426 1.3860 1.0874 Frc consts -- 1.0677 1.3504 1.1309 IR Inten -- 0.3131 0.2113 10.9219 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 1 0.60 0.28 -0.03 0.51 0.29 -0.01 0.14 0.04 -0.02 3 6 0.01 -0.05 -0.03 0.02 -0.06 -0.02 -0.02 -0.03 -0.01 4 1 0.00 -0.05 -0.02 -0.01 -0.08 -0.04 0.03 0.46 0.18 5 1 -0.19 -0.12 -0.01 -0.33 -0.16 -0.02 0.46 0.15 -0.04 6 6 -0.04 -0.01 0.03 0.09 0.05 -0.03 -0.03 0.03 0.00 7 1 0.60 -0.28 -0.03 -0.50 0.29 0.01 0.14 -0.04 -0.02 8 6 0.01 0.05 -0.03 -0.02 -0.06 0.02 -0.02 0.03 -0.01 9 1 0.00 0.05 -0.02 0.01 -0.08 0.03 0.03 -0.46 0.18 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 -- 1350.5103 1778.4948 1789.5372 Red. masses -- 1.2725 8.4044 9.0928 Frc consts -- 1.3674 15.6626 17.1566 IR Inten -- 24.4812 2.3368 0.9397 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.02 0.26 0.33 0.07 -0.38 -0.29 -0.05 2 1 -0.09 -0.06 0.00 -0.23 0.06 0.10 -0.01 -0.20 -0.09 3 6 0.03 0.06 0.02 -0.24 -0.30 -0.07 0.24 0.29 0.07 4 1 -0.02 -0.49 -0.20 -0.20 0.03 0.08 0.19 0.01 -0.02 5 1 -0.42 -0.12 0.04 0.11 -0.16 -0.10 -0.11 0.18 0.08 6 6 -0.08 0.00 0.02 0.27 -0.33 0.07 0.37 -0.28 0.05 7 1 0.09 -0.06 0.00 -0.23 -0.06 0.10 0.01 -0.20 0.09 8 6 -0.03 0.06 -0.02 -0.24 0.30 -0.07 -0.24 0.28 -0.07 9 1 0.02 -0.49 0.20 -0.20 -0.03 0.08 -0.19 0.01 0.02 10 1 0.42 -0.12 -0.04 0.11 0.16 -0.10 0.10 0.18 -0.08 19 20 21 A A A Frequencies -- 2721.5700 2723.6008 2746.5732 Red. masses -- 1.0803 1.0833 1.0828 Frc consts -- 4.7146 4.7346 4.8127 IR Inten -- 34.5605 0.0749 73.7186 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 1 0.13 -0.34 -0.16 -0.11 0.28 0.14 -0.20 0.51 0.25 3 6 0.04 -0.03 -0.02 -0.04 0.03 0.02 0.03 -0.02 -0.01 4 1 -0.40 -0.02 0.07 0.41 0.02 -0.07 -0.30 -0.01 0.06 5 1 -0.11 0.39 0.19 0.10 -0.38 -0.18 -0.05 0.22 0.10 6 6 -0.01 -0.02 0.01 0.00 -0.02 0.01 0.02 0.04 -0.02 7 1 0.13 0.32 -0.16 0.12 0.30 -0.15 -0.19 -0.49 0.24 8 6 0.04 0.03 -0.02 0.04 0.03 -0.02 0.03 0.02 -0.01 9 1 -0.38 0.02 0.07 -0.43 0.02 0.08 -0.29 0.01 0.05 10 1 -0.10 -0.37 0.18 -0.11 -0.40 0.19 -0.05 -0.21 0.10 22 23 24 A A A Frequencies -- 2752.6477 2784.5753 2790.6097 Red. masses -- 1.0853 1.0550 1.0544 Frc consts -- 4.8452 4.8197 4.8381 IR Inten -- 128.1037 140.6674 74.9388 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 1 -0.20 0.51 0.25 -0.01 0.04 0.02 0.00 -0.02 -0.01 3 6 0.03 -0.02 -0.01 -0.03 -0.04 -0.01 0.03 0.04 0.01 4 1 -0.24 -0.01 0.04 0.49 -0.01 -0.10 -0.49 0.01 0.10 5 1 -0.05 0.20 0.09 -0.15 0.43 0.21 0.15 -0.43 -0.21 6 6 -0.01 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.21 0.54 -0.26 -0.01 -0.04 0.02 0.00 -0.02 0.01 8 6 -0.03 -0.02 0.01 -0.03 0.04 -0.01 -0.03 0.04 -0.01 9 1 0.25 -0.01 -0.05 0.49 0.01 -0.10 0.49 0.01 -0.10 10 1 0.05 0.20 -0.10 -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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.87960 322.60740 390.87648 X 0.99998 0.00000 -0.00661 Y 0.00000 1.00000 0.00001 Z 0.00661 -0.00001 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03260 0.26848 0.22159 Rotational constants (GHZ): 21.51585 5.59423 4.61716 Zero-point vibrational energy 206181.9 (Joules/Mol) 49.27865 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 111.52 405.64 620.55 865.73 971.49 (Kelvin) 1317.04 1345.71 1399.84 1494.41 1503.77 1506.21 1635.66 1811.92 1850.17 1911.61 1943.08 2558.85 2574.74 3915.73 3918.65 3951.70 3960.44 4006.38 4015.06 Zero-point correction= 0.078531 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051308 Sum of electronic and zero-point Energies= 0.124983 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097761 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.168 69.631 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.207 7.874 Vibration 1 0.599 1.964 3.953 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 0.251091D-23 -23.600169 -54.341398 Total V=0 0.332116D+13 12.521289 28.831334 Vib (Bot) 0.436704D-35 -35.359813 -81.418978 Vib (Bot) 1 0.265804D+01 0.424562 0.977590 Vib (Bot) 2 0.681240D+00 -0.166700 -0.383840 Vib (Bot) 3 0.403567D+00 -0.394084 -0.907413 Vib (Bot) 4 0.247719D+00 -0.606041 -1.395462 Vib (V=0) 0.577625D+01 0.761646 1.753754 Vib (V=0) 1 0.320466D+01 0.505782 1.164606 Vib (V=0) 2 0.134504D+01 0.128734 0.296422 Vib (V=0) 3 0.114255D+01 0.057874 0.133260 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 0.368156D+05 4.566032 10.513676 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037892 -0.000005408 -0.000051590 2 1 0.000010423 -0.000011798 0.000006652 3 6 0.000001711 0.000032458 0.000034013 4 1 0.000003659 -0.000017353 -0.000010137 5 1 0.000014604 -0.000008513 0.000008408 6 6 0.000020813 0.000031800 0.000021229 7 1 -0.000023077 -0.000017440 -0.000006546 8 6 0.000012643 -0.000014694 -0.000006309 9 1 -0.000007744 0.000004779 -0.000000564 10 1 0.000004859 0.000006169 0.000004845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051590 RMS 0.000018942 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034385 RMS 0.000011647 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 --- 0.04659 0.04743 0.08558 0.08610 0.10478 Eigenvalues --- 0.10540 0.10952 0.11245 0.13355 0.14012 Eigenvalues --- 0.26893 0.26926 0.27510 0.27647 0.28096 Eigenvalues --- 0.28164 0.42685 0.77725 0.78887 Angle between quadratic step and forces= 65.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021717 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06701 -0.00002 0.00000 -0.00008 -0.00008 2.06692 R2 2.51975 0.00003 0.00000 0.00006 0.00006 2.51982 R3 2.77940 -0.00001 0.00000 -0.00002 -0.00002 2.77938 R4 2.04121 -0.00002 0.00000 -0.00008 -0.00008 2.04113 R5 2.04299 0.00002 0.00000 0.00006 0.00006 2.04305 R6 2.06680 0.00003 0.00000 0.00013 0.00013 2.06692 R7 2.51981 0.00001 0.00000 0.00001 0.00001 2.51982 R8 2.04115 -0.00001 0.00000 -0.00003 -0.00003 2.04113 R9 2.04303 0.00001 0.00000 0.00003 0.00003 2.04305 A1 2.12001 0.00002 0.00000 0.00012 0.00012 2.12013 A2 1.99615 0.00000 0.00000 0.00002 0.00002 1.99617 A3 2.16694 -0.00002 0.00000 -0.00015 -0.00015 2.16680 A4 2.15131 -0.00001 0.00000 -0.00005 -0.00005 2.15126 A5 2.15489 0.00000 0.00000 -0.00006 -0.00006 2.15483 A6 1.97696 0.00001 0.00000 0.00011 0.00011 1.97708 A7 1.99625 -0.00001 0.00000 -0.00008 -0.00008 1.99617 A8 2.16668 0.00001 0.00000 0.00012 0.00012 2.16680 A9 2.12018 0.00000 0.00000 -0.00005 -0.00005 2.12013 A10 2.15132 -0.00001 0.00000 -0.00006 -0.00006 2.15126 A11 2.15483 0.00000 0.00000 0.00000 0.00000 2.15483 A12 1.97701 0.00001 0.00000 0.00006 0.00006 1.97708 D1 -0.00168 0.00000 0.00000 -0.00006 -0.00006 -0.00174 D2 3.13202 0.00000 0.00000 0.00001 0.00001 3.13203 D3 -3.12894 0.00000 0.00000 0.00001 0.00001 -3.12893 D4 0.00476 0.00000 0.00000 0.00007 0.00007 0.00484 D5 -0.75141 0.00000 0.00000 0.00039 0.00039 -0.75101 D6 2.37675 0.00000 0.00000 0.00035 0.00035 2.37710 D7 2.37676 0.00000 0.00000 0.00033 0.00033 2.37710 D8 -0.77827 0.00000 0.00000 0.00029 0.00029 -0.77798 D9 -3.12899 0.00000 0.00000 0.00006 0.00006 -3.12893 D10 0.00474 0.00000 0.00000 0.00010 0.00010 0.00484 D11 -0.00175 0.00000 0.00000 0.00001 0.00001 -0.00174 D12 3.13198 0.00000 0.00000 0.00005 0.00005 3.13203 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000605 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-1.085120D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3334 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4708 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0802 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0811 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0937 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3334 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0801 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.4676 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.3711 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.1567 -DE/DX = 0.0 ! ! A4 A(1,3,4) 123.2611 -DE/DX = 0.0 ! ! A5 A(1,3,5) 123.4659 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.2717 -DE/DX = 0.0 ! ! A7 A(1,6,7) 114.3767 -DE/DX = 0.0 ! ! A8 A(1,6,8) 124.1413 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4774 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.2617 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.4625 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2744 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0964 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.4517 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -179.2751 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.273 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -43.0524 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 136.1776 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 136.1786 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -44.5914 -DE/DX = 0.0 ! ! D9 D(1,6,8,9) -179.278 -DE/DX = 0.0 ! ! D10 D(1,6,8,10) 0.2717 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -0.1003 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 179.4494 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RPM6|ZDO|C4H6|XZ9215|23-Jan-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.5360680708,1.7345862391,-0.0653707155|H,-2.31 65129539,2.0660531185,-0.7563576231|C,-1.1354491684,2.4993125003,0.950 819621|H,-1.5458783719,3.4776360895,1.1537398797|H,-0.3737538016,2.200 6832334,1.6575210229|C,-1.0020579768,0.3942040573,-0.3507657965|H,-1.7 62367738,-0.350140907,-0.6038707945|C,0.2947045212,0.0845914569,-0.326 9749696|H,0.6722854699,-0.902493791,-0.5500899609|H,1.0732441505,0.796 256063,-0.0898316634||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464523| RMSD=1.627e-009|RMSF=1.894e-005|ZeroPoint=0.0785305|Thermal=0.0834482| Dipole=-0.0466702,-0.0124613,-0.0286208|DipoleDeriv=-0.140381,-0.07938 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ASHAMED TO OWN HE HAS BEEN IN THE WRONG WHICH IS BUT SAYING IN OTHER WORDS, THAT HE IS WISER TODAY THAN HE WAS YESTERDAY. -- JONATHAN SWIFT Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 16:55:59 2018.