Entering Gaussian System, Link 0=g03 Input=mbutadiene.g03 Output=mbutadiene.log Initial command: /usr/local/intel/g03/l1.exe /scr/hashi/Gau-831.inp -scrdir=/scr/hashi/ Entering Link 1 = /usr/local/intel/g03/l1.exe PID= 832. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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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 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32L-G03RevC.02 12-Jun-2004 31-Aug-2005 ****************************************** %chk=mbutadiene.chk ----------------- # HF/6-31G(d) opt ----------------- 1/18=20,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- methoxybutadiene ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 r2 C 2 r3 1 a3 C 3 r4 2 a4 1 d4 0 O 1 r5 2 a5 3 d5 0 H 1 r6 2 a6 5 d6 0 H 2 r7 3 a7 4 d7 0 H 3 r8 2 a8 1 d8 0 H 4 r9 3 a9 2 d9 0 H 4 r10 3 a10 9 d10 0 C 5 r11 1 a11 2 d11 0 H 11 r12 5 a12 1 d12 0 H 11 r13 5 a13 12 d13 0 H 11 r14 5 a14 12 d14 0 Variables: r2 1.32643 r3 1.47632 r4 1.32364 r5 1.33902 r6 1.0732 r7 1.07432 r8 1.07785 r9 1.07587 r10 1.07467 r11 1.4001 r12 1.07954 r13 1.0847 r14 1.0847 a3 124.87115 a4 128.83401 a5 128.11072 a6 122.05586 a7 115.35733 a8 113.80153 a9 123.24271 a10 120.66909 a11 118.91623 a12 106.4071 a13 111.075 a14 111.075 d4 0. d5 180. d6 180. d7 180. d8 180. d9 0. d10 180. d11 0. d12 180. d13 120. d14 -120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3264 estimate D2E/DX2 ! ! R2 R(1,5) 1.339 estimate D2E/DX2 ! ! R3 R(1,6) 1.0732 estimate D2E/DX2 ! ! R4 R(2,3) 1.4763 estimate D2E/DX2 ! ! R5 R(2,7) 1.0743 estimate D2E/DX2 ! ! R6 R(3,4) 1.3236 estimate D2E/DX2 ! ! R7 R(3,8) 1.0779 estimate D2E/DX2 ! ! R8 R(4,9) 1.0759 estimate D2E/DX2 ! ! R9 R(4,10) 1.0747 estimate D2E/DX2 ! ! R10 R(5,11) 1.4001 estimate D2E/DX2 ! ! R11 R(11,12) 1.0795 estimate D2E/DX2 ! ! R12 R(11,13) 1.0847 estimate D2E/DX2 ! ! R13 R(11,14) 1.0847 estimate D2E/DX2 ! ! A1 A(2,1,5) 128.1107 estimate D2E/DX2 ! ! A2 A(2,1,6) 122.0559 estimate D2E/DX2 ! ! A3 A(5,1,6) 109.8334 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.8711 estimate D2E/DX2 ! ! A5 A(1,2,7) 119.7715 estimate D2E/DX2 ! ! A6 A(3,2,7) 115.3573 estimate D2E/DX2 ! ! A7 A(2,3,4) 128.834 estimate D2E/DX2 ! ! A8 A(2,3,8) 113.8015 estimate D2E/DX2 ! ! A9 A(4,3,8) 117.3645 estimate D2E/DX2 ! ! A10 A(3,4,9) 123.2427 estimate D2E/DX2 ! ! A11 A(3,4,10) 120.6691 estimate D2E/DX2 ! ! A12 A(9,4,10) 116.0882 estimate D2E/DX2 ! ! A13 A(1,5,11) 118.9162 estimate D2E/DX2 ! ! A14 A(5,11,12) 106.4071 estimate D2E/DX2 ! ! A15 A(5,11,13) 111.075 estimate D2E/DX2 ! ! A16 A(5,11,14) 111.075 estimate D2E/DX2 ! ! A17 A(12,11,13) 110.242 estimate D2E/DX2 ! ! A18 A(12,11,14) 110.242 estimate D2E/DX2 ! ! A19 A(13,11,14) 107.8209 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(5,1,2,7) 0.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(6,1,2,7) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,5,11) 0.0 estimate D2E/DX2 ! ! D6 D(6,1,5,11) 180.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D9 D(7,2,3,4) 180.0 estimate D2E/DX2 ! ! D10 D(7,2,3,8) 0.0 estimate D2E/DX2 ! ! D11 D(2,3,4,9) 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,10) 180.0 estimate D2E/DX2 ! ! D13 D(8,3,4,9) 180.0 estimate D2E/DX2 ! ! D14 D(8,3,4,10) 0.0 estimate D2E/DX2 ! ! D15 D(1,5,11,12) 180.0 estimate D2E/DX2 ! ! D16 D(1,5,11,13) -60.0 estimate D2E/DX2 ! ! D17 D(1,5,11,14) 60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 59 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.326434 3 6 0 1.211233 0.000000 2.170496 4 6 0 2.481703 0.000000 1.799108 5 8 0 -1.053564 0.000000 -0.826418 6 1 0 0.909567 0.000000 -0.569594 7 1 0 -0.932527 0.000000 1.859882 8 1 0 1.004284 0.000000 3.228292 9 1 0 2.795322 0.000000 0.769959 10 1 0 3.267208 0.000000 2.532528 11 6 0 -2.342623 0.000000 -0.279960 12 1 0 -3.027551 0.000000 -1.114395 13 1 0 -2.504216 -0.876543 0.338209 14 1 0 -2.504216 0.876543 0.338209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326434 0.000000 3 C 2.485586 1.476322 0.000000 4 C 3.065231 2.526316 1.323640 0.000000 5 O 1.339016 2.396825 3.756434 4.403578 0.000000 6 H 1.073196 2.102911 2.756646 2.842950 1.979859 7 H 2.080569 1.074325 2.166146 3.414771 2.689025 8 H 3.380895 2.150732 1.077850 2.055562 4.547022 9 H 2.899425 2.850174 2.114436 1.075873 4.166815 10 H 4.133806 3.482717 2.087607 1.074674 5.472805 11 C 2.359292 2.840490 4.316784 5.253252 1.400103 12 H 3.226134 3.888922 5.362630 6.232206 1.994883 13 H 2.674661 2.831256 4.234402 5.268960 2.056472 14 H 2.674661 2.831256 4.234402 5.268960 2.056472 6 7 8 9 10 6 H 0.000000 7 H 3.048879 0.000000 8 H 3.799067 2.371452 0.000000 9 H 2.313110 3.883914 3.041581 0.000000 10 H 3.896362 4.253261 2.367470 1.824644 0.000000 11 C 3.265062 2.562674 4.848672 5.244122 6.275373 12 H 3.974633 3.638056 5.925760 6.120184 7.274892 13 H 3.639553 2.356697 4.629306 5.388862 6.236401 14 H 3.639553 2.356697 4.629306 5.388862 6.236401 11 12 13 14 11 C 0.000000 12 H 1.079541 0.000000 13 H 1.084700 1.775463 0.000000 14 H 1.084700 1.775463 1.753087 0.000000 Stoichiometry C5H8O Framework group CS[SG(C5H6O),X(H2)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057967 -0.669154 0.000000 2 6 0 0.000000 0.656013 0.000000 3 6 0 1.173189 1.552200 0.000000 4 6 0 2.458676 1.236689 0.000000 5 8 0 -0.958475 -1.540825 0.000000 6 1 0 0.991557 -1.198455 0.000000 7 1 0 -0.954948 1.148198 0.000000 8 1 0 0.920211 2.599942 0.000000 9 1 0 2.816970 0.222229 0.000000 10 1 0 3.211379 2.003736 0.000000 11 6 0 -2.270183 -1.051223 0.000000 12 1 0 -2.917991 -1.914793 0.000000 13 1 0 -2.458636 -0.440706 0.876543 14 1 0 -2.458636 -0.440706 -0.876543 --------------------------------------------------------------------- Rotational constants (GHZ): 13.6014188 1.6831799 1.5117009 Standard basis: 6-31G(d) (6D, 7F) There are 80 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7529618811 Hartrees. NAtoms= 14 NActive= 14 NUniq= 13 SFac= 1.20D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 80 26 NBsUse= 106 1.00D-06 NBFU= 80 26 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -268.795688135 A.U. after 15 cycles Convg = 0.2435D-08 -V/T = 2.0011 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.59349 -11.29234 -11.28096 -11.23236 -11.21641 Alpha occ. eigenvalues -- -11.21123 -1.42016 -1.08138 -1.00273 -0.95114 Alpha occ. eigenvalues -- -0.82136 -0.74235 -0.70866 -0.65651 -0.65230 Alpha occ. eigenvalues -- -0.61938 -0.57820 -0.53635 -0.50979 -0.50523 Alpha occ. eigenvalues -- -0.48441 -0.41946 -0.29852 Alpha virt. eigenvalues -- 0.14086 0.24208 0.26018 0.26446 0.28974 Alpha virt. eigenvalues -- 0.30734 0.31602 0.32408 0.35483 0.35769 Alpha virt. eigenvalues -- 0.37532 0.47863 0.50195 0.53694 0.61480 Alpha virt. eigenvalues -- 0.69262 0.73041 0.76361 0.76775 0.78257 Alpha virt. eigenvalues -- 0.81616 0.83932 0.83982 0.89142 0.90034 Alpha virt. eigenvalues -- 0.93647 0.94639 1.01625 1.11141 1.12714 Alpha virt. eigenvalues -- 1.13262 1.15981 1.16263 1.17474 1.18170 Alpha virt. eigenvalues -- 1.22179 1.25422 1.27161 1.30171 1.32594 Alpha virt. eigenvalues -- 1.33348 1.40402 1.46446 1.54639 1.58449 Alpha virt. eigenvalues -- 1.59489 1.67182 1.75969 1.77003 1.78694 Alpha virt. eigenvalues -- 1.88372 1.95182 2.00754 2.01256 2.08750 Alpha virt. eigenvalues -- 2.25090 2.26427 2.30955 2.36138 2.37651 Alpha virt. eigenvalues -- 2.44447 2.47937 2.51658 2.58443 2.58456 Alpha virt. eigenvalues -- 2.61048 2.64222 2.80576 2.84093 2.86582 Alpha virt. eigenvalues -- 2.92035 2.98439 2.98897 3.17670 3.29754 Alpha virt. eigenvalues -- 3.45281 3.54743 4.47934 4.50905 4.61483 Alpha virt. eigenvalues -- 4.67051 4.72816 4.93769 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.584007 0.648047 -0.034172 -0.012870 0.273697 0.411039 2 C 0.648047 5.098875 0.374914 -0.053692 -0.042251 -0.055022 3 C -0.034172 0.374914 4.833649 0.660204 0.002341 -0.000023 4 C -0.012870 -0.053692 0.660204 5.068574 0.000018 0.000998 5 O 0.273697 -0.042251 0.002341 0.000018 8.316862 -0.039189 6 H 0.411039 -0.055022 -0.000023 0.000998 -0.039189 0.474265 7 H -0.039197 0.391308 -0.031608 0.002883 -0.004362 0.002736 8 H 0.002458 -0.039629 0.395970 -0.040757 -0.000034 0.000018 9 H 0.000892 -0.003480 -0.042446 0.395792 -0.000023 0.001507 10 H 0.000110 0.002582 -0.034123 0.396179 0.000000 -0.000046 11 C -0.048867 -0.008327 -0.000175 0.000009 0.202492 0.003821 12 H 0.002626 0.000413 0.000008 0.000000 -0.033858 -0.000075 13 H -0.000123 0.001978 -0.000190 -0.000004 -0.039067 -0.000139 14 H -0.000123 0.001978 -0.000190 -0.000004 -0.039067 -0.000139 7 8 9 10 11 12 1 C -0.039197 0.002458 0.000892 0.000110 -0.048867 0.002626 2 C 0.391308 -0.039629 -0.003480 0.002582 -0.008327 0.000413 3 C -0.031608 0.395970 -0.042446 -0.034123 -0.000175 0.000008 4 C 0.002883 -0.040757 0.395792 0.396179 0.000009 0.000000 5 O -0.004362 -0.000034 -0.000023 0.000000 0.202492 -0.033858 6 H 0.002736 0.000018 0.001507 -0.000046 0.003821 -0.000075 7 H 0.493708 -0.002409 0.000018 -0.000102 0.001920 0.000095 8 H -0.002409 0.503500 0.003493 -0.004290 -0.000004 0.000000 9 H 0.000018 0.003493 0.505900 -0.028541 0.000001 0.000000 10 H -0.000102 -0.004290 -0.028541 0.491716 0.000000 0.000000 11 C 0.001920 -0.000004 0.000001 0.000000 4.848946 0.404924 12 H 0.000095 0.000000 0.000000 0.000000 0.404924 0.490891 13 H -0.000448 0.000001 0.000000 0.000000 0.390012 -0.027853 14 H -0.000448 0.000001 0.000000 0.000000 0.390012 -0.027853 13 14 1 C -0.000123 -0.000123 2 C 0.001978 0.001978 3 C -0.000190 -0.000190 4 C -0.000004 -0.000004 5 O -0.039067 -0.039067 6 H -0.000139 -0.000139 7 H -0.000448 -0.000448 8 H 0.000001 0.000001 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.390012 0.390012 12 H -0.027853 -0.027853 13 H 0.558260 -0.045981 14 H -0.045981 0.558260 Mulliken atomic charges: 1 1 C 0.212475 2 C -0.317695 3 C -0.124159 4 C -0.417329 5 O -0.597557 6 H 0.200251 7 H 0.185906 8 H 0.181681 9 H 0.166888 10 H 0.176515 11 C -0.184765 12 H 0.190682 13 H 0.163554 14 H 0.163554 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.412725 2 C -0.131790 3 C 0.057522 4 C -0.073926 5 O -0.597557 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.333025 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 788.0592 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2611 Y= 0.4610 Z= 0.0000 Tot= 1.3427 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.9784 YY= -37.3150 ZZ= -40.1094 XY= -0.6684 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1559 YY= -1.1807 ZZ= -3.9751 XY= -0.6684 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.4310 YYY= 2.5752 ZZZ= 0.0000 XYY= -0.1863 XXY= -8.0559 XXZ= 0.0000 XZZ= -6.0460 YZZ= -5.1498 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -583.1588 YYYY= -362.2395 ZZZZ= -47.2072 XXXY= -143.6181 XXXZ= 0.0000 YYYX= -161.2498 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -149.6551 XXZZ= -121.7920 YYZZ= -74.9807 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -62.0059 N-N= 2.197529618811D+02 E-N=-1.067959622092D+03 KE= 2.684917776824D+02 Symmetry A' KE= 2.579121732771D+02 Symmetry A" KE= 1.057960440532D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047557 0.000000000 -0.000128914 2 6 -0.000065647 0.000000000 0.000018969 3 6 0.000012741 0.000000000 0.000008098 4 6 -0.000039177 0.000000000 -0.000009114 5 8 0.000077476 0.000000000 -0.000113613 6 1 -0.000009511 0.000000000 0.000002120 7 1 0.000116278 0.000000000 0.000064608 8 1 0.000002652 0.000000000 -0.000011110 9 1 0.000002978 0.000000000 0.000001618 10 1 -0.000010666 0.000000000 -0.000000281 11 6 0.001361172 0.000000000 0.003327430 12 1 -0.000356524 0.000000000 0.000986848 13 1 -0.000569665 -0.001734758 -0.002073329 14 1 -0.000569665 0.001734758 -0.002073329 ------------------------------------------------------------------- Cartesian Forces: Max 0.003327430 RMS 0.000835992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002805331 RMS 0.000627702 Search for a local minimum. Step number 1 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.01079 0.01690 0.02110 0.02119 0.02498 Eigenvalues --- 0.02899 0.03062 0.03099 0.03099 0.10286 Eigenvalues --- 0.10669 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.22000 0.25000 0.34994 0.35432 Eigenvalues --- 0.35432 0.36050 0.36255 0.36498 0.36646 Eigenvalues --- 0.36689 0.36829 0.45603 0.57426 0.60356 Eigenvalues --- 0.610331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.68808777D-04. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00729006 RMS(Int)= 0.00005906 Iteration 2 RMS(Cart)= 0.00005023 RMS(Int)= 0.00001794 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50660 0.00007 0.00000 0.00012 0.00012 2.50672 R2 2.53037 0.00001 0.00000 0.00002 0.00002 2.53039 R3 2.02805 -0.00001 0.00000 -0.00002 -0.00002 2.02802 R4 2.78984 -0.00003 0.00000 -0.00009 -0.00009 2.78975 R5 2.03018 -0.00007 0.00000 -0.00019 -0.00019 2.02999 R6 2.50132 -0.00004 0.00000 -0.00007 -0.00007 2.50125 R7 2.03684 -0.00001 0.00000 -0.00003 -0.00003 2.03681 R8 2.03311 0.00000 0.00000 0.00000 0.00000 2.03310 R9 2.03084 -0.00001 0.00000 -0.00002 -0.00002 2.03082 R10 2.64581 0.00019 0.00000 0.00042 0.00042 2.64623 R11 2.04004 -0.00054 0.00000 -0.00149 -0.00149 2.03855 R12 2.04979 0.00031 0.00000 0.00086 0.00086 2.05065 R13 2.04979 0.00031 0.00000 0.00086 0.00086 2.05065 A1 2.23595 0.00019 0.00000 0.00087 0.00087 2.23683 A2 2.13028 -0.00009 0.00000 -0.00042 -0.00042 2.12986 A3 1.91695 -0.00010 0.00000 -0.00046 -0.00046 1.91650 A4 2.17941 -0.00008 0.00000 -0.00037 -0.00037 2.17904 A5 2.09041 0.00016 0.00000 0.00091 0.00091 2.09131 A6 2.01337 -0.00008 0.00000 -0.00054 -0.00054 2.01283 A7 2.24858 -0.00002 0.00000 -0.00009 -0.00009 2.24848 A8 1.98621 0.00001 0.00000 0.00005 0.00005 1.98626 A9 2.04840 0.00001 0.00000 0.00004 0.00004 2.04844 A10 2.15099 0.00001 0.00000 0.00006 0.00006 2.15105 A11 2.10607 -0.00001 0.00000 -0.00007 -0.00007 2.10600 A12 2.02612 0.00000 0.00000 0.00002 0.00002 2.02614 A13 2.07548 0.00049 0.00000 0.00195 0.00195 2.07743 A14 1.85715 0.00029 0.00000 -0.00208 -0.00210 1.85505 A15 1.93862 -0.00009 0.00000 0.00147 0.00142 1.94004 A16 1.93862 -0.00009 0.00000 0.00147 0.00142 1.94004 A17 1.92409 -0.00152 0.00000 -0.01335 -0.01337 1.91071 A18 1.92409 -0.00152 0.00000 -0.01335 -0.01337 1.91071 A19 1.88183 0.00281 0.00000 0.02475 0.02467 1.90650 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.04720 -0.00171 0.00000 -0.01660 -0.01664 -1.06384 D17 1.04720 0.00171 0.00000 0.01660 0.01664 1.06384 Item Value Threshold Converged? Maximum Force 0.002805 0.000450 NO RMS Force 0.000628 0.000300 NO Maximum Displacement 0.020914 0.001800 NO RMS Displacement 0.007295 0.001200 NO Predicted change in Energy=-8.471218D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000001 0.000000 0.003598 2 6 0 0.001704 0.000000 1.330094 3 6 0 1.214289 0.000000 2.172127 4 6 0 2.484074 0.000000 1.798533 5 8 0 -1.053911 0.000000 -0.822394 6 1 0 0.909062 0.000000 -0.566779 7 1 0 -0.929567 0.000000 1.865533 8 1 0 1.009144 0.000000 3.230257 9 1 0 2.795956 0.000000 0.768858 10 1 0 3.270795 0.000000 2.530632 11 6 0 -2.344013 0.000000 -0.277839 12 1 0 -3.025398 0.000000 -1.114155 13 1 0 -2.513757 -0.884730 0.327142 14 1 0 -2.513757 0.884730 0.327142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326498 0.000000 3 C 2.485360 1.476273 0.000000 4 C 3.064705 2.526182 1.323603 0.000000 5 O 1.339027 2.397400 3.756579 4.403022 0.000000 6 H 1.073183 2.102719 2.755861 2.841719 1.979546 7 H 2.081081 1.074225 2.165669 3.414299 2.690801 8 H 3.380784 2.150710 1.077833 2.055542 4.547546 9 H 2.898791 2.850058 2.114434 1.075872 4.165760 10 H 4.133280 3.482564 2.087521 1.074662 5.472282 11 C 2.360849 2.843913 4.320168 5.255640 1.400323 12 H 3.225276 3.890720 5.364196 6.232017 1.992959 13 H 2.684475 2.848895 4.252651 5.284511 2.057992 14 H 2.684475 2.848895 4.252651 5.284511 2.057992 6 7 8 9 10 6 H 0.000000 7 H 3.049049 0.000000 8 H 3.798355 2.370880 0.000000 9 H 2.311773 3.883583 3.041576 0.000000 10 H 3.895092 4.252694 2.367392 1.824642 0.000000 11 C 3.265882 2.568015 4.852876 5.245461 6.278024 12 H 3.972354 3.642945 5.928865 6.118325 7.275062 13 H 3.646578 2.378876 4.649909 5.401010 6.252932 14 H 3.646578 2.378876 4.649909 5.401010 6.252932 11 12 13 14 11 C 0.000000 12 H 1.078753 0.000000 13 H 1.085155 1.766879 0.000000 14 H 1.085155 1.766879 1.769460 0.000000 Stoichiometry C5H8O Framework group CS[SG(C5H6O),X(H2)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058379 -0.667238 0.000000 2 6 0 0.000000 0.657975 0.000000 3 6 0 1.173204 1.554064 0.000000 4 6 0 2.458606 1.238365 0.000000 5 8 0 -0.957040 -1.540116 0.000000 6 1 0 0.992341 -1.195855 0.000000 7 1 0 -0.954567 1.150684 0.000000 8 1 0 0.920343 2.601817 0.000000 9 1 0 2.816804 0.223872 0.000000 10 1 0 3.211362 2.005345 0.000000 11 6 0 -2.270483 -1.054551 0.000000 12 1 0 -2.913290 -1.920870 0.000000 13 1 0 -2.467453 -0.457879 0.884730 14 1 0 -2.467453 -0.457879 -0.884730 --------------------------------------------------------------------- Rotational constants (GHZ): 13.6112584 1.6811916 1.5104805 Standard basis: 6-31G(d) (6D, 7F) There are 80 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6888812170 Hartrees. NAtoms= 14 NActive= 14 NUniq= 13 SFac= 1.20D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 80 26 NBsUse= 106 1.00D-06 NBFU= 80 26 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -268.795770930 A.U. after 9 cycles Convg = 0.6967D-08 -V/T = 2.0011 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001833 0.000000000 0.000129097 2 6 -0.000041359 0.000000000 -0.000131296 3 6 0.000017547 0.000000000 -0.000018963 4 6 0.000026920 0.000000000 0.000011948 5 8 0.000054985 0.000000000 0.000184164 6 1 0.000005815 0.000000000 -0.000001819 7 1 -0.000135506 0.000000000 -0.000049177 8 1 0.000002038 0.000000000 0.000002310 9 1 0.000003885 0.000000000 0.000005423 10 1 0.000006481 0.000000000 0.000000738 11 6 0.000208064 0.000000000 0.000601746 12 1 -0.000549823 0.000000000 -0.000256870 13 1 0.000201393 0.000176159 -0.000238650 14 1 0.000201393 -0.000176159 -0.000238650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601746 RMS 0.000163720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000585542 RMS 0.000179349 Search for a local minimum. Step number 2 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.77D-01 RLast= 3.92D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.01079 0.01690 0.02111 0.02119 0.02498 Eigenvalues --- 0.02899 0.03062 0.03099 0.03099 0.10284 Eigenvalues --- 0.10723 0.15136 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16072 0.21999 Eigenvalues --- 0.22000 0.22241 0.25657 0.34996 0.35432 Eigenvalues --- 0.35600 0.36255 0.36498 0.36644 0.36649 Eigenvalues --- 0.36829 0.36963 0.45641 0.57439 0.60396 Eigenvalues --- 0.610361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.64334478D-06. Quartic linear search produced a step of -0.01717. Iteration 1 RMS(Cart)= 0.00362159 RMS(Int)= 0.00000678 Iteration 2 RMS(Cart)= 0.00000737 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50672 -0.00018 0.00000 -0.00028 -0.00029 2.50643 R2 2.53039 -0.00012 0.00000 -0.00021 -0.00021 2.53018 R3 2.02802 0.00001 0.00000 0.00001 0.00001 2.02804 R4 2.78975 0.00005 0.00000 0.00013 0.00013 2.78988 R5 2.02999 0.00009 0.00000 0.00024 0.00024 2.03023 R6 2.50125 0.00003 0.00000 0.00005 0.00005 2.50129 R7 2.03681 0.00000 0.00000 0.00000 0.00000 2.03681 R8 2.03310 0.00000 0.00000 -0.00001 -0.00001 2.03309 R9 2.03082 0.00001 0.00000 0.00001 0.00001 2.03083 R10 2.64623 -0.00011 -0.00001 -0.00021 -0.00022 2.64601 R11 2.03855 0.00055 0.00003 0.00140 0.00143 2.03998 R12 2.05065 -0.00031 -0.00001 -0.00081 -0.00082 2.04983 R13 2.05065 -0.00031 -0.00001 -0.00081 -0.00082 2.04983 A1 2.23683 -0.00034 -0.00001 -0.00146 -0.00147 2.23535 A2 2.12986 0.00017 0.00001 0.00072 0.00073 2.13059 A3 1.91650 0.00017 0.00001 0.00074 0.00074 1.91724 A4 2.17904 0.00006 0.00001 0.00025 0.00026 2.17931 A5 2.09131 -0.00014 -0.00002 -0.00077 -0.00079 2.09052 A6 2.01283 0.00008 0.00001 0.00052 0.00053 2.01336 A7 2.24848 0.00005 0.00000 0.00020 0.00021 2.24869 A8 1.98626 -0.00002 0.00000 -0.00009 -0.00009 1.98617 A9 2.04844 -0.00003 0.00000 -0.00012 -0.00012 2.04832 A10 2.15105 0.00000 0.00000 0.00003 0.00003 2.15108 A11 2.10600 0.00000 0.00000 0.00001 0.00001 2.10601 A12 2.02614 -0.00001 0.00000 -0.00004 -0.00004 2.02610 A13 2.07743 -0.00059 -0.00003 -0.00219 -0.00222 2.07521 A14 1.85505 0.00050 0.00004 0.00316 0.00319 1.85824 A15 1.94004 -0.00029 -0.00002 -0.00183 -0.00185 1.93819 A16 1.94004 -0.00029 -0.00002 -0.00183 -0.00185 1.93819 A17 1.91071 -0.00004 0.00023 -0.00079 -0.00056 1.91015 A18 1.91071 -0.00004 0.00023 -0.00079 -0.00056 1.91015 A19 1.90650 0.00017 -0.00042 0.00207 0.00165 1.90815 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.06384 0.00009 0.00029 -0.00005 0.00023 -1.06360 D17 1.06384 -0.00009 -0.00029 0.00005 -0.00023 1.06360 Item Value Threshold Converged? Maximum Force 0.000586 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.010261 0.001800 NO RMS Displacement 0.003623 0.001200 NO Predicted change in Energy=-3.347030D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000487 0.000000 0.001285 2 6 0 0.000974 0.000000 1.327631 3 6 0 1.212624 0.000000 2.171129 4 6 0 2.482948 0.000000 1.799284 5 8 0 -1.053795 0.000000 -0.824053 6 1 0 0.909663 0.000000 -0.568923 7 1 0 -0.931319 0.000000 1.861544 8 1 0 1.006141 0.000000 3.229001 9 1 0 2.796282 0.000000 0.770056 10 1 0 3.268667 0.000000 2.532469 11 6 0 -2.342274 0.000000 -0.275959 12 1 0 -3.029123 0.000000 -1.108775 13 1 0 -2.508327 -0.884892 0.329030 14 1 0 -2.508327 0.884892 0.329030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326346 0.000000 3 C 2.485458 1.476342 0.000000 4 C 3.065194 2.526391 1.323628 0.000000 5 O 1.338915 2.396306 3.756032 4.403459 0.000000 6 H 1.073191 2.103006 2.756751 2.843173 1.979965 7 H 2.080584 1.074353 2.166180 3.414835 2.688388 8 H 3.380753 2.150714 1.077835 2.055493 4.546492 9 H 2.899565 2.850375 2.114469 1.075867 4.167047 10 H 4.133750 3.482736 2.087553 1.074669 5.472652 11 C 2.359109 2.839421 4.315732 5.252562 1.400209 12 H 3.226572 3.888131 5.361920 6.232153 1.995742 13 H 2.680410 2.841976 4.245214 5.278021 2.056282 14 H 2.680410 2.841976 4.245214 5.278021 2.056282 6 7 8 9 10 6 H 0.000000 7 H 3.048998 0.000000 8 H 3.799150 2.371432 0.000000 9 H 2.313481 3.884116 3.041549 0.000000 10 H 3.896605 4.253237 2.367316 1.824622 0.000000 11 C 3.265107 2.561194 4.847332 5.243940 6.274546 12 H 3.975610 3.636423 5.924496 6.120894 7.274669 13 H 3.643077 2.370356 4.641589 5.395963 6.245945 14 H 3.643077 2.370356 4.641589 5.395963 6.245945 11 12 13 14 11 C 0.000000 12 H 1.079510 0.000000 13 H 1.084721 1.766790 0.000000 14 H 1.084721 1.766790 1.769785 0.000000 Stoichiometry C5H8O Framework group CS[SG(C5H6O),X(H2)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058535 -0.668974 0.000000 2 6 0 0.000000 0.656080 0.000000 3 6 0 1.172915 1.552660 0.000000 4 6 0 2.458527 1.237711 0.000000 5 8 0 -0.957977 -1.540408 0.000000 6 1 0 0.992184 -1.198160 0.000000 7 1 0 -0.955129 1.147978 0.000000 8 1 0 0.919562 2.600296 0.000000 9 1 0 2.817350 0.223446 0.000000 10 1 0 3.210842 2.005133 0.000000 11 6 0 -2.269569 -1.050193 0.000000 12 1 0 -2.918678 -1.912748 0.000000 13 1 0 -2.462379 -0.453192 0.884892 14 1 0 -2.462379 -0.453192 -0.884892 --------------------------------------------------------------------- Rotational constants (GHZ): 13.6011241 1.6828680 1.5117137 Standard basis: 6-31G(d) (6D, 7F) There are 80 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7393041462 Hartrees. NAtoms= 14 NActive= 14 NUniq= 13 SFac= 1.20D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 80 26 NBsUse= 106 1.00D-06 NBFU= 80 26 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -268.795772893 A.U. after 8 cycles Convg = 0.6554D-08 -V/T = 2.0011 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011497 0.000000000 0.000017194 2 6 0.000074640 0.000000000 0.000159020 3 6 -0.000023239 0.000000000 0.000003875 4 6 -0.000017596 0.000000000 -0.000004208 5 8 -0.000068163 0.000000000 -0.000221473 6 1 -0.000011070 0.000000000 -0.000006058 7 1 0.000094114 0.000000000 0.000002323 8 1 0.000001864 0.000000000 0.000004998 9 1 -0.000001304 0.000000000 -0.000008153 10 1 -0.000002356 0.000000000 0.000000381 11 6 -0.000030434 0.000000000 0.000063689 12 1 0.000091754 0.000000000 -0.000071958 13 1 -0.000059853 0.000058027 0.000030185 14 1 -0.000059853 -0.000058027 0.000030185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221473 RMS 0.000055483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000289332 RMS 0.000087835 Search for a local minimum. Step number 3 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 5.86D-01 RLast= 5.78D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.01079 0.01690 0.02110 0.02119 0.02498 Eigenvalues --- 0.02899 0.03062 0.03099 0.03099 0.10238 Eigenvalues --- 0.10713 0.15891 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16627 0.21999 Eigenvalues --- 0.22000 0.23337 0.31110 0.34720 0.35174 Eigenvalues --- 0.35432 0.35927 0.36256 0.36499 0.36646 Eigenvalues --- 0.36828 0.37454 0.45920 0.58363 0.61017 Eigenvalues --- 0.619901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.33521432D-07. Quartic linear search produced a step of -0.29270. Iteration 1 RMS(Cart)= 0.00143821 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50643 0.00016 0.00008 0.00009 0.00017 2.50660 R2 2.53018 0.00020 0.00006 0.00018 0.00024 2.53043 R3 2.02804 -0.00001 0.00000 -0.00001 -0.00001 2.02803 R4 2.78988 -0.00004 -0.00004 -0.00003 -0.00007 2.78981 R5 2.03023 -0.00008 -0.00007 -0.00007 -0.00014 2.03009 R6 2.50129 -0.00002 -0.00001 0.00000 -0.00002 2.50128 R7 2.03681 0.00000 0.00000 0.00001 0.00001 2.03682 R8 2.03309 0.00001 0.00000 0.00001 0.00001 2.03311 R9 2.03083 0.00000 0.00000 0.00000 0.00000 2.03083 R10 2.64601 0.00007 0.00006 0.00004 0.00010 2.64611 R11 2.03998 0.00000 -0.00042 0.00048 0.00006 2.04004 R12 2.04983 -0.00002 0.00024 -0.00032 -0.00008 2.04975 R13 2.04983 -0.00002 0.00024 -0.00032 -0.00008 2.04975 A1 2.23535 0.00028 0.00043 0.00040 0.00083 2.23619 A2 2.13059 -0.00013 -0.00021 -0.00015 -0.00037 2.13022 A3 1.91724 -0.00015 -0.00022 -0.00025 -0.00046 1.91678 A4 2.17931 -0.00003 -0.00008 0.00000 -0.00008 2.17923 A5 2.09052 0.00006 0.00023 -0.00001 0.00023 2.09075 A6 2.01336 -0.00004 -0.00015 0.00001 -0.00015 2.01321 A7 2.24869 -0.00003 -0.00006 -0.00004 -0.00010 2.24859 A8 1.98617 0.00002 0.00003 0.00004 0.00006 1.98624 A9 2.04832 0.00001 0.00003 0.00000 0.00004 2.04836 A10 2.15108 0.00000 -0.00001 -0.00001 -0.00002 2.15106 A11 2.10601 0.00000 0.00000 0.00000 0.00000 2.10601 A12 2.02610 0.00000 0.00001 0.00000 0.00001 2.02611 A13 2.07521 0.00029 0.00065 0.00007 0.00072 2.07592 A14 1.85824 -0.00021 -0.00093 0.00008 -0.00085 1.85739 A15 1.93819 0.00013 0.00054 -0.00004 0.00050 1.93869 A16 1.93819 0.00013 0.00054 -0.00004 0.00050 1.93869 A17 1.91015 0.00002 0.00016 0.00001 0.00017 1.91032 A18 1.91015 0.00002 0.00016 0.00001 0.00017 1.91032 A19 1.90815 -0.00009 -0.00048 -0.00001 -0.00049 1.90766 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.06360 -0.00003 -0.00007 0.00004 -0.00003 -1.06364 D17 1.06360 0.00003 0.00007 -0.00004 0.00003 1.06364 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.004180 0.001800 NO RMS Displacement 0.001439 0.001200 NO Predicted change in Energy=-5.248392D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000205 0.000000 0.002332 2 6 0 0.001278 0.000000 1.328769 3 6 0 1.213335 0.000000 2.171620 4 6 0 2.483420 0.000000 1.798995 5 8 0 -1.053857 0.000000 -0.823495 6 1 0 0.909334 0.000000 -0.567942 7 1 0 -0.930593 0.000000 1.863266 8 1 0 1.007464 0.000000 3.229616 9 1 0 2.796107 0.000000 0.769562 10 1 0 3.269591 0.000000 2.531694 11 6 0 -2.342991 0.000000 -0.276804 12 1 0 -3.028228 0.000000 -1.110987 13 1 0 -2.510221 -0.884704 0.328062 14 1 0 -2.510221 0.884704 0.328062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326438 0.000000 3 C 2.485456 1.476306 0.000000 4 C 3.065021 2.526290 1.323619 0.000000 5 O 1.339044 2.396988 3.756444 4.403383 0.000000 6 H 1.073185 2.102873 2.756377 2.842558 1.979754 7 H 2.080736 1.074277 2.165989 3.414618 2.689587 8 H 3.380818 2.150727 1.077840 2.055511 4.547170 9 H 2.899260 2.850224 2.114458 1.075874 4.166540 10 H 4.133588 3.482656 2.087544 1.074668 5.472613 11 C 2.359764 2.841385 4.317666 5.253874 1.400263 12 H 3.226590 3.889771 5.363428 6.232677 1.995192 13 H 2.681612 2.844599 4.248091 5.280416 2.056643 14 H 2.681612 2.844599 4.248091 5.280416 2.056643 6 7 8 9 10 6 H 0.000000 7 H 3.048951 0.000000 8 H 3.798825 2.371281 0.000000 9 H 2.312753 3.883874 3.041564 0.000000 10 H 3.895966 4.253039 2.367343 1.824636 0.000000 11 C 3.265330 2.564132 4.849797 5.244541 6.276045 12 H 3.974832 3.639540 5.926857 6.120403 7.275413 13 H 3.644019 2.373768 4.644978 5.397660 6.248593 14 H 3.644019 2.373768 4.644978 5.397660 6.248593 11 12 13 14 11 C 0.000000 12 H 1.079541 0.000000 13 H 1.084680 1.766888 0.000000 14 H 1.084680 1.766888 1.769408 0.000000 Stoichiometry C5H8O Framework group CS[SG(C5H6O),X(H2)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058398 -0.668175 0.000000 2 6 0 0.000000 0.656977 0.000000 3 6 0 1.173049 1.553322 0.000000 4 6 0 2.458564 1.238015 0.000000 5 8 0 -0.957579 -1.540429 0.000000 6 1 0 0.992180 -1.197115 0.000000 7 1 0 -0.954898 1.149156 0.000000 8 1 0 0.919950 2.601024 0.000000 9 1 0 2.817090 0.223636 0.000000 10 1 0 3.211093 2.005225 0.000000 11 6 0 -2.269927 -1.052086 0.000000 12 1 0 -2.917074 -1.916152 0.000000 13 1 0 -2.464107 -0.455326 0.884704 14 1 0 -2.464107 -0.455326 -0.884704 --------------------------------------------------------------------- Rotational constants (GHZ): 13.6054373 1.6821000 1.5111411 Standard basis: 6-31G(d) (6D, 7F) There are 80 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7156887544 Hartrees. NAtoms= 14 NActive= 14 NUniq= 13 SFac= 1.20D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 80 26 NBsUse= 106 1.00D-06 NBFU= 80 26 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -268.795773387 A.U. after 8 cycles Convg = 0.3228D-08 -V/T = 2.0011 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008211 0.000000000 0.000015636 2 6 -0.000011355 0.000000000 -0.000024899 3 6 0.000001014 0.000000000 -0.000003064 4 6 0.000001425 0.000000000 -0.000001523 5 8 0.000008949 0.000000000 -0.000022122 6 1 0.000002657 0.000000000 -0.000000863 7 1 -0.000011856 0.000000000 0.000002778 8 1 -0.000001296 0.000000000 -0.000001984 9 1 -0.000000285 0.000000000 0.000001471 10 1 -0.000000278 0.000000000 -0.000000143 11 6 -0.000011903 0.000000000 -0.000003072 12 1 0.000028770 0.000000000 0.000011704 13 1 -0.000007027 -0.000008736 0.000013042 14 1 -0.000007027 0.000008736 0.000013042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028770 RMS 0.000009150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049457 RMS 0.000012863 Search for a local minimum. Step number 4 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 9.42D-01 RLast= 1.82D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.01079 0.01690 0.02111 0.02119 0.02498 Eigenvalues --- 0.02899 0.03062 0.03099 0.03099 0.10401 Eigenvalues --- 0.10716 0.15652 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16245 0.21999 Eigenvalues --- 0.22004 0.23226 0.33669 0.35107 0.35425 Eigenvalues --- 0.35432 0.36061 0.36259 0.36499 0.36646 Eigenvalues --- 0.36827 0.38311 0.45710 0.58406 0.61028 Eigenvalues --- 0.641451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.41627019D-08. Quartic linear search produced a step of -0.05234. Iteration 1 RMS(Cart)= 0.00017773 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50660 -0.00003 -0.00001 -0.00003 -0.00003 2.50657 R2 2.53043 -0.00002 -0.00001 -0.00001 -0.00002 2.53041 R3 2.02803 0.00000 0.00000 0.00001 0.00001 2.02803 R4 2.78981 0.00000 0.00000 -0.00001 -0.00001 2.78980 R5 2.03009 0.00001 0.00001 0.00002 0.00002 2.03011 R6 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R7 2.03682 0.00000 0.00000 0.00000 0.00000 2.03682 R8 2.03311 0.00000 0.00000 0.00000 0.00000 2.03310 R9 2.03083 0.00000 0.00000 0.00000 0.00000 2.03083 R10 2.64611 0.00001 -0.00001 0.00003 0.00003 2.64614 R11 2.04004 -0.00003 0.00000 -0.00007 -0.00007 2.03996 R12 2.04975 0.00002 0.00000 0.00004 0.00004 2.04979 R13 2.04975 0.00002 0.00000 0.00004 0.00004 2.04979 A1 2.23619 -0.00004 -0.00004 -0.00008 -0.00012 2.23607 A2 2.13022 0.00002 0.00002 0.00004 0.00006 2.13028 A3 1.91678 0.00002 0.00002 0.00004 0.00006 1.91684 A4 2.17923 0.00000 0.00000 -0.00002 -0.00002 2.17921 A5 2.09075 0.00000 -0.00001 0.00001 0.00000 2.09075 A6 2.01321 0.00001 0.00001 0.00001 0.00002 2.01323 A7 2.24859 0.00000 0.00001 0.00000 0.00000 2.24859 A8 1.98624 0.00000 0.00000 -0.00001 -0.00001 1.98623 A9 2.04836 0.00000 0.00000 0.00001 0.00001 2.04837 A10 2.15106 0.00000 0.00000 0.00000 0.00000 2.15106 A11 2.10601 0.00000 0.00000 0.00000 0.00000 2.10601 A12 2.02611 0.00000 0.00000 0.00000 0.00000 2.02611 A13 2.07592 -0.00005 -0.00004 -0.00011 -0.00015 2.07578 A14 1.85739 -0.00003 0.00004 -0.00024 -0.00019 1.85720 A15 1.93869 0.00001 -0.00003 0.00012 0.00009 1.93879 A16 1.93869 0.00001 -0.00003 0.00012 0.00009 1.93879 A17 1.91032 0.00001 -0.00001 0.00004 0.00003 1.91036 A18 1.91032 0.00001 -0.00001 0.00004 0.00003 1.91036 A19 1.90766 -0.00001 0.00003 -0.00008 -0.00006 1.90760 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.06364 0.00000 0.00000 -0.00003 -0.00003 -1.06366 D17 1.06364 0.00000 0.00000 0.00003 0.00003 1.06366 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000411 0.001800 YES RMS Displacement 0.000178 0.001200 YES Predicted change in Energy=-1.359575D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3264 -DE/DX = 0.0 ! ! R2 R(1,5) 1.339 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0732 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4763 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3236 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0778 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0759 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0747 -DE/DX = 0.0 ! ! R10 R(5,11) 1.4003 -DE/DX = 0.0 ! ! R11 R(11,12) 1.0795 -DE/DX = 0.0 ! ! R12 R(11,13) 1.0847 -DE/DX = 0.0 ! ! R13 R(11,14) 1.0847 -DE/DX = 0.0 ! ! A1 A(2,1,5) 128.124 -DE/DX = 0.0 ! ! A2 A(2,1,6) 122.0527 -DE/DX = 0.0 ! ! A3 A(5,1,6) 109.8233 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.8607 -DE/DX = 0.0 ! ! A5 A(1,2,7) 119.7911 -DE/DX = 0.0 ! ! A6 A(3,2,7) 115.3482 -DE/DX = 0.0 ! ! A7 A(2,3,4) 128.8348 -DE/DX = 0.0 ! ! A8 A(2,3,8) 113.8029 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.3623 -DE/DX = 0.0 ! ! A10 A(3,4,9) 123.2469 -DE/DX = 0.0 ! ! A11 A(3,4,10) 120.6653 -DE/DX = 0.0 ! ! A12 A(9,4,10) 116.0878 -DE/DX = 0.0 ! ! A13 A(1,5,11) 118.9417 -DE/DX = 0.0 ! ! A14 A(5,11,12) 106.4207 -DE/DX = 0.0 ! ! A15 A(5,11,13) 111.0789 -DE/DX = 0.0 ! ! A16 A(5,11,14) 111.0789 -DE/DX = 0.0 ! ! A17 A(12,11,13) 109.4535 -DE/DX = 0.0 ! ! A18 A(12,11,14) 109.4535 -DE/DX = 0.0 ! ! A19 A(13,11,14) 109.3006 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,11) 0.0 -DE/DX = 0.0 ! ! D6 D(6,1,5,11) 180.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(7,2,3,8) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,9) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,10) 180.0 -DE/DX = 0.0 ! ! D13 D(8,3,4,9) 180.0 -DE/DX = 0.0 ! ! D14 D(8,3,4,10) 0.0 -DE/DX = 0.0 ! ! D15 D(1,5,11,12) 180.0 -DE/DX = 0.0 ! ! D16 D(1,5,11,13) -60.9419 -DE/DX = 0.0 ! ! D17 D(1,5,11,14) 60.9419 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000205 0.000000 0.002332 2 6 0 0.001278 0.000000 1.328769 3 6 0 1.213335 0.000000 2.171620 4 6 0 2.483420 0.000000 1.798995 5 8 0 -1.053857 0.000000 -0.823495 6 1 0 0.909334 0.000000 -0.567942 7 1 0 -0.930593 0.000000 1.863266 8 1 0 1.007464 0.000000 3.229616 9 1 0 2.796107 0.000000 0.769562 10 1 0 3.269591 0.000000 2.531694 11 6 0 -2.342991 0.000000 -0.276804 12 1 0 -3.028228 0.000000 -1.110987 13 1 0 -2.510221 -0.884704 0.328062 14 1 0 -2.510221 0.884704 0.328062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326438 0.000000 3 C 2.485456 1.476306 0.000000 4 C 3.065021 2.526290 1.323619 0.000000 5 O 1.339044 2.396988 3.756444 4.403383 0.000000 6 H 1.073185 2.102873 2.756377 2.842558 1.979754 7 H 2.080736 1.074277 2.165989 3.414618 2.689587 8 H 3.380818 2.150727 1.077840 2.055511 4.547170 9 H 2.899260 2.850224 2.114458 1.075874 4.166540 10 H 4.133588 3.482656 2.087544 1.074668 5.472613 11 C 2.359764 2.841385 4.317666 5.253874 1.400263 12 H 3.226590 3.889771 5.363428 6.232677 1.995192 13 H 2.681612 2.844599 4.248091 5.280416 2.056643 14 H 2.681612 2.844599 4.248091 5.280416 2.056643 6 7 8 9 10 6 H 0.000000 7 H 3.048951 0.000000 8 H 3.798825 2.371281 0.000000 9 H 2.312753 3.883874 3.041564 0.000000 10 H 3.895966 4.253039 2.367343 1.824636 0.000000 11 C 3.265330 2.564132 4.849797 5.244541 6.276045 12 H 3.974832 3.639540 5.926857 6.120403 7.275413 13 H 3.644019 2.373768 4.644978 5.397660 6.248593 14 H 3.644019 2.373768 4.644978 5.397660 6.248593 11 12 13 14 11 C 0.000000 12 H 1.079541 0.000000 13 H 1.084680 1.766888 0.000000 14 H 1.084680 1.766888 1.769408 0.000000 Stoichiometry C5H8O Framework group CS[SG(C5H6O),X(H2)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058398 -0.668175 0.000000 2 6 0 0.000000 0.656977 0.000000 3 6 0 1.173049 1.553322 0.000000 4 6 0 2.458564 1.238015 0.000000 5 8 0 -0.957579 -1.540429 0.000000 6 1 0 0.992180 -1.197115 0.000000 7 1 0 -0.954898 1.149156 0.000000 8 1 0 0.919950 2.601024 0.000000 9 1 0 2.817090 0.223636 0.000000 10 1 0 3.211093 2.005225 0.000000 11 6 0 -2.269927 -1.052086 0.000000 12 1 0 -2.917074 -1.916152 0.000000 13 1 0 -2.464107 -0.455326 0.884704 14 1 0 -2.464107 -0.455326 -0.884704 --------------------------------------------------------------------- Rotational constants (GHZ): 13.6054373 1.6821000 1.5111411 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.59340 -11.29226 -11.28094 -11.23227 -11.21627 Alpha occ. eigenvalues -- -11.21113 -1.42001 -1.08130 -1.00275 -0.95094 Alpha occ. eigenvalues -- -0.82122 -0.74239 -0.70771 -0.65781 -0.65226 Alpha occ. eigenvalues -- -0.61894 -0.57779 -0.53547 -0.50937 -0.50679 Alpha occ. eigenvalues -- -0.48393 -0.41943 -0.29841 Alpha virt. eigenvalues -- 0.14094 0.24244 0.26021 0.26410 0.28982 Alpha virt. eigenvalues -- 0.30756 0.31526 0.32470 0.35486 0.35740 Alpha virt. eigenvalues -- 0.37486 0.47815 0.50211 0.53699 0.61438 Alpha virt. eigenvalues -- 0.69265 0.73199 0.76376 0.76938 0.78154 Alpha virt. eigenvalues -- 0.81546 0.83976 0.83987 0.89155 0.90049 Alpha virt. eigenvalues -- 0.93664 0.94649 1.01877 1.11215 1.12700 Alpha virt. eigenvalues -- 1.13440 1.15863 1.16251 1.17436 1.18128 Alpha virt. eigenvalues -- 1.22036 1.25394 1.27141 1.30168 1.32737 Alpha virt. eigenvalues -- 1.33163 1.40389 1.46352 1.54240 1.58595 Alpha virt. eigenvalues -- 1.59546 1.67265 1.75952 1.76977 1.78681 Alpha virt. eigenvalues -- 1.88389 1.95055 2.00820 2.01267 2.08759 Alpha virt. eigenvalues -- 2.25067 2.26399 2.30944 2.36012 2.37650 Alpha virt. eigenvalues -- 2.44524 2.47705 2.51687 2.58320 2.58550 Alpha virt. eigenvalues -- 2.61266 2.64229 2.80616 2.84059 2.86602 Alpha virt. eigenvalues -- 2.92037 2.98448 2.98877 3.17683 3.29772 Alpha virt. eigenvalues -- 3.45305 3.54754 4.47908 4.50911 4.61483 Alpha virt. eigenvalues -- 4.66952 4.72863 4.93783 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.584025 0.648197 -0.034185 -0.012878 0.273503 0.411079 2 C 0.648197 5.098956 0.374745 -0.053668 -0.042291 -0.055053 3 C -0.034185 0.374745 4.833909 0.660196 0.002343 -0.000035 4 C -0.012878 -0.053668 0.660196 5.068631 0.000017 0.001000 5 O 0.273503 -0.042291 0.002343 0.000017 8.317312 -0.039209 6 H 0.411079 -0.055053 -0.000035 0.001000 -0.039209 0.474338 7 H -0.039026 0.391292 -0.031710 0.002881 -0.004378 0.002734 8 H 0.002458 -0.039629 0.395976 -0.040770 -0.000034 0.000018 9 H 0.000890 -0.003478 -0.042441 0.395789 -0.000023 0.001506 10 H 0.000110 0.002581 -0.034131 0.396186 0.000000 -0.000047 11 C -0.048699 -0.008296 -0.000185 0.000009 0.202292 0.003823 12 H 0.002613 0.000413 0.000009 0.000000 -0.033771 -0.000075 13 H -0.000090 0.001912 -0.000186 -0.000004 -0.039043 -0.000137 14 H -0.000090 0.001912 -0.000186 -0.000004 -0.039043 -0.000137 7 8 9 10 11 12 1 C -0.039026 0.002458 0.000890 0.000110 -0.048699 0.002613 2 C 0.391292 -0.039629 -0.003478 0.002581 -0.008296 0.000413 3 C -0.031710 0.395976 -0.042441 -0.034131 -0.000185 0.000009 4 C 0.002881 -0.040770 0.395789 0.396186 0.000009 0.000000 5 O -0.004378 -0.000034 -0.000023 0.000000 0.202292 -0.033771 6 H 0.002734 0.000018 0.001506 -0.000047 0.003823 -0.000075 7 H 0.493216 -0.002406 0.000018 -0.000102 0.001969 0.000091 8 H -0.002406 0.503545 0.003494 -0.004292 -0.000004 0.000000 9 H 0.000018 0.003494 0.505946 -0.028549 0.000001 0.000000 10 H -0.000102 -0.004292 -0.028549 0.491784 0.000000 0.000000 11 C 0.001969 -0.000004 0.000001 0.000000 4.848732 0.404877 12 H 0.000091 0.000000 0.000000 0.000000 0.404877 0.493742 13 H -0.000425 0.000001 0.000000 0.000000 0.390074 -0.028909 14 H -0.000425 0.000001 0.000000 0.000000 0.390074 -0.028909 13 14 1 C -0.000090 -0.000090 2 C 0.001912 0.001912 3 C -0.000186 -0.000186 4 C -0.000004 -0.000004 5 O -0.039043 -0.039043 6 H -0.000137 -0.000137 7 H -0.000425 -0.000425 8 H 0.000001 0.000001 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.390074 0.390074 12 H -0.028909 -0.028909 13 H 0.556175 -0.043378 14 H -0.043378 0.556175 Mulliken atomic charges: 1 1 C 0.212092 2 C -0.317593 3 C -0.124117 4 C -0.417389 5 O -0.597674 6 H 0.200194 7 H 0.186270 8 H 0.181642 9 H 0.166847 10 H 0.176460 11 C -0.184669 12 H 0.189919 13 H 0.164009 14 H 0.164009 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.412286 2 C -0.131324 3 C 0.057525 4 C -0.074082 5 O -0.597674 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.333269 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 788.5201 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2701 Y= 0.4556 Z= 0.0000 Tot= 1.3494 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.9617 YY= -37.3483 ZZ= -40.0635 XY= -0.6586 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1628 YY= -1.2238 ZZ= -3.9390 XY= -0.6586 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.5212 YYY= 2.6769 ZZZ= 0.0000 XYY= -0.1106 XXY= -8.0844 XXZ= 0.0000 XZZ= -6.1706 YZZ= -5.1955 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -583.1047 YYYY= -362.9171 ZZZZ= -47.2167 XXXY= -143.9070 XXXZ= 0.0000 YYYX= -161.7965 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -150.0305 XXZZ= -121.5001 YYZZ= -75.0563 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -61.9957 N-N= 2.197156887544D+02 E-N=-1.067888812970D+03 KE= 2.684914391326D+02 Symmetry A' KE= 2.579119660659D+02 Symmetry A" KE= 1.057947306670D+01 Final structure in terms of initial Z-matrix: C C,1,r2 C,2,r3,1,a3 C,3,r4,2,a4,1,d4,0 O,1,r5,2,a5,3,d5,0 H,1,r6,2,a6,5,d6,0 H,2,r7,3,a7,4,d7,0 H,3,r8,2,a8,1,d8,0 H,4,r9,3,a9,2,d9,0 H,4,r10,3,a10,9,d10,0 C,5,r11,1,a11,2,d11,0 H,11,r12,5,a12,1,d12,0 H,11,r13,5,a13,12,d13,0 H,11,r14,5,a14,12,d14,0 Variables: r2=1.3264377 r3=1.47630574 r4=1.32361866 r5=1.33904365 r6=1.07318494 r7=1.07427687 r8=1.0778403 r9=1.07587401 r10=1.07466797 r11=1.40026327 r12=1.07954117 r13=1.08467954 r14=1.08467954 a3=124.86065213 a4=128.83475915 a5=128.12398234 a6=122.05267925 a7=115.34823434 a8=113.80294775 a9=123.24688201 a10=120.66530479 a11=118.94173855 a12=106.42065573 a13=111.07894725 a14=111.07894725 d4=0. d5=180. d6=180. d7=180. d8=180. d9=0. d10=180. d11=0. d12=180. d13=119.05809509 d14=-119.05809509 1\1\GINC-HPC01\FOpt\RHF\6-31G(d)\C5H8O1\HASHI\31-Aug-2005\0\\# HF/6-31 G(D) OPT\\methoxybutadiene\\0,1\C,0.0283823375,0.,-0.6701211956\C,0.02 94551849,0.,0.6563160711\C,1.2415119993,0.,1.499166535\C,2.5115974669, 0.,1.1265417068\O,-1.0256803622,0.,-1.4959478819\H,0.9375105718,0.,-1. 2403946185\H,-0.9024159618,0.,1.1908130022\H,1.0356405565,0.,2.5571630 662\H,2.8242836615,0.,0.0971087402\H,3.2977675128,0.,1.8592407569\C,-2 .3148144793,0.,-0.9492574227\H,-3.0000507907,0.,-1.7834398624\H,-2.482 0438541,-0.8847037704,-0.3443910985\H,-2.4820438541,0.8847037704,-0.34 43910985\\Version=IA32L-G03RevC.02\State=1-A'\HF=-268.7957734\RMSD=3.2 28e-09\RMSF=9.150e-06\Dipole=-0.4911623,0.,0.2014764\PG=CS [SG(C5H6O1) ,X(H2)]\\@ THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 0 hours 1 minutes 43.6 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Wed Aug 31 16:56:56 2005. Initial command: /usr/local/intel/g03/l1.exe /scr/hashi/Gau-831.inp -scrdir=/scr/hashi/ Entering Link 1 = /usr/local/intel/g03/l1.exe PID= 949. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32L-G03RevC.02 12-Jun-2004 31-Aug-2005 ****************************************** %chk=mbutadiene.chk ---------------------------------------------------------------------- #p HF/6-31G(d) scf=tight pop=full cube=orbitals guess=check geom=check ---------------------------------------------------------------------- 1/29=2,38=1/1; 2/40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1/1,2,3; 4/5=1/1; 5/5=2,32=2,38=6/2; 6/7=3,28=1,44=3/1,4; 99/5=1,9=1/99; Leave Link 1 at Wed Aug 31 16:56:57 2005, MaxMem= 0 cpu: 0.2 (Enter /usr/local/intel/g03/l101.exe) ---------------- methoxybutadiene ---------------- Redundant internal coordinates taken from checkpoint file: mbutadiene.chk Charge = 0 Multiplicity = 1 C,0,0.0283823375,0.,-0.6701211956 C,0,0.0294551849,0.,0.6563160711 C,0,1.2415119993,0.,1.499166535 C,0,2.5115974669,0.,1.1265417068 O,0,-1.0256803622,0.,-1.4959478819 H,0,0.9375105718,0.,-1.2403946185 H,0,-0.9024159618,0.,1.1908130022 H,0,1.0356405565,0.,2.5571630662 H,0,2.8242836615,0.,0.0971087402 H,0,3.2977675128,0.,1.8592407569 C,0,-2.3148144793,0.,-0.9492574227 H,0,-3.0000507907,0.,-1.7834398624 H,0,-2.4820438541,-0.8847037704,-0.3443910985 H,0,-2.4820438541,0.8847037704,-0.3443910985 Recover connectivity data from disk. Isotopes and Nuclear Properties: Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 16 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 IAtSpn= 0 0 0 0 0 1 1 1 1 1 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -5.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 11 12 13 14 IAtWgt= 12 1 1 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 IAtSpn= 0 1 1 1 AtZEff= -3.6000000 -1.0000000 -1.0000000 -1.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 2.7928460 2.7928460 2.7928460 Leave Link 101 at Wed Aug 31 16:56:57 2005, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/intel/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028382 0.000000 -0.670121 2 6 0 0.029455 0.000000 0.656316 3 6 0 1.241512 0.000000 1.499167 4 6 0 2.511597 0.000000 1.126542 5 8 0 -1.025680 0.000000 -1.495948 6 1 0 0.937511 0.000000 -1.240395 7 1 0 -0.902416 0.000000 1.190813 8 1 0 1.035641 0.000000 2.557163 9 1 0 2.824284 0.000000 0.097109 10 1 0 3.297768 0.000000 1.859241 11 6 0 -2.314814 0.000000 -0.949257 12 1 0 -3.000051 0.000000 -1.783440 13 1 0 -2.482044 -0.884704 -0.344391 14 1 0 -2.482044 0.884704 -0.344391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326438 0.000000 3 C 2.485456 1.476306 0.000000 4 C 3.065021 2.526290 1.323619 0.000000 5 O 1.339044 2.396988 3.756444 4.403383 0.000000 6 H 1.073185 2.102873 2.756377 2.842558 1.979754 7 H 2.080736 1.074277 2.165989 3.414618 2.689587 8 H 3.380818 2.150727 1.077840 2.055511 4.547170 9 H 2.899260 2.850224 2.114458 1.075874 4.166540 10 H 4.133588 3.482656 2.087544 1.074668 5.472613 11 C 2.359764 2.841385 4.317666 5.253874 1.400263 12 H 3.226590 3.889771 5.363428 6.232677 1.995192 13 H 2.681612 2.844599 4.248091 5.280416 2.056643 14 H 2.681612 2.844599 4.248091 5.280416 2.056643 6 7 8 9 10 6 H 0.000000 7 H 3.048951 0.000000 8 H 3.798825 2.371281 0.000000 9 H 2.312753 3.883874 3.041564 0.000000 10 H 3.895966 4.253039 2.367343 1.824636 0.000000 11 C 3.265330 2.564132 4.849797 5.244541 6.276045 12 H 3.974832 3.639540 5.926857 6.120403 7.275413 13 H 3.644019 2.373768 4.644978 5.397660 6.248593 14 H 3.644019 2.373768 4.644978 5.397660 6.248593 11 12 13 14 11 C 0.000000 12 H 1.079541 0.000000 13 H 1.084680 1.766888 0.000000 14 H 1.084680 1.766888 1.769408 0.000000 Stoichiometry C5H8O Framework group CS[SG(C5H6O),X(H2)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058398 -0.668175 0.000000 2 6 0 0.000000 0.656977 0.000000 3 6 0 1.173049 1.553322 0.000000 4 6 0 2.458564 1.238015 0.000000 5 8 0 -0.957579 -1.540429 0.000000 6 1 0 0.992180 -1.197115 0.000000 7 1 0 -0.954898 1.149156 0.000000 8 1 0 0.919950 2.601024 0.000000 9 1 0 2.817090 0.223636 0.000000 10 1 0 3.211093 2.005225 0.000000 11 6 0 -2.269927 -1.052086 0.000000 12 1 0 -2.917074 -1.916152 0.000000 13 1 0 -2.464107 -0.455326 0.884704 14 1 0 -2.464107 -0.455326 -0.884704 --------------------------------------------------------------------- Rotational constants (GHZ): 13.6054373 1.6821000 1.5111411 Leave Link 202 at Wed Aug 31 16:56:57 2005, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/intel/g03/l301.exe) Standard basis: 6-31G(d) (6D, 7F) There are 80 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7156887544 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 14 NActive= 14 NUniq= 13 SFac= 1.20D+00 NAtFMM= 60 Big=F Leave Link 301 at Wed Aug 31 16:56:57 2005, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/intel/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 106 RedAO= T NBF= 80 26 NBsUse= 106 1.00D-06 NBFU= 80 26 Leave Link 302 at Wed Aug 31 16:56:57 2005, MaxMem= 6291456 cpu: 0.2 (Enter /usr/local/intel/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Aug 31 16:56:58 2005, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/intel/g03/l401.exe) Initial guess read from the checkpoint file: mbutadiene.chk Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Leave Link 401 at Wed Aug 31 16:56:58 2005, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/intel/g03/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 54861 IEndB= 54861 NGot= 6291456 MDV= 6264578 LenX= 6264578 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -268.795773387144 DIIS: error= 4.17D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -268.795773387144 IErMin= 1 ErrMin= 4.17D-09 ErrMax= 4.17D-09 EMaxC= 1.00D-01 BMatC= 3.55D-15 BMatP= 3.55D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.439 Goal= None Shift= 0.000 RMSDP=9.90D-10 MaxDP=2.07D-08 OVMax= 4.17D-08 SCF Done: E(RHF) = -268.795773387 A.U. after 1 cycles Convg = 0.9904D-09 -V/T = 2.0011 S**2 = 0.0000 KE= 2.684914388548D+02 PE=-1.067888812692D+03 EE= 3.108859116957D+02 Leave Link 502 at Wed Aug 31 16:57:00 2005, MaxMem= 6291456 cpu: 2.1 (Enter /usr/local/intel/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.59340 -11.29226 -11.28094 -11.23227 -11.21627 Alpha occ. eigenvalues -- -11.21113 -1.42001 -1.08130 -1.00275 -0.95094 Alpha occ. eigenvalues -- -0.82122 -0.74239 -0.70771 -0.65781 -0.65226 Alpha occ. eigenvalues -- -0.61894 -0.57779 -0.53547 -0.50937 -0.50679 Alpha occ. eigenvalues -- -0.48393 -0.41943 -0.29841 Alpha virt. eigenvalues -- 0.14094 0.24244 0.26021 0.26410 0.28982 Alpha virt. eigenvalues -- 0.30756 0.31526 0.32470 0.35486 0.35740 Alpha virt. eigenvalues -- 0.37486 0.47815 0.50211 0.53699 0.61438 Alpha virt. eigenvalues -- 0.69265 0.73199 0.76376 0.76938 0.78154 Alpha virt. eigenvalues -- 0.81546 0.83976 0.83987 0.89155 0.90049 Alpha virt. eigenvalues -- 0.93664 0.94649 1.01877 1.11215 1.12700 Alpha virt. eigenvalues -- 1.13440 1.15863 1.16251 1.17436 1.18128 Alpha virt. eigenvalues -- 1.22036 1.25394 1.27141 1.30168 1.32737 Alpha virt. eigenvalues -- 1.33163 1.40389 1.46352 1.54240 1.58595 Alpha virt. eigenvalues -- 1.59546 1.67265 1.75952 1.76977 1.78681 Alpha virt. eigenvalues -- 1.88389 1.95055 2.00820 2.01267 2.08759 Alpha virt. eigenvalues -- 2.25067 2.26399 2.30944 2.36012 2.37650 Alpha virt. eigenvalues -- 2.44524 2.47705 2.51687 2.58320 2.58550 Alpha virt. eigenvalues -- 2.61266 2.64229 2.80616 2.84059 2.86602 Alpha virt. eigenvalues -- 2.92037 2.98448 2.98877 3.17683 3.29772 Alpha virt. eigenvalues -- 3.45305 3.54754 4.47908 4.50911 4.61483 Alpha virt. eigenvalues -- 4.66952 4.72863 4.93783 Molecular Orbital Coefficients 1 2 3 4 5 (A')--O (A')--O (A')--O (A')--O (A')--O EIGENVALUES -- -20.59340 -11.29226 -11.28094 -11.23227 -11.21627 1 1 C 1S -0.00002 0.99563 0.00086 -0.00026 -0.01161 2 2S 0.00033 0.02701 -0.00040 -0.00011 -0.00067 3 2PX -0.00025 -0.00113 0.00007 -0.00006 0.00005 4 2PY -0.00023 -0.00091 -0.00009 0.00002 -0.00021 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00086 -0.00875 0.00207 -0.00098 0.00548 7 3PX -0.00013 -0.00166 -0.00140 0.00037 0.00028 8 3PY 0.00131 -0.00235 0.00189 -0.00018 0.00224 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00010 -0.00144 0.00017 0.00001 -0.00031 11 4YY -0.00005 -0.00109 0.00008 0.00010 -0.00034 12 4ZZ -0.00009 -0.00248 -0.00014 -0.00004 -0.00006 13 4XY -0.00006 0.00043 0.00007 -0.00007 0.00002 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00001 0.01091 -0.00002 0.02248 0.99527 17 2S 0.00010 -0.00010 0.00013 0.00065 0.02801 18 2PX 0.00003 -0.00011 0.00010 -0.00014 0.00020 19 2PY 0.00003 0.00016 0.00013 -0.00007 -0.00014 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00133 0.00512 -0.00302 0.00420 -0.01392 22 3PX -0.00012 0.00140 -0.00078 0.00154 -0.00148 23 3PY 0.00088 -0.00136 0.00071 0.00027 0.00115 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00029 -0.00002 -0.00050 -0.00199 26 4YY -0.00007 -0.00024 -0.00005 -0.00056 -0.00148 27 4ZZ 0.00001 -0.00012 0.00000 -0.00023 -0.00241 28 4XY -0.00006 0.00003 -0.00005 -0.00030 0.00006 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 -0.00004 0.99455 -0.02268 32 2S -0.00002 -0.00004 -0.00016 0.02752 -0.00060 33 2PX -0.00002 0.00001 -0.00004 -0.00016 0.00005 34 2PY -0.00001 0.00009 0.00002 -0.00018 0.00011 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00025 -0.00144 0.00136 -0.01312 0.00452 37 3PX 0.00032 0.00034 -0.00006 -0.00025 -0.00060 38 3PY -0.00022 0.00040 -0.00097 0.00155 -0.00167 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00003 -0.00001 0.00002 -0.00135 -0.00059 41 4YY 0.00000 0.00006 0.00000 -0.00191 -0.00028 42 4ZZ 0.00000 -0.00002 -0.00007 -0.00238 -0.00011 43 4XY 0.00001 0.00002 0.00004 -0.00004 -0.00022 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00010 0.00000 0.04068 -0.00533 47 2S 0.00002 -0.00005 0.00001 0.00075 -0.00021 48 2PX 0.00001 0.00004 0.00004 0.00019 0.00002 49 2PY -0.00001 0.00009 -0.00001 -0.00005 0.00005 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00034 0.00036 -0.00049 0.00431 -0.00098 52 3PX 0.00022 -0.00036 0.00029 -0.00196 0.00034 53 3PY 0.00003 -0.00050 0.00024 -0.00028 0.00014 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00001 -0.00001 -0.00002 -0.00030 0.00012 56 4YY 0.00000 -0.00003 0.00001 -0.00038 0.00007 57 4ZZ 0.00001 -0.00006 -0.00001 -0.00017 -0.00003 58 4XY 0.00001 -0.00004 -0.00001 0.00006 -0.00007 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 O 1S 0.99462 -0.00009 -0.00014 -0.00002 0.00002 62 2S 0.02126 0.00076 0.00029 -0.00010 0.00002 63 2PX -0.00018 0.00015 -0.00020 0.00000 -0.00001 64 2PY 0.00130 0.00013 0.00015 -0.00001 0.00001 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00423 -0.00255 0.00075 0.00054 -0.00036 67 3PX 0.00039 -0.00181 0.00066 0.00016 0.00020 68 3PY -0.00076 -0.00142 -0.00079 0.00020 -0.00017 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00423 -0.00042 -0.00071 -0.00007 0.00005 71 4YY -0.00411 -0.00010 -0.00016 -0.00004 0.00014 72 4ZZ -0.00394 0.00055 0.00016 -0.00007 0.00001 73 4XY 0.00003 -0.00058 0.00027 0.00003 0.00006 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00001 -0.00015 0.00011 -0.00005 -0.00009 77 2S 0.00026 0.00197 0.00087 -0.00009 -0.00025 78 7 H 1S 0.00001 0.00008 0.00000 -0.00007 -0.00016 79 2S -0.00015 0.00010 -0.00011 0.00008 0.00168 80 8 H 1S 0.00002 0.00002 0.00003 -0.00015 -0.00004 81 2S 0.00007 0.00017 0.00026 0.00168 0.00013 82 9 H 1S 0.00002 -0.00009 0.00004 -0.00013 0.00000 83 2S -0.00004 -0.00025 0.00005 -0.00032 0.00011 84 10 H 1S 0.00000 0.00005 -0.00002 -0.00002 0.00002 85 2S -0.00005 0.00027 -0.00008 0.00023 0.00005 86 11 C 1S -0.00001 -0.00092 0.99577 0.00000 0.00005 87 2S 0.00028 -0.00026 0.02783 -0.00005 0.00000 88 2PX 0.00040 -0.00001 0.00113 -0.00002 0.00002 89 2PY -0.00016 -0.00001 -0.00024 -0.00002 0.00000 90 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0.02866 0.00222 0.02939 0.06733 104 2S -0.00078 0.01153 0.00074 0.01595 0.03961 105 14 H 1S -0.00183 0.02866 0.00222 0.02939 0.06733 106 2S -0.00078 0.01153 0.00074 0.01595 0.03961 91 92 93 94 95 91 3S 0.25081 92 3PX 0.00000 0.04194 93 3PY 0.00000 0.00000 0.10113 94 3PZ 0.00000 0.00000 0.00000 0.09137 95 4XX -0.00432 0.00000 0.00000 0.00000 0.00400 96 4YY 0.00628 0.00000 0.00000 0.00000 -0.00032 97 4ZZ 0.00782 0.00000 0.00000 0.00000 -0.00083 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.04154 0.02306 0.04787 0.00000 0.00081 102 2S 0.02612 0.01660 0.04130 0.00000 0.00136 103 13 H 1S 0.04311 0.00044 0.02026 0.04244 -0.00128 104 2S 0.02466 -0.00026 0.01698 0.03762 -0.00291 105 14 H 1S 0.04311 0.00044 0.02026 0.04244 -0.00128 106 2S 0.02466 -0.00026 0.01698 0.03762 -0.00291 96 97 98 99 100 96 4YY 0.00122 97 4ZZ 0.00008 0.00256 98 4XY 0.00000 0.00000 0.00331 99 4XZ 0.00000 0.00000 0.00000 0.00146 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00306 101 12 H 1S 0.00434 -0.00098 0.00611 0.00000 0.00000 102 2S 0.00298 -0.00282 0.00103 0.00000 0.00000 103 13 H 1S 0.00046 0.00478 0.00020 0.00070 0.00502 104 2S 0.00005 0.00367 0.00006 0.00019 0.00108 105 14 H 1S 0.00046 0.00478 0.00020 0.00070 0.00502 106 2S 0.00005 0.00367 0.00006 0.00019 0.00108 101 102 103 104 105 101 12 H 1S 0.21381 102 2S 0.09125 0.09743 103 13 H 1S -0.00047 -0.00579 0.21437 104 2S -0.00666 -0.01599 0.10284 0.13613 105 14 H 1S -0.00047 -0.00579 -0.00056 -0.00831 0.21437 106 2S -0.00666 -0.01599 -0.00831 -0.02619 0.10284 106 106 2S 0.13613 Gross orbital populations: 1 1 1 C 1S 1.99662 2 2S 0.67583 3 2PX 0.65397 4 2PY 0.75647 5 2PZ 0.51216 6 3S 0.40819 7 3PX 0.17882 8 3PY 0.12630 9 3PZ 0.38835 10 4XX 0.02817 11 4YY 0.02779 12 4ZZ -0.02170 13 4XY 0.03200 14 4XZ 0.00654 15 4YZ 0.01839 16 2 C 1S 1.99648 17 2S 0.65054 18 2PX 0.70285 19 2PY 0.73842 20 2PZ 0.59521 21 3S 0.50276 22 3PX 0.32754 23 3PY 0.19738 24 3PZ 0.54697 25 4XX 0.02688 26 4YY 0.02501 27 4ZZ -0.01793 28 4XY 0.01519 29 4XZ 0.00193 30 4YZ 0.00834 31 3 C 1S 1.99662 32 2S 0.66993 33 2PX 0.75701 34 2PY 0.71152 35 2PZ 0.50833 36 3S 0.48899 37 3PX 0.16491 38 3PY 0.31522 39 3PZ 0.44981 40 4XX 0.02470 41 4YY 0.02814 42 4ZZ -0.01919 43 4XY 0.01527 44 4XZ 0.01116 45 4YZ 0.00172 46 4 C 1S 1.99647 47 2S 0.65504 48 2PX 0.75200 49 2PY 0.71006 50 2PZ 0.53845 51 3S 0.57951 52 3PX 0.25106 53 3PY 0.36237 54 3PZ 0.51121 55 4XX 0.02629 56 4YY 0.03065 57 4ZZ -0.02017 58 4XY 0.01690 59 4XZ 0.00709 60 4YZ 0.00048 61 5 O 1S 1.99528 62 2S 0.89072 63 2PX 0.80572 64 2PY 0.99906 65 2PZ 1.11190 66 3S 0.91236 67 3PX 0.44226 68 3PY 0.64453 69 3PZ 0.73566 70 4XX 0.02827 71 4YY 0.00784 72 4ZZ 0.00180 73 4XY 0.01461 74 4XZ 0.00395 75 4YZ 0.00374 76 6 H 1S 0.53601 77 2S 0.26380 78 7 H 1S 0.52946 79 2S 0.28427 80 8 H 1S 0.53267 81 2S 0.28569 82 9 H 1S 0.52987 83 2S 0.30329 84 10 H 1S 0.52765 85 2S 0.29589 86 11 C 1S 1.99658 87 2S 0.63977 88 2PX 0.55136 89 2PY 0.72046 90 2PZ 0.73188 91 3S 0.57739 92 3PX 0.15205 93 3PY 0.35666 94 3PZ 0.34976 95 4XX 0.02243 96 4YY 0.01726 97 4ZZ 0.02128 98 4XY 0.02048 99 4XZ 0.01046 100 4YZ 0.01686 101 12 H 1S 0.53449 102 2S 0.27559 103 13 H 1S 0.53504 104 2S 0.30095 105 14 H 1S 0.53504 106 2S 0.30095 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.584025 0.648197 -0.034185 -0.012878 0.273503 0.411079 2 C 0.648197 5.098956 0.374745 -0.053668 -0.042291 -0.055053 3 C -0.034185 0.374745 4.833909 0.660196 0.002343 -0.000035 4 C -0.012878 -0.053668 0.660196 5.068631 0.000017 0.001000 5 O 0.273503 -0.042291 0.002343 0.000017 8.317312 -0.039209 6 H 0.411079 -0.055053 -0.000035 0.001000 -0.039209 0.474338 7 H -0.039026 0.391292 -0.031710 0.002881 -0.004378 0.002734 8 H 0.002458 -0.039629 0.395976 -0.040770 -0.000034 0.000018 9 H 0.000890 -0.003478 -0.042441 0.395789 -0.000023 0.001506 10 H 0.000110 0.002581 -0.034131 0.396186 0.000000 -0.000047 11 C -0.048699 -0.008296 -0.000185 0.000009 0.202292 0.003823 12 H 0.002613 0.000413 0.000009 0.000000 -0.033771 -0.000075 13 H -0.000090 0.001912 -0.000186 -0.000004 -0.039043 -0.000137 14 H -0.000090 0.001912 -0.000186 -0.000004 -0.039043 -0.000137 7 8 9 10 11 12 1 C -0.039026 0.002458 0.000890 0.000110 -0.048699 0.002613 2 C 0.391292 -0.039629 -0.003478 0.002581 -0.008296 0.000413 3 C -0.031710 0.395976 -0.042441 -0.034131 -0.000185 0.000009 4 C 0.002881 -0.040770 0.395789 0.396186 0.000009 0.000000 5 O -0.004378 -0.000034 -0.000023 0.000000 0.202292 -0.033771 6 H 0.002734 0.000018 0.001506 -0.000047 0.003823 -0.000075 7 H 0.493216 -0.002406 0.000018 -0.000102 0.001969 0.000091 8 H -0.002406 0.503545 0.003494 -0.004292 -0.000004 0.000000 9 H 0.000018 0.003494 0.505946 -0.028549 0.000001 0.000000 10 H -0.000102 -0.004292 -0.028549 0.491784 0.000000 0.000000 11 C 0.001969 -0.000004 0.000001 0.000000 4.848732 0.404877 12 H 0.000091 0.000000 0.000000 0.000000 0.404877 0.493742 13 H -0.000425 0.000001 0.000000 0.000000 0.390074 -0.028909 14 H -0.000425 0.000001 0.000000 0.000000 0.390074 -0.028909 13 14 1 C -0.000090 -0.000090 2 C 0.001912 0.001912 3 C -0.000186 -0.000186 4 C -0.000004 -0.000004 5 O -0.039043 -0.039043 6 H -0.000137 -0.000137 7 H -0.000425 -0.000425 8 H 0.000001 0.000001 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.390074 0.390074 12 H -0.028909 -0.028909 13 H 0.556175 -0.043378 14 H -0.043378 0.556175 Mulliken atomic charges: 1 1 C 0.212092 2 C -0.317593 3 C -0.124117 4 C -0.417389 5 O -0.597674 6 H 0.200194 7 H 0.186270 8 H 0.181642 9 H 0.166847 10 H 0.176460 11 C -0.184669 12 H 0.189919 13 H 0.164009 14 H 0.164009 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.412286 2 C -0.131323 3 C 0.057525 4 C -0.074082 5 O -0.597674 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.333269 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 788.5201 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2701 Y= 0.4556 Z= 0.0000 Tot= 1.3494 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.9617 YY= -37.3483 ZZ= -40.0635 XY= -0.6586 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1628 YY= -1.2238 ZZ= -3.9390 XY= -0.6586 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.5212 YYY= 2.6769 ZZZ= 0.0000 XYY= -0.1106 XXY= -8.0844 XXZ= 0.0000 XZZ= -6.1706 YZZ= -5.1955 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -583.1047 YYYY= -362.9171 ZZZZ= -47.2167 XXXY= -143.9070 XXXZ= 0.0000 YYYX= -161.7965 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -150.0305 XXZZ= -121.5001 YYZZ= -75.0563 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -61.9957 N-N= 2.197156887544D+02 E-N=-1.067888812297D+03 KE= 2.684914388548D+02 Symmetry A' KE= 2.579119657526D+02 Symmetry A" KE= 1.057947310219D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A')--O -20.59340 29.14360 2 (A')--O -11.29226 16.00558 3 (A')--O -11.28094 16.00542 4 (A')--O -11.23227 16.00253 5 (A')--O -11.21627 16.00101 6 (A')--O -11.21113 16.00192 7 (A')--O -1.42001 2.50809 8 (A')--O -1.08130 1.54920 9 (A')--O -1.00275 1.63514 10 (A')--O -0.95094 1.57736 11 (A')--O -0.82122 1.44767 12 (A')--O -0.74239 1.37247 13 (A')--O -0.70771 1.36768 14 (A")--O -0.65781 1.39473 15 (A')--O -0.65226 1.43841 16 (A')--O -0.61894 1.12619 17 (A')--O -0.57779 1.39517 18 (A')--O -0.53547 1.40436 19 (A')--O -0.50937 1.34391 20 (A")--O -0.50679 1.47771 21 (A')--O -0.48393 1.63027 22 (A")--O -0.41943 1.14225 23 (A")--O -0.29841 1.27505 24 (A")--V 0.14094 1.17762 25 (A')--V 0.24244 0.86311 26 (A')--V 0.26021 0.90412 27 (A')--V 0.26410 0.88706 28 (A")--V 0.28982 1.31781 29 (A')--V 0.30756 1.14154 30 (A')--V 0.31526 1.00403 31 (A")--V 0.32470 0.87854 32 (A')--V 0.35486 0.99109 33 (A')--V 0.35740 1.17281 34 (A')--V 0.37486 1.07648 35 (A')--V 0.47815 1.37602 36 (A')--V 0.50211 1.75815 37 (A')--V 0.53699 1.39103 38 (A')--V 0.61438 1.28068 39 (A')--V 0.69265 1.81261 40 (A")--V 0.73199 1.82178 41 (A')--V 0.76376 1.83697 42 (A")--V 0.76938 1.87888 43 (A')--V 0.78154 1.99669 44 (A')--V 0.81546 2.57794 45 (A")--V 0.83976 2.09041 46 (A')--V 0.83987 1.96349 47 (A")--V 0.89155 2.35247 48 (A')--V 0.90049 2.48634 49 (A')--V 0.93664 2.26094 50 (A")--V 0.94649 2.45974 51 (A')--V 1.01877 2.33040 52 (A')--V 1.11215 2.60975 53 (A')--V 1.12700 2.71282 54 (A")--V 1.13440 2.69009 55 (A')--V 1.15863 2.32174 56 (A')--V 1.16251 2.98999 57 (A')--V 1.17436 2.90863 58 (A')--V 1.18128 2.93001 59 (A')--V 1.22036 2.76795 60 (A')--V 1.25394 2.76208 61 (A')--V 1.27141 2.41433 62 (A')--V 1.30168 2.57360 63 (A")--V 1.32737 3.57934 64 (A')--V 1.33163 2.70647 65 (A')--V 1.40389 2.56645 66 (A')--V 1.46352 2.37749 67 (A')--V 1.54240 2.53034 68 (A')--V 1.58595 3.11733 69 (A")--V 1.59546 2.50672 70 (A")--V 1.67265 2.58347 71 (A")--V 1.75952 2.61985 72 (A')--V 1.76977 2.65881 73 (A")--V 1.78681 2.64551 74 (A")--V 1.88389 2.81700 75 (A')--V 1.95055 2.87395 76 (A')--V 2.00820 2.96763 77 (A")--V 2.01267 2.85660 78 (A')--V 2.08759 3.14064 79 (A')--V 2.25067 3.48960 80 (A')--V 2.26399 3.42676 81 (A')--V 2.30944 3.40485 82 (A")--V 2.36012 3.26816 83 (A')--V 2.37650 3.52882 84 (A')--V 2.44524 4.03914 85 (A")--V 2.47705 3.42645 86 (A')--V 2.51687 3.66974 87 (A")--V 2.58320 3.55868 88 (A')--V 2.58550 3.71331 89 (A')--V 2.61266 3.72039 90 (A")--V 2.64229 3.54522 91 (A')--V 2.80616 3.94113 92 (A")--V 2.84059 3.78476 93 (A')--V 2.86602 4.18825 94 (A')--V 2.92037 4.56339 95 (A')--V 2.98448 4.24973 96 (A")--V 2.98877 3.93715 97 (A')--V 3.17683 4.71552 98 (A')--V 3.29772 4.82769 99 (A')--V 3.45305 5.16397 100 (A')--V 3.54754 5.09310 101 (A')--V 4.47908 10.93873 102 (A')--V 4.50911 10.12841 103 (A')--V 4.61483 10.17414 104 (A')--V 4.66952 10.45935 105 (A')--V 4.72863 10.05174 106 (A')--V 4.93783 10.11006 Total kinetic energy from orbitals= 2.684914388548D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Aug 31 16:57:01 2005, MaxMem= 6291456 cpu: 0.5 (Enter /usr/local/intel/g03/l604.exe) Map values of orbitals over a grid of points: Using the total density. Writing cube to file mbutadiene.cube. IGUnit= -31 Origin= -5.716327 -4.498486 -3.446400 N1= 102 XYZInc= 0.115559 0.000000 0.000000 N2= 83 XYZInc= 0.000000 0.115559 0.000000 N3= 61 XYZInc= 0.000000 0.000000 0.115559 Plotting 2 molecular orbitals. 23 24 Using the SCF density. There are 516426 points. Will hold 4331 in memory. LenV= 5799373 MDV= 6291456. Leave Link 604 at Wed Aug 31 16:57:20 2005, MaxMem= 6291456 cpu: 18.8 (Enter /usr/local/intel/g03/l9999.exe) 1\1\GINC-HPC01\SP\RHF\6-31G(d)\C5H8O1\HASHI\31-Aug-2005\0\\#P HF/6-31G (D) SCF=TIGHT POP=FULL CUBE=ORBITALS GUESS=CHECK GEOM=CHECK\\methoxybu tadiene\\0,1\C,0,0.0283823375,0.,-0.6701211956\C,0,0.0294551849,0.,0.6 563160711\C,0,1.2415119993,0.,1.499166535\C,0,2.5115974669,0.,1.126541 7068\O,0,-1.0256803622,0.,-1.4959478819\H,0,0.9375105718,0.,-1.2403946 185\H,0,-0.9024159618,0.,1.1908130022\H,0,1.0356405565,0.,2.5571630662 \H,0,2.8242836615,0.,0.0971087402\H,0,3.2977675128,0.,1.8592407569\C,0 ,-2.3148144793,0.,-0.9492574227\H,0,-3.0000507907,0.,-1.7834398624\H,0 ,-2.4820438541,-0.8847037704,-0.3443910985\H,0,-2.4820438541,0.8847037 704,-0.3443910985\\Version=IA32L-G03RevC.02\State=1-A'\HF=-268.7957734 \RMSD=9.904e-10\Dipole=-0.4911622,0.,0.2014764\PG=CS [SG(C5H6O1),X(H2) ]\\@ WE ARE REACHING THE STAGE WHERE THE PROBLEMS WE MUST SOLVE ARE GOING TO BECOME INSOLUBLE WITHOUT COMPUTERS. I DO NOT FEAR COMPUTERS. I FEAR THE LACK OF THEM. -- ISSAC ASIMOV Job cpu time: 0 days 0 hours 0 minutes 23.2 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Wed Aug 31 16:57:20 2005.