Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6868. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Dec-2017 ****************************************** %chk=H:\Exercise 2 TS comp\DioxolePM6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.82663 -0.88235 0. C -0.30477 -0.88235 0. C -1.06373 1.45508 -0.13319 H -2.17475 -1.55767 -0.82137 H 0.08386 -1.41695 -0.90328 H -1.09941 2.20115 0.6998 H -1.02461 2.03267 -1.09092 O -2.23275 0.58462 0.00275 O 0.16401 0.56551 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5219 estimate D2E/DX2 ! ! R2 R(1,4) 1.1189 estimate D2E/DX2 ! ! R3 R(1,8) 1.5222 estimate D2E/DX2 ! ! R4 R(2,5) 1.1193 estimate D2E/DX2 ! ! R5 R(2,9) 1.5219 estimate D2E/DX2 ! ! R6 R(3,6) 1.1188 estimate D2E/DX2 ! ! R7 R(3,7) 1.1191 estimate D2E/DX2 ! ! R8 R(3,8) 1.4638 estimate D2E/DX2 ! ! R9 R(3,9) 1.522 estimate D2E/DX2 ! ! A1 A(2,1,4) 108.1276 estimate D2E/DX2 ! ! A2 A(2,1,8) 105.4743 estimate D2E/DX2 ! ! A3 A(4,1,8) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,5) 110.3173 estimate D2E/DX2 ! ! A5 A(1,2,9) 107.9403 estimate D2E/DX2 ! ! A6 A(5,2,9) 110.332 estimate D2E/DX2 ! ! A7 A(6,3,7) 107.1046 estimate D2E/DX2 ! ! A8 A(6,3,8) 107.5735 estimate D2E/DX2 ! ! A9 A(6,3,9) 110.5072 estimate D2E/DX2 ! ! A10 A(7,3,8) 114.4753 estimate D2E/DX2 ! ! A11 A(7,3,9) 110.3864 estimate D2E/DX2 ! ! A12 A(8,3,9) 106.7696 estimate D2E/DX2 ! ! A13 A(1,8,3) 111.0912 estimate D2E/DX2 ! ! A14 A(2,9,3) 107.9138 estimate D2E/DX2 ! ! D1 D(4,1,2,5) 8.8076 estimate D2E/DX2 ! ! D2 D(4,1,2,9) 129.4264 estimate D2E/DX2 ! ! D3 D(8,1,2,5) -120.7263 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.1076 estimate D2E/DX2 ! ! D5 D(2,1,8,3) 5.7812 estimate D2E/DX2 ! ! D6 D(4,1,8,3) -116.4011 estimate D2E/DX2 ! ! D7 D(1,2,9,3) -5.2768 estimate D2E/DX2 ! ! D8 D(5,2,9,3) 115.3328 estimate D2E/DX2 ! ! D9 D(6,3,8,1) -127.6948 estimate D2E/DX2 ! ! D10 D(7,3,8,1) 113.4144 estimate D2E/DX2 ! ! D11 D(9,3,8,1) -9.0594 estimate D2E/DX2 ! ! D12 D(6,3,9,2) 125.4449 estimate D2E/DX2 ! ! D13 D(7,3,9,2) -116.2609 estimate D2E/DX2 ! ! D14 D(8,3,9,2) 8.7408 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 47 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.826625 -0.882353 0.000000 2 6 0 -0.304767 -0.882353 0.000000 3 6 0 -1.063734 1.455080 -0.133186 4 1 0 -2.174747 -1.557670 -0.821372 5 1 0 0.083860 -1.416951 -0.903280 6 1 0 -1.099411 2.201150 0.699798 7 1 0 -1.024613 2.032665 -1.090922 8 8 0 -2.232746 0.584618 0.002754 9 8 0 0.164006 0.565512 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521858 0.000000 3 C 2.462384 2.461171 0.000000 4 H 1.118881 2.151169 3.283993 0.000000 5 H 2.179831 1.119259 3.187253 2.264468 0.000000 6 H 3.244464 3.260240 1.118819 4.195120 4.130453 7 H 3.214135 3.194623 1.119104 3.779679 3.628191 8 O 1.522152 2.422625 1.463821 2.296072 3.192779 9 O 2.461488 1.521861 1.521977 3.263789 2.180022 6 7 8 9 6 H 0.000000 7 H 1.800183 0.000000 8 O 2.093679 2.180035 0.000000 9 O 2.182029 2.180703 2.396829 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.116545 -0.759653 -0.114170 2 6 0 -1.093577 0.762002 -0.123681 3 6 0 1.225244 -0.030638 0.104689 4 1 0 -1.828271 -1.092099 0.682586 5 1 0 -1.656752 1.164678 0.755766 6 1 0 2.002318 -0.083070 -0.698530 7 1 0 1.765916 0.006447 1.083817 8 8 0 0.343141 -1.187506 -0.057558 9 8 0 0.360116 1.209228 -0.070526 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6995290 7.4449215 3.9766084 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 113.8908018633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888130. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.424780830249E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 1.0029 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.10152 -1.02637 -0.94139 -0.86678 -0.75904 Alpha occ. eigenvalues -- -0.63252 -0.59751 -0.58621 -0.56865 -0.50097 Alpha occ. eigenvalues -- -0.48001 -0.44035 -0.41400 -0.32953 Alpha virt. eigenvalues -- -0.04976 0.04055 0.05174 0.09388 0.12602 Alpha virt. eigenvalues -- 0.14002 0.16273 0.17061 0.17619 0.17800 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.992872 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.998809 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.809642 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.809943 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.813170 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866064 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.877571 0.000000 0.000000 8 O 0.000000 6.411075 0.000000 9 O 0.000000 0.000000 6.420855 Mulliken charges: 1 1 C 0.007128 2 C 0.001191 3 C 0.190358 4 H 0.190057 5 H 0.186830 6 H 0.133936 7 H 0.122429 8 O -0.411075 9 O -0.420855 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.197186 2 C 0.188021 3 C 0.446723 8 O -0.411075 9 O -0.420855 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5449 Y= -0.1602 Z= 2.1465 Tot= 2.2203 N-N= 1.138908018633D+02 E-N=-1.944709020527D+02 KE=-1.473605008950D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.133805324 0.078159033 -0.043281324 2 6 -0.115703248 0.085571706 -0.046717165 3 6 0.018156927 -0.028187949 0.016987133 4 1 -0.021982843 0.012335434 0.034523617 5 1 0.017136176 -0.000285880 0.036874898 6 1 0.003593118 -0.014626421 -0.001815799 7 1 -0.001692275 -0.018435252 0.005161365 8 8 0.018644810 -0.065055364 -0.002047890 9 8 -0.051957990 -0.049475307 0.000315165 ------------------------------------------------------------------- Cartesian Forces: Max 0.133805324 RMS 0.048687538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.111942598 RMS 0.032507737 Search for a local minimum. Step number 1 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00351 0.00543 0.03669 0.03939 0.07001 Eigenvalues --- 0.09566 0.10238 0.11454 0.12004 0.12080 Eigenvalues --- 0.23328 0.23647 0.29116 0.29459 0.30162 Eigenvalues --- 0.30180 0.31639 0.31655 0.31678 0.31684 Eigenvalues --- 0.35709 RFO step: Lambda=-1.12688680D-01 EMin= 3.51262155D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.597 Iteration 1 RMS(Cart)= 0.05575257 RMS(Int)= 0.00340897 Iteration 2 RMS(Cart)= 0.00290705 RMS(Int)= 0.00162906 Iteration 3 RMS(Cart)= 0.00000865 RMS(Int)= 0.00162904 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00162904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87589 -0.11194 0.00000 -0.16549 -0.16427 2.71163 R2 2.11438 -0.02595 0.00000 -0.03610 -0.03610 2.07828 R3 2.87645 -0.08718 0.00000 -0.12710 -0.12663 2.74982 R4 2.11509 -0.02367 0.00000 -0.03296 -0.03296 2.08213 R5 2.87590 -0.08531 0.00000 -0.12396 -0.12366 2.75224 R6 2.11426 -0.01122 0.00000 -0.01561 -0.01561 2.09866 R7 2.11480 -0.01399 0.00000 -0.01947 -0.01947 2.09533 R8 2.76622 -0.03096 0.00000 -0.03596 -0.03685 2.72937 R9 2.87612 -0.05286 0.00000 -0.07269 -0.07376 2.80236 A1 1.88718 0.02381 0.00000 0.08830 0.08567 1.97285 A2 1.84087 0.02121 0.00000 0.03625 0.03648 1.87735 A3 2.09440 -0.00990 0.00000 -0.00279 -0.00841 2.08598 A4 1.92540 0.02472 0.00000 0.08523 0.08273 2.00813 A5 1.88391 0.01366 0.00000 0.02149 0.02213 1.90604 A6 1.92566 -0.00338 0.00000 0.01628 0.01223 1.93788 A7 1.86933 0.01137 0.00000 0.03173 0.03174 1.90107 A8 1.87751 -0.00228 0.00000 -0.00265 -0.00228 1.87523 A9 1.92871 -0.00829 0.00000 -0.01883 -0.01844 1.91028 A10 1.99797 -0.00270 0.00000 -0.01227 -0.01198 1.98599 A11 1.92661 -0.00001 0.00000 -0.00474 -0.00445 1.92216 A12 1.86348 0.00125 0.00000 0.00542 0.00409 1.86757 A13 1.93891 -0.02375 0.00000 -0.04222 -0.04184 1.89707 A14 1.88345 -0.01367 0.00000 -0.02355 -0.02361 1.85985 D1 0.15372 -0.00384 0.00000 -0.01344 -0.01277 0.14096 D2 2.25892 0.01525 0.00000 0.07054 0.07454 2.33346 D3 -2.10707 -0.02053 0.00000 -0.08924 -0.09281 -2.19988 D4 -0.00188 -0.00145 0.00000 -0.00526 -0.00550 -0.00738 D5 0.10090 0.00505 0.00000 0.01207 0.01215 0.11305 D6 -2.03158 -0.03832 0.00000 -0.13585 -0.13492 -2.16650 D7 -0.09210 -0.00359 0.00000 -0.00492 -0.00501 -0.09711 D8 2.01294 0.03310 0.00000 0.12224 0.12246 2.13540 D9 -2.22869 0.00381 0.00000 0.00652 0.00676 -2.22193 D10 1.97945 -0.00725 0.00000 -0.02403 -0.02418 1.95528 D11 -0.15812 -0.00641 0.00000 -0.01402 -0.01380 -0.17192 D12 2.18943 -0.00015 0.00000 0.00202 0.00182 2.19125 D13 -2.02914 0.00873 0.00000 0.02655 0.02671 -2.00243 D14 0.15256 0.00622 0.00000 0.01198 0.01183 0.16438 Item Value Threshold Converged? Maximum Force 0.111943 0.000450 NO RMS Force 0.032508 0.000300 NO Maximum Displacement 0.117043 0.001800 NO RMS Displacement 0.056085 0.001200 NO Predicted change in Energy=-5.504179D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.779608 -0.825313 -0.038793 2 6 0 -0.344679 -0.823949 -0.036632 3 6 0 -1.064407 1.417463 -0.134620 4 1 0 -2.208192 -1.511445 -0.783810 5 1 0 0.123743 -1.389927 -0.857759 6 1 0 -1.087747 2.139213 0.709107 7 1 0 -1.030918 1.980920 -1.088994 8 8 0 -2.220107 0.561115 -0.003899 9 8 0 0.133135 0.551620 -0.010808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434931 0.000000 3 C 2.356001 2.356170 0.000000 4 H 1.099778 2.122170 3.210637 0.000000 5 H 2.147612 1.101816 3.133060 2.336269 0.000000 6 H 3.134716 3.144615 1.110560 4.100183 4.046925 7 H 3.088431 3.073382 1.108799 3.698071 3.570619 8 O 1.455143 2.331674 1.444321 2.214477 3.166903 9 O 2.356971 1.456421 1.482943 3.214899 2.118258 6 7 8 9 6 H 0.000000 7 H 1.805949 0.000000 8 O 2.069060 2.146497 0.000000 9 O 2.128211 2.135510 2.353271 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061120 -0.712202 -0.098938 2 6 0 -1.039704 0.722516 -0.111244 3 6 0 1.183655 -0.026662 0.105421 4 1 0 -1.789972 -1.125634 0.613354 5 1 0 -1.639953 1.204951 0.676765 6 1 0 1.946791 -0.066351 -0.700427 7 1 0 1.698494 0.006664 1.086881 8 8 0 0.319041 -1.171665 -0.060332 9 8 0 0.341916 1.181472 -0.070669 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1083406 8.0837074 4.2504085 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 115.7893244495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\DioxolePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000111 0.001874 0.000533 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888130. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.136706472037E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.084173642 0.046284983 -0.037293521 2 6 -0.070059312 0.052045389 -0.041380075 3 6 0.015137313 -0.002459636 0.015928196 4 1 -0.022175881 0.005418237 0.028898077 5 1 0.017563889 -0.004890895 0.030674841 6 1 0.002307737 -0.007951359 0.000261915 7 1 -0.001931209 -0.012153473 0.000972149 8 8 -0.001216796 -0.044770689 -0.000403689 9 8 -0.023799382 -0.031522556 0.002342106 ------------------------------------------------------------------- Cartesian Forces: Max 0.084173642 RMS 0.031539953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058708335 RMS 0.019510920 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.61D-02 DEPred=-5.50D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.71D-01 DXNew= 5.0454D-01 1.1128D+00 Trust test= 1.02D+00 RLast= 3.71D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00356 0.00540 0.02682 0.03123 0.07019 Eigenvalues --- 0.09614 0.11057 0.11434 0.11742 0.12016 Eigenvalues --- 0.23277 0.23480 0.28529 0.29446 0.30059 Eigenvalues --- 0.31526 0.31631 0.31662 0.31665 0.32461 Eigenvalues --- 0.40933 RFO step: Lambda=-2.25308733D-02 EMin= 3.56348684D-03 Quartic linear search produced a step of 1.13248. Iteration 1 RMS(Cart)= 0.07682029 RMS(Int)= 0.06542491 Iteration 2 RMS(Cart)= 0.05956656 RMS(Int)= 0.01906707 Iteration 3 RMS(Cart)= 0.00489905 RMS(Int)= 0.01819921 Iteration 4 RMS(Cart)= 0.00002566 RMS(Int)= 0.01819914 Iteration 5 RMS(Cart)= 0.00000139 RMS(Int)= 0.01819914 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.01819914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71163 -0.05871 -0.18603 0.01155 -0.16177 2.54986 R2 2.07828 -0.01431 -0.04088 0.00071 -0.04017 2.03811 R3 2.74982 -0.04842 -0.14340 -0.00153 -0.13971 2.61011 R4 2.08213 -0.01288 -0.03733 0.00172 -0.03561 2.04652 R5 2.75224 -0.04603 -0.14005 0.00617 -0.13015 2.62209 R6 2.09866 -0.00502 -0.01767 0.00727 -0.01041 2.08825 R7 2.09533 -0.00707 -0.02205 0.00423 -0.01782 2.07750 R8 2.72937 -0.00690 -0.04173 0.06104 0.00998 2.73935 R9 2.80236 -0.02371 -0.08354 0.04661 -0.04791 2.75445 A1 1.97285 0.02359 0.09702 0.18338 0.24310 2.21595 A2 1.87735 0.01468 0.04131 0.02161 0.05589 1.93324 A3 2.08598 -0.01072 -0.00953 0.02430 -0.04309 2.04289 A4 2.00813 0.02354 0.09369 0.17336 0.23161 2.23974 A5 1.90604 0.00815 0.02506 0.00095 0.02376 1.92980 A6 1.93788 -0.00290 0.01385 0.07050 0.03617 1.97406 A7 1.90107 0.00796 0.03594 0.01295 0.04895 1.95002 A8 1.87523 -0.00075 -0.00259 0.01117 0.01252 1.88775 A9 1.91028 -0.00475 -0.02088 0.00793 -0.00875 1.90153 A10 1.98599 -0.00187 -0.01357 -0.02286 -0.03676 1.94923 A11 1.92216 0.00146 -0.00504 0.00038 -0.00541 1.91675 A12 1.86757 -0.00251 0.00463 -0.00874 -0.01201 1.85555 A13 1.89707 -0.01450 -0.04738 -0.01162 -0.04837 1.84869 A14 1.85985 -0.00692 -0.02673 0.00156 -0.01778 1.84207 D1 0.14096 -0.00332 -0.01446 -0.01549 -0.02498 0.11598 D2 2.33346 0.01749 0.08442 0.21230 0.33413 2.66759 D3 -2.19988 -0.02184 -0.10511 -0.22496 -0.36130 -2.56118 D4 -0.00738 -0.00104 -0.00623 0.00283 -0.00219 -0.00957 D5 0.11305 0.00388 0.01376 -0.01423 -0.00429 0.10876 D6 -2.16650 -0.03586 -0.15279 -0.32607 -0.45280 -2.61930 D7 -0.09711 -0.00314 -0.00567 0.00801 0.00391 -0.09319 D8 2.13540 0.03156 0.13869 0.28683 0.41860 2.55400 D9 -2.22193 0.00249 0.00766 0.01086 0.02114 -2.20079 D10 1.95528 -0.00584 -0.02738 0.00106 -0.02566 1.92961 D11 -0.17192 -0.00471 -0.01563 0.02128 0.01105 -0.16086 D12 2.19125 0.00004 0.00206 -0.00540 -0.00556 2.18569 D13 -2.00243 0.00776 0.03024 0.01572 0.04595 -1.95649 D14 0.16438 0.00472 0.01340 -0.01788 -0.00940 0.15499 Item Value Threshold Converged? Maximum Force 0.058708 0.000450 NO RMS Force 0.019511 0.000300 NO Maximum Displacement 0.326434 0.001800 NO RMS Displacement 0.130021 0.001200 NO Predicted change in Energy=-6.594022D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.726350 -0.756527 -0.180492 2 6 0 -0.377027 -0.754832 -0.177775 3 6 0 -1.064177 1.403601 -0.125527 4 1 0 -2.373048 -1.487744 -0.639087 5 1 0 0.296484 -1.417063 -0.707548 6 1 0 -1.074985 2.056133 0.766227 7 1 0 -1.050364 1.987473 -1.056930 8 8 0 -2.217937 0.528519 -0.059049 9 8 0 0.108624 0.540139 -0.066027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349326 0.000000 3 C 2.260010 2.265774 0.000000 4 H 1.078520 2.175792 3.215083 0.000000 5 H 2.192249 1.082972 3.185324 2.671346 0.000000 6 H 3.038357 3.046278 1.105053 4.027274 4.014478 7 H 2.958824 2.957454 1.099367 3.741820 3.677898 8 O 1.381213 2.247227 1.449603 2.103763 3.244711 9 O 2.249794 1.387549 1.457590 3.255672 2.068207 6 7 8 9 6 H 0.000000 7 H 1.824615 0.000000 8 O 2.078707 2.118381 0.000000 9 O 2.095666 2.102360 2.326600 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.994952 -0.669968 -0.048719 2 6 0 -0.990397 0.679302 -0.060183 3 6 0 1.162893 -0.011112 0.082659 4 1 0 -1.765015 -1.312565 0.347863 5 1 0 -1.695450 1.357270 0.404667 6 1 0 1.891495 -0.028823 -0.747984 7 1 0 1.662389 0.008192 1.061812 8 8 0 0.294838 -1.164106 -0.053115 9 8 0 0.310326 1.162431 -0.060497 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7946151 8.4201582 4.4699957 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.4214892119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\DioxolePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000424 0.001496 -0.003562 Ang= -0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888130. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.691421015962E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9955 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004007415 -0.013370122 -0.023770832 2 6 0.002116450 -0.005857573 -0.028429319 3 6 0.004660144 0.015516300 0.012805010 4 1 -0.009041281 0.001286872 0.016908855 5 1 0.006003301 -0.002695905 0.019345435 6 1 0.000649950 -0.004332679 0.000331383 7 1 -0.001430180 -0.005343880 -0.002098399 8 8 -0.013251517 0.006473719 0.001674823 9 8 0.006285718 0.008323268 0.003233044 ------------------------------------------------------------------- Cartesian Forces: Max 0.028429319 RMS 0.010910511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016591477 RMS 0.007079773 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.55D-02 DEPred=-6.59D-02 R= 8.41D-01 TightC=F SS= 1.41D+00 RLast= 9.06D-01 DXNew= 8.4853D-01 2.7187D+00 Trust test= 8.41D-01 RLast= 9.06D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00360 0.00532 0.01143 0.01970 0.07128 Eigenvalues --- 0.09565 0.11301 0.11594 0.12330 0.13882 Eigenvalues --- 0.22555 0.23509 0.29103 0.29493 0.30276 Eigenvalues --- 0.31469 0.31652 0.31663 0.31711 0.34188 Eigenvalues --- 0.48680 RFO step: Lambda=-1.97184024D-02 EMin= 3.59734161D-03 Quartic linear search produced a step of 0.35257. Iteration 1 RMS(Cart)= 0.07099966 RMS(Int)= 0.06317335 Iteration 2 RMS(Cart)= 0.04733521 RMS(Int)= 0.01869351 Iteration 3 RMS(Cart)= 0.00401752 RMS(Int)= 0.01818653 Iteration 4 RMS(Cart)= 0.00006345 RMS(Int)= 0.01818640 Iteration 5 RMS(Cart)= 0.00000207 RMS(Int)= 0.01818640 Iteration 6 RMS(Cart)= 0.00000007 RMS(Int)= 0.01818640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54986 0.01181 -0.05704 0.08565 0.04095 2.59080 R2 2.03811 -0.00264 -0.01416 0.00304 -0.01112 2.02699 R3 2.61011 0.01258 -0.04926 0.09200 0.04709 2.65720 R4 2.04652 -0.00408 -0.01256 -0.00399 -0.01655 2.02997 R5 2.62209 0.01170 -0.04589 0.08253 0.04074 2.66282 R6 2.08825 -0.00230 -0.00367 -0.00644 -0.01011 2.07814 R7 2.07750 -0.00108 -0.00628 0.00103 -0.00526 2.07225 R8 2.73935 0.00712 0.00352 0.01712 0.01101 2.75036 R9 2.75445 0.00315 -0.01689 0.02887 0.00184 2.75628 A1 2.21595 0.01343 0.08571 0.06931 0.10810 2.32405 A2 1.93324 -0.00174 0.01971 -0.02298 -0.01073 1.92251 A3 2.04289 -0.00548 -0.01519 0.05653 -0.00796 2.03493 A4 2.23974 0.01159 0.08166 0.07039 0.10617 2.34591 A5 1.92980 -0.00260 0.00838 -0.00960 -0.00855 1.92125 A6 1.97406 -0.00090 0.01275 0.06728 0.03023 2.00428 A7 1.95002 0.00464 0.01726 0.02396 0.04126 1.99128 A8 1.88775 -0.00078 0.00442 -0.00213 0.00657 1.89432 A9 1.90153 -0.00182 -0.00308 -0.00319 -0.00166 1.89987 A10 1.94923 -0.00282 -0.01296 -0.02288 -0.03742 1.91181 A11 1.91675 -0.00036 -0.00191 -0.01434 -0.01832 1.89843 A12 1.85555 0.00094 -0.00424 0.01873 0.00838 1.86393 A13 1.84869 0.00065 -0.01706 0.01283 0.00660 1.85529 A14 1.84207 0.00262 -0.00627 0.00659 0.01077 1.85284 D1 0.11598 -0.00158 -0.00881 -0.01593 -0.02278 0.09319 D2 2.66759 0.01274 0.11780 0.24707 0.38899 3.05657 D3 -2.56118 -0.01432 -0.12738 -0.27314 -0.42079 -2.98197 D4 -0.00957 0.00000 -0.00077 -0.01014 -0.00902 -0.01860 D5 0.10876 0.00023 -0.00151 -0.01112 -0.01798 0.09078 D6 -2.61930 -0.01659 -0.15965 -0.24664 -0.37733 -2.99664 D7 -0.09319 -0.00040 0.00138 0.02754 0.03174 -0.06145 D8 2.55400 0.01628 0.14759 0.25380 0.38615 2.94015 D9 -2.20079 0.00135 0.00745 0.01936 0.02968 -2.17111 D10 1.92961 -0.00211 -0.00905 0.00562 -0.00197 1.92765 D11 -0.16086 -0.00066 0.00390 0.02426 0.03544 -0.12542 D12 2.18569 -0.00054 -0.00196 -0.02472 -0.02905 2.15663 D13 -1.95649 0.00381 0.01620 -0.00624 0.00925 -1.94724 D14 0.15499 0.00078 -0.00331 -0.03054 -0.04038 0.11461 Item Value Threshold Converged? Maximum Force 0.016591 0.000450 NO RMS Force 0.007080 0.000300 NO Maximum Displacement 0.294831 0.001800 NO RMS Displacement 0.112495 0.001200 NO Predicted change in Energy=-2.241028D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.734367 -0.752724 -0.323068 2 6 0 -0.363397 -0.746399 -0.317854 3 6 0 -1.064361 1.426858 -0.111379 4 1 0 -2.463883 -1.519663 -0.496730 5 1 0 0.392587 -1.472910 -0.551530 6 1 0 -1.066749 1.997777 0.828510 7 1 0 -1.066689 2.050046 -1.013670 8 8 0 -2.225569 0.549509 -0.122775 9 8 0 0.113650 0.567205 -0.137712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370995 0.000000 3 C 2.290043 2.292820 0.000000 4 H 1.072636 2.245434 3.284683 0.000000 5 H 2.257166 1.074214 3.274918 2.857378 0.000000 6 H 3.055667 3.056036 1.099703 4.010066 4.009968 7 H 2.962810 2.966291 1.096585 3.868100 3.841131 8 O 1.406132 2.277085 1.455429 2.116154 3.335979 9 O 2.278538 1.409106 1.458562 3.335804 2.100267 6 7 8 9 6 H 0.000000 7 H 1.842922 0.000000 8 O 2.084535 2.094829 0.000000 9 O 2.091282 2.087898 2.339333 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.006084 -0.687029 0.002145 2 6 0 -1.008982 0.683883 -0.012639 3 6 0 1.178371 -0.001048 0.045505 4 1 0 -1.782982 -1.421479 0.089090 5 1 0 -1.763479 1.435575 0.127466 6 1 0 1.856826 -0.005128 -0.819960 7 1 0 1.690048 0.007608 1.015356 8 8 0 0.314194 -1.169129 -0.038505 9 8 0 0.313275 1.170203 -0.039248 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6125034 8.2891009 4.3558686 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 116.8278410614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\DioxolePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000550 -0.001032 -0.003888 Ang= -0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888130. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.853943292557E-01 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 0.9944 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030189211 0.001862282 -0.002524195 2 6 -0.026928479 0.005496038 -0.007993516 3 6 0.001810906 0.002527582 0.004823300 4 1 -0.001017568 0.005731790 0.004387434 5 1 -0.000964500 0.003959979 0.006409984 6 1 0.000210665 -0.002647860 0.000583158 7 1 -0.000551379 -0.001395022 -0.002052439 8 8 -0.000318445 -0.007951882 -0.002453611 9 8 -0.002430410 -0.007582907 -0.001180115 ------------------------------------------------------------------- Cartesian Forces: Max 0.030189211 RMS 0.008675757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026698712 RMS 0.005432977 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.63D-02 DEPred=-2.24D-02 R= 7.25D-01 TightC=F SS= 1.41D+00 RLast= 8.13D-01 DXNew= 1.4270D+00 2.4382D+00 Trust test= 7.25D-01 RLast= 8.13D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00331 0.00452 0.00576 0.02863 0.06947 Eigenvalues --- 0.08589 0.11251 0.11336 0.11987 0.15837 Eigenvalues --- 0.22419 0.23601 0.29239 0.29773 0.30344 Eigenvalues --- 0.31204 0.31661 0.31672 0.31750 0.34732 Eigenvalues --- 0.55398 RFO step: Lambda=-5.48419581D-03 EMin= 3.30669444D-03 Quartic linear search produced a step of 0.19401. Iteration 1 RMS(Cart)= 0.05367418 RMS(Int)= 0.00568651 Iteration 2 RMS(Cart)= 0.00363232 RMS(Int)= 0.00406270 Iteration 3 RMS(Cart)= 0.00001145 RMS(Int)= 0.00406266 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00406266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59080 -0.02670 0.00794 -0.08741 -0.07698 2.51382 R2 2.02699 -0.00412 -0.00216 -0.01681 -0.01897 2.00802 R3 2.65720 -0.00707 0.00914 -0.01589 -0.00650 2.65070 R4 2.02997 -0.00475 -0.00321 -0.01997 -0.02318 2.00679 R5 2.66282 -0.00755 0.00790 -0.01838 -0.00900 2.65383 R6 2.07814 -0.00088 -0.00196 -0.00381 -0.00578 2.07236 R7 2.07225 0.00090 -0.00102 0.00293 0.00191 2.07415 R8 2.75036 -0.00202 0.00214 0.00506 0.00480 2.75516 R9 2.75628 -0.00348 0.00036 -0.00591 -0.00711 2.74918 A1 2.32405 0.00314 0.02097 0.05410 0.06815 2.39221 A2 1.92251 0.00420 -0.00208 0.01571 0.01319 1.93570 A3 2.03493 -0.00717 -0.00154 -0.07120 -0.07974 1.95520 A4 2.34591 0.00142 0.02060 0.03908 0.04717 2.39308 A5 1.92125 0.00398 -0.00166 0.01169 0.00574 1.92699 A6 2.00428 -0.00477 0.00586 -0.03489 -0.04134 1.96295 A7 1.99128 0.00237 0.00801 0.03337 0.04136 2.03264 A8 1.89432 0.00061 0.00128 0.00233 0.00512 1.89944 A9 1.89987 0.00044 -0.00032 0.00234 0.00308 1.90295 A10 1.91181 -0.00024 -0.00726 -0.01779 -0.02593 1.88588 A11 1.89843 0.00057 -0.00355 -0.00438 -0.00858 1.88985 A12 1.86393 -0.00420 0.00162 -0.01916 -0.01995 1.84398 A13 1.85529 -0.00230 0.00128 -0.00049 0.00054 1.85583 A14 1.85284 -0.00162 0.00209 0.00315 0.00784 1.86068 D1 0.09319 -0.00100 -0.00442 -0.09372 -0.09887 -0.00567 D2 3.05657 0.00330 0.07547 0.02146 0.10125 -3.12536 D3 -2.98197 -0.00393 -0.08164 -0.06324 -0.15006 -3.13204 D4 -0.01860 0.00037 -0.00175 0.05194 0.05006 0.03146 D5 0.09078 -0.00039 -0.00349 -0.08316 -0.08841 0.00237 D6 -2.99664 -0.00313 -0.07321 -0.06300 -0.13140 -3.12803 D7 -0.06145 -0.00029 0.00616 0.00130 0.00958 -0.05187 D8 2.94015 0.00358 0.07492 0.09908 0.16571 3.10585 D9 -2.17111 0.00219 0.00576 0.09038 0.09659 -2.07453 D10 1.92765 -0.00102 -0.00038 0.05887 0.05878 1.98643 D11 -0.12542 0.00078 0.00688 0.08412 0.09219 -0.03323 D12 2.15663 -0.00174 -0.00564 -0.06002 -0.06677 2.08986 D13 -1.94724 0.00186 0.00179 -0.01992 -0.01876 -1.96600 D14 0.11461 -0.00042 -0.00783 -0.05367 -0.06367 0.05094 Item Value Threshold Converged? Maximum Force 0.026699 0.000450 NO RMS Force 0.005433 0.000300 NO Maximum Displacement 0.137458 0.001800 NO RMS Displacement 0.054235 0.001200 NO Predicted change in Energy=-3.218325D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.707686 -0.756735 -0.348130 2 6 0 -0.377726 -0.744410 -0.373392 3 6 0 -1.063114 1.427544 -0.109814 4 1 0 -2.480599 -1.481520 -0.428191 5 1 0 0.405113 -1.454187 -0.478790 6 1 0 -1.068683 1.931875 0.863968 7 1 0 -1.072252 2.075056 -0.996020 8 8 0 -2.217321 0.540096 -0.186744 9 8 0 0.103488 0.561979 -0.189095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330257 0.000000 3 C 2.289835 2.292731 0.000000 4 H 1.062599 2.228993 3.251658 0.000000 5 H 2.228773 1.061946 3.255182 2.886285 0.000000 6 H 3.017637 3.028363 1.096646 3.913368 3.929439 7 H 2.973648 2.969751 1.097596 3.867183 3.860788 8 O 1.402692 2.251423 1.457969 2.052936 3.307509 9 O 2.246030 1.404345 1.454802 3.303114 2.059083 6 7 8 9 6 H 0.000000 7 H 1.865495 0.000000 8 O 2.088160 2.078993 0.000000 9 O 2.087952 2.079157 2.320914 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.998543 -0.673956 -0.004415 2 6 0 -1.014878 0.656101 0.011903 3 6 0 1.185783 0.012901 0.012697 4 1 0 -1.712709 -1.460775 -0.004818 5 1 0 -1.747068 1.425136 0.026474 6 1 0 1.802026 0.012209 -0.894429 7 1 0 1.723709 0.021466 0.969398 8 8 0 0.317835 -1.158401 -0.007150 9 8 0 0.294649 1.162361 -0.020067 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6740703 8.4711517 4.4179582 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.2785973511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\DioxolePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000039 -0.002474 -0.005159 Ang= -0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888130. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.875402969254E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9943 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018387839 0.000119202 -0.001145196 2 6 0.016648446 0.002083055 0.001842249 3 6 -0.001154489 -0.000252202 -0.001016257 4 1 -0.002727615 -0.003063301 -0.000278218 5 1 0.003053707 -0.002604622 -0.000229924 6 1 0.000324839 -0.000740971 0.000248029 7 1 -0.000034981 0.000994097 -0.000054276 8 8 -0.002605243 0.001956230 0.001249415 9 8 0.004883176 0.001508511 -0.000615822 ------------------------------------------------------------------- Cartesian Forces: Max 0.018387839 RMS 0.005092545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020201735 RMS 0.003719139 Search for a local minimum. Step number 5 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.15D-03 DEPred=-3.22D-03 R= 6.67D-01 TightC=F SS= 1.41D+00 RLast= 3.91D-01 DXNew= 2.4000D+00 1.1734D+00 Trust test= 6.67D-01 RLast= 3.91D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00309 0.00441 0.00588 0.02596 0.07250 Eigenvalues --- 0.08435 0.11121 0.11132 0.11907 0.16007 Eigenvalues --- 0.22448 0.23839 0.29233 0.29748 0.31178 Eigenvalues --- 0.31619 0.31655 0.31662 0.32955 0.36091 Eigenvalues --- 0.69373 RFO step: Lambda=-8.62556190D-04 EMin= 3.09071213D-03 Quartic linear search produced a step of -0.23324. Iteration 1 RMS(Cart)= 0.04605698 RMS(Int)= 0.00227638 Iteration 2 RMS(Cart)= 0.00235082 RMS(Int)= 0.00106796 Iteration 3 RMS(Cart)= 0.00000263 RMS(Int)= 0.00106795 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00106795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51382 0.02020 0.01796 0.01236 0.02971 2.54353 R2 2.00802 0.00409 0.00442 0.00378 0.00821 2.01623 R3 2.65070 0.00162 0.00152 -0.00593 -0.00404 2.64667 R4 2.00679 0.00401 0.00541 0.00263 0.00804 2.01482 R5 2.65383 0.00140 0.00210 -0.00676 -0.00543 2.64839 R6 2.07236 -0.00012 0.00135 -0.00176 -0.00041 2.07195 R7 2.07415 0.00063 -0.00045 0.00261 0.00217 2.07632 R8 2.75516 0.00279 -0.00112 0.00213 0.00186 2.75702 R9 2.74918 0.00345 0.00166 0.00274 0.00450 2.75368 A1 2.39221 0.00095 -0.01590 0.01320 -0.00231 2.38989 A2 1.93570 -0.00261 -0.00308 0.00006 -0.00566 1.93005 A3 1.95520 0.00167 0.01860 -0.01230 0.00662 1.96182 A4 2.39308 0.00055 -0.01100 0.00641 -0.00263 2.39045 A5 1.92699 -0.00082 -0.00134 0.00599 0.00207 1.92906 A6 1.96295 0.00027 0.00964 -0.01195 -0.00031 1.96264 A7 2.03264 0.00006 -0.00965 0.00854 -0.00113 2.03151 A8 1.89944 -0.00120 -0.00119 -0.00497 -0.00594 1.89350 A9 1.90295 -0.00193 -0.00072 -0.00928 -0.00987 1.89308 A10 1.88588 -0.00065 0.00605 -0.00278 0.00356 1.88943 A11 1.88985 -0.00040 0.00200 0.00068 0.00309 1.89294 A12 1.84398 0.00466 0.00465 0.00811 0.01180 1.85578 A13 1.85583 -0.00006 -0.00013 -0.00274 -0.00377 1.85206 A14 1.86068 -0.00115 -0.00183 -0.00322 -0.00868 1.85200 D1 -0.00567 0.00037 0.02306 -0.00452 0.01859 0.01291 D2 -3.12536 -0.00013 -0.02362 -0.03370 -0.05807 3.09975 D3 -3.13204 -0.00037 0.03500 -0.09637 -0.06090 3.09025 D4 0.03146 -0.00088 -0.01167 -0.12555 -0.13756 -0.10610 D5 0.00237 0.00078 0.02062 0.04583 0.06643 0.06880 D6 -3.12803 0.00023 0.03065 -0.02187 0.00779 -3.12024 D7 -0.05187 0.00068 -0.00223 0.15180 0.14863 0.09676 D8 3.10585 0.00030 -0.03865 0.13013 0.09208 -3.08526 D9 -2.07453 -0.00004 -0.02253 0.05600 0.03352 -2.04101 D10 1.98643 0.00113 -0.01371 0.05053 0.03651 2.02294 D11 -0.03323 -0.00042 -0.02150 0.04703 0.02527 -0.00796 D12 2.08986 0.00012 0.01557 -0.12358 -0.10819 1.98168 D13 -1.96600 -0.00140 0.00438 -0.11870 -0.11419 -2.08020 D14 0.05094 0.00000 0.01485 -0.11753 -0.10260 -0.05166 Item Value Threshold Converged? Maximum Force 0.020202 0.000450 NO RMS Force 0.003719 0.000300 NO Maximum Displacement 0.159013 0.001800 NO RMS Displacement 0.046126 0.001200 NO Predicted change in Energy=-6.872563D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.717115 -0.751340 -0.371030 2 6 0 -0.371425 -0.741692 -0.344835 3 6 0 -1.063191 1.424368 -0.119814 4 1 0 -2.489914 -1.482602 -0.451041 5 1 0 0.414333 -1.459946 -0.403778 6 1 0 -1.029388 1.886094 0.874078 7 1 0 -1.108765 2.111188 -0.976223 8 8 0 -2.222597 0.540819 -0.180323 9 8 0 0.109283 0.572808 -0.273241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345979 0.000000 3 C 2.285701 2.284948 0.000000 4 H 1.066942 2.246825 3.255107 0.000000 5 H 2.246389 1.066198 3.253149 2.904720 0.000000 6 H 2.996551 2.970509 1.096428 3.903484 3.861765 7 H 2.988380 3.013511 1.098743 3.885706 3.924349 8 O 1.400555 2.258038 1.458952 2.058878 3.317588 9 O 2.258021 1.401470 1.457185 3.318456 2.059656 6 7 8 9 6 H 0.000000 7 H 1.865632 0.000000 8 O 2.084532 2.083300 0.000000 9 O 2.082698 2.084332 2.333950 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.006959 -0.667272 0.026113 2 6 0 -0.999937 0.677577 -0.028583 3 6 0 1.180504 -0.005228 -0.007528 4 1 0 -1.739504 -1.442757 0.045218 5 1 0 -1.723509 1.459887 -0.063414 6 1 0 1.744904 0.010096 -0.947407 7 1 0 1.772792 -0.028050 0.917626 8 8 0 0.300138 -1.168599 -0.015420 9 8 0 0.312821 1.164895 0.028916 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7181981 8.3612613 4.4014059 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1566946245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\DioxolePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.001365 -0.002749 0.007634 Ang= -0.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888130. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.875313316831E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9943 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000217566 -0.001886763 0.005554526 2 6 -0.000367463 -0.000383890 -0.005414261 3 6 -0.000573596 0.002214960 -0.001193378 4 1 -0.000230482 -0.001089390 -0.000125531 5 1 0.000498429 -0.001208440 -0.000601448 6 1 -0.000648765 0.000232282 0.000563324 7 1 0.000722486 -0.000329478 0.000341028 8 8 0.000016351 0.001804255 -0.002444011 9 8 0.000365474 0.000646464 0.003319751 ------------------------------------------------------------------- Cartesian Forces: Max 0.005554526 RMS 0.001889366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003015151 RMS 0.001121607 Search for a local minimum. Step number 6 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 DE= 8.97D-06 DEPred=-6.87D-04 R=-1.30D-02 Trust test=-1.30D-02 RLast= 3.18D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.50589. Iteration 1 RMS(Cart)= 0.02339358 RMS(Int)= 0.00057327 Iteration 2 RMS(Cart)= 0.00060579 RMS(Int)= 0.00024833 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00024833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54353 0.00003 -0.01503 0.00000 -0.01493 2.52860 R2 2.01623 0.00092 -0.00415 0.00000 -0.00415 2.01208 R3 2.64667 0.00221 0.00204 0.00000 0.00196 2.64863 R4 2.01482 0.00121 -0.00407 0.00000 -0.00407 2.01076 R5 2.64839 0.00190 0.00275 0.00000 0.00289 2.65129 R6 2.07195 0.00059 0.00021 0.00000 0.00021 2.07216 R7 2.07632 -0.00050 -0.00110 0.00000 -0.00110 2.07523 R8 2.75702 0.00047 -0.00094 0.00000 -0.00109 2.75593 R9 2.75368 0.00099 -0.00228 0.00000 -0.00228 2.75140 A1 2.38989 -0.00043 0.00117 0.00000 0.00112 2.39102 A2 1.93005 -0.00028 0.00286 0.00000 0.00350 1.93355 A3 1.96182 0.00081 -0.00335 0.00000 -0.00339 1.95842 A4 2.39045 -0.00038 0.00133 0.00000 0.00117 2.39162 A5 1.92906 -0.00031 -0.00104 0.00000 -0.00022 1.92884 A6 1.96264 0.00077 0.00015 0.00000 0.00000 1.96264 A7 2.03151 0.00001 0.00057 0.00000 0.00058 2.03209 A8 1.89350 -0.00081 0.00301 0.00000 0.00289 1.89639 A9 1.89308 0.00109 0.00499 0.00000 0.00494 1.89801 A10 1.88943 0.00126 -0.00180 0.00000 -0.00183 1.88760 A11 1.89294 -0.00070 -0.00156 0.00000 -0.00164 1.89130 A12 1.85578 -0.00096 -0.00597 0.00000 -0.00563 1.85015 A13 1.85206 0.00092 0.00191 0.00000 0.00223 1.85429 A14 1.85200 0.00095 0.00439 0.00000 0.00524 1.85724 D1 0.01291 -0.00115 -0.00940 0.00000 -0.00936 0.00356 D2 3.09975 0.00075 0.02938 0.00000 0.02946 3.12921 D3 3.09025 0.00111 0.03081 0.00000 0.03089 3.12114 D4 -0.10610 0.00302 0.06959 0.00000 0.06971 -0.03640 D5 0.06880 -0.00218 -0.03361 0.00000 -0.03354 0.03526 D6 -3.12024 -0.00054 -0.00394 0.00000 -0.00377 -3.12402 D7 0.09676 -0.00238 -0.07519 0.00000 -0.07507 0.02169 D8 -3.08526 -0.00100 -0.04658 0.00000 -0.04640 -3.13166 D9 -2.04101 0.00029 -0.01696 0.00000 -0.01697 -2.05798 D10 2.02294 -0.00003 -0.01847 0.00000 -0.01840 2.00454 D11 -0.00796 0.00066 -0.01279 0.00000 -0.01273 -0.02069 D12 1.98168 0.00010 0.05473 0.00000 0.05483 2.03650 D13 -2.08020 0.00038 0.05777 0.00000 0.05777 -2.02243 D14 -0.05166 0.00100 0.05190 0.00000 0.05196 0.00031 Item Value Threshold Converged? Maximum Force 0.003015 0.000450 NO RMS Force 0.001122 0.000300 NO Maximum Displacement 0.080662 0.001800 NO RMS Displacement 0.023380 0.001200 NO Predicted change in Energy=-3.124232D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.712388 -0.754078 -0.359376 2 6 0 -0.374350 -0.743642 -0.359350 3 6 0 -1.063246 1.426190 -0.114711 4 1 0 -2.485376 -1.481917 -0.439513 5 1 0 0.409819 -1.458106 -0.441916 6 1 0 -1.049751 1.909600 0.869428 7 1 0 -1.090732 2.093253 -0.986623 8 8 0 -2.219856 0.540543 -0.183591 9 8 0 0.107101 0.567856 -0.230556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338078 0.000000 3 C 2.287972 2.289672 0.000000 4 H 1.064745 2.237835 3.253465 0.000000 5 H 2.237460 1.064047 3.255172 2.895294 0.000000 6 H 3.007363 3.000960 1.096539 3.908547 3.897616 7 H 2.981139 2.992432 1.098163 3.876365 3.893650 8 O 1.401595 2.255197 1.458376 2.055806 3.313082 9 O 2.252697 1.403001 1.455977 3.311521 2.059328 6 7 8 9 6 H 0.000000 7 H 1.865565 0.000000 8 O 2.086220 2.081031 0.000000 9 O 2.085317 2.081652 2.327590 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.001861 -0.672384 0.010597 2 6 0 -1.009021 0.665544 -0.008065 3 6 0 1.183397 0.005405 0.002695 4 1 0 -1.723904 -1.454848 0.019939 5 1 0 -1.738450 1.440162 -0.017860 6 1 0 1.774213 0.012969 -0.921034 7 1 0 1.748462 -0.000739 0.944303 8 8 0 0.310854 -1.163071 -0.011186 9 8 0 0.302220 1.164454 0.004097 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6944446 8.4161213 4.4077047 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.2130770839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Lowest energy guess from the checkpoint file: "H:\Exercise 2 TS comp\DioxolePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000664 -0.001355 0.003064 Ang= -0.39 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000699 0.001390 -0.004570 Ang= 0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888130. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.878588713974E-01 A.U. after 9 cycles NFock= 8 Conv=0.78D-08 -V/T= 0.9942 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008676724 -0.000841777 0.002026132 2 6 0.007752660 0.001147099 -0.001592987 3 6 -0.000937668 0.000844033 -0.001087303 4 1 -0.001472728 -0.002086791 -0.000209869 5 1 0.001787786 -0.001892871 -0.000379338 6 1 -0.000146948 -0.000245936 0.000390506 7 1 0.000348913 0.000347000 0.000154474 8 8 -0.001240270 0.001905490 -0.000563565 9 8 0.002584980 0.000823753 0.001261951 ------------------------------------------------------------------- Cartesian Forces: Max 0.008676724 RMS 0.002547778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009773081 RMS 0.001907150 Search for a local minimum. Step number 7 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 7 ITU= 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00404 0.00444 0.01455 0.02463 0.07179 Eigenvalues --- 0.08471 0.11170 0.11597 0.11915 0.16011 Eigenvalues --- 0.22217 0.23652 0.29117 0.29432 0.31049 Eigenvalues --- 0.31646 0.31658 0.31742 0.32762 0.35895 Eigenvalues --- 0.63576 RFO step: Lambda=-7.18323093D-04 EMin= 4.04398035D-03 Quartic linear search produced a step of 0.00002. Iteration 1 RMS(Cart)= 0.03015019 RMS(Int)= 0.00100813 Iteration 2 RMS(Cart)= 0.00095373 RMS(Int)= 0.00051673 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00051673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52860 0.00977 0.00000 0.03185 0.03182 2.56042 R2 2.01208 0.00251 0.00000 0.01042 0.01042 2.02250 R3 2.64863 0.00188 0.00000 -0.00265 -0.00289 2.64574 R4 2.01076 0.00262 0.00000 0.01024 0.01024 2.02100 R5 2.65129 0.00146 0.00000 -0.00544 -0.00520 2.64609 R6 2.07216 0.00024 0.00000 -0.00020 -0.00020 2.07195 R7 2.07523 0.00008 0.00000 0.00242 0.00242 2.07764 R8 2.75593 0.00151 0.00000 0.00219 0.00205 2.75798 R9 2.75140 0.00220 0.00000 0.00608 0.00626 2.75766 A1 2.39102 0.00022 0.00000 -0.00056 -0.00056 2.39046 A2 1.93355 -0.00146 0.00000 -0.00401 -0.00522 1.92833 A3 1.95842 0.00124 0.00000 0.00556 0.00554 1.96396 A4 2.39162 0.00005 0.00000 -0.00238 -0.00337 2.38825 A5 1.92884 -0.00051 0.00000 0.00527 0.00370 1.93254 A6 1.96264 0.00047 0.00000 -0.00177 -0.00278 1.95986 A7 2.03209 0.00003 0.00000 0.00184 0.00183 2.03392 A8 1.89639 -0.00095 0.00000 -0.01052 -0.01039 1.88600 A9 1.89801 -0.00044 0.00000 -0.00948 -0.00912 1.88889 A10 1.88760 0.00028 0.00000 0.00665 0.00679 1.89439 A11 1.89130 -0.00055 0.00000 0.00028 0.00016 1.89146 A12 1.85015 0.00185 0.00000 0.01260 0.01196 1.86210 A13 1.85429 0.00035 0.00000 -0.00202 -0.00340 1.85089 A14 1.85724 -0.00020 0.00000 -0.00805 -0.00831 1.84893 D1 0.00356 -0.00040 0.00000 -0.06981 -0.06964 -0.06608 D2 3.12921 0.00031 0.00000 0.03168 0.03197 -3.12201 D3 3.12114 0.00033 0.00000 -0.00995 -0.00988 3.11126 D4 -0.03640 0.00104 0.00000 0.09154 0.09173 0.05533 D5 0.03526 -0.00073 0.00000 -0.09673 -0.09617 -0.06090 D6 -3.12402 -0.00019 0.00000 -0.05269 -0.05207 3.10710 D7 0.02169 -0.00091 0.00000 -0.04685 -0.04685 -0.02515 D8 -3.13166 -0.00039 0.00000 0.02797 0.02821 -3.10345 D9 -2.05798 0.00010 0.00000 0.07363 0.07395 -1.98403 D10 2.00454 0.00051 0.00000 0.07389 0.07407 2.07862 D11 -0.02069 0.00009 0.00000 0.06401 0.06440 0.04370 D12 2.03650 0.00008 0.00000 -0.02320 -0.02318 2.01332 D13 -2.02243 -0.00056 0.00000 -0.02713 -0.02693 -2.04935 D14 0.00031 0.00044 0.00000 -0.01290 -0.01279 -0.01249 Item Value Threshold Converged? Maximum Force 0.009773 0.000450 NO RMS Force 0.001907 0.000300 NO Maximum Displacement 0.092843 0.001800 NO RMS Displacement 0.030148 0.001200 NO Predicted change in Energy=-3.776718D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.722077 -0.753370 -0.341569 2 6 0 -0.367962 -0.735246 -0.384517 3 6 0 -1.063589 1.423453 -0.122954 4 1 0 -2.496635 -1.490046 -0.394738 5 1 0 0.420489 -1.455744 -0.439156 6 1 0 -1.068740 1.871587 0.877701 7 1 0 -1.069109 2.120372 -0.973274 8 8 0 -2.226305 0.548203 -0.232721 9 8 0 0.115149 0.570488 -0.234979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354917 0.000000 3 C 2.284723 2.283045 0.000000 4 H 1.070261 2.258557 3.258215 0.000000 5 H 2.256865 1.069466 3.254574 2.917664 0.000000 6 H 2.967132 2.979910 1.096431 3.867630 3.875958 7 H 3.013936 2.998799 1.099441 3.925258 3.910600 8 O 1.400067 2.263564 1.459459 2.062471 3.326250 9 O 2.267015 1.400249 1.459288 3.330576 2.059256 6 7 8 9 6 H 0.000000 7 H 1.867619 0.000000 8 O 2.079505 2.087878 0.000000 9 O 2.081468 2.085590 2.341561 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.012797 -0.663885 -0.014840 2 6 0 -0.992472 0.690518 0.016472 3 6 0 1.178231 -0.016322 -0.010396 4 1 0 -1.754869 -1.434927 -0.031625 5 1 0 -1.710758 1.482341 -0.012504 6 1 0 1.728769 -0.033550 -0.958431 7 1 0 1.782128 -0.015853 0.908341 8 8 0 0.290466 -1.174366 0.018381 9 8 0 0.324154 1.166881 -0.000030 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7357923 8.2961454 4.3859403 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.0639587893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\DioxolePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.000895 -0.002065 0.009021 Ang= 1.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888130. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.876710000578E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 0.9942 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010180149 -0.001178033 -0.003518549 2 6 -0.009539210 -0.002866017 0.005254570 3 6 -0.000084493 0.002570353 -0.000872751 4 1 0.001586545 0.000295873 -0.000335551 5 1 -0.001242462 -0.000158683 -0.001465732 6 1 0.000386919 0.000843881 0.000539117 7 1 -0.000437510 -0.000937123 0.000691359 8 8 0.001807803 0.000798099 0.001211503 9 8 -0.002657740 0.000631650 -0.001503966 ------------------------------------------------------------------- Cartesian Forces: Max 0.010180149 RMS 0.003196248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011387581 RMS 0.002222678 Search for a local minimum. Step number 8 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 8 7 DE= 1.88D-04 DEPred=-3.78D-04 R=-4.97D-01 Trust test=-4.97D-01 RLast= 2.18D-01 DXMaxT set to 3.57D-01 ITU= -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.60825. Iteration 1 RMS(Cart)= 0.01831724 RMS(Int)= 0.00034120 Iteration 2 RMS(Cart)= 0.00035475 RMS(Int)= 0.00012300 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00012300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56042 -0.01139 -0.01936 0.00000 -0.01935 2.54107 R2 2.02250 -0.00134 -0.00634 0.00000 -0.00634 2.01616 R3 2.64574 0.00195 0.00176 0.00000 0.00181 2.64756 R4 2.02100 -0.00073 -0.00623 0.00000 -0.00623 2.01477 R5 2.64609 0.00165 0.00316 0.00000 0.00311 2.64920 R6 2.07195 0.00084 0.00012 0.00000 0.00012 2.07208 R7 2.07764 -0.00113 -0.00147 0.00000 -0.00147 2.07617 R8 2.75798 -0.00120 -0.00124 0.00000 -0.00121 2.75677 R9 2.75766 -0.00085 -0.00381 0.00000 -0.00385 2.75381 A1 2.39046 -0.00139 0.00034 0.00000 0.00034 2.39080 A2 1.92833 0.00096 0.00318 0.00000 0.00346 1.93179 A3 1.96396 0.00044 -0.00337 0.00000 -0.00336 1.96060 A4 2.38825 -0.00090 0.00205 0.00000 0.00229 2.39054 A5 1.93254 -0.00005 -0.00225 0.00000 -0.00188 1.93066 A6 1.95986 0.00108 0.00169 0.00000 0.00193 1.96179 A7 2.03392 -0.00018 -0.00111 0.00000 -0.00111 2.03281 A8 1.88600 0.00171 0.00632 0.00000 0.00629 1.89229 A9 1.88889 0.00058 0.00555 0.00000 0.00547 1.89435 A10 1.89439 0.00005 -0.00413 0.00000 -0.00416 1.89023 A11 1.89146 0.00127 -0.00010 0.00000 -0.00007 1.89139 A12 1.86210 -0.00385 -0.00727 0.00000 -0.00712 1.85498 A13 1.85089 0.00120 0.00207 0.00000 0.00240 1.85329 A14 1.84893 0.00181 0.00505 0.00000 0.00511 1.85405 D1 -0.06608 0.00116 0.04236 0.00000 0.04232 -0.02376 D2 -3.12201 -0.00108 -0.01944 0.00000 -0.01952 -3.14153 D3 3.11126 0.00064 0.00601 0.00000 0.00599 3.11726 D4 0.05533 -0.00160 -0.05579 0.00000 -0.05585 -0.00051 D5 -0.06090 0.00104 0.05849 0.00000 0.05837 -0.00254 D6 3.10710 0.00070 0.03167 0.00000 0.03153 3.13863 D7 -0.02515 0.00127 0.02849 0.00000 0.02850 0.00334 D8 -3.10345 -0.00029 -0.01716 0.00000 -0.01722 -3.12067 D9 -1.98403 0.00004 -0.04498 0.00000 -0.04506 -2.02909 D10 2.07862 -0.00092 -0.04505 0.00000 -0.04510 2.03352 D11 0.04370 -0.00041 -0.03917 0.00000 -0.03926 0.00444 D12 2.01332 -0.00027 0.01410 0.00000 0.01410 2.02741 D13 -2.04935 0.00073 0.01638 0.00000 0.01633 -2.03302 D14 -0.01249 -0.00058 0.00778 0.00000 0.00776 -0.00473 Item Value Threshold Converged? Maximum Force 0.011388 0.000450 NO RMS Force 0.002223 0.000300 NO Maximum Displacement 0.056548 0.001800 NO RMS Displacement 0.018344 0.001200 NO Predicted change in Energy=-1.314752D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.716308 -0.754039 -0.352452 2 6 0 -0.371804 -0.740308 -0.369147 3 6 0 -1.063349 1.425205 -0.117923 4 1 0 -2.489869 -1.485509 -0.422041 5 1 0 0.414067 -1.457234 -0.440864 6 1 0 -1.057018 1.894873 0.872873 7 1 0 -1.082142 2.104043 -0.981570 8 8 0 -2.222615 0.543703 -0.202798 9 8 0 0.110259 0.568963 -0.232287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344678 0.000000 3 C 2.287020 2.287093 0.000000 4 H 1.066906 2.245956 3.255719 0.000000 5 H 2.245172 1.066170 3.255073 2.904134 0.000000 6 H 2.992126 2.992710 1.096496 3.893180 3.889295 7 H 2.994426 2.994992 1.098663 3.896108 3.900474 8 O 1.401027 2.258729 1.458817 2.058445 3.318511 9 O 2.258566 1.401894 1.457252 3.319266 2.059436 6 7 8 9 6 H 0.000000 7 H 1.866371 0.000000 8 O 2.083590 2.083705 0.000000 9 O 2.083735 2.083198 2.333197 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.006080 -0.669613 0.000645 2 6 0 -1.002908 0.675060 0.001495 3 6 0 1.181495 -0.002556 -0.002420 4 1 0 -1.735782 -1.447960 -0.000291 5 1 0 -1.728415 1.456124 -0.015739 6 1 0 1.756772 -0.004499 -0.935885 7 1 0 1.761798 -0.005650 0.930478 8 8 0 0.303474 -1.167553 0.000370 9 8 0 0.310349 1.165633 0.002520 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7100488 8.3684159 4.3983367 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1520996370 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Lowest energy guess from the checkpoint file: "H:\Exercise 2 TS comp\DioxolePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000349 -0.000798 0.003323 Ang= 0.39 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000546 0.001266 -0.005698 Ang= -0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888130. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.879987048972E-01 A.U. after 9 cycles NFock= 8 Conv=0.32D-08 -V/T= 0.9942 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000938261 -0.000871873 -0.000043758 2 6 0.000642145 -0.000419563 0.000970885 3 6 -0.000583583 0.001472932 -0.001008795 4 1 -0.000260542 -0.001141781 -0.000227571 5 1 0.000576969 -0.001192470 -0.000795590 6 1 0.000053531 0.000186000 0.000439063 7 1 0.000041512 -0.000156026 0.000376313 8 8 -0.000001908 0.001388720 0.000115478 9 8 0.000470137 0.000734061 0.000173975 ------------------------------------------------------------------- Cartesian Forces: Max 0.001472932 RMS 0.000710824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001843871 RMS 0.000625697 Search for a local minimum. Step number 9 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 6 5 8 7 9 ITU= 0 -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00436 0.00515 0.02440 0.02548 0.07166 Eigenvalues --- 0.08519 0.11206 0.11583 0.12360 0.16017 Eigenvalues --- 0.22365 0.24343 0.29185 0.29478 0.30905 Eigenvalues --- 0.31654 0.31660 0.31766 0.34488 0.39428 Eigenvalues --- 0.72365 RFO step: Lambda=-7.03100864D-05 EMin= 4.35842456D-03 Quartic linear search produced a step of -0.00006. Iteration 1 RMS(Cart)= 0.00616465 RMS(Int)= 0.00008497 Iteration 2 RMS(Cart)= 0.00005294 RMS(Int)= 0.00003520 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54107 0.00116 0.00000 0.00139 0.00141 2.54248 R2 2.01616 0.00099 0.00000 0.00312 0.00312 2.01928 R3 2.64756 0.00184 0.00000 0.00393 0.00393 2.65149 R4 2.01477 0.00128 0.00000 0.00413 0.00413 2.01890 R5 2.64920 0.00150 0.00000 0.00296 0.00297 2.65216 R6 2.07208 0.00048 0.00000 0.00159 0.00159 2.07367 R7 2.07617 -0.00039 0.00000 -0.00104 -0.00104 2.07513 R8 2.75677 0.00040 0.00000 -0.00002 -0.00003 2.75673 R9 2.75381 0.00094 0.00000 0.00233 0.00232 2.75613 A1 2.39080 -0.00044 0.00000 -0.00703 -0.00705 2.38375 A2 1.93179 -0.00046 0.00000 -0.00142 -0.00140 1.93039 A3 1.96060 0.00090 0.00000 0.00844 0.00842 1.96902 A4 2.39054 -0.00037 0.00000 -0.00508 -0.00518 2.38536 A5 1.93066 -0.00034 0.00000 -0.00030 -0.00034 1.93031 A6 1.96179 0.00071 0.00000 0.00582 0.00572 1.96751 A7 2.03281 -0.00005 0.00000 -0.00151 -0.00151 2.03130 A8 1.89229 0.00009 0.00000 -0.00036 -0.00035 1.89194 A9 1.89435 0.00001 0.00000 -0.00081 -0.00080 1.89355 A10 1.89023 0.00020 0.00000 0.00275 0.00274 1.89297 A11 1.89139 0.00014 0.00000 0.00128 0.00128 1.89267 A12 1.85498 -0.00043 0.00000 -0.00139 -0.00140 1.85358 A13 1.85329 0.00065 0.00000 0.00200 0.00200 1.85528 A14 1.85405 0.00058 0.00000 0.00113 0.00116 1.85521 D1 -0.02376 0.00023 0.00000 0.03522 0.03518 0.01142 D2 -3.14153 -0.00022 0.00000 0.00898 0.00896 -3.13256 D3 3.11726 0.00044 0.00000 0.02662 0.02658 -3.13935 D4 -0.00051 -0.00001 0.00000 0.00038 0.00036 -0.00015 D5 -0.00254 0.00004 0.00000 0.00157 0.00158 -0.00095 D6 3.13863 0.00020 0.00000 -0.00477 -0.00483 3.13379 D7 0.00334 -0.00003 0.00000 -0.00217 -0.00215 0.00119 D8 -3.12067 -0.00035 0.00000 -0.02140 -0.02152 3.14100 D9 -2.02909 0.00011 0.00000 -0.00098 -0.00099 -2.03007 D10 2.03352 -0.00002 0.00000 -0.00070 -0.00070 2.03281 D11 0.00444 -0.00006 0.00000 -0.00282 -0.00282 0.00163 D12 2.02741 -0.00006 0.00000 0.00150 0.00149 2.02891 D13 -2.03302 -0.00002 0.00000 -0.00007 -0.00008 -2.03310 D14 -0.00473 0.00005 0.00000 0.00303 0.00302 -0.00171 Item Value Threshold Converged? Maximum Force 0.001844 0.000450 NO RMS Force 0.000626 0.000300 NO Maximum Displacement 0.021345 0.001800 NO RMS Displacement 0.006171 0.001200 NO Predicted change in Energy=-3.531153D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.717184 -0.754479 -0.352273 2 6 0 -0.371877 -0.741246 -0.363987 3 6 0 -1.063775 1.428228 -0.118569 4 1 0 -2.486679 -1.492904 -0.418734 5 1 0 0.411663 -1.462133 -0.452159 6 1 0 -1.060800 1.900046 0.872153 7 1 0 -1.077894 2.106494 -0.982055 8 8 0 -2.222484 0.546179 -0.205057 9 8 0 0.110250 0.569514 -0.225527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345423 0.000000 3 C 2.290364 2.290321 0.000000 4 H 1.068557 2.245079 3.263092 0.000000 5 H 2.245605 1.068357 3.262267 2.898698 0.000000 6 H 2.996091 2.996512 1.097339 3.900210 3.902076 7 H 2.998413 2.998348 1.098113 3.906107 3.903161 8 O 1.403107 2.259971 1.458800 2.067200 3.321612 9 O 2.260208 1.403464 1.458480 3.321889 2.066350 6 7 8 9 6 H 0.000000 7 H 1.865745 0.000000 8 O 2.083951 2.085281 0.000000 9 O 2.084844 2.084785 2.332941 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.006465 -0.671763 0.000632 2 6 0 -1.005165 0.673660 -0.000049 3 6 0 1.183506 -0.001094 -0.000789 4 1 0 -1.741663 -1.447169 -0.005803 5 1 0 -1.737505 1.451518 0.001114 6 1 0 1.760391 -0.003135 -0.934250 7 1 0 1.763772 -0.001111 0.931490 8 8 0 0.306421 -1.166777 0.001034 9 8 0 0.309047 1.166162 0.000052 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6790291 8.3704837 4.3908634 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.0963402363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\DioxolePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000089 0.000041 -0.000792 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888130. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880284964926E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9942 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018156 0.000050058 0.000408350 2 6 0.000155514 0.000366500 -0.000064749 3 6 -0.000112284 0.000078193 -0.000302174 4 1 -0.000039479 0.000233404 -0.000223375 5 1 0.000019193 0.000053956 0.000030948 6 1 0.000076641 -0.000051276 0.000109898 7 1 -0.000020057 -0.000295582 0.000148171 8 8 -0.000050698 -0.000161674 -0.000062540 9 8 -0.000010673 -0.000273580 -0.000044528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408350 RMS 0.000171308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000388203 RMS 0.000128231 Search for a local minimum. Step number 10 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 6 5 8 7 9 10 DE= -2.98D-05 DEPred=-3.53D-05 R= 8.44D-01 TightC=F SS= 1.41D+00 RLast= 5.29D-02 DXNew= 6.0000D-01 1.5881D-01 Trust test= 8.44D-01 RLast= 5.29D-02 DXMaxT set to 3.57D-01 ITU= 1 0 -1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00483 0.00545 0.02268 0.02543 0.07291 Eigenvalues --- 0.08862 0.11160 0.11893 0.12312 0.16015 Eigenvalues --- 0.22397 0.24528 0.28947 0.29283 0.30705 Eigenvalues --- 0.31642 0.31661 0.31779 0.34662 0.41176 Eigenvalues --- 0.70283 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.51237773D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86813 0.13187 Iteration 1 RMS(Cart)= 0.00287835 RMS(Int)= 0.00001591 Iteration 2 RMS(Cart)= 0.00001315 RMS(Int)= 0.00000747 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54248 0.00012 -0.00019 0.00072 0.00054 2.54302 R2 2.01928 -0.00012 -0.00041 0.00017 -0.00024 2.01904 R3 2.65149 -0.00028 -0.00052 0.00009 -0.00043 2.65106 R4 2.01890 -0.00002 -0.00055 0.00065 0.00011 2.01901 R5 2.65216 -0.00039 -0.00039 -0.00037 -0.00076 2.65140 R6 2.07367 0.00008 -0.00021 0.00051 0.00030 2.07397 R7 2.07513 -0.00030 0.00014 -0.00116 -0.00102 2.07411 R8 2.75673 -0.00010 0.00000 -0.00011 -0.00011 2.75663 R9 2.75613 -0.00003 -0.00031 0.00031 0.00000 2.75613 A1 2.38375 0.00014 0.00093 -0.00008 0.00082 2.38457 A2 1.93039 0.00008 0.00018 0.00004 0.00021 1.93060 A3 1.96902 -0.00022 -0.00111 0.00012 -0.00101 1.96800 A4 2.38536 0.00004 0.00068 -0.00038 0.00031 2.38566 A5 1.93031 0.00003 0.00005 -0.00017 -0.00012 1.93020 A6 1.96751 -0.00007 -0.00075 0.00056 -0.00019 1.96732 A7 2.03130 0.00012 0.00020 0.00079 0.00099 2.03229 A8 1.89194 0.00001 0.00005 0.00043 0.00048 1.89242 A9 1.89355 -0.00011 0.00011 -0.00079 -0.00068 1.89287 A10 1.89297 -0.00010 -0.00036 -0.00043 -0.00079 1.89219 A11 1.89267 -0.00006 -0.00017 -0.00014 -0.00031 1.89236 A12 1.85358 0.00016 0.00018 0.00008 0.00026 1.85385 A13 1.85528 -0.00016 -0.00026 -0.00007 -0.00033 1.85495 A14 1.85521 -0.00011 -0.00015 0.00013 -0.00003 1.85518 D1 0.01142 -0.00010 -0.00464 -0.01310 -0.01774 -0.00631 D2 -3.13256 -0.00016 -0.00118 -0.01239 -0.01358 3.13705 D3 -3.13935 0.00005 -0.00350 -0.00024 -0.00374 3.14010 D4 -0.00015 0.00000 -0.00005 0.00047 0.00042 0.00027 D5 -0.00095 -0.00001 -0.00021 0.00126 0.00105 0.00010 D6 3.13379 0.00011 0.00064 0.01085 0.01149 -3.13790 D7 0.00119 0.00001 0.00028 -0.00200 -0.00172 -0.00053 D8 3.14100 -0.00003 0.00284 -0.00147 0.00138 -3.14080 D9 -2.03007 0.00006 0.00013 -0.00175 -0.00162 -2.03169 D10 2.03281 -0.00003 0.00009 -0.00274 -0.00265 2.03016 D11 0.00163 0.00001 0.00037 -0.00241 -0.00204 -0.00041 D12 2.02891 0.00003 -0.00020 0.00283 0.00264 2.03154 D13 -2.03310 0.00006 0.00001 0.00320 0.00321 -2.02989 D14 -0.00171 -0.00001 -0.00040 0.00267 0.00228 0.00057 Item Value Threshold Converged? Maximum Force 0.000388 0.000450 YES RMS Force 0.000128 0.000300 YES Maximum Displacement 0.011306 0.001800 NO RMS Displacement 0.002880 0.001200 NO Predicted change in Energy=-3.411535D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.717153 -0.754528 -0.349550 2 6 0 -0.371591 -0.740981 -0.363911 3 6 0 -1.063945 1.427977 -0.118397 4 1 0 -2.487243 -1.491312 -0.424717 5 1 0 0.412235 -1.461776 -0.450966 6 1 0 -1.058635 1.901660 0.871603 7 1 0 -1.080003 2.103489 -0.983321 8 8 0 -2.222661 0.545677 -0.201223 9 8 0 0.110217 0.569494 -0.225726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345707 0.000000 3 C 2.289856 2.289980 0.000000 4 H 1.068428 2.245591 3.262186 0.000000 5 H 2.246059 1.068414 3.261960 2.899748 0.000000 6 H 2.996697 2.997011 1.097498 3.903028 3.901967 7 H 2.995979 2.996085 1.097574 3.900636 3.901448 8 O 1.402881 2.260181 1.458744 2.066224 3.321885 9 O 2.260012 1.403062 1.458482 3.321645 2.065916 6 7 8 9 6 H 0.000000 7 H 1.865994 0.000000 8 O 2.084370 2.084256 0.000000 9 O 2.084469 2.084158 2.333128 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.005343 -0.673061 -0.000361 2 6 0 -1.005803 0.672646 0.000075 3 6 0 1.183261 0.000330 0.000218 4 1 0 -1.738825 -1.449935 0.002850 5 1 0 -1.738962 1.449811 -0.000843 6 1 0 1.762012 0.000342 -0.932279 7 1 0 1.760541 0.000199 0.933715 8 8 0 0.307872 -1.166559 -0.000390 9 8 0 0.307445 1.166570 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6835446 8.3683943 4.3914760 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1013203669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\DioxolePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000061 0.000126 -0.000636 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888130. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880307270564E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9942 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000244676 -0.000034480 -0.000228143 2 6 -0.000209972 0.000119257 0.000102596 3 6 -0.000086879 0.000084695 -0.000035109 4 1 -0.000012890 0.000063341 0.000130588 5 1 -0.000038383 0.000038832 -0.000020710 6 1 0.000015693 -0.000065034 0.000025460 7 1 0.000004811 -0.000033010 -0.000010639 8 8 0.000002562 -0.000060342 0.000013680 9 8 0.000080381 -0.000113261 0.000022276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244676 RMS 0.000096706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000211659 RMS 0.000054232 Search for a local minimum. Step number 11 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 6 5 8 7 9 10 11 DE= -2.23D-06 DEPred=-3.41D-06 R= 6.54D-01 TightC=F SS= 1.41D+00 RLast= 2.63D-02 DXNew= 6.0000D-01 7.9023D-02 Trust test= 6.54D-01 RLast= 2.63D-02 DXMaxT set to 3.57D-01 ITU= 1 1 0 -1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00496 0.00729 0.02514 0.02562 0.07333 Eigenvalues --- 0.08326 0.11103 0.11853 0.12335 0.15874 Eigenvalues --- 0.22434 0.24327 0.28098 0.29314 0.30947 Eigenvalues --- 0.31354 0.31662 0.31707 0.34640 0.40262 Eigenvalues --- 0.72213 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-2.60639720D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.69436 0.26414 0.04150 Iteration 1 RMS(Cart)= 0.00098477 RMS(Int)= 0.00000248 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54302 -0.00021 -0.00022 0.00000 -0.00022 2.54280 R2 2.01904 -0.00004 -0.00006 -0.00006 -0.00012 2.01892 R3 2.65106 -0.00006 -0.00003 -0.00014 -0.00017 2.65089 R4 2.01901 -0.00005 -0.00020 0.00007 -0.00013 2.01888 R5 2.65140 -0.00009 0.00011 -0.00039 -0.00028 2.65113 R6 2.07397 -0.00001 -0.00016 0.00014 -0.00002 2.07395 R7 2.07411 -0.00001 0.00035 -0.00045 -0.00010 2.07402 R8 2.75663 -0.00003 0.00003 -0.00003 0.00001 2.75663 R9 2.75613 0.00004 -0.00010 0.00023 0.00013 2.75626 A1 2.38457 0.00006 0.00004 0.00066 0.00070 2.38527 A2 1.93060 0.00002 -0.00001 0.00004 0.00003 1.93064 A3 1.96800 -0.00008 -0.00004 -0.00070 -0.00073 1.96727 A4 2.38566 -0.00004 0.00012 0.00002 0.00015 2.38581 A5 1.93020 0.00008 0.00005 0.00015 0.00020 1.93040 A6 1.96732 -0.00004 -0.00018 -0.00017 -0.00035 1.96697 A7 2.03229 0.00005 -0.00024 0.00083 0.00059 2.03288 A8 1.89242 -0.00001 -0.00013 -0.00003 -0.00016 1.89226 A9 1.89287 -0.00004 0.00024 -0.00065 -0.00041 1.89246 A10 1.89219 0.00001 0.00013 -0.00020 -0.00007 1.89212 A11 1.89236 0.00000 0.00004 -0.00009 -0.00005 1.89232 A12 1.85385 -0.00001 -0.00002 0.00008 0.00006 1.85391 A13 1.85495 -0.00003 0.00002 -0.00012 -0.00011 1.85485 A14 1.85518 -0.00007 -0.00004 -0.00015 -0.00019 1.85499 D1 -0.00631 0.00006 0.00396 0.00338 0.00734 0.00103 D2 3.13705 0.00007 0.00378 0.00097 0.00474 -3.14139 D3 3.14010 -0.00002 0.00004 0.00238 0.00242 -3.14067 D4 0.00027 -0.00001 -0.00014 -0.00003 -0.00018 0.00010 D5 0.00010 0.00002 -0.00039 0.00026 -0.00013 -0.00003 D6 -3.13790 -0.00005 -0.00331 -0.00049 -0.00380 3.14148 D7 -0.00053 0.00000 0.00061 -0.00020 0.00041 -0.00012 D8 -3.14080 0.00001 0.00047 -0.00200 -0.00152 3.14086 D9 -2.03169 0.00004 0.00054 0.00036 0.00089 -2.03080 D10 2.03016 -0.00002 0.00084 -0.00053 0.00031 2.03048 D11 -0.00041 -0.00002 0.00074 -0.00037 0.00037 -0.00004 D12 2.03154 -0.00003 -0.00087 0.00004 -0.00083 2.03071 D13 -2.02989 0.00001 -0.00098 0.00058 -0.00040 -2.03029 D14 0.00057 0.00001 -0.00082 0.00035 -0.00047 0.00009 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.003872 0.001800 NO RMS Displacement 0.000985 0.001200 YES Predicted change in Energy=-6.256658D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.717040 -0.754415 -0.350462 2 6 0 -0.371582 -0.740861 -0.363632 3 6 0 -1.063992 1.427887 -0.118522 4 1 0 -2.487496 -1.491021 -0.422669 5 1 0 0.412360 -1.461296 -0.451754 6 1 0 -1.059274 1.900706 0.871881 7 1 0 -1.079371 2.103609 -0.983231 8 8 0 -2.222698 0.545683 -0.202566 9 8 0 0.110312 0.569406 -0.225253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345590 0.000000 3 C 2.289696 2.289755 0.000000 4 H 1.068366 2.245733 3.261732 0.000000 5 H 2.245949 1.068343 3.261600 2.900155 0.000000 6 H 2.996072 2.996213 1.097488 3.901217 3.901381 7 H 2.995883 2.995977 1.097523 3.901078 3.900804 8 O 1.402789 2.260037 1.458748 2.065606 3.321685 9 O 2.259954 1.402915 1.458551 3.321587 2.065499 6 7 8 9 6 H 0.000000 7 H 1.866283 0.000000 8 O 2.084245 2.084170 0.000000 9 O 2.084225 2.084144 2.333241 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.005438 -0.672761 -0.000038 2 6 0 -1.005495 0.672829 -0.000039 3 6 0 1.183184 0.000026 0.000032 4 1 0 -1.738572 -1.449885 -0.000151 5 1 0 -1.738260 1.450270 0.000599 6 1 0 1.761092 -0.000164 -0.932974 7 1 0 1.760723 -0.000057 0.933309 8 8 0 0.307526 -1.166666 0.000031 9 8 0 0.307664 1.166575 -0.000096 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6856366 8.3678354 4.3918975 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1044275334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\DioxolePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 -0.000029 0.000115 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888130. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880313102763E-01 A.U. after 9 cycles NFock= 8 Conv=0.75D-08 -V/T= 0.9942 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088119 -0.000092086 -0.000009097 2 6 -0.000074247 0.000021870 -0.000030533 3 6 -0.000065479 0.000091985 -0.000012980 4 1 -0.000001356 -0.000005598 -0.000001822 5 1 -0.000017076 -0.000028694 0.000021074 6 1 0.000006710 -0.000015797 0.000016618 7 1 0.000003932 -0.000005299 -0.000006462 8 8 0.000017059 0.000044546 0.000019189 9 8 0.000042338 -0.000010926 0.000004014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092086 RMS 0.000039903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080676 RMS 0.000024732 Search for a local minimum. Step number 12 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 6 5 8 7 9 10 11 12 DE= -5.83D-07 DEPred=-6.26D-07 R= 9.32D-01 Trust test= 9.32D-01 RLast= 1.02D-02 DXMaxT set to 3.57D-01 ITU= 0 1 1 0 -1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00499 0.00906 0.02426 0.02550 0.06955 Eigenvalues --- 0.07751 0.11036 0.11987 0.12681 0.15508 Eigenvalues --- 0.22020 0.24400 0.27547 0.29299 0.30661 Eigenvalues --- 0.31384 0.31662 0.31711 0.35053 0.44016 Eigenvalues --- 0.70694 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-4.44766838D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.82110 0.11284 0.05714 0.00891 Iteration 1 RMS(Cart)= 0.00024276 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54280 -0.00008 -0.00001 -0.00016 -0.00017 2.54263 R2 2.01892 0.00000 0.00001 0.00003 0.00004 2.01896 R3 2.65089 0.00007 0.00002 0.00016 0.00018 2.65107 R4 2.01888 0.00001 -0.00002 0.00006 0.00004 2.01892 R5 2.65113 0.00004 0.00007 0.00000 0.00007 2.65120 R6 2.07395 0.00001 -0.00003 0.00006 0.00003 2.07398 R7 2.07402 0.00000 0.00009 -0.00011 -0.00002 2.07400 R8 2.75663 0.00000 0.00001 -0.00001 0.00000 2.75663 R9 2.75626 0.00005 -0.00004 0.00026 0.00021 2.75648 A1 2.38527 0.00000 -0.00012 0.00017 0.00006 2.38533 A2 1.93064 -0.00001 -0.00001 -0.00007 -0.00008 1.93056 A3 1.96727 0.00001 0.00012 -0.00011 0.00002 1.96729 A4 2.38581 -0.00004 0.00000 -0.00023 -0.00023 2.38558 A5 1.93040 0.00002 -0.00003 0.00013 0.00010 1.93050 A6 1.96697 0.00002 0.00002 0.00010 0.00013 1.96710 A7 2.03288 0.00001 -0.00016 0.00038 0.00023 2.03310 A8 1.89226 0.00001 0.00000 -0.00008 -0.00008 1.89218 A9 1.89246 -0.00001 0.00012 -0.00032 -0.00020 1.89226 A10 1.89212 0.00001 0.00004 0.00006 0.00010 1.89222 A11 1.89232 0.00001 0.00002 0.00001 0.00003 1.89234 A12 1.85391 -0.00004 -0.00002 -0.00009 -0.00011 1.85380 A13 1.85485 0.00003 0.00002 0.00008 0.00010 1.85495 A14 1.85499 0.00001 0.00003 -0.00004 -0.00002 1.85497 D1 0.00103 -0.00001 -0.00046 -0.00058 -0.00104 -0.00001 D2 -3.14139 0.00001 -0.00003 -0.00008 -0.00011 -3.14151 D3 -3.14067 -0.00002 -0.00042 -0.00062 -0.00104 3.14147 D4 0.00010 0.00000 0.00000 -0.00012 -0.00012 -0.00002 D5 -0.00003 0.00000 -0.00006 0.00011 0.00005 0.00002 D6 3.14148 0.00000 -0.00004 0.00009 0.00005 3.14153 D7 -0.00012 0.00000 0.00006 0.00007 0.00013 0.00001 D8 3.14086 0.00001 0.00037 0.00044 0.00082 -3.14151 D9 -2.03080 0.00002 -0.00004 0.00039 0.00035 -2.03045 D10 2.03048 -0.00001 0.00013 -0.00007 0.00005 2.03053 D11 -0.00004 -0.00001 0.00009 -0.00007 0.00003 -0.00001 D12 2.03071 -0.00001 -0.00004 -0.00029 -0.00033 2.03038 D13 -2.03029 0.00001 -0.00014 -0.00002 -0.00016 -2.03045 D14 0.00009 0.00000 -0.00009 0.00000 -0.00009 0.00000 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000881 0.001800 YES RMS Displacement 0.000243 0.001200 YES Predicted change in Energy=-6.009767D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3456 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.0684 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4028 -DE/DX = 0.0001 ! ! R4 R(2,5) 1.0683 -DE/DX = 0.0 ! ! R5 R(2,9) 1.4029 -DE/DX = 0.0 ! ! R6 R(3,6) 1.0975 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0975 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4587 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4586 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 136.666 -DE/DX = 0.0 ! ! A2 A(2,1,8) 110.6175 -DE/DX = 0.0 ! ! A3 A(4,1,8) 112.7165 -DE/DX = 0.0 ! ! A4 A(1,2,5) 136.6969 -DE/DX = 0.0 ! ! A5 A(1,2,9) 110.6038 -DE/DX = 0.0 ! ! A6 A(5,2,9) 112.6994 -DE/DX = 0.0 ! ! A7 A(6,3,7) 116.4753 -DE/DX = 0.0 ! ! A8 A(6,3,8) 108.4183 -DE/DX = 0.0 ! ! A9 A(6,3,9) 108.4302 -DE/DX = 0.0 ! ! A10 A(7,3,8) 108.4103 -DE/DX = 0.0 ! ! A11 A(7,3,9) 108.4217 -DE/DX = 0.0 ! ! A12 A(8,3,9) 106.221 -DE/DX = 0.0 ! ! A13 A(1,8,3) 106.2749 -DE/DX = 0.0 ! ! A14 A(2,9,3) 106.2828 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) 0.0588 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -179.9886 -DE/DX = 0.0 ! ! D3 D(8,1,2,5) 180.0529 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0055 -DE/DX = 0.0 ! ! D5 D(2,1,8,3) -0.0018 -DE/DX = 0.0 ! ! D6 D(4,1,8,3) 179.9938 -DE/DX = 0.0 ! ! D7 D(1,2,9,3) -0.0067 -DE/DX = 0.0 ! ! D8 D(5,2,9,3) -180.042 -DE/DX = 0.0 ! ! D9 D(6,3,8,1) -116.3562 -DE/DX = 0.0 ! ! D10 D(7,3,8,1) 116.3378 -DE/DX = 0.0 ! ! D11 D(9,3,8,1) -0.0023 -DE/DX = 0.0 ! ! D12 D(6,3,9,2) 116.3513 -DE/DX = 0.0 ! ! D13 D(7,3,9,2) -116.3271 -DE/DX = 0.0 ! ! D14 D(8,3,9,2) 0.0054 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.717040 -0.754415 -0.350462 2 6 0 -0.371582 -0.740861 -0.363632 3 6 0 -1.063992 1.427887 -0.118522 4 1 0 -2.487496 -1.491021 -0.422669 5 1 0 0.412360 -1.461296 -0.451754 6 1 0 -1.059274 1.900706 0.871881 7 1 0 -1.079371 2.103609 -0.983231 8 8 0 -2.222698 0.545683 -0.202566 9 8 0 0.110312 0.569406 -0.225253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345590 0.000000 3 C 2.289696 2.289755 0.000000 4 H 1.068366 2.245733 3.261732 0.000000 5 H 2.245949 1.068343 3.261600 2.900155 0.000000 6 H 2.996072 2.996213 1.097488 3.901217 3.901381 7 H 2.995883 2.995977 1.097523 3.901078 3.900804 8 O 1.402789 2.260037 1.458748 2.065606 3.321685 9 O 2.259954 1.402915 1.458551 3.321587 2.065499 6 7 8 9 6 H 0.000000 7 H 1.866283 0.000000 8 O 2.084245 2.084170 0.000000 9 O 2.084225 2.084144 2.333241 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.005438 -0.672761 -0.000038 2 6 0 -1.005495 0.672829 -0.000039 3 6 0 1.183184 0.000026 0.000032 4 1 0 -1.738572 -1.449885 -0.000151 5 1 0 -1.738260 1.450270 0.000599 6 1 0 1.761092 -0.000164 -0.932974 7 1 0 1.760723 -0.000057 0.933309 8 8 0 0.307526 -1.166666 0.000031 9 8 0 0.307664 1.166575 -0.000096 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6856366 8.3678354 4.3918975 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18428 -1.07435 -0.98204 -0.88867 -0.81686 Alpha occ. eigenvalues -- -0.66274 -0.63579 -0.58503 -0.58049 -0.50998 Alpha occ. eigenvalues -- -0.49668 -0.47086 -0.46541 -0.32461 Alpha virt. eigenvalues -- 0.02394 0.04731 0.06923 0.09754 0.14994 Alpha virt. eigenvalues -- 0.16276 0.17400 0.18071 0.19875 0.20037 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.027996 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.028063 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.801763 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.810749 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.810735 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867075 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.867086 0.000000 0.000000 8 O 0.000000 6.393238 0.000000 9 O 0.000000 0.000000 6.393295 Mulliken charges: 1 1 C -0.027996 2 C -0.028063 3 C 0.198237 4 H 0.189251 5 H 0.189265 6 H 0.132925 7 H 0.132914 8 O -0.393238 9 O -0.393295 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161255 2 C 0.161201 3 C 0.464076 8 O -0.393238 9 O -0.393295 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3962 Y= 0.0000 Z= 0.0007 Tot= 0.3962 N-N= 1.171044275334D+02 E-N=-1.997909720852D+02 KE=-1.523833217640D+01 1|1| IMPERIAL COLLEGE-CHWS-115|FOpt|RPM6|ZDO|C3H4O2|SJ1815|14-Dec-2017 |0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-1.7170398905,-0.7544146028,-0.3504620666|C,-0.3715 822475,-0.7408612955,-0.3636322161|C,-1.0639916113,1.4278870866,-0.118 5223403|H,-2.4874962662,-1.4910209979,-0.422668507|H,0.4123602389,-1.4 612959526,-0.4517542444|H,-1.0592739198,1.9007063948,0.8718808602|H,-1 .0793705855,2.1036089228,-0.9832306866|O,-2.2226975412,0.5456833365,-0 .2025663711|O,0.1103123429,0.5694058081,-0.2252528281||Version=EM64W-G 09RevD.01|State=1-A|HF=-0.0880313|RMSD=7.526e-009|RMSF=3.990e-005|Dipo le=0.0013812,-0.1548985,-0.017283|PG=C01 [X(C3H4O2)]||@ SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. -- RABELAIS Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 14:20:33 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Exercise 2 TS comp\DioxolePM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.7170398905,-0.7544146028,-0.3504620666 C,0,-0.3715822475,-0.7408612955,-0.3636322161 C,0,-1.0639916113,1.4278870866,-0.1185223403 H,0,-2.4874962662,-1.4910209979,-0.422668507 H,0,0.4123602389,-1.4612959526,-0.4517542444 H,0,-1.0592739198,1.9007063948,0.8718808602 H,0,-1.0793705855,2.1036089228,-0.9832306866 O,0,-2.2226975412,0.5456833365,-0.2025663711 O,0,0.1103123429,0.5694058081,-0.2252528281 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3456 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0684 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4028 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0683 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.4029 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.0975 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0975 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.4586 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 136.666 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 110.6175 calculate D2E/DX2 analytically ! ! A3 A(4,1,8) 112.7165 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 136.6969 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 110.6038 calculate D2E/DX2 analytically ! ! A6 A(5,2,9) 112.6994 calculate D2E/DX2 analytically ! ! A7 A(6,3,7) 116.4753 calculate D2E/DX2 analytically ! ! A8 A(6,3,8) 108.4183 calculate D2E/DX2 analytically ! ! A9 A(6,3,9) 108.4302 calculate D2E/DX2 analytically ! ! A10 A(7,3,8) 108.4103 calculate D2E/DX2 analytically ! ! A11 A(7,3,9) 108.4217 calculate D2E/DX2 analytically ! ! A12 A(8,3,9) 106.221 calculate D2E/DX2 analytically ! ! A13 A(1,8,3) 106.2749 calculate D2E/DX2 analytically ! ! A14 A(2,9,3) 106.2828 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) 0.0588 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) -179.9886 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,5) -179.9471 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0055 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,3) -0.0018 calculate D2E/DX2 analytically ! ! D6 D(4,1,8,3) 179.9938 calculate D2E/DX2 analytically ! ! D7 D(1,2,9,3) -0.0067 calculate D2E/DX2 analytically ! ! D8 D(5,2,9,3) 179.958 calculate D2E/DX2 analytically ! ! D9 D(6,3,8,1) -116.3562 calculate D2E/DX2 analytically ! ! D10 D(7,3,8,1) 116.3378 calculate D2E/DX2 analytically ! ! D11 D(9,3,8,1) -0.0023 calculate D2E/DX2 analytically ! ! D12 D(6,3,9,2) 116.3513 calculate D2E/DX2 analytically ! ! D13 D(7,3,9,2) -116.3271 calculate D2E/DX2 analytically ! ! D14 D(8,3,9,2) 0.0054 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.717040 -0.754415 -0.350462 2 6 0 -0.371582 -0.740861 -0.363632 3 6 0 -1.063992 1.427887 -0.118522 4 1 0 -2.487496 -1.491021 -0.422669 5 1 0 0.412360 -1.461296 -0.451754 6 1 0 -1.059274 1.900706 0.871881 7 1 0 -1.079371 2.103609 -0.983231 8 8 0 -2.222698 0.545683 -0.202566 9 8 0 0.110312 0.569406 -0.225253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345590 0.000000 3 C 2.289696 2.289755 0.000000 4 H 1.068366 2.245733 3.261732 0.000000 5 H 2.245949 1.068343 3.261600 2.900155 0.000000 6 H 2.996072 2.996213 1.097488 3.901217 3.901381 7 H 2.995883 2.995977 1.097523 3.901078 3.900804 8 O 1.402789 2.260037 1.458748 2.065606 3.321685 9 O 2.259954 1.402915 1.458551 3.321587 2.065499 6 7 8 9 6 H 0.000000 7 H 1.866283 0.000000 8 O 2.084245 2.084170 0.000000 9 O 2.084225 2.084144 2.333241 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.005438 -0.672761 -0.000038 2 6 0 -1.005495 0.672829 -0.000039 3 6 0 1.183184 0.000026 0.000032 4 1 0 -1.738572 -1.449885 -0.000151 5 1 0 -1.738260 1.450270 0.000599 6 1 0 1.761092 -0.000164 -0.932974 7 1 0 1.760723 -0.000057 0.933309 8 8 0 0.307526 -1.166666 0.000031 9 8 0 0.307664 1.166575 -0.000096 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6856366 8.3678354 4.3918975 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1044275334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\DioxolePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888130. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880313102761E-01 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 0.9942 Range of M.O.s used for correlation: 1 24 NBasis= 24 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 24 NOA= 14 NOB= 14 NVA= 10 NVB= 10 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871704. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 30. LinEq1: Iter= 0 NonCon= 30 RMS=3.88D-01 Max=3.59D+00 NDo= 30 AX will form 30 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=6.38D-02 Max=3.12D-01 NDo= 30 LinEq1: Iter= 2 NonCon= 30 RMS=8.77D-03 Max=4.06D-02 NDo= 30 LinEq1: Iter= 3 NonCon= 30 RMS=1.11D-03 Max=5.99D-03 NDo= 30 LinEq1: Iter= 4 NonCon= 30 RMS=1.30D-04 Max=5.31D-04 NDo= 30 LinEq1: Iter= 5 NonCon= 30 RMS=1.44D-05 Max=6.84D-05 NDo= 30 LinEq1: Iter= 6 NonCon= 30 RMS=1.23D-06 Max=6.42D-06 NDo= 30 LinEq1: Iter= 7 NonCon= 12 RMS=1.47D-07 Max=8.16D-07 NDo= 30 LinEq1: Iter= 8 NonCon= 1 RMS=1.12D-08 Max=4.94D-08 NDo= 30 LinEq1: Iter= 9 NonCon= 0 RMS=9.27D-10 Max=4.34D-09 NDo= 30 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 30.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18428 -1.07435 -0.98204 -0.88867 -0.81686 Alpha occ. eigenvalues -- -0.66274 -0.63579 -0.58503 -0.58049 -0.50998 Alpha occ. eigenvalues -- -0.49668 -0.47086 -0.46541 -0.32461 Alpha virt. eigenvalues -- 0.02394 0.04731 0.06923 0.09754 0.14994 Alpha virt. eigenvalues -- 0.16276 0.17400 0.18071 0.19875 0.20037 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.027996 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.028063 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.801763 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.810749 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.810735 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867075 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.867086 0.000000 0.000000 8 O 0.000000 6.393238 0.000000 9 O 0.000000 0.000000 6.393295 Mulliken charges: 1 1 C -0.027996 2 C -0.028063 3 C 0.198237 4 H 0.189251 5 H 0.189265 6 H 0.132925 7 H 0.132914 8 O -0.393238 9 O -0.393295 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161255 2 C 0.161201 3 C 0.464076 8 O -0.393238 9 O -0.393295 APT charges: 1 1 C 0.081545 2 C 0.081325 3 C 0.360925 4 H 0.236813 5 H 0.236848 6 H 0.094044 7 H 0.094027 8 O -0.592759 9 O -0.592763 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.318358 2 C 0.318173 3 C 0.548995 8 O -0.592759 9 O -0.592763 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3962 Y= 0.0000 Z= 0.0007 Tot= 0.3962 N-N= 1.171044275334D+02 E-N=-1.997909720834D+02 KE=-1.523833217657D+01 Exact polarizability: 32.808 -0.002 47.210 -0.001 -0.003 11.150 Approx polarizability: 25.494 -0.001 38.705 0.000 -0.002 6.708 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.6132 -3.8359 -0.0006 0.0452 0.0921 4.6722 Low frequencies --- 215.2262 404.7540 695.3762 Diagonal vibrational polarizability: 4.3728155 5.1832556 21.6013564 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 215.2261 404.7540 695.3762 Red. masses -- 2.8364 2.8989 6.8742 Frc consts -- 0.0774 0.2798 1.9585 IR Inten -- 31.2805 0.0000 0.7696 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.00 0.00 0.24 -0.20 0.02 0.00 2 6 0.00 0.00 0.11 0.00 0.00 -0.24 -0.20 -0.02 0.00 3 6 0.00 0.00 0.20 0.00 0.00 0.00 0.28 0.00 0.00 4 1 0.00 0.00 0.21 0.00 0.00 0.65 0.20 -0.34 0.00 5 1 0.00 0.00 0.21 0.00 0.00 -0.65 0.20 0.34 0.00 6 1 0.42 0.00 0.46 0.00 0.06 0.00 0.36 0.00 0.03 7 1 -0.42 0.00 0.46 0.00 -0.06 0.00 0.36 0.00 -0.03 8 8 0.00 0.00 -0.20 0.00 0.00 -0.15 0.01 0.37 0.00 9 8 0.00 0.00 -0.20 0.00 0.00 0.15 0.01 -0.37 0.00 4 5 6 A A A Frequencies -- 793.3318 797.9497 826.0458 Red. masses -- 1.5055 8.3755 1.1867 Frc consts -- 0.5583 3.1420 0.4771 IR Inten -- 0.0003 5.4200 81.1560 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.15 0.28 0.33 0.00 0.00 0.00 0.09 2 6 0.00 0.00 0.15 -0.28 0.33 0.00 0.00 0.00 0.09 3 6 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 -0.01 4 1 0.00 0.00 0.69 0.31 0.30 0.00 0.00 0.00 -0.70 5 1 0.00 0.00 -0.69 -0.31 0.30 0.00 0.00 0.00 -0.70 6 1 0.00 0.01 0.00 0.00 0.10 0.00 0.01 0.00 -0.01 7 1 0.00 -0.01 0.00 0.00 0.10 0.00 -0.01 0.00 -0.01 8 8 0.00 0.00 0.01 0.23 -0.17 0.00 0.00 0.00 -0.02 9 8 0.00 0.00 -0.01 -0.23 -0.17 0.00 0.00 0.00 -0.02 7 8 9 A A A Frequencies -- 977.4777 987.8597 1023.2421 Red. masses -- 2.3187 1.4897 1.0388 Frc consts -- 1.3053 0.8565 0.6409 IR Inten -- 79.0124 2.8864 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 0.24 0.00 0.00 0.00 0.19 0.00 0.00 0.00 4 1 -0.42 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 0.41 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.36 0.00 -0.64 0.00 -0.27 0.00 0.71 0.00 7 1 0.00 0.36 0.00 0.64 0.00 -0.27 0.00 -0.71 0.00 8 8 0.01 -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 9 8 -0.01 -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 10 11 12 A A A Frequencies -- 1046.0571 1047.4835 1121.3579 Red. masses -- 2.1370 6.2031 2.4486 Frc consts -- 1.3778 4.0101 1.8141 IR Inten -- 27.3612 57.7738 2.1164 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.34 -0.01 0.00 0.16 0.01 0.00 2 6 -0.04 -0.02 0.00 -0.34 0.00 0.00 0.16 -0.01 0.00 3 6 0.27 0.01 0.00 -0.03 0.27 0.00 -0.12 0.00 0.00 4 1 -0.44 0.42 0.00 0.42 -0.18 0.00 -0.37 0.53 0.00 5 1 -0.48 -0.43 0.00 -0.32 -0.08 0.00 -0.37 -0.53 0.00 6 1 0.24 -0.01 0.02 -0.03 -0.35 0.00 -0.15 0.00 -0.04 7 1 0.24 -0.01 -0.02 -0.03 -0.35 0.00 -0.15 0.00 0.04 8 8 -0.08 -0.07 0.00 -0.23 -0.06 0.00 -0.04 0.15 0.00 9 8 -0.06 0.06 0.00 0.25 -0.07 0.00 -0.04 -0.15 0.00 13 14 15 A A A Frequencies -- 1181.3285 1197.7603 1284.5459 Red. masses -- 3.2880 1.2763 1.1298 Frc consts -- 2.7035 1.0788 1.0984 IR Inten -- 145.7733 2.6102 3.3559 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.00 -0.07 0.05 0.00 0.03 0.00 0.00 2 6 0.18 0.00 0.00 0.07 0.05 0.00 0.03 0.00 0.00 3 6 0.15 0.00 0.00 0.00 0.01 0.00 -0.09 0.00 0.00 4 1 0.52 -0.35 0.00 0.40 -0.39 0.00 0.04 -0.02 0.00 5 1 0.51 0.35 0.00 -0.40 -0.39 0.00 0.04 0.02 0.00 6 1 -0.10 0.00 -0.11 0.00 0.42 0.00 0.57 0.00 0.41 7 1 -0.10 0.00 0.11 0.00 0.42 0.00 0.57 0.00 -0.41 8 8 -0.21 0.00 0.00 -0.04 -0.05 0.00 -0.03 0.00 0.00 9 8 -0.21 0.00 0.00 0.04 -0.05 0.00 -0.03 0.00 0.00 16 17 18 A A A Frequencies -- 1307.0843 1698.4161 2659.3302 Red. masses -- 1.6740 7.5842 1.0965 Frc consts -- 1.6850 12.8898 4.5688 IR Inten -- 27.2569 18.5120 39.0176 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 0.00 -0.02 0.55 0.00 0.00 0.00 0.00 2 6 -0.09 -0.06 0.00 -0.02 -0.55 0.00 0.00 0.00 0.00 3 6 0.00 -0.15 0.00 -0.03 0.00 0.00 0.00 0.00 -0.09 4 1 -0.19 0.19 0.00 0.38 0.24 0.00 0.00 0.00 0.00 5 1 0.19 0.19 0.00 0.38 -0.24 0.00 0.00 0.00 0.00 6 1 0.00 0.63 0.00 -0.02 0.00 0.02 -0.40 0.00 0.58 7 1 0.00 0.63 0.00 -0.02 0.00 -0.02 0.40 0.00 0.58 8 8 -0.06 0.05 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 9 8 0.06 0.05 0.00 0.01 0.02 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 2696.9651 2770.8369 2784.6095 Red. masses -- 1.0398 1.0757 1.0954 Frc consts -- 4.4560 4.8660 5.0042 IR Inten -- 32.7732 236.7297 131.2995 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.04 0.00 -0.04 -0.05 0.00 2 6 0.00 0.00 0.00 0.03 -0.04 0.00 -0.04 0.05 0.00 3 6 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.02 -0.02 0.00 0.49 0.51 0.00 0.49 0.50 0.00 5 1 -0.02 0.02 0.00 -0.49 0.51 0.00 0.49 -0.51 0.00 6 1 -0.37 0.00 0.60 0.00 0.00 0.00 -0.01 0.00 0.02 7 1 -0.37 0.00 -0.60 0.00 0.00 0.00 -0.01 0.00 -0.02 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 207.78456 215.67599 410.92516 X 0.00027 1.00000 -0.00001 Y 1.00000 -0.00027 0.00002 Z -0.00002 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41684 0.40159 0.21078 Rotational constants (GHZ): 8.68564 8.36784 4.39190 Zero-point vibrational energy 164588.4 (Joules/Mol) 39.33758 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 309.66 582.35 1000.49 1141.43 1148.07 (Kelvin) 1188.49 1406.37 1421.31 1472.22 1505.04 1507.09 1613.38 1699.67 1723.31 1848.17 1880.60 2443.64 3826.18 3880.33 3986.61 4006.43 Zero-point correction= 0.062688 (Hartree/Particle) Thermal correction to Energy= 0.066965 Thermal correction to Enthalpy= 0.067909 Thermal correction to Gibbs Free Energy= 0.035755 Sum of electronic and zero-point Energies= -0.025343 Sum of electronic and thermal Energies= -0.021066 Sum of electronic and thermal Enthalpies= -0.020122 Sum of electronic and thermal Free Energies= -0.052276 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.021 14.831 67.674 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.425 Vibrational 40.244 8.870 4.510 Vibration 1 0.645 1.818 1.999 Vibration 2 0.770 1.460 0.945 Q Log10(Q) Ln(Q) Total Bot 0.358029D-16 -16.446082 -37.868503 Total V=0 0.244642D+13 12.388531 28.525647 Vib (Bot) 0.306788D-28 -28.513162 -65.653982 Vib (Bot) 1 0.920872D+00 -0.035801 -0.082434 Vib (Bot) 2 0.438820D+00 -0.357714 -0.823667 Vib (V=0) 0.209629D+01 0.321451 0.740167 Vib (V=0) 1 0.154786D+01 0.189731 0.436872 Vib (V=0) 2 0.116525D+01 0.066421 0.152939 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.485775D+05 4.686435 10.790916 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088119 -0.000092086 -0.000009095 2 6 -0.000074247 0.000021870 -0.000030535 3 6 -0.000065479 0.000091985 -0.000012980 4 1 -0.000001356 -0.000005598 -0.000001822 5 1 -0.000017076 -0.000028694 0.000021073 6 1 0.000006711 -0.000015797 0.000016618 7 1 0.000003931 -0.000005300 -0.000006462 8 8 0.000017059 0.000044546 0.000019188 9 8 0.000042338 -0.000010926 0.000004016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092086 RMS 0.000039903 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000080675 RMS 0.000024732 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00541 0.00919 0.02380 0.02708 0.05656 Eigenvalues --- 0.07576 0.07803 0.08288 0.08824 0.09278 Eigenvalues --- 0.18561 0.23975 0.25100 0.25624 0.27013 Eigenvalues --- 0.27874 0.30414 0.33121 0.34817 0.43322 Eigenvalues --- 0.68975 Angle between quadratic step and forces= 63.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022748 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54280 -0.00008 0.00000 -0.00013 -0.00013 2.54266 R2 2.01892 0.00000 0.00000 0.00000 0.00000 2.01892 R3 2.65089 0.00007 0.00000 0.00022 0.00022 2.65111 R4 2.01888 0.00001 0.00000 0.00004 0.00004 2.01892 R5 2.65113 0.00004 0.00000 -0.00001 -0.00001 2.65111 R6 2.07395 0.00001 0.00000 0.00003 0.00003 2.07398 R7 2.07402 0.00000 0.00000 -0.00004 -0.00004 2.07398 R8 2.75663 0.00000 0.00000 -0.00008 -0.00008 2.75655 R9 2.75626 0.00005 0.00000 0.00029 0.00029 2.75655 A1 2.38527 0.00000 0.00000 0.00014 0.00014 2.38541 A2 1.93064 -0.00001 0.00000 -0.00011 -0.00011 1.93053 A3 1.96727 0.00001 0.00000 -0.00003 -0.00003 1.96725 A4 2.38581 -0.00004 0.00000 -0.00040 -0.00040 2.38541 A5 1.93040 0.00002 0.00000 0.00013 0.00013 1.93053 A6 1.96697 0.00002 0.00000 0.00027 0.00027 1.96725 A7 2.03288 0.00001 0.00000 0.00032 0.00032 2.03320 A8 1.89226 0.00001 0.00000 -0.00003 -0.00003 1.89223 A9 1.89246 -0.00001 0.00000 -0.00024 -0.00024 1.89223 A10 1.89212 0.00001 0.00000 0.00011 0.00011 1.89223 A11 1.89232 0.00001 0.00000 -0.00009 -0.00009 1.89223 A12 1.85391 -0.00004 0.00000 -0.00011 -0.00011 1.85380 A13 1.85485 0.00003 0.00000 0.00012 0.00012 1.85496 A14 1.85499 0.00001 0.00000 -0.00002 -0.00002 1.85496 D1 0.00103 -0.00001 0.00000 -0.00103 -0.00103 0.00000 D2 -3.14139 0.00001 0.00000 -0.00020 -0.00020 3.14159 D3 -3.14067 -0.00002 0.00000 -0.00092 -0.00092 3.14159 D4 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D5 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D6 3.14148 0.00000 0.00000 0.00011 0.00011 3.14159 D7 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D8 3.14086 0.00001 0.00000 0.00073 0.00073 -3.14159 D9 -2.03080 0.00002 0.00000 0.00039 0.00039 -2.03041 D10 2.03048 -0.00001 0.00000 -0.00007 -0.00007 2.03041 D11 -0.00004 -0.00001 0.00000 0.00004 0.00004 0.00000 D12 2.03071 -0.00001 0.00000 -0.00030 -0.00030 2.03041 D13 -2.03029 0.00001 0.00000 -0.00012 -0.00012 -2.03041 D14 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000764 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-6.207125D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3456 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.0684 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4028 -DE/DX = 0.0001 ! ! R4 R(2,5) 1.0683 -DE/DX = 0.0 ! ! R5 R(2,9) 1.4029 -DE/DX = 0.0 ! ! R6 R(3,6) 1.0975 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0975 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4587 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4586 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 136.666 -DE/DX = 0.0 ! ! A2 A(2,1,8) 110.6175 -DE/DX = 0.0 ! ! A3 A(4,1,8) 112.7165 -DE/DX = 0.0 ! ! A4 A(1,2,5) 136.6969 -DE/DX = 0.0 ! ! A5 A(1,2,9) 110.6038 -DE/DX = 0.0 ! ! A6 A(5,2,9) 112.6994 -DE/DX = 0.0 ! ! A7 A(6,3,7) 116.4753 -DE/DX = 0.0 ! ! A8 A(6,3,8) 108.4183 -DE/DX = 0.0 ! ! A9 A(6,3,9) 108.4302 -DE/DX = 0.0 ! ! A10 A(7,3,8) 108.4103 -DE/DX = 0.0 ! ! A11 A(7,3,9) 108.4217 -DE/DX = 0.0 ! ! A12 A(8,3,9) 106.221 -DE/DX = 0.0 ! ! A13 A(1,8,3) 106.2749 -DE/DX = 0.0 ! ! A14 A(2,9,3) 106.2828 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) 0.0588 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 180.0114 -DE/DX = 0.0 ! ! D3 D(8,1,2,5) 180.0529 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0055 -DE/DX = 0.0 ! ! D5 D(2,1,8,3) -0.0018 -DE/DX = 0.0 ! ! D6 D(4,1,8,3) 179.9938 -DE/DX = 0.0 ! ! D7 D(1,2,9,3) -0.0067 -DE/DX = 0.0 ! ! D8 D(5,2,9,3) -180.042 -DE/DX = 0.0 ! ! D9 D(6,3,8,1) -116.3562 -DE/DX = 0.0 ! ! D10 D(7,3,8,1) 116.3378 -DE/DX = 0.0 ! ! D11 D(9,3,8,1) -0.0023 -DE/DX = 0.0 ! ! D12 D(6,3,9,2) 116.3513 -DE/DX = 0.0 ! ! D13 D(7,3,9,2) -116.3271 -DE/DX = 0.0 ! ! D14 D(8,3,9,2) 0.0054 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-115|Freq|RPM6|ZDO|C3H4O2|SJ1815|14-Dec-2017 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|C,-1.7170398905,-0.7544146028,-0.3504620666|C,-0 .3715822475,-0.7408612955,-0.3636322161|C,-1.0639916113,1.4278870866,- 0.1185223403|H,-2.4874962662,-1.4910209979,-0.422668507|H,0.4123602389 ,-1.4612959526,-0.4517542444|H,-1.0592739198,1.9007063948,0.8718808602 |H,-1.0793705855,2.1036089228,-0.9832306866|O,-2.2226975412,0.54568333 65,-0.2025663711|O,0.1103123429,0.5694058081,-0.2252528281||Version=EM 64W-G09RevD.01|State=1-A|HF=-0.0880313|RMSD=1.262e-009|RMSF=3.990e-005 |ZeroPoint=0.0626884|Thermal=0.0669649|Dipole=0.0013812,-0.1548985,-0. 017283|DipoleDeriv=0.0284783,-0.5197326,-0.0585973,-0.7793223,0.335667 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SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 14:20:40 2017.