Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2004. 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 28-Jan-2016 ****************************************** %chk=H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\maleic_anhydri de_AM1_opt_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq am1 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=700000,71=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=700000,71=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 1.12454 0.27158 0. C 1.50364 1.53979 0. O -0.81981 1.54288 -0.00022 H 1.78906 -0.58712 0.00011 H 2.53023 1.89329 0. C 0.23863 2.41806 -0.00009 O 0.2119 3.64508 -0.00006 C -0.4149 0.2302 0. O -1.10985 -0.78141 0.00017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3237 estimate D2E/DX2 ! ! R2 R(1,4) 1.0858 estimate D2E/DX2 ! ! R3 R(1,8) 1.54 estimate D2E/DX2 ! ! R4 R(2,5) 1.0857 estimate D2E/DX2 ! ! R5 R(2,6) 1.54 estimate D2E/DX2 ! ! R6 R(3,6) 1.3734 estimate D2E/DX2 ! ! R7 R(3,8) 1.3737 estimate D2E/DX2 ! ! R8 R(6,7) 1.2273 estimate D2E/DX2 ! ! R9 R(8,9) 1.2273 estimate D2E/DX2 ! ! A1 A(2,1,4) 125.6221 estimate D2E/DX2 ! ! A2 A(2,1,8) 108.1823 estimate D2E/DX2 ! ! A3 A(4,1,8) 126.1955 estimate D2E/DX2 ! ! A4 A(1,2,5) 125.6435 estimate D2E/DX2 ! ! A5 A(1,2,6) 108.1285 estimate D2E/DX2 ! ! A6 A(5,2,6) 126.228 estimate D2E/DX2 ! ! A7 A(6,3,8) 112.443 estimate D2E/DX2 ! ! A8 A(2,6,3) 105.6429 estimate D2E/DX2 ! ! A9 A(2,6,7) 126.0193 estimate D2E/DX2 ! ! A10 A(3,6,7) 128.3378 estimate D2E/DX2 ! ! A11 A(1,8,3) 105.6033 estimate D2E/DX2 ! ! A12 A(1,8,9) 126.0275 estimate D2E/DX2 ! ! A13 A(3,8,9) 128.3693 estimate D2E/DX2 ! ! D1 D(4,1,2,5) 0.0074 estimate D2E/DX2 ! ! D2 D(4,1,2,6) -179.997 estimate D2E/DX2 ! ! D3 D(8,1,2,5) -179.9997 estimate D2E/DX2 ! ! D4 D(8,1,2,6) -0.004 estimate D2E/DX2 ! ! D5 D(2,1,8,3) 0.0098 estimate D2E/DX2 ! ! D6 D(2,1,8,9) -179.9899 estimate D2E/DX2 ! ! D7 D(4,1,8,3) -179.9973 estimate D2E/DX2 ! ! D8 D(4,1,8,9) 0.003 estimate D2E/DX2 ! ! D9 D(1,2,6,3) -0.0031 estimate D2E/DX2 ! ! D10 D(1,2,6,7) 179.9968 estimate D2E/DX2 ! ! D11 D(5,2,6,3) 179.9925 estimate D2E/DX2 ! ! D12 D(5,2,6,7) -0.0076 estimate D2E/DX2 ! ! D13 D(8,3,6,2) 0.0099 estimate D2E/DX2 ! ! D14 D(8,3,6,7) -179.99 estimate D2E/DX2 ! ! D15 D(6,3,8,1) -0.0122 estimate D2E/DX2 ! ! D16 D(6,3,8,9) 179.9875 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 48 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.124543 0.271577 0.000000 2 6 0 1.503644 1.539792 0.000005 3 8 0 -0.819809 1.542875 -0.000222 4 1 0 1.789061 -0.587119 0.000105 5 1 0 2.530231 1.893290 0.000001 6 6 0 0.238633 2.418056 -0.000094 7 8 0 0.211900 3.645082 -0.000060 8 6 0 -0.414901 0.230200 0.000000 9 8 0 -1.109846 -0.781412 0.000171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323665 0.000000 3 O 2.323081 2.323455 0.000000 4 H 1.085791 2.145976 3.367949 0.000000 5 H 2.146139 1.085745 3.368317 2.588777 0.000000 6 C 2.322113 1.540000 1.373405 3.381554 2.350915 7 O 3.494775 2.469989 2.341730 4.516521 2.905758 8 C 1.540000 2.322896 1.373706 2.350629 3.382259 9 O 2.470077 3.495471 2.342313 2.905411 4.517100 6 7 8 9 6 C 0.000000 7 O 1.227317 0.000000 8 C 2.283380 3.471930 0.000000 9 O 3.472030 4.619617 1.227317 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] 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 0.661557 1.260855 0.000026 2 6 0 -0.662108 1.261124 0.000031 3 8 0 -0.000071 -0.966016 -0.000196 4 1 0 1.294141 2.143340 0.000131 5 1 0 -1.294636 2.143592 0.000027 6 6 0 -1.141576 -0.202334 -0.000068 7 8 0 -2.309621 -0.579133 -0.000034 8 6 0 1.141804 -0.202348 0.000026 9 8 0 2.309996 -0.578690 0.000198 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8415311 2.3413956 1.7444037 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 176.4734343679 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= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. 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(RAM1) = -0.103613496239 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9956 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.57337 -1.45721 -1.41016 -1.28107 -0.99041 Alpha occ. eigenvalues -- -0.85827 -0.84499 -0.69876 -0.66922 -0.66400 Alpha occ. eigenvalues -- -0.60274 -0.57185 -0.56753 -0.56280 -0.48415 Alpha occ. eigenvalues -- -0.44722 -0.44246 -0.44092 Alpha virt. eigenvalues -- -0.05102 0.02525 0.03217 0.03306 0.06258 Alpha virt. eigenvalues -- 0.07711 0.12902 0.13599 0.14320 0.18263 Alpha virt. eigenvalues -- 0.19991 0.20889 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.191805 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.191523 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.224706 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.814380 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.814277 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.653782 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 O 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 O 6.228030 0.000000 0.000000 8 C 0.000000 3.653615 0.000000 9 O 0.000000 0.000000 6.227881 Mulliken charges: 1 1 C -0.191805 2 C -0.191523 3 O -0.224706 4 H 0.185620 5 H 0.185723 6 C 0.346218 7 O -0.228030 8 C 0.346385 9 O -0.227881 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006185 2 C -0.005800 3 O -0.224706 6 C 0.346218 7 O -0.228030 8 C 0.346385 9 O -0.227881 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0014 Y= 3.4908 Z= 0.0000 Tot= 3.4908 N-N= 1.764734343679D+02 E-N=-3.002728013236D+02 KE=-2.374701418988D+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 -0.019800103 -0.021796696 0.000012475 2 6 -0.004908637 0.028948855 -0.000007931 3 8 -0.070262952 0.020749911 -0.000000738 4 1 -0.006002494 -0.008885917 -0.000003092 5 1 -0.000142056 0.010727423 0.000001582 6 6 0.073602951 0.014888381 0.000006447 7 8 -0.023290535 -0.030635043 -0.000004250 8 6 0.053455252 -0.052489695 0.000003146 9 8 -0.002651426 0.038492781 -0.000007638 ------------------------------------------------------------------- Cartesian Forces: Max 0.073602951 RMS 0.028250316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036027318 RMS 0.015762391 Search for a local minimum. Step number 1 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00747 0.00820 0.01093 0.01448 0.01843 Eigenvalues --- 0.02146 0.16000 0.16000 0.22691 0.24787 Eigenvalues --- 0.25000 0.25000 0.27808 0.28425 0.35304 Eigenvalues --- 0.35309 0.46870 0.48851 0.58914 0.92213 Eigenvalues --- 0.92213 RFO step: Lambda=-2.60520141D-02 EMin= 7.46682965D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05391336 RMS(Int)= 0.00230535 Iteration 2 RMS(Cart)= 0.00264120 RMS(Int)= 0.00033235 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00033234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50136 0.03411 0.00000 0.05397 0.05342 2.55478 R2 2.05185 0.00335 0.00000 0.00885 0.00885 2.06070 R3 2.91018 -0.01609 0.00000 -0.05149 -0.05165 2.85853 R4 2.05176 0.00336 0.00000 0.00886 0.00886 2.06062 R5 2.91018 -0.01604 0.00000 -0.05130 -0.05147 2.85871 R6 2.59536 0.02185 0.00000 0.04091 0.04135 2.63671 R7 2.59593 0.02164 0.00000 0.04056 0.04101 2.63694 R8 2.31929 -0.03012 0.00000 -0.03177 -0.03177 2.28753 R9 2.31929 -0.03023 0.00000 -0.03188 -0.03188 2.28742 A1 2.19252 0.01259 0.00000 0.06386 0.06426 2.25678 A2 1.88814 -0.00428 0.00000 -0.01539 -0.01618 1.87195 A3 2.20253 -0.00831 0.00000 -0.04847 -0.04807 2.15446 A4 2.19289 0.01249 0.00000 0.06343 0.06383 2.25673 A5 1.88720 -0.00406 0.00000 -0.01450 -0.01530 1.87190 A6 2.20309 -0.00842 0.00000 -0.04893 -0.04853 2.15456 A7 1.96250 -0.02434 0.00000 -0.08899 -0.08781 1.87469 A8 1.84382 0.01625 0.00000 0.05911 0.05931 1.90313 A9 2.19945 0.01965 0.00000 0.07106 0.07096 2.27041 A10 2.23992 -0.03590 0.00000 -0.13018 -0.13028 2.10964 A11 1.84313 0.01644 0.00000 0.05977 0.05999 1.90311 A12 2.19959 0.01959 0.00000 0.07086 0.07075 2.27034 A13 2.24047 -0.03603 0.00000 -0.13063 -0.13073 2.10973 D1 0.00013 0.00000 0.00000 -0.00006 -0.00006 0.00007 D2 -3.14154 0.00000 0.00000 -0.00002 -0.00002 -3.14156 D3 -3.14159 0.00000 0.00000 0.00003 0.00003 -3.14156 D4 -0.00007 0.00000 0.00000 0.00007 0.00006 -0.00001 D5 0.00017 0.00000 0.00000 -0.00010 -0.00010 0.00007 D6 -3.14142 0.00000 0.00000 -0.00004 -0.00004 -3.14146 D7 -3.14154 0.00000 0.00000 0.00000 -0.00001 -3.14156 D8 0.00005 0.00000 0.00000 0.00005 0.00005 0.00010 D9 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D10 3.14154 0.00000 0.00000 -0.00003 -0.00003 3.14151 D11 3.14146 0.00000 0.00000 0.00004 0.00003 3.14150 D12 -0.00013 0.00000 0.00000 0.00002 0.00001 -0.00012 D13 0.00017 0.00000 0.00000 -0.00007 -0.00007 0.00011 D14 -3.14142 0.00000 0.00000 -0.00005 -0.00005 -3.14147 D15 -0.00021 0.00000 0.00000 0.00010 0.00010 -0.00011 D16 3.14137 0.00000 0.00000 0.00005 0.00005 3.14142 Item Value Threshold Converged? Maximum Force 0.036027 0.000450 NO RMS Force 0.015762 0.000300 NO Maximum Displacement 0.152473 0.001800 NO RMS Displacement 0.054631 0.001200 NO Predicted change in Energy=-1.414788D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.145351 0.250444 0.000033 2 6 0 1.532223 1.545840 -0.000009 3 8 0 -0.836857 1.547906 -0.000176 4 1 0 1.756208 -0.652875 0.000121 5 1 0 2.538389 1.966163 -0.000023 6 6 0 0.276317 2.389139 -0.000090 7 8 0 0.145477 3.592554 -0.000069 8 6 0 -0.367228 0.233899 -0.000012 9 8 0 -1.136422 -0.700727 0.000131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351931 0.000000 3 O 2.369084 2.369081 0.000000 4 H 1.090473 2.210094 3.401091 0.000000 5 H 2.210032 1.090432 3.401063 2.733343 0.000000 6 C 2.308514 1.512763 1.395289 3.382887 2.301278 7 O 3.488473 2.472267 2.268384 4.540718 2.893299 8 C 1.512670 2.308485 1.395409 2.301163 3.382802 9 O 2.472087 3.488370 2.268499 2.893026 4.540543 6 7 8 9 6 C 0.000000 7 O 1.210507 0.000000 8 C 2.249269 3.397562 0.000000 9 O 3.397514 4.480572 1.210448 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] 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 0.676067 1.288774 0.000059 2 6 0 -0.675864 1.288899 0.000017 3 8 0 -0.000112 -0.981763 -0.000150 4 1 0 1.366885 2.132518 0.000146 5 1 0 -1.366459 2.132772 0.000003 6 6 0 -1.124638 -0.155765 -0.000064 7 8 0 -2.240330 -0.625403 -0.000043 8 6 0 1.124631 -0.155858 0.000014 9 8 0 2.240242 -0.625533 0.000156 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5322810 2.4575967 1.7857542 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0593487889 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= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\maleic_anhydride_AM1_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000002 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. 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(RAM1) = -0.119255466356 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9950 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 -0.002970114 0.012167862 0.000000835 2 6 -0.009215107 -0.008522941 -0.000002980 3 8 -0.012762854 0.003739275 0.000001920 4 1 -0.003269611 -0.000910510 -0.000001209 5 1 -0.002215175 0.002573172 0.000001480 6 6 0.030021424 -0.005762234 -0.000000020 7 8 -0.011465302 0.012250410 -0.000001675 8 6 0.028277922 -0.011502908 0.000004162 9 8 -0.016401183 -0.004032125 -0.000002513 ------------------------------------------------------------------- Cartesian Forces: Max 0.030021424 RMS 0.010448439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013535665 RMS 0.005727502 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.56D-02 DEPred=-1.41D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.93D-01 DXNew= 5.0454D-01 8.7999D-01 Trust test= 1.11D+00 RLast= 2.93D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00651 0.00725 0.01115 0.01435 0.01886 Eigenvalues --- 0.02233 0.14584 0.16000 0.19063 0.22728 Eigenvalues --- 0.25000 0.27790 0.27959 0.28346 0.35306 Eigenvalues --- 0.35424 0.45990 0.48657 0.60219 0.92213 Eigenvalues --- 1.04410 RFO step: Lambda=-3.83924942D-03 EMin= 6.51167534D-03 Quartic linear search produced a step of 0.22379. Iteration 1 RMS(Cart)= 0.02578108 RMS(Int)= 0.00097661 Iteration 2 RMS(Cart)= 0.00102572 RMS(Int)= 0.00003900 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00003900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55478 -0.00251 0.01195 -0.01155 0.00033 2.55511 R2 2.06070 -0.00108 0.00198 -0.00459 -0.00261 2.05809 R3 2.85853 -0.00686 -0.01156 -0.02437 -0.03594 2.82259 R4 2.06062 -0.00105 0.00198 -0.00450 -0.00252 2.05810 R5 2.85871 -0.00692 -0.01152 -0.02464 -0.03618 2.82253 R6 2.63671 0.00803 0.00925 0.01692 0.02623 2.66294 R7 2.63694 0.00795 0.00918 0.01678 0.02601 2.66295 R8 2.28753 0.01342 -0.00711 0.02049 0.01338 2.30091 R9 2.28742 0.01354 -0.00713 0.02065 0.01352 2.30093 A1 2.25678 0.00154 0.01438 0.01016 0.02459 2.28137 A2 1.87195 0.00356 -0.00362 0.01455 0.01084 1.88279 A3 2.15446 -0.00509 -0.01076 -0.02472 -0.03543 2.11903 A4 2.25673 0.00155 0.01429 0.01028 0.02461 2.28134 A5 1.87190 0.00356 -0.00342 0.01447 0.01095 1.88285 A6 2.15456 -0.00510 -0.01086 -0.02475 -0.03556 2.11900 A7 1.87469 -0.00004 -0.01965 0.01664 -0.00287 1.87182 A8 1.90313 -0.00353 0.01327 -0.02277 -0.00947 1.89366 A9 2.27041 0.01329 0.01588 0.05554 0.07141 2.34183 A10 2.10964 -0.00976 -0.02915 -0.03278 -0.06194 2.04770 A11 1.90311 -0.00354 0.01342 -0.02290 -0.00945 1.89366 A12 2.27034 0.01332 0.01583 0.05575 0.07157 2.34191 A13 2.10973 -0.00978 -0.02926 -0.03285 -0.06212 2.04762 D1 0.00007 0.00000 -0.00001 -0.00002 -0.00004 0.00003 D2 -3.14156 0.00000 0.00000 -0.00003 -0.00004 3.14158 D3 -3.14156 0.00000 0.00001 -0.00003 -0.00002 -3.14158 D4 -0.00001 0.00000 0.00001 -0.00004 -0.00003 -0.00003 D5 0.00007 0.00000 -0.00002 0.00003 0.00000 0.00008 D6 -3.14146 0.00000 -0.00001 -0.00018 -0.00019 3.14154 D7 -3.14156 0.00000 0.00000 0.00002 0.00002 -3.14153 D8 0.00010 0.00000 0.00001 -0.00018 -0.00017 -0.00007 D9 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00003 D10 3.14151 0.00000 -0.00001 0.00008 0.00007 3.14158 D11 3.14150 0.00000 0.00001 0.00003 0.00004 3.14153 D12 -0.00012 0.00000 0.00000 0.00007 0.00007 -0.00004 D13 0.00011 0.00000 -0.00001 -0.00002 -0.00003 0.00007 D14 -3.14147 0.00000 -0.00001 -0.00006 -0.00007 -3.14153 D15 -0.00011 0.00000 0.00002 0.00000 0.00002 -0.00009 D16 3.14142 0.00000 0.00001 0.00018 0.00018 -3.14158 Item Value Threshold Converged? Maximum Force 0.013536 0.000450 NO RMS Force 0.005728 0.000300 NO Maximum Displacement 0.077875 0.001800 NO RMS Displacement 0.025848 0.001200 NO Predicted change in Energy=-2.573720D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.152855 0.248110 0.000049 2 6 0 1.539706 1.543696 -0.000002 3 8 0 -0.816616 1.541786 -0.000101 4 1 0 1.740621 -0.668761 0.000103 5 1 0 2.533982 1.988161 -0.000028 6 6 0 0.308841 2.389784 -0.000077 7 8 0 0.104267 3.590062 -0.000134 8 6 0 -0.340439 0.215504 0.000053 9 8 0 -1.169761 -0.676000 0.000044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352108 0.000000 3 O 2.356356 2.356323 0.000000 4 H 1.089092 2.221561 3.380234 0.000000 5 H 2.221551 1.089098 3.380201 2.772843 0.000000 6 C 2.301983 1.493618 1.409168 3.377083 2.261097 7 O 3.502596 2.499620 2.245765 4.562371 2.910259 8 C 1.493650 2.301964 1.409173 2.261136 3.377071 9 O 2.499705 3.502608 2.245726 2.910391 4.562397 6 7 8 9 6 C 0.000000 7 O 1.217587 0.000000 8 C 2.269153 3.403734 0.000000 9 O 3.403718 4.452239 1.217602 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] 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 0.676029 1.296865 0.000076 2 6 0 -0.676080 1.296800 0.000024 3 8 0 0.000026 -0.960441 -0.000075 4 1 0 1.386366 2.122421 0.000129 5 1 0 -1.386476 2.122313 -0.000002 6 6 0 -1.134567 -0.124707 -0.000051 7 8 0 -2.226114 -0.664193 -0.000107 8 6 0 1.134586 -0.124653 0.000080 9 8 0 2.226126 -0.664186 0.000070 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4378012 2.4741100 1.7872517 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0399841734 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= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\maleic_anhydride_AM1_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000000 -0.000032 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. 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(RAM1) = -0.121750594849 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9949 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 0.003225299 0.004912167 0.000007307 2 6 0.000037358 -0.005891500 -0.000002183 3 8 0.000208735 -0.000059043 0.000006250 4 1 0.001081737 -0.000430261 -0.000000317 5 1 0.001139846 -0.000234843 0.000000560 6 6 -0.001510072 0.004454804 -0.000001414 7 8 -0.000851530 -0.001944595 0.000000041 8 6 -0.003718685 -0.002917201 -0.000014603 9 8 0.000387312 0.002110472 0.000004359 ------------------------------------------------------------------- Cartesian Forces: Max 0.005891500 RMS 0.002156601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003752016 RMS 0.001202264 Search for a local minimum. Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.50D-03 DEPred=-2.57D-03 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 8.4853D-01 4.8755D-01 Trust test= 9.69D-01 RLast= 1.63D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00586 0.00665 0.01145 0.01455 0.01917 Eigenvalues --- 0.02283 0.15133 0.16000 0.17669 0.22719 Eigenvalues --- 0.25000 0.27803 0.28256 0.29850 0.35306 Eigenvalues --- 0.35510 0.45721 0.48665 0.61425 0.92213 Eigenvalues --- 1.04716 RFO step: Lambda=-1.55737039D-04 EMin= 5.86093126D-03 Quartic linear search produced a step of 0.00174. Iteration 1 RMS(Cart)= 0.00578418 RMS(Int)= 0.00001581 Iteration 2 RMS(Cart)= 0.00001524 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55511 -0.00375 0.00000 -0.00593 -0.00593 2.54918 R2 2.05809 0.00095 0.00000 0.00270 0.00269 2.06078 R3 2.82259 0.00326 -0.00006 0.01013 0.01007 2.83266 R4 2.05810 0.00094 0.00000 0.00270 0.00269 2.06079 R5 2.82253 0.00328 -0.00006 0.01021 0.01015 2.83268 R6 2.66294 -0.00011 0.00005 0.00085 0.00089 2.66383 R7 2.66295 -0.00010 0.00005 0.00084 0.00089 2.66384 R8 2.30091 -0.00177 0.00002 -0.00195 -0.00192 2.29898 R9 2.30093 -0.00181 0.00002 -0.00198 -0.00196 2.29897 A1 2.28137 -0.00092 0.00004 -0.00377 -0.00373 2.27764 A2 1.88279 0.00044 0.00002 0.00093 0.00094 1.88373 A3 2.11903 0.00048 -0.00006 0.00285 0.00279 2.12181 A4 2.28134 -0.00091 0.00004 -0.00376 -0.00371 2.27762 A5 1.88285 0.00043 0.00002 0.00088 0.00090 1.88374 A6 2.11900 0.00049 -0.00006 0.00287 0.00281 2.12182 A7 1.87182 0.00048 0.00000 0.00241 0.00241 1.87423 A8 1.89366 -0.00067 -0.00002 -0.00212 -0.00213 1.89153 A9 2.34183 0.00168 0.00012 0.00841 0.00854 2.35037 A10 2.04770 -0.00100 -0.00011 -0.00630 -0.00641 2.04129 A11 1.89366 -0.00067 -0.00002 -0.00210 -0.00212 1.89154 A12 2.34191 0.00166 0.00012 0.00836 0.00848 2.35039 A13 2.04762 -0.00099 -0.00011 -0.00625 -0.00636 2.04125 D1 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D2 3.14158 0.00000 0.00000 0.00006 0.00006 -3.14154 D3 -3.14158 0.00000 0.00000 0.00003 0.00003 -3.14156 D4 -0.00003 0.00000 0.00000 0.00014 0.00014 0.00011 D5 0.00008 0.00000 0.00000 -0.00029 -0.00029 -0.00021 D6 3.14154 0.00000 0.00000 0.00045 0.00045 -3.14119 D7 -3.14153 0.00000 0.00000 -0.00022 -0.00022 3.14143 D8 -0.00007 0.00000 0.00000 0.00053 0.00053 0.00046 D9 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00003 D10 3.14158 0.00000 0.00000 -0.00018 -0.00018 3.14140 D11 3.14153 0.00000 0.00000 0.00015 0.00015 -3.14150 D12 -0.00004 0.00000 0.00000 -0.00008 -0.00008 -0.00013 D13 0.00007 0.00000 0.00000 -0.00023 -0.00023 -0.00016 D14 -3.14153 0.00000 0.00000 -0.00004 -0.00004 -3.14158 D15 -0.00009 0.00000 0.00000 0.00032 0.00032 0.00022 D16 -3.14158 0.00000 0.00000 -0.00028 -0.00028 3.14133 Item Value Threshold Converged? Maximum Force 0.003752 0.000450 NO RMS Force 0.001202 0.000300 NO Maximum Displacement 0.018507 0.001800 NO RMS Displacement 0.005781 0.001200 NO Predicted change in Energy=-7.791650D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.156526 0.248651 0.000038 2 6 0 1.542511 1.541220 -0.000045 3 8 0 -0.816804 1.541847 -0.000071 4 1 0 1.748458 -0.667234 0.000159 5 1 0 2.539742 1.982543 0.000010 6 6 0 0.308003 2.391489 -0.000137 7 8 0 0.094473 3.589172 -0.000062 8 6 0 -0.342063 0.214553 -0.000156 9 8 0 -1.177391 -0.669899 0.000171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348969 0.000000 3 O 2.359320 2.359315 0.000000 4 H 1.090517 2.218035 3.385352 0.000000 5 H 2.218032 1.090522 3.385354 2.765402 0.000000 6 C 2.304722 1.498988 1.409639 3.380931 2.268897 7 O 3.505286 2.508171 2.240974 4.566470 2.925850 8 C 1.498977 2.304704 1.409642 2.268882 3.380916 9 O 2.508168 3.505269 2.240947 2.925850 4.566457 6 7 8 9 6 C 0.000000 7 O 1.216569 0.000000 8 C 2.271923 3.402736 0.000000 9 O 3.402719 4.444921 1.216565 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] 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 0.674491 1.302369 0.000064 2 6 0 -0.674478 1.302366 -0.000018 3 8 0 0.000004 -0.958484 -0.000044 4 1 0 1.382710 2.131619 0.000186 5 1 0 -1.382693 2.131624 0.000036 6 6 0 -1.135961 -0.123818 -0.000110 7 8 0 -2.222469 -0.671119 -0.000035 8 6 0 1.135962 -0.123806 -0.000130 9 8 0 2.222452 -0.671135 0.000197 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3846003 2.4803864 1.7863846 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 176.9956292699 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= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\maleic_anhydride_AM1_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 0.000001 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. 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(RAM1) = -0.121816031089 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9949 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 -0.001222698 0.000846746 -0.000028850 2 6 -0.001483874 -0.000032287 0.000000775 3 8 0.001741057 -0.000514620 -0.000023496 4 1 0.000022335 0.000136299 0.000001121 5 1 -0.000059271 -0.000126497 0.000001079 6 6 0.000250975 -0.000193006 0.000014666 7 8 0.000218596 -0.000082309 -0.000006175 8 6 0.000310247 0.000027744 0.000062632 9 8 0.000222633 -0.000062071 -0.000021753 ------------------------------------------------------------------- Cartesian Forces: Max 0.001741057 RMS 0.000546398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001386170 RMS 0.000434542 Search for a local minimum. Step number 4 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.54D-05 DEPred=-7.79D-05 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 2.35D-02 DXNew= 8.4853D-01 7.0378D-02 Trust test= 8.40D-01 RLast= 2.35D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00579 0.00658 0.01144 0.01454 0.01913 Eigenvalues --- 0.02277 0.15302 0.16000 0.16435 0.22716 Eigenvalues --- 0.25000 0.26546 0.27804 0.34887 0.35306 Eigenvalues --- 0.40450 0.48253 0.48672 0.57166 0.92214 Eigenvalues --- 1.05191 RFO step: Lambda=-1.45143655D-05 EMin= 5.78608340D-03 Quartic linear search produced a step of -0.13648. Iteration 1 RMS(Cart)= 0.00130845 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54918 -0.00066 0.00081 -0.00209 -0.00128 2.54790 R2 2.06078 -0.00010 -0.00037 0.00042 0.00005 2.06083 R3 2.83266 -0.00138 -0.00137 -0.00179 -0.00316 2.82949 R4 2.06079 -0.00011 -0.00037 0.00041 0.00004 2.06083 R5 2.83268 -0.00139 -0.00138 -0.00179 -0.00318 2.82950 R6 2.66383 -0.00059 -0.00012 -0.00085 -0.00098 2.66286 R7 2.66384 -0.00058 -0.00012 -0.00085 -0.00097 2.66286 R8 2.29898 -0.00012 0.00026 -0.00078 -0.00052 2.29846 R9 2.29897 -0.00011 0.00027 -0.00078 -0.00051 2.29846 A1 2.27764 -0.00025 0.00051 -0.00180 -0.00129 2.27634 A2 1.88373 0.00030 -0.00013 0.00109 0.00096 1.88470 A3 2.12181 -0.00006 -0.00038 0.00071 0.00033 2.12214 A4 2.27762 -0.00024 0.00051 -0.00179 -0.00128 2.27634 A5 1.88374 0.00030 -0.00012 0.00107 0.00095 1.88469 A6 2.12182 -0.00006 -0.00038 0.00072 0.00033 2.12215 A7 1.87423 0.00067 -0.00033 0.00254 0.00221 1.87644 A8 1.89153 -0.00063 0.00029 -0.00234 -0.00205 1.88948 A9 2.35037 0.00009 -0.00117 0.00189 0.00073 2.35109 A10 2.04129 0.00055 0.00087 0.00045 0.00132 2.04261 A11 1.89154 -0.00064 0.00029 -0.00236 -0.00207 1.88948 A12 2.35039 0.00008 -0.00116 0.00187 0.00072 2.35110 A13 2.04125 0.00055 0.00087 0.00048 0.00135 2.04260 D1 -0.00002 0.00000 0.00001 0.00011 0.00011 0.00009 D2 -3.14154 0.00000 -0.00001 -0.00016 -0.00016 3.14148 D3 -3.14156 0.00000 0.00000 -0.00013 -0.00014 3.14149 D4 0.00011 -0.00001 -0.00002 -0.00040 -0.00042 -0.00030 D5 -0.00021 0.00001 0.00004 0.00095 0.00099 0.00078 D6 -3.14119 -0.00001 -0.00006 -0.00193 -0.00200 3.14000 D7 3.14143 0.00001 0.00003 0.00074 0.00077 -3.14098 D8 0.00046 -0.00002 -0.00007 -0.00215 -0.00222 -0.00176 D9 0.00003 0.00000 -0.00001 -0.00028 -0.00029 -0.00027 D10 3.14140 0.00001 0.00003 0.00112 0.00114 -3.14064 D11 -3.14150 0.00000 -0.00002 -0.00052 -0.00054 3.14114 D12 -0.00013 0.00000 0.00001 0.00088 0.00089 0.00077 D13 -0.00016 0.00001 0.00003 0.00088 0.00091 0.00075 D14 -3.14158 0.00000 0.00001 -0.00024 -0.00023 3.14137 D15 0.00022 -0.00001 -0.00004 -0.00111 -0.00115 -0.00093 D16 3.14133 0.00001 0.00004 0.00119 0.00123 -3.14063 Item Value Threshold Converged? Maximum Force 0.001386 0.000450 NO RMS Force 0.000435 0.000300 NO Maximum Displacement 0.003629 0.001800 NO RMS Displacement 0.001309 0.001200 NO Predicted change in Energy=-8.924655D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.155091 0.249436 0.000109 2 6 0 1.540888 1.541353 0.000103 3 8 0 -0.814884 1.541279 -0.000023 4 1 0 1.748218 -0.665707 -0.000067 5 1 0 2.538708 1.981400 -0.000153 6 6 0 0.308577 2.391845 0.000244 7 8 0 0.095365 3.589305 -0.000526 8 6 0 -0.341790 0.213943 0.000687 9 8 0 -1.176718 -0.670512 -0.000467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348290 0.000000 3 O 2.355772 2.355773 0.000000 4 H 1.090544 2.216777 3.382348 0.000000 5 H 2.216776 1.090544 3.382350 2.762617 0.000000 6 C 2.303584 1.497307 1.409123 3.379525 2.267587 7 O 3.503961 2.506720 2.241197 4.564762 2.924942 8 C 1.497302 2.303583 1.409127 2.267580 3.379523 9 O 2.506719 3.503960 2.241193 2.924940 4.564760 6 7 8 9 6 C 0.000000 7 O 1.216294 0.000000 8 C 2.272935 3.403553 0.000000 9 O 3.403547 4.445699 1.216293 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] 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 0.674146 1.300492 0.000139 2 6 0 -0.674145 1.300493 0.000133 3 8 0 0.000000 -0.956760 0.000007 4 1 0 1.381310 2.130676 -0.000037 5 1 0 -1.381307 2.130679 -0.000123 6 6 0 -1.136466 -0.123651 0.000274 7 8 0 -2.222851 -0.670586 -0.000496 8 6 0 1.136468 -0.123646 0.000717 9 8 0 2.222848 -0.670589 -0.000437 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4009330 2.4796057 1.7872554 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0343680144 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= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\maleic_anhydride_AM1_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000063 -0.000002 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. 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(RAM1) = -0.121823331496 A.U. after 11 cycles NFock= 10 Conv=0.24D-08 -V/T= 0.9949 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 0.000012660 -0.000602301 0.000103761 2 6 0.000338749 0.000497615 0.000019161 3 8 -0.000203218 0.000060020 0.000101838 4 1 0.000069350 0.000050228 -0.000005840 5 1 0.000030088 -0.000079726 -0.000004945 6 6 -0.000019272 -0.000274501 -0.000097956 7 8 -0.000048201 0.000493639 0.000037278 8 6 0.000131609 0.000243249 -0.000236014 9 8 -0.000311764 -0.000388224 0.000082717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000602301 RMS 0.000237737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000503461 RMS 0.000162629 Search for a local minimum. Step number 5 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.30D-06 DEPred=-8.92D-06 R= 8.18D-01 TightC=F SS= 1.41D+00 RLast= 8.03D-03 DXNew= 8.4853D-01 2.4089D-02 Trust test= 8.18D-01 RLast= 8.03D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00601 0.00661 0.01153 0.01461 0.01914 Eigenvalues --- 0.02277 0.14734 0.16000 0.16589 0.22715 Eigenvalues --- 0.24998 0.25226 0.27805 0.35081 0.35306 Eigenvalues --- 0.40547 0.48676 0.49880 0.66775 0.92214 Eigenvalues --- 1.10164 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.26215910D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84460 0.15540 Iteration 1 RMS(Cart)= 0.00154977 RMS(Int)= 0.00000681 Iteration 2 RMS(Cart)= 0.00000456 RMS(Int)= 0.00000469 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54790 0.00050 0.00020 0.00030 0.00050 2.54840 R2 2.06083 0.00000 -0.00001 0.00001 0.00000 2.06083 R3 2.82949 0.00022 0.00049 -0.00033 0.00016 2.82965 R4 2.06083 0.00000 -0.00001 0.00001 0.00000 2.06083 R5 2.82950 0.00022 0.00049 -0.00034 0.00015 2.82965 R6 2.66286 0.00022 0.00015 0.00000 0.00015 2.66301 R7 2.66286 0.00022 0.00015 0.00000 0.00015 2.66302 R8 2.29846 0.00049 0.00008 0.00025 0.00033 2.29879 R9 2.29846 0.00050 0.00008 0.00025 0.00033 2.29879 A1 2.27634 -0.00007 0.00020 -0.00083 -0.00063 2.27572 A2 1.88470 -0.00004 -0.00015 0.00021 0.00006 1.88476 A3 2.12214 0.00011 -0.00005 0.00062 0.00057 2.12271 A4 2.27634 -0.00007 0.00020 -0.00082 -0.00062 2.27572 A5 1.88469 -0.00004 -0.00015 0.00021 0.00006 1.88475 A6 2.12215 0.00011 -0.00005 0.00062 0.00057 2.12271 A7 1.87644 0.00005 -0.00034 0.00076 0.00042 1.87686 A8 1.88948 0.00001 0.00032 -0.00058 -0.00027 1.88920 A9 2.35109 -0.00005 -0.00011 -0.00001 -0.00013 2.35097 A10 2.04261 0.00004 -0.00021 0.00060 0.00039 2.04300 A11 1.88948 0.00001 0.00032 -0.00059 -0.00028 1.88920 A12 2.35110 -0.00005 -0.00011 -0.00001 -0.00014 2.35097 A13 2.04260 0.00004 -0.00021 0.00061 0.00039 2.04299 D1 0.00009 0.00000 -0.00002 -0.00029 -0.00030 -0.00022 D2 3.14148 0.00001 0.00003 0.00040 0.00042 -3.14129 D3 3.14149 0.00001 0.00002 0.00033 0.00035 -3.14134 D4 -0.00030 0.00002 0.00006 0.00102 0.00108 0.00078 D5 0.00078 -0.00005 -0.00015 -0.00335 -0.00350 -0.00272 D6 3.14000 0.00005 0.00031 0.00714 0.00745 -3.13574 D7 -3.14098 -0.00004 -0.00012 -0.00280 -0.00291 3.13929 D8 -0.00176 0.00006 0.00034 0.00770 0.00804 0.00628 D9 -0.00027 0.00001 0.00005 0.00164 0.00168 0.00142 D10 -3.14064 -0.00004 -0.00018 -0.00495 -0.00513 3.13741 D11 3.14114 0.00002 0.00008 0.00225 0.00233 -3.13971 D12 0.00077 -0.00003 -0.00014 -0.00434 -0.00448 -0.00372 D13 0.00075 -0.00004 -0.00014 -0.00371 -0.00385 -0.00310 D14 3.14137 0.00000 0.00004 0.00155 0.00159 -3.14023 D15 -0.00093 0.00005 0.00018 0.00431 0.00449 0.00356 D16 -3.14063 -0.00003 -0.00019 -0.00406 -0.00425 3.13830 Item Value Threshold Converged? Maximum Force 0.000503 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.005805 0.001800 NO RMS Displacement 0.001550 0.001200 NO Predicted change in Energy=-1.539108D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.154940 0.249345 -0.000232 2 6 0 1.540813 1.541512 -0.000423 3 8 0 -0.814860 1.541273 -0.000198 4 1 0 1.748640 -0.665427 0.000773 5 1 0 2.538907 1.980937 0.000559 6 6 0 0.308486 2.392124 -0.001602 7 8 0 0.095459 3.589789 0.001432 8 6 0 -0.342024 0.213760 -0.002385 9 8 0 -1.176906 -0.670970 0.001982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348553 0.000000 3 O 2.355671 2.355672 0.000000 4 H 1.090546 2.216704 3.382463 0.000000 5 H 2.216704 1.090544 3.382463 2.761840 0.000000 6 C 2.303906 1.497387 1.409204 3.379743 2.268007 7 O 3.504436 2.506888 2.241674 4.565071 2.925551 8 C 1.497388 2.303911 1.409208 2.268007 3.379747 9 O 2.506889 3.504437 2.241673 2.925552 4.565072 6 7 8 9 6 C 0.000000 7 O 1.216467 0.000000 8 C 2.273419 3.404259 0.000000 9 O 3.404254 4.446682 1.216468 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] 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 0.674275 1.300442 0.000224 2 6 0 -0.674278 1.300442 0.000104 3 8 0 0.000000 -0.956667 -0.000532 4 1 0 1.380919 2.131070 0.001495 5 1 0 -1.380922 2.131068 0.001428 6 6 0 -1.136708 -0.123750 -0.001571 7 8 0 -2.223341 -0.670570 0.001321 8 6 0 1.136711 -0.123748 -0.002475 9 8 0 2.223341 -0.670569 0.001635 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4011565 2.4785674 1.7867356 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0224966243 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= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\maleic_anhydride_AM1_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000068 -0.000020 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. 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(RAM1) = -0.121820858898 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9949 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 0.000037850 -0.000263485 -0.000351197 2 6 0.000173996 0.000198356 -0.000135220 3 8 -0.000250310 0.000073077 -0.000402667 4 1 0.000023135 0.000035256 0.000022314 5 1 0.000000608 -0.000041967 0.000020487 6 6 0.000004326 -0.000158405 0.000483698 7 8 -0.000031823 0.000040484 -0.000179599 8 6 0.000090491 0.000132911 0.000838981 9 8 -0.000048272 -0.000016227 -0.000296798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000838981 RMS 0.000245787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000218947 RMS 0.000103889 Search for a local minimum. Step number 6 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 2.47D-06 DEPred=-1.54D-06 R=-1.61D+00 Trust test=-1.61D+00 RLast= 1.60D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00654 0.00964 0.01416 0.01866 0.02267 Eigenvalues --- 0.04280 0.09425 0.16000 0.16127 0.22715 Eigenvalues --- 0.23392 0.25000 0.27805 0.35013 0.35306 Eigenvalues --- 0.39399 0.48676 0.48991 0.65245 0.92214 Eigenvalues --- 1.11109 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.53067854D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.25447 0.66833 0.07720 Iteration 1 RMS(Cart)= 0.00124702 RMS(Int)= 0.00000329 Iteration 2 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54840 0.00013 -0.00027 0.00044 0.00017 2.54856 R2 2.06083 -0.00002 -0.00001 -0.00001 -0.00002 2.06082 R3 2.82965 0.00009 0.00012 0.00005 0.00018 2.82983 R4 2.06083 -0.00002 0.00000 -0.00001 -0.00002 2.06081 R5 2.82965 0.00009 0.00013 0.00004 0.00018 2.82983 R6 2.66301 0.00004 -0.00004 0.00010 0.00006 2.66307 R7 2.66302 0.00004 -0.00004 0.00010 0.00006 2.66308 R8 2.29879 0.00004 -0.00020 0.00030 0.00009 2.29888 R9 2.29879 0.00004 -0.00021 0.00030 0.00009 2.29888 A1 2.27572 -0.00001 0.00057 -0.00068 -0.00011 2.27561 A2 1.88476 -0.00006 -0.00012 0.00006 -0.00006 1.88470 A3 2.12271 0.00007 -0.00045 0.00062 0.00017 2.12288 A4 2.27572 -0.00001 0.00056 -0.00067 -0.00011 2.27561 A5 1.88475 -0.00006 -0.00012 0.00006 -0.00006 1.88469 A6 2.12271 0.00007 -0.00045 0.00061 0.00017 2.12288 A7 1.87686 -0.00013 -0.00049 0.00039 -0.00009 1.87677 A8 1.88920 0.00013 0.00036 -0.00025 0.00011 1.88931 A9 2.35097 -0.00004 0.00004 -0.00012 -0.00008 2.35089 A10 2.04300 -0.00009 -0.00039 0.00038 -0.00001 2.04299 A11 1.88920 0.00013 0.00037 -0.00026 0.00011 1.88931 A12 2.35097 -0.00004 0.00005 -0.00012 -0.00008 2.35089 A13 2.04299 -0.00009 -0.00039 0.00038 -0.00001 2.04298 D1 -0.00022 0.00000 0.00022 -0.00007 0.00015 -0.00007 D2 -3.14129 -0.00003 -0.00030 0.00008 -0.00022 -3.14150 D3 -3.14134 -0.00002 -0.00025 0.00009 -0.00016 -3.14150 D4 0.00078 -0.00006 -0.00077 0.00025 -0.00052 0.00025 D5 -0.00272 0.00017 0.00253 0.00007 0.00260 -0.00012 D6 -3.13574 -0.00020 -0.00540 -0.00041 -0.00581 -3.14154 D7 3.13929 0.00015 0.00211 0.00021 0.00233 -3.14157 D8 0.00628 -0.00022 -0.00582 -0.00026 -0.00608 0.00020 D9 0.00142 -0.00007 -0.00123 -0.00049 -0.00172 -0.00030 D10 3.13741 0.00016 0.00374 0.00094 0.00467 -3.14110 D11 -3.13971 -0.00010 -0.00170 -0.00035 -0.00204 3.14143 D12 -0.00372 0.00013 0.00327 0.00108 0.00435 0.00064 D13 -0.00310 0.00017 0.00280 0.00052 0.00332 0.00022 D14 -3.14023 -0.00001 -0.00117 -0.00062 -0.00178 3.14118 D15 0.00356 -0.00021 -0.00326 -0.00037 -0.00363 -0.00007 D16 3.13830 0.00008 0.00308 0.00000 0.00308 3.14139 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.004435 0.001800 NO RMS Displacement 0.001247 0.001200 NO Predicted change in Energy=-3.324376D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.154982 0.249286 0.000085 2 6 0 1.540879 1.541539 -0.000018 3 8 0 -0.814990 1.541312 -0.000053 4 1 0 1.748777 -0.665415 0.000096 5 1 0 2.539014 1.980852 -0.000056 6 6 0 0.308425 2.392130 0.000148 7 8 0 0.095422 3.589854 -0.000283 8 6 0 -0.342079 0.213790 -0.000038 9 8 0 -1.176974 -0.671006 0.000027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348642 0.000000 3 O 2.355869 2.355869 0.000000 4 H 1.090537 2.216725 3.382683 0.000000 5 H 2.216725 1.090536 3.382682 2.761740 0.000000 6 C 2.304005 1.497481 1.409238 3.379822 2.268189 7 O 3.504577 2.506978 2.241734 4.565183 2.925753 8 C 1.497481 2.304008 1.409241 2.268189 3.379824 9 O 2.506981 3.504580 2.241737 2.925757 4.565186 6 7 8 9 6 C 0.000000 7 O 1.216516 0.000000 8 C 2.273394 3.404293 0.000000 9 O 3.404293 4.446787 1.216517 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] 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 0.674319 1.300534 0.000113 2 6 0 -0.674323 1.300533 0.000010 3 8 0 0.000000 -0.956768 -0.000026 4 1 0 1.380868 2.131233 0.000124 5 1 0 -1.380873 2.131230 -0.000029 6 6 0 -1.136696 -0.123777 0.000175 7 8 0 -2.223392 -0.670589 -0.000256 8 6 0 1.136698 -0.123775 -0.000011 9 8 0 2.223394 -0.670588 0.000054 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4002672 2.4784730 1.7866149 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0186567089 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= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\maleic_anhydride_AM1_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000026 0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. 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(RAM1) = -0.121824121996 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9949 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 -0.000018635 -0.000109470 -0.000024434 2 6 0.000043638 0.000100660 0.000045759 3 8 -0.000143023 0.000040802 0.000017632 4 1 0.000009000 0.000029418 -0.000000626 5 1 -0.000008051 -0.000029329 -0.000001237 6 6 0.000025666 -0.000100392 -0.000086678 7 8 -0.000013839 -0.000072392 0.000029502 8 6 0.000075736 0.000071182 0.000028609 9 8 0.000029508 0.000069521 -0.000008528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143023 RMS 0.000058788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117946 RMS 0.000043310 Search for a local minimum. Step number 7 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.26D-06 DEPred=-3.32D-06 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-02 DXNew= 4.2426D-01 3.8921D-02 Trust test= 9.82D-01 RLast= 1.30D-02 DXMaxT set to 2.52D-01 ITU= 1 -1 1 1 1 1 0 Eigenvalues --- 0.00682 0.00968 0.01499 0.01864 0.02276 Eigenvalues --- 0.04463 0.11301 0.16000 0.16758 0.22715 Eigenvalues --- 0.25000 0.27805 0.29153 0.35020 0.35306 Eigenvalues --- 0.41133 0.48677 0.49885 0.67724 0.92214 Eigenvalues --- 1.17385 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.26523914D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.70083 0.05684 0.17637 0.06596 Iteration 1 RMS(Cart)= 0.00028306 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54856 0.00001 -0.00009 0.00017 0.00009 2.54865 R2 2.06082 -0.00002 0.00000 -0.00006 -0.00006 2.06075 R3 2.82983 -0.00001 0.00012 -0.00013 -0.00001 2.82982 R4 2.06081 -0.00002 0.00000 -0.00006 -0.00006 2.06075 R5 2.82983 -0.00001 0.00012 -0.00013 -0.00001 2.82982 R6 2.66307 -0.00003 0.00001 -0.00002 -0.00002 2.66306 R7 2.66308 -0.00003 0.00001 -0.00003 -0.00002 2.66306 R8 2.29888 -0.00007 -0.00007 0.00010 0.00003 2.29891 R9 2.29888 -0.00007 -0.00007 0.00010 0.00003 2.29891 A1 2.27561 0.00000 0.00027 -0.00040 -0.00013 2.27548 A2 1.88470 -0.00004 -0.00006 -0.00005 -0.00011 1.88458 A3 2.12288 0.00005 -0.00021 0.00045 0.00024 2.12312 A4 2.27561 0.00000 0.00027 -0.00039 -0.00013 2.27548 A5 1.88469 -0.00004 -0.00006 -0.00005 -0.00011 1.88458 A6 2.12288 0.00005 -0.00021 0.00045 0.00024 2.12312 A7 1.87677 -0.00012 -0.00022 -0.00010 -0.00032 1.87645 A8 1.88931 0.00010 0.00017 0.00010 0.00027 1.88958 A9 2.35089 -0.00002 0.00001 -0.00010 -0.00010 2.35079 A10 2.04299 -0.00008 -0.00018 0.00000 -0.00017 2.04281 A11 1.88931 0.00010 0.00017 0.00010 0.00027 1.88958 A12 2.35089 -0.00002 0.00001 -0.00011 -0.00010 2.35080 A13 2.04298 -0.00008 -0.00018 0.00001 -0.00017 2.04281 D1 -0.00007 0.00000 0.00002 0.00022 0.00025 0.00018 D2 -3.14150 -0.00001 -0.00003 -0.00029 -0.00032 3.14136 D3 -3.14150 -0.00001 -0.00003 -0.00029 -0.00032 3.14136 D4 0.00025 -0.00002 -0.00008 -0.00081 -0.00089 -0.00064 D5 -0.00012 0.00001 0.00001 0.00058 0.00059 0.00046 D6 -3.14154 0.00000 0.00006 -0.00062 -0.00056 3.14108 D7 -3.14157 0.00000 -0.00004 0.00012 0.00008 -3.14149 D8 0.00020 -0.00001 0.00002 -0.00109 -0.00107 -0.00088 D9 -0.00030 0.00002 0.00013 0.00078 0.00091 0.00061 D10 -3.14110 -0.00001 -0.00023 -0.00112 -0.00135 3.14074 D11 3.14143 0.00001 0.00008 0.00032 0.00040 -3.14135 D12 0.00064 -0.00002 -0.00027 -0.00158 -0.00185 -0.00122 D13 0.00022 -0.00001 -0.00012 -0.00040 -0.00052 -0.00030 D14 3.14118 0.00001 0.00016 0.00111 0.00128 -3.14073 D15 -0.00007 0.00000 0.00007 -0.00008 0.00000 -0.00007 D16 3.14139 0.00001 0.00003 0.00088 0.00091 -3.14089 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.001243 0.001800 YES RMS Displacement 0.000283 0.001200 YES Predicted change in Energy=-1.661960D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3486 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4975 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0905 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4975 -DE/DX = 0.0 ! ! R6 R(3,6) 1.4092 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4092 -DE/DX = 0.0 ! ! R8 R(6,7) 1.2165 -DE/DX = -0.0001 ! ! R9 R(8,9) 1.2165 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 130.3827 -DE/DX = 0.0 ! ! A2 A(2,1,8) 107.9851 -DE/DX = 0.0 ! ! A3 A(4,1,8) 121.6321 -DE/DX = 0.0 ! ! A4 A(1,2,5) 130.3828 -DE/DX = 0.0 ! ! A5 A(1,2,6) 107.985 -DE/DX = 0.0 ! ! A6 A(5,2,6) 121.6322 -DE/DX = 0.0 ! ! A7 A(6,3,8) 107.5308 -DE/DX = -0.0001 ! ! A8 A(2,6,3) 108.2497 -DE/DX = 0.0001 ! ! A9 A(2,6,7) 134.6959 -DE/DX = 0.0 ! ! A10 A(3,6,7) 117.0544 -DE/DX = -0.0001 ! ! A11 A(1,8,3) 108.2495 -DE/DX = 0.0001 ! ! A12 A(1,8,9) 134.6962 -DE/DX = 0.0 ! ! A13 A(3,8,9) 117.0544 -DE/DX = -0.0001 ! ! D1 D(4,1,2,5) -0.004 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 180.0051 -DE/DX = 0.0 ! ! D3 D(8,1,2,5) 180.0053 -DE/DX = 0.0 ! ! D4 D(8,1,2,6) 0.0145 -DE/DX = 0.0 ! ! D5 D(2,1,8,3) -0.007 -DE/DX = 0.0 ! ! D6 D(2,1,8,9) 180.0028 -DE/DX = 0.0 ! ! D7 D(4,1,8,3) -179.9987 -DE/DX = 0.0 ! ! D8 D(4,1,8,9) 0.0112 -DE/DX = 0.0 ! ! D9 D(1,2,6,3) -0.0174 -DE/DX = 0.0 ! ! D10 D(1,2,6,7) 180.0282 -DE/DX = 0.0 ! ! D11 D(5,2,6,3) -180.0092 -DE/DX = 0.0 ! ! D12 D(5,2,6,7) 0.0364 -DE/DX = 0.0 ! ! D13 D(8,3,6,2) 0.0126 -DE/DX = 0.0 ! ! D14 D(8,3,6,7) -180.0238 -DE/DX = 0.0 ! ! D15 D(6,3,8,1) -0.004 -DE/DX = 0.0 ! ! D16 D(6,3,8,9) -180.0119 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.154982 0.249286 0.000085 2 6 0 1.540879 1.541539 -0.000018 3 8 0 -0.814990 1.541312 -0.000053 4 1 0 1.748777 -0.665415 0.000096 5 1 0 2.539014 1.980852 -0.000056 6 6 0 0.308425 2.392130 0.000148 7 8 0 0.095422 3.589854 -0.000283 8 6 0 -0.342079 0.213790 -0.000038 9 8 0 -1.176974 -0.671006 0.000027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348642 0.000000 3 O 2.355869 2.355869 0.000000 4 H 1.090537 2.216725 3.382683 0.000000 5 H 2.216725 1.090536 3.382682 2.761740 0.000000 6 C 2.304005 1.497481 1.409238 3.379822 2.268189 7 O 3.504577 2.506978 2.241734 4.565183 2.925753 8 C 1.497481 2.304008 1.409241 2.268189 3.379824 9 O 2.506981 3.504580 2.241737 2.925757 4.565186 6 7 8 9 6 C 0.000000 7 O 1.216516 0.000000 8 C 2.273394 3.404293 0.000000 9 O 3.404293 4.446787 1.216517 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] 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 0.674319 1.300534 0.000113 2 6 0 -0.674323 1.300533 0.000010 3 8 0 0.000000 -0.956768 -0.000026 4 1 0 1.380868 2.131233 0.000124 5 1 0 -1.380873 2.131230 -0.000029 6 6 0 -1.136696 -0.123777 0.000175 7 8 0 -2.223392 -0.670589 -0.000256 8 6 0 1.136698 -0.123775 -0.000011 9 8 0 2.223394 -0.670588 0.000054 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4002672 2.4784730 1.7866149 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.56141 -1.46442 -1.39469 -1.28144 -0.99108 Alpha occ. eigenvalues -- -0.85099 -0.84151 -0.69442 -0.65604 -0.65403 Alpha occ. eigenvalues -- -0.61330 -0.57420 -0.56928 -0.56433 -0.47706 Alpha occ. eigenvalues -- -0.45211 -0.44338 -0.44187 Alpha virt. eigenvalues -- -0.05949 0.03456 0.03505 0.04414 0.06286 Alpha virt. eigenvalues -- 0.08128 0.11911 0.12557 0.13333 0.17670 Alpha virt. eigenvalues -- 0.20776 0.21023 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153145 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153144 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.252354 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.809191 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.809191 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.687587 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 O 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 O 6.223901 0.000000 0.000000 8 C 0.000000 3.687587 0.000000 9 O 0.000000 0.000000 6.223900 Mulliken charges: 1 1 C -0.153145 2 C -0.153144 3 O -0.252354 4 H 0.190809 5 H 0.190809 6 C 0.312413 7 O -0.223901 8 C 0.312413 9 O -0.223900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037664 2 C 0.037665 3 O -0.252354 6 C 0.312413 7 O -0.223901 8 C 0.312413 9 O -0.223900 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 4.5765 Z= 0.0007 Tot= 4.5765 N-N= 1.770186567089D+02 E-N=-3.014718481271D+02 KE=-2.375801652180D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RAM1|ZDO|C4H2O3|ZH2613|28-Jan-2016 |0||# opt freq am1 geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,1.1549816856,0.2492857556,0.0000850358|C,1.54087933 93,1.5415393129,-0.0000180091|O,-0.8149896779,1.541312225,-0.000053289 4|H,1.7487770914,-0.665415388,0.0000961157|H,2.5390141624,1.9808524795 ,-0.0000563122|C,0.3084245906,2.3921300519,0.0001478604|O,0.0954218648 ,3.5898535748,-0.000283479|C,-0.3420790241,0.2137898969,-0.0000381725| O,-1.1769742721,-0.6710055085,0.0000265703||Version=EM64W-G09RevD.01|S tate=1-A|HF=-0.1218241|RMSD=4.988e-009|RMSF=5.879e-005|Dipole=1.725246 9,-0.5152064,0.0002665|PG=C01 [X(C4H2O3)]||@ ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 28 12:18:45 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/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=700000,70=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:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\maleic_anhydride_AM1_opt_freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1549816856,0.2492857556,0.0000850358 C,0,1.5408793393,1.5415393129,-0.0000180091 O,0,-0.8149896779,1.541312225,-0.0000532894 H,0,1.7487770914,-0.665415388,0.0000961157 H,0,2.5390141624,1.9808524795,-0.0000563122 C,0,0.3084245906,2.3921300519,0.0001478604 O,0,0.0954218648,3.5898535748,-0.000283479 C,0,-0.3420790241,0.2137898969,-0.0000381725 O,0,-1.1769742721,-0.6710055085,0.0000265703 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3486 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0905 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4975 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0905 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.4975 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.4092 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4092 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.2165 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.2165 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 130.3827 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 107.9851 calculate D2E/DX2 analytically ! ! A3 A(4,1,8) 121.6321 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 130.3828 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 107.985 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 121.6322 calculate D2E/DX2 analytically ! ! A7 A(6,3,8) 107.5308 calculate D2E/DX2 analytically ! ! A8 A(2,6,3) 108.2497 calculate D2E/DX2 analytically ! ! A9 A(2,6,7) 134.6959 calculate D2E/DX2 analytically ! ! A10 A(3,6,7) 117.0544 calculate D2E/DX2 analytically ! ! A11 A(1,8,3) 108.2495 calculate D2E/DX2 analytically ! ! A12 A(1,8,9) 134.6962 calculate D2E/DX2 analytically ! ! A13 A(3,8,9) 117.0544 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -0.004 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -179.9949 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,5) -179.9947 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,6) 0.0145 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,3) -0.007 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,9) -179.9972 calculate D2E/DX2 analytically ! ! D7 D(4,1,8,3) -179.9987 calculate D2E/DX2 analytically ! ! D8 D(4,1,8,9) 0.0112 calculate D2E/DX2 analytically ! ! D9 D(1,2,6,3) -0.0174 calculate D2E/DX2 analytically ! ! D10 D(1,2,6,7) -179.9718 calculate D2E/DX2 analytically ! ! D11 D(5,2,6,3) 179.9908 calculate D2E/DX2 analytically ! ! D12 D(5,2,6,7) 0.0364 calculate D2E/DX2 analytically ! ! D13 D(8,3,6,2) 0.0126 calculate D2E/DX2 analytically ! ! D14 D(8,3,6,7) 179.9762 calculate D2E/DX2 analytically ! ! D15 D(6,3,8,1) -0.004 calculate D2E/DX2 analytically ! ! D16 D(6,3,8,9) 179.9881 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 1.154982 0.249286 0.000085 2 6 0 1.540879 1.541539 -0.000018 3 8 0 -0.814990 1.541312 -0.000053 4 1 0 1.748777 -0.665415 0.000096 5 1 0 2.539014 1.980852 -0.000056 6 6 0 0.308425 2.392130 0.000148 7 8 0 0.095422 3.589854 -0.000283 8 6 0 -0.342079 0.213790 -0.000038 9 8 0 -1.176974 -0.671006 0.000027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348642 0.000000 3 O 2.355869 2.355869 0.000000 4 H 1.090537 2.216725 3.382683 0.000000 5 H 2.216725 1.090536 3.382682 2.761740 0.000000 6 C 2.304005 1.497481 1.409238 3.379822 2.268189 7 O 3.504577 2.506978 2.241734 4.565183 2.925753 8 C 1.497481 2.304008 1.409241 2.268189 3.379824 9 O 2.506981 3.504580 2.241737 2.925757 4.565186 6 7 8 9 6 C 0.000000 7 O 1.216516 0.000000 8 C 2.273394 3.404293 0.000000 9 O 3.404293 4.446787 1.216517 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] 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 0.674319 1.300534 0.000113 2 6 0 -0.674323 1.300533 0.000010 3 8 0 0.000000 -0.956768 -0.000026 4 1 0 1.380868 2.131233 0.000124 5 1 0 -1.380873 2.131230 -0.000029 6 6 0 -1.136696 -0.123777 0.000175 7 8 0 -2.223392 -0.670589 -0.000256 8 6 0 1.136698 -0.123775 -0.000011 9 8 0 2.223394 -0.670588 0.000054 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4002672 2.4784730 1.7866149 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0186567089 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= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\maleic_anhydride_AM1_opt_freq.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=890485. 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(RAM1) = -0.121824121996 A.U. after 2 cycles NFock= 1 Conv=0.41D-09 -V/T= 0.9949 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 30 NOA= 18 NOB= 18 NVA= 12 NVB= 12 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=873303. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 30. LinEq1: Iter= 0 NonCon= 30 RMS=4.16D-01 Max=4.35D+00 NDo= 30 AX will form 30 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=4.01D-02 Max=2.25D-01 NDo= 30 LinEq1: Iter= 2 NonCon= 30 RMS=6.66D-03 Max=6.14D-02 NDo= 30 LinEq1: Iter= 3 NonCon= 30 RMS=1.38D-03 Max=9.65D-03 NDo= 30 LinEq1: Iter= 4 NonCon= 30 RMS=1.83D-04 Max=8.33D-04 NDo= 30 LinEq1: Iter= 5 NonCon= 30 RMS=1.85D-05 Max=9.00D-05 NDo= 30 LinEq1: Iter= 6 NonCon= 30 RMS=2.01D-06 Max=1.04D-05 NDo= 30 LinEq1: Iter= 7 NonCon= 27 RMS=2.67D-07 Max=1.21D-06 NDo= 30 LinEq1: Iter= 8 NonCon= 9 RMS=3.13D-08 Max=1.95D-07 NDo= 30 LinEq1: Iter= 9 NonCon= 0 RMS=4.35D-09 Max=2.40D-08 NDo= 30 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 41.41 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.56141 -1.46442 -1.39469 -1.28144 -0.99108 Alpha occ. eigenvalues -- -0.85099 -0.84151 -0.69442 -0.65604 -0.65403 Alpha occ. eigenvalues -- -0.61330 -0.57420 -0.56928 -0.56433 -0.47706 Alpha occ. eigenvalues -- -0.45211 -0.44338 -0.44187 Alpha virt. eigenvalues -- -0.05949 0.03456 0.03505 0.04414 0.06286 Alpha virt. eigenvalues -- 0.08128 0.11911 0.12557 0.13333 0.17670 Alpha virt. eigenvalues -- 0.20776 0.21023 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153145 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153144 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.252354 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.809191 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.809191 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.687587 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 O 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 O 6.223901 0.000000 0.000000 8 C 0.000000 3.687587 0.000000 9 O 0.000000 0.000000 6.223900 Mulliken charges: 1 1 C -0.153145 2 C -0.153144 3 O -0.252354 4 H 0.190809 5 H 0.190809 6 C 0.312413 7 O -0.223901 8 C 0.312413 9 O -0.223900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037664 2 C 0.037665 3 O -0.252354 6 C 0.312413 7 O -0.223901 8 C 0.312413 9 O -0.223900 APT charges: 1 1 C -0.227468 2 C -0.227467 3 O -0.869329 4 H 0.204139 5 H 0.204139 6 C 1.147213 7 O -0.689218 8 C 1.147214 9 O -0.689217 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023330 2 C -0.023328 3 O -0.869329 6 C 1.147213 7 O -0.689218 8 C 1.147214 9 O -0.689217 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 4.5765 Z= 0.0007 Tot= 4.5765 N-N= 1.770186567089D+02 E-N=-3.014718481309D+02 KE=-2.375801652163D+01 Exact polarizability: 78.566 0.000 37.646 0.009 0.002 8.027 Approx polarizability: 71.453 0.000 28.175 0.008 0.002 6.096 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 --- -5.0964 -0.0266 -0.0170 -0.0008 3.9305 5.6024 Low frequencies --- 155.7381 265.8442 382.6356 Diagonal vibrational polarizability: 11.9103112 7.3232978 5.1650952 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 -- 155.7379 265.8442 382.6356 Red. masses -- 15.8575 3.6774 13.5041 Frc consts -- 0.2266 0.1531 1.1649 IR Inten -- 1.0473 0.0000 23.8345 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 0.27 -0.02 -0.21 0.00 2 6 0.00 0.00 0.04 0.00 0.00 -0.27 0.02 -0.21 0.00 3 8 0.00 0.00 0.72 0.00 0.00 0.00 0.00 -0.30 0.00 4 1 0.00 0.00 -0.03 0.00 0.00 0.62 0.03 -0.25 0.00 5 1 0.00 0.00 -0.03 0.00 0.00 -0.62 -0.03 -0.25 0.00 6 6 0.00 0.00 0.11 0.00 0.00 -0.14 0.01 -0.19 0.00 7 8 0.00 0.00 -0.47 0.00 0.00 0.14 -0.31 0.47 0.00 8 6 0.00 0.00 0.11 0.00 0.00 0.14 -0.01 -0.19 0.00 9 8 0.00 0.00 -0.47 0.00 0.00 -0.14 0.31 0.47 0.00 4 5 6 A A A Frequencies -- 522.0804 597.8510 696.9321 Red. masses -- 6.3650 3.2341 11.6594 Frc consts -- 1.0222 0.6811 3.3366 IR Inten -- 12.1044 3.3165 0.0849 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.16 0.00 0.00 0.00 0.02 -0.03 0.12 0.00 2 6 0.14 0.16 0.00 0.00 0.00 0.02 0.03 0.12 0.00 3 8 -0.21 0.00 0.00 0.00 0.00 0.16 0.00 -0.40 0.00 4 1 0.39 -0.37 0.00 0.00 0.00 0.64 0.28 -0.15 0.01 5 1 0.39 0.37 0.00 0.00 0.00 0.64 -0.28 -0.15 -0.01 6 6 -0.15 0.23 0.00 0.00 0.00 -0.28 0.38 -0.02 0.00 7 8 0.09 -0.25 0.00 0.00 0.00 0.07 0.37 0.14 0.00 8 6 -0.15 -0.23 0.00 0.00 0.00 -0.28 -0.38 -0.02 0.00 9 8 0.09 0.25 0.00 0.00 0.00 0.07 -0.37 0.14 0.00 7 8 9 A A A Frequencies -- 703.9055 761.3198 913.0163 Red. masses -- 3.6168 8.2796 1.5781 Frc consts -- 1.0559 2.8274 0.7751 IR Inten -- 0.0000 9.4703 116.2626 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.37 0.21 0.00 0.00 0.00 0.12 2 6 0.00 0.00 -0.10 0.37 -0.21 0.00 0.00 0.00 0.12 3 8 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.04 4 1 0.00 0.00 0.62 0.39 0.20 0.00 0.00 0.00 -0.69 5 1 0.00 0.00 -0.62 0.39 -0.20 0.00 0.00 0.00 -0.69 6 6 0.00 0.00 0.32 -0.09 -0.24 0.00 0.00 0.00 -0.11 7 8 0.00 0.00 -0.08 -0.21 -0.12 0.00 0.00 0.00 0.02 8 6 0.00 0.00 -0.32 -0.09 0.24 0.00 0.00 0.00 -0.11 9 8 0.00 0.00 0.08 -0.21 0.12 0.00 0.00 0.00 0.02 10 11 12 A A A Frequencies -- 977.0431 1051.6876 1086.1629 Red. masses -- 1.6987 2.3626 4.7098 Frc consts -- 0.9554 1.5396 3.2737 IR Inten -- 0.0000 22.6074 0.8025 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.17 -0.04 -0.13 0.00 0.01 0.32 0.00 2 6 0.00 0.00 0.17 -0.04 0.13 0.00 -0.01 0.32 0.00 3 8 0.00 0.00 0.00 0.20 0.00 0.00 0.00 -0.19 0.00 4 1 0.00 0.00 0.68 0.42 -0.52 0.00 0.57 -0.15 0.00 5 1 0.00 0.00 -0.68 0.42 0.52 0.00 -0.57 -0.15 0.00 6 6 0.00 0.00 -0.06 -0.03 -0.07 0.00 -0.06 -0.08 0.00 7 8 0.00 0.00 0.01 -0.08 -0.01 0.00 -0.14 -0.08 0.00 8 6 0.00 0.00 0.06 -0.03 0.07 0.00 0.06 -0.08 0.00 9 8 0.00 0.00 -0.01 -0.08 0.01 0.00 0.14 -0.08 0.00 13 14 15 A A A Frequencies -- 1098.1888 1198.8878 1300.7624 Red. masses -- 1.2373 5.0899 2.4824 Frc consts -- 0.8792 4.3104 2.4747 IR Inten -- 19.1196 274.5109 0.3472 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 0.06 0.06 0.00 -0.08 0.23 0.00 2 6 -0.01 -0.04 0.00 0.06 -0.06 0.00 -0.08 -0.23 0.00 3 8 0.00 0.11 0.00 0.36 0.00 0.00 0.01 0.00 0.00 4 1 0.52 -0.48 0.00 -0.39 0.43 0.00 0.57 -0.34 0.00 5 1 -0.52 -0.48 0.00 -0.39 -0.43 0.00 0.57 0.34 0.00 6 6 0.02 -0.01 0.00 -0.19 0.22 0.00 -0.03 0.08 0.00 7 8 0.02 0.01 0.00 -0.06 -0.01 0.00 0.04 0.02 0.00 8 6 -0.02 -0.01 0.00 -0.19 -0.22 0.00 -0.03 -0.08 0.00 9 8 -0.02 0.01 0.00 -0.06 0.01 0.00 0.04 -0.02 0.00 16 17 18 A A A Frequencies -- 1383.6840 1771.9264 2113.1106 Red. masses -- 8.2006 8.1938 13.1810 Frc consts -- 9.2506 15.1575 34.6772 IR Inten -- 135.5718 3.7348 712.0021 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.13 0.00 0.57 -0.03 0.00 -0.04 0.04 0.00 2 6 0.02 0.13 0.00 -0.57 -0.03 0.00 -0.04 -0.04 0.00 3 8 0.00 0.35 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 4 1 -0.29 0.33 0.00 0.20 0.36 0.00 0.01 -0.03 0.00 5 1 0.29 0.33 0.00 -0.20 0.36 0.00 0.01 0.03 0.00 6 6 0.22 -0.42 0.00 0.03 -0.01 0.00 0.50 0.31 0.00 7 8 -0.02 0.03 0.00 0.00 0.01 0.00 -0.35 -0.18 0.00 8 6 -0.22 -0.42 0.00 -0.03 -0.01 0.00 0.50 -0.31 0.00 9 8 0.02 0.03 0.00 0.00 0.01 0.00 -0.35 0.18 0.00 19 20 21 A A A Frequencies -- 2195.3602 3240.1688 3252.4548 Red. masses -- 12.8635 1.0817 1.0972 Frc consts -- 36.5276 6.6911 6.8383 IR Inten -- 50.3511 112.7999 107.6866 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.00 -0.04 -0.04 0.00 -0.04 -0.05 0.00 2 6 -0.02 0.06 0.00 -0.04 0.04 0.00 0.04 -0.05 0.00 3 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.07 0.04 0.00 0.46 0.54 0.00 0.46 0.54 0.00 5 1 -0.07 0.04 0.00 0.46 -0.54 0.00 -0.46 0.54 0.00 6 6 -0.54 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.32 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.54 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.32 0.16 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 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 98.00039 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 281.97904 728.166581010.14561 X 1.00000 0.00000 -0.00005 Y 0.00000 1.00000 -0.00006 Z 0.00005 0.00006 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.30716 0.11895 0.08574 Rotational constants (GHZ): 6.40027 2.47847 1.78661 Zero-point vibrational energy 153533.3 (Joules/Mol) 36.69533 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.07 382.49 550.53 751.16 860.17 (Kelvin) 1002.73 1012.76 1095.37 1313.63 1405.75 1513.14 1562.74 1580.05 1724.93 1871.50 1990.81 2549.40 3040.29 3158.63 4661.87 4679.55 Zero-point correction= 0.058478 (Hartree/Particle) Thermal correction to Energy= 0.063631 Thermal correction to Enthalpy= 0.064575 Thermal correction to Gibbs Free Energy= 0.029328 Sum of electronic and zero-point Energies= -0.063346 Sum of electronic and thermal Energies= -0.058193 Sum of electronic and thermal Enthalpies= -0.057249 Sum of electronic and thermal Free Energies= -0.092497 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 39.929 18.001 74.185 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.658 Rotational 0.889 2.981 26.831 Vibrational 38.152 12.040 7.697 Vibration 1 0.620 1.896 2.601 Vibration 2 0.672 1.736 1.623 Vibration 3 0.752 1.507 1.029 Vibration 4 0.877 1.201 0.605 Vibration 5 0.956 1.036 0.453 Q Log10(Q) Ln(Q) Total Bot 0.323821D-13 -13.489696 -31.061172 Total V=0 0.255941D+14 13.408140 30.873382 Vib (Bot) 0.520889D-26 -26.283255 -60.519430 Vib (Bot) 1 0.129979D+01 0.113875 0.262206 Vib (Bot) 2 0.728503D+00 -0.137568 -0.316763 Vib (Bot) 3 0.471654D+00 -0.326376 -0.751509 Vib (Bot) 4 0.308584D+00 -0.510626 -1.175761 Vib (Bot) 5 0.250313D+00 -0.601517 -1.385044 Vib (V=0) 0.411700D+01 0.614581 1.415124 Vib (V=0) 1 0.189265D+01 0.277070 0.637976 Vib (V=0) 2 0.138358D+01 0.141005 0.324676 Vib (V=0) 3 0.118736D+01 0.074581 0.171729 Vib (V=0) 4 0.108756D+01 0.036452 0.083935 Vib (V=0) 5 0.105916D+01 0.024960 0.057473 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381326D+08 7.581297 17.456581 Rotational 0.163028D+06 5.212262 12.001677 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018634 -0.000109470 -0.000024434 2 6 0.000043638 0.000100660 0.000045760 3 8 -0.000143023 0.000040802 0.000017633 4 1 0.000009000 0.000029418 -0.000000626 5 1 -0.000008051 -0.000029329 -0.000001237 6 6 0.000025666 -0.000100392 -0.000086679 7 8 -0.000013839 -0.000072392 0.000029502 8 6 0.000075735 0.000071182 0.000028609 9 8 0.000029508 0.000069521 -0.000008528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143023 RMS 0.000058788 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000117946 RMS 0.000043310 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 --- 0.00916 0.01018 0.02073 0.02678 0.04407 Eigenvalues --- 0.05435 0.09036 0.09530 0.12223 0.16708 Eigenvalues --- 0.23832 0.29596 0.32987 0.36215 0.38106 Eigenvalues --- 0.39418 0.42051 0.51536 0.77584 1.19052 Eigenvalues --- 1.20342 Angle between quadratic step and forces= 49.19 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017528 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54856 0.00001 0.00000 0.00010 0.00010 2.54867 R2 2.06082 -0.00002 0.00000 -0.00006 -0.00006 2.06075 R3 2.82983 -0.00001 0.00000 -0.00008 -0.00008 2.82975 R4 2.06081 -0.00002 0.00000 -0.00006 -0.00006 2.06075 R5 2.82983 -0.00001 0.00000 -0.00008 -0.00008 2.82975 R6 2.66307 -0.00003 0.00000 0.00000 0.00000 2.66307 R7 2.66308 -0.00003 0.00000 -0.00001 -0.00001 2.66307 R8 2.29888 -0.00007 0.00000 -0.00002 -0.00002 2.29886 R9 2.29888 -0.00007 0.00000 -0.00002 -0.00002 2.29886 A1 2.27561 0.00000 0.00000 -0.00018 -0.00018 2.27542 A2 1.88470 -0.00004 0.00000 -0.00012 -0.00012 1.88458 A3 2.12288 0.00005 0.00000 0.00030 0.00030 2.12318 A4 2.27561 0.00000 0.00000 -0.00019 -0.00019 2.27542 A5 1.88469 -0.00004 0.00000 -0.00012 -0.00012 1.88458 A6 2.12288 0.00005 0.00000 0.00030 0.00030 2.12318 A7 1.87677 -0.00012 0.00000 -0.00036 -0.00036 1.87640 A8 1.88931 0.00010 0.00000 0.00030 0.00030 1.88961 A9 2.35089 -0.00002 0.00000 -0.00005 -0.00005 2.35084 A10 2.04299 -0.00008 0.00000 -0.00025 -0.00025 2.04274 A11 1.88931 0.00010 0.00000 0.00030 0.00030 1.88961 A12 2.35089 -0.00002 0.00000 -0.00005 -0.00005 2.35084 A13 2.04298 -0.00008 0.00000 -0.00025 -0.00025 2.04274 D1 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D2 -3.14150 -0.00001 0.00000 -0.00009 -0.00009 3.14159 D3 -3.14150 -0.00001 0.00000 -0.00009 -0.00009 3.14159 D4 0.00025 -0.00002 0.00000 -0.00025 -0.00025 0.00000 D5 -0.00012 0.00001 0.00000 0.00012 0.00012 0.00000 D6 -3.14154 0.00000 0.00000 -0.00005 -0.00005 -3.14159 D7 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D8 0.00020 -0.00001 0.00000 -0.00019 -0.00019 0.00000 D9 -0.00030 0.00002 0.00000 0.00030 0.00030 0.00000 D10 -3.14110 -0.00001 0.00000 -0.00049 -0.00049 -3.14159 D11 3.14143 0.00001 0.00000 0.00016 0.00016 -3.14159 D12 0.00064 -0.00002 0.00000 -0.00064 -0.00064 0.00000 D13 0.00022 -0.00001 0.00000 -0.00022 -0.00022 0.00000 D14 3.14118 0.00001 0.00000 0.00041 0.00041 3.14159 D15 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D16 3.14139 0.00001 0.00000 0.00021 0.00021 3.14159 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000433 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-1.207790D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3486 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4975 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0905 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4975 -DE/DX = 0.0 ! ! R6 R(3,6) 1.4092 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4092 -DE/DX = 0.0 ! ! R8 R(6,7) 1.2165 -DE/DX = -0.0001 ! ! R9 R(8,9) 1.2165 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 130.3827 -DE/DX = 0.0 ! ! A2 A(2,1,8) 107.9851 -DE/DX = 0.0 ! ! A3 A(4,1,8) 121.6321 -DE/DX = 0.0 ! ! A4 A(1,2,5) 130.3828 -DE/DX = 0.0 ! ! A5 A(1,2,6) 107.985 -DE/DX = 0.0 ! ! A6 A(5,2,6) 121.6322 -DE/DX = 0.0 ! ! A7 A(6,3,8) 107.5308 -DE/DX = -0.0001 ! ! A8 A(2,6,3) 108.2497 -DE/DX = 0.0001 ! ! A9 A(2,6,7) 134.6959 -DE/DX = 0.0 ! ! A10 A(3,6,7) 117.0544 -DE/DX = -0.0001 ! ! A11 A(1,8,3) 108.2495 -DE/DX = 0.0001 ! ! A12 A(1,8,9) 134.6962 -DE/DX = 0.0 ! ! A13 A(3,8,9) 117.0544 -DE/DX = -0.0001 ! ! D1 D(4,1,2,5) -0.004 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 180.0051 -DE/DX = 0.0 ! ! D3 D(8,1,2,5) 180.0053 -DE/DX = 0.0 ! ! D4 D(8,1,2,6) 0.0145 -DE/DX = 0.0 ! ! D5 D(2,1,8,3) -0.007 -DE/DX = 0.0 ! ! D6 D(2,1,8,9) -179.9972 -DE/DX = 0.0 ! ! D7 D(4,1,8,3) 180.0013 -DE/DX = 0.0 ! ! D8 D(4,1,8,9) 0.0112 -DE/DX = 0.0 ! ! D9 D(1,2,6,3) -0.0174 -DE/DX = 0.0 ! ! D10 D(1,2,6,7) -179.9718 -DE/DX = 0.0 ! ! D11 D(5,2,6,3) -180.0092 -DE/DX = 0.0 ! ! D12 D(5,2,6,7) 0.0364 -DE/DX = 0.0 ! ! D13 D(8,3,6,2) 0.0126 -DE/DX = 0.0 ! ! D14 D(8,3,6,7) 179.9762 -DE/DX = 0.0 ! ! D15 D(6,3,8,1) -0.004 -DE/DX = 0.0 ! ! 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BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 28 12:18:51 2016.