Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15436. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 16-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_oxole_op tmin_B3LYP_2.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-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 1.23445 0.38542 -0.25818 C 1.21462 1.74597 -0.00007 C 3.40335 1.07299 -0.0002 H 0.50319 -0.39314 -0.28172 H 0.48182 2.52342 0. H 3.8304 1.18535 -1.00495 H 4.11752 0.97073 0.82684 O 2.52748 -0.09354 0.00022 O 2.5278 2.23972 0.00013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.385 estimate D2E/DX2 ! ! R2 R(1,4) 1.0684 estimate D2E/DX2 ! ! R3 R(1,8) 1.4029 estimate D2E/DX2 ! ! R4 R(2,5) 1.0684 estimate D2E/DX2 ! ! R5 R(2,9) 1.4029 estimate D2E/DX2 ! ! R6 R(3,6) 1.0975 estimate D2E/DX2 ! ! R7 R(3,7) 1.0975 estimate D2E/DX2 ! ! R8 R(3,8) 1.4588 estimate D2E/DX2 ! ! R9 R(3,9) 1.4587 estimate D2E/DX2 ! ! A1 A(2,1,4) 135.2502 estimate D2E/DX2 ! ! A2 A(2,1,8) 108.3167 estimate D2E/DX2 ! ! A3 A(4,1,8) 112.7128 estimate D2E/DX2 ! ! A4 A(1,2,5) 136.4442 estimate D2E/DX2 ! ! A5 A(1,2,9) 109.4125 estimate D2E/DX2 ! ! A6 A(5,2,9) 112.7002 estimate D2E/DX2 ! ! A7 A(6,3,7) 116.501 estimate D2E/DX2 ! ! A8 A(6,3,8) 108.4068 estimate D2E/DX2 ! ! A9 A(6,3,9) 98.7355 estimate D2E/DX2 ! ! A10 A(7,3,8) 108.4205 estimate D2E/DX2 ! ! A11 A(7,3,9) 117.7065 estimate D2E/DX2 ! ! A12 A(8,3,9) 106.2139 estimate D2E/DX2 ! ! A13 A(1,8,3) 106.28 estimate D2E/DX2 ! ! A14 A(2,9,3) 106.2793 estimate D2E/DX2 ! ! D1 D(4,1,2,5) -20.6795 estimate D2E/DX2 ! ! D2 D(4,1,2,9) 174.6464 estimate D2E/DX2 ! ! D3 D(8,1,2,5) -176.4155 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 18.9104 estimate D2E/DX2 ! ! D5 D(2,1,8,3) -18.3293 estimate D2E/DX2 ! ! D6 D(4,1,8,3) 179.9488 estimate D2E/DX2 ! ! D7 D(1,2,9,3) -11.3779 estimate D2E/DX2 ! ! D8 D(5,2,9,3) -179.9919 estimate D2E/DX2 ! ! D9 D(6,3,8,1) -94.19 estimate D2E/DX2 ! ! D10 D(7,3,8,1) 138.4728 estimate D2E/DX2 ! ! D11 D(9,3,8,1) 11.0857 estimate D2E/DX2 ! ! D12 D(6,3,9,2) 112.1387 estimate D2E/DX2 ! ! D13 D(7,3,9,2) -121.6611 estimate D2E/DX2 ! ! D14 D(8,3,9,2) -0.0329 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 47 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.234454 0.385420 -0.258177 2 6 0 1.214622 1.745969 -0.000070 3 6 0 3.403348 1.072990 -0.000201 4 1 0 0.503193 -0.393141 -0.281717 5 1 0 0.481824 2.523416 0.000004 6 1 0 3.830398 1.185349 -1.004951 7 1 0 4.117524 0.970726 0.826835 8 8 0 2.527475 -0.093544 0.000216 9 8 0 2.527795 2.239725 0.000127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384957 0.000000 3 C 2.289849 2.289852 0.000000 4 H 1.068388 2.271838 3.261854 0.000000 5 H 2.281257 1.068371 3.261754 2.930210 0.000000 6 H 2.817177 2.857685 1.097506 3.752998 3.743435 7 H 3.135591 3.116346 1.097495 4.019006 4.038912 8 O 1.402882 2.259954 1.458751 2.065663 3.321621 9 O 2.275500 1.402932 1.458720 3.333232 2.065545 6 7 8 9 6 H 0.000000 7 H 1.866533 0.000000 8 O 2.084115 2.084281 0.000000 9 O 1.954141 2.195687 2.333269 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.019396 -0.661260 0.114951 2 6 0 0.983415 0.708652 -0.085428 3 6 0 -1.180489 -0.032882 0.019795 4 1 0 1.773076 -1.416537 0.060375 5 1 0 1.691811 1.508312 -0.097060 6 1 0 -1.547052 0.024672 1.052673 7 1 0 -1.941634 -0.123839 -0.765621 8 8 0 -0.272730 -1.170042 -0.084120 9 8 0 -0.341037 1.160084 0.015835 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6863693 8.2649669 4.3887271 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 174.8927118712 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.97D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.093737851 A.U. after 14 cycles NFock= 14 Conv=0.32D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17601 -19.17475 -10.29603 -10.24294 -10.23973 Alpha occ. eigenvalues -- -1.09170 -1.00333 -0.76105 -0.64127 -0.61485 Alpha occ. eigenvalues -- -0.53284 -0.50071 -0.44976 -0.43681 -0.38859 Alpha occ. eigenvalues -- -0.35704 -0.34469 -0.33815 -0.19043 Alpha virt. eigenvalues -- 0.01649 0.10048 0.11621 0.12675 0.14034 Alpha virt. eigenvalues -- 0.15575 0.16958 0.18543 0.30998 0.36456 Alpha virt. eigenvalues -- 0.48935 0.51903 0.52394 0.53134 0.58372 Alpha virt. eigenvalues -- 0.58816 0.61565 0.65962 0.73406 0.79918 Alpha virt. eigenvalues -- 0.81840 0.85603 0.87830 0.89857 0.95621 Alpha virt. eigenvalues -- 0.96751 1.00099 1.04219 1.07830 1.16388 Alpha virt. eigenvalues -- 1.21707 1.32153 1.38607 1.41602 1.43623 Alpha virt. eigenvalues -- 1.53552 1.56702 1.65623 1.71568 1.85333 Alpha virt. eigenvalues -- 1.89792 1.91032 1.94230 1.97747 2.06655 Alpha virt. eigenvalues -- 2.11170 2.12148 2.24343 2.25328 2.34995 Alpha virt. eigenvalues -- 2.38814 2.45992 2.54034 2.67019 2.68332 Alpha virt. eigenvalues -- 2.73145 2.82844 2.83926 3.04450 3.89546 Alpha virt. eigenvalues -- 3.92424 4.12061 4.29704 4.34675 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.871980 0.597947 -0.053906 0.370387 -0.038516 0.001556 2 C 0.597947 4.852377 -0.054122 -0.037350 0.369888 0.012007 3 C -0.053906 -0.054122 4.674435 0.006169 0.006537 0.368968 4 H 0.370387 -0.037350 0.006169 0.532245 0.000359 -0.000402 5 H -0.038516 0.369888 0.006537 0.000359 0.531271 -0.000119 6 H 0.001556 0.012007 0.368968 -0.000402 -0.000119 0.633835 7 H 0.007056 0.000039 0.356563 -0.000055 -0.000175 -0.059038 8 O 0.243078 -0.047497 0.253377 -0.037537 0.002783 -0.040606 9 O -0.043314 0.241750 0.234722 0.002726 -0.038061 -0.066444 7 8 9 1 C 0.007056 0.243078 -0.043314 2 C 0.000039 -0.047497 0.241750 3 C 0.356563 0.253377 0.234722 4 H -0.000055 -0.037537 0.002726 5 H -0.000175 0.002783 -0.038061 6 H -0.059038 -0.040606 -0.066444 7 H 0.593062 -0.038720 -0.023686 8 O -0.038720 8.182652 -0.039463 9 O -0.023686 -0.039463 8.214341 Mulliken charges: 1 1 C 0.043732 2 C 0.064960 3 C 0.207257 4 H 0.163457 5 H 0.166034 6 H 0.150243 7 H 0.164956 8 O -0.478068 9 O -0.482570 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.207189 2 C 0.230994 3 C 0.522456 8 O -0.478068 9 O -0.482570 Electronic spatial extent (au): = 303.6420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3695 Y= 0.0503 Z= 0.0031 Tot= 0.3729 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1682 YY= -30.8273 ZZ= -29.5042 XY= 0.2790 XZ= 0.1418 YZ= -0.3009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6651 YY= -2.9941 ZZ= -1.6709 XY= 0.2790 XZ= 0.1418 YZ= -0.3009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.2631 YYY= 0.5574 ZZZ= -0.2247 XYY= 6.7502 XXY= -0.4407 XXZ= -1.1998 XZZ= -3.8765 YZZ= 0.0175 YYZ= -0.0275 XYZ= -0.4935 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -169.5791 YYYY= -159.7843 ZZZZ= -34.8646 XXXY= -0.2068 XXXZ= 2.4094 YYYX= 0.6403 YYYZ= -0.2255 ZZZX= -0.2689 ZZZY= 0.6563 XXYY= -47.8539 XXZZ= -37.0873 YYZZ= -33.3129 XXYZ= 0.3051 YYXZ= -0.2958 ZZXY= 0.0064 N-N= 1.748927118712D+02 E-N=-9.746950994803D+02 KE= 2.645493025024D+02 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 0.016243264 0.048084189 0.033586674 2 6 0.022826484 -0.043327414 -0.027336389 3 6 -0.034906263 -0.004000764 -0.031060377 4 1 -0.009995384 -0.001188916 -0.001619063 5 1 -0.009971161 0.001019483 -0.001912625 6 1 0.017487053 -0.010411640 0.005648352 7 1 -0.003723641 0.007445808 -0.001148522 8 8 0.008281956 0.011631116 -0.007659306 9 8 -0.006242310 -0.009251862 0.031501257 ------------------------------------------------------------------- Cartesian Forces: Max 0.048084189 RMS 0.020324235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047687805 RMS 0.011399646 Search for a local minimum. Step number 1 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01081 0.01989 0.02235 0.02416 0.07357 Eigenvalues --- 0.10220 0.11039 0.11992 0.14948 0.15610 Eigenvalues --- 0.22404 0.23009 0.33959 0.33961 0.34891 Eigenvalues --- 0.36195 0.37435 0.37437 0.42813 0.44336 Eigenvalues --- 0.46522 RFO step: Lambda=-2.44215224D-02 EMin= 1.08089437D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06482293 RMS(Int)= 0.00538301 Iteration 2 RMS(Cart)= 0.00397547 RMS(Int)= 0.00315631 Iteration 3 RMS(Cart)= 0.00000932 RMS(Int)= 0.00315630 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00315630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61719 -0.04769 0.00000 -0.09761 -0.09901 2.51817 R2 2.01896 0.00774 0.00000 0.01942 0.01942 2.03838 R3 2.65106 -0.00754 0.00000 -0.01687 -0.01646 2.63460 R4 2.01893 0.00758 0.00000 0.01901 0.01901 2.03794 R5 2.65116 -0.01314 0.00000 -0.02821 -0.02980 2.62136 R6 2.07399 0.00057 0.00000 0.00156 0.00156 2.07555 R7 2.07396 -0.00398 0.00000 -0.01094 -0.01094 2.06302 R8 2.75664 -0.01939 0.00000 -0.04637 -0.04435 2.71229 R9 2.75658 -0.00923 0.00000 -0.01988 -0.01945 2.73713 A1 2.36056 -0.00933 0.00000 -0.03208 -0.03394 2.32662 A2 1.89048 0.00752 0.00000 0.04319 0.03740 1.92788 A3 1.96721 0.00283 0.00000 0.03480 0.03494 2.00215 A4 2.38140 -0.00828 0.00000 -0.03569 -0.03569 2.34571 A5 1.90961 0.00608 0.00000 0.02903 0.02167 1.93128 A6 1.96699 0.00326 0.00000 0.03292 0.03378 2.00077 A7 2.03333 -0.00864 0.00000 -0.06131 -0.05913 1.97420 A8 1.89206 0.00524 0.00000 0.04948 0.04404 1.93610 A9 1.72326 0.01818 0.00000 0.15882 0.15713 1.88039 A10 1.89229 -0.00130 0.00000 -0.03326 -0.03456 1.85773 A11 2.05437 -0.01050 0.00000 -0.10414 -0.10524 1.94912 A12 1.85378 -0.00065 0.00000 0.01477 0.01001 1.86380 A13 1.85494 -0.00622 0.00000 -0.01713 -0.01919 1.83574 A14 1.85492 -0.00503 0.00000 -0.00928 -0.01480 1.84012 D1 -0.36093 0.00509 0.00000 0.10082 0.09867 -0.26225 D2 3.04816 -0.00159 0.00000 -0.04432 -0.04735 3.00080 D3 -3.07903 0.00002 0.00000 -0.05618 -0.05897 -3.13801 D4 0.33005 -0.00666 0.00000 -0.20132 -0.20500 0.12505 D5 -0.31991 0.00038 0.00000 0.11216 0.11289 -0.20702 D6 3.14070 0.00017 0.00000 0.01261 0.00592 -3.13656 D7 -0.19858 0.01095 0.00000 0.20966 0.21044 0.01186 D8 -3.14145 0.00808 0.00000 0.11334 0.10710 -3.03435 D9 -1.64393 -0.01798 0.00000 -0.19304 -0.19353 -1.83746 D10 2.41681 -0.00982 0.00000 -0.12729 -0.12550 2.29130 D11 0.19348 0.00424 0.00000 0.01125 0.01347 0.20695 D12 1.95719 0.00085 0.00000 -0.02005 -0.01392 1.94327 D13 -2.12339 -0.00226 0.00000 -0.03640 -0.03843 -2.16182 D14 -0.00058 -0.01147 0.00000 -0.13749 -0.13705 -0.13763 Item Value Threshold Converged? Maximum Force 0.047688 0.000450 NO RMS Force 0.011400 0.000300 NO Maximum Displacement 0.177365 0.001800 NO RMS Displacement 0.064855 0.001200 NO Predicted change in Energy=-1.548058D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.248108 0.408090 -0.204916 2 6 0 1.227948 1.728150 -0.023937 3 6 0 3.388283 1.077346 -0.051747 4 1 0 0.478744 -0.347666 -0.225646 5 1 0 0.455633 2.480606 -0.042723 6 1 0 3.924256 1.180488 -1.004861 7 1 0 4.055442 0.967741 0.805402 8 8 0 2.544658 -0.083791 -0.060954 9 8 0 2.517563 2.225944 0.091447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332561 0.000000 3 C 2.247602 2.256406 0.000000 4 H 1.078664 2.216079 3.244428 0.000000 5 H 2.224780 1.078431 3.251101 2.834275 0.000000 6 H 2.897979 2.920997 1.098332 3.848894 3.827187 7 H 3.035635 3.043148 1.091705 3.947927 3.995836 8 O 1.394172 2.240140 1.435280 2.089199 3.307641 9 O 2.236950 1.387163 1.448425 3.298606 2.081925 6 7 8 9 6 H 0.000000 7 H 1.827437 0.000000 8 O 2.095866 2.034395 0.000000 9 O 2.067282 2.111369 2.314917 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.941717 -0.727539 0.063975 2 6 0 1.034206 0.599367 -0.016566 3 6 0 -1.158758 0.072148 0.049132 4 1 0 1.664782 -1.525069 -0.004144 5 1 0 1.850288 1.302945 0.028172 6 1 0 -1.652928 0.130496 1.028277 7 1 0 -1.861717 0.068179 -0.786124 8 8 0 -0.386257 -1.132173 -0.064366 9 8 0 -0.226670 1.177122 -0.041312 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8576663 8.5044590 4.4820532 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 176.8716704702 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.36D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_oxole_optmin_B3LYP_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998915 -0.001199 0.004991 0.046294 Ang= -5.34 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.108270257 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0089 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 0.000976015 -0.002474534 0.012583729 2 6 0.005415602 0.000336991 -0.009333016 3 6 -0.016743252 -0.000634611 0.001246130 4 1 -0.001889640 0.002092115 -0.003295053 5 1 -0.002572446 -0.002630268 0.000681804 6 1 0.002750533 -0.001967968 0.000373658 7 1 0.004190370 0.006086932 -0.000282981 8 8 0.000343508 0.004429766 -0.007506653 9 8 0.007529309 -0.005238423 0.005532382 ------------------------------------------------------------------- Cartesian Forces: Max 0.016743252 RMS 0.005624579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008512368 RMS 0.002842887 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.45D-02 DEPred=-1.55D-02 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 5.14D-01 DXNew= 5.0454D-01 1.5408D+00 Trust test= 9.39D-01 RLast= 5.14D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01091 0.02069 0.02154 0.02217 0.09008 Eigenvalues --- 0.09508 0.11200 0.11755 0.15165 0.15838 Eigenvalues --- 0.22516 0.23247 0.33945 0.34024 0.34493 Eigenvalues --- 0.36341 0.37436 0.37546 0.41984 0.43358 Eigenvalues --- 0.46105 RFO step: Lambda=-2.84015101D-03 EMin= 1.09059456D-02 Quartic linear search produced a step of 0.19380. Iteration 1 RMS(Cart)= 0.03123824 RMS(Int)= 0.00232841 Iteration 2 RMS(Cart)= 0.00131936 RMS(Int)= 0.00193325 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00193325 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00193325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51817 -0.00308 -0.01919 0.00645 -0.01291 2.50526 R2 2.03838 -0.00005 0.00376 -0.00291 0.00085 2.03923 R3 2.63460 -0.00307 -0.00319 -0.00483 -0.00757 2.62703 R4 2.03794 0.00000 0.00368 -0.00270 0.00099 2.03893 R5 2.62136 0.00014 -0.00578 0.00412 -0.00221 2.61915 R6 2.07555 0.00083 0.00030 0.00266 0.00297 2.07851 R7 2.06302 0.00173 -0.00212 0.00754 0.00542 2.06845 R8 2.71229 -0.00259 -0.00860 -0.00218 -0.01021 2.70207 R9 2.73713 -0.00851 -0.00377 -0.02512 -0.02919 2.70793 A1 2.32662 -0.00124 -0.00658 0.00339 -0.00725 2.31937 A2 1.92788 -0.00149 0.00725 -0.00258 -0.00055 1.92733 A3 2.00215 0.00345 0.00677 0.02813 0.03130 2.03345 A4 2.34571 -0.00423 -0.00692 -0.02156 -0.02923 2.31648 A5 1.93128 0.00165 0.00420 0.00915 0.00985 1.94112 A6 2.00077 0.00272 0.00655 0.01877 0.02465 2.02542 A7 1.97420 -0.00314 -0.01146 -0.02752 -0.03870 1.93550 A8 1.93610 -0.00155 0.00854 -0.02433 -0.01701 1.91909 A9 1.88039 0.00111 0.03045 -0.01621 0.01412 1.89451 A10 1.85773 0.00528 -0.00670 0.06955 0.06329 1.92102 A11 1.94912 -0.00433 -0.02040 -0.01613 -0.03728 1.91185 A12 1.86380 0.00292 0.00194 0.01708 0.01705 1.88084 A13 1.83574 -0.00048 -0.00372 0.00029 -0.00429 1.83146 A14 1.84012 -0.00221 -0.00287 -0.01007 -0.01542 1.82469 D1 -0.26225 0.00326 0.01912 0.12406 0.14154 -0.12071 D2 3.00080 0.00150 -0.00918 0.05124 0.04022 3.04102 D3 -3.13801 -0.00077 -0.01143 -0.02234 -0.03543 3.10975 D4 0.12505 -0.00254 -0.03973 -0.09516 -0.13675 -0.01170 D5 -0.20702 0.00249 0.02188 0.08181 0.10404 -0.10297 D6 -3.13656 -0.00011 0.00115 -0.03184 -0.03527 3.11135 D7 0.01186 0.00170 0.04078 0.06736 0.10876 0.12062 D8 -3.03435 0.00083 0.02076 0.01313 0.02984 -3.00451 D9 -1.83746 -0.00294 -0.03751 -0.01248 -0.04967 -1.88713 D10 2.29130 -0.00158 -0.02432 -0.00930 -0.03246 2.25884 D11 0.20695 -0.00074 0.00261 -0.03492 -0.03209 0.17486 D12 1.94327 -0.00011 -0.00270 -0.04492 -0.04623 1.89704 D13 -2.16182 -0.00619 -0.00745 -0.10193 -0.10869 -2.27051 D14 -0.13763 -0.00043 -0.02656 -0.01700 -0.04308 -0.18071 Item Value Threshold Converged? Maximum Force 0.008512 0.000450 NO RMS Force 0.002843 0.000300 NO Maximum Displacement 0.089246 0.001800 NO RMS Displacement 0.031282 0.001200 NO Predicted change in Energy=-2.038272D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.245243 0.403620 -0.163727 2 6 0 1.244133 1.723742 -0.041941 3 6 0 3.376400 1.071393 -0.045730 4 1 0 0.455241 -0.328076 -0.234493 5 1 0 0.457064 2.461100 -0.073015 6 1 0 3.911648 1.183941 -0.999996 7 1 0 4.079468 0.998845 0.790049 8 8 0 2.542762 -0.089566 -0.087756 9 8 0 2.528676 2.211910 0.138674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325729 0.000000 3 C 2.236442 2.229828 0.000000 4 H 1.079115 2.206668 3.244581 0.000000 5 H 2.205149 1.078953 3.233350 2.793847 0.000000 6 H 2.901373 2.885289 1.099901 3.849537 3.797971 7 H 3.049067 3.042500 1.094575 3.993172 4.000610 8 O 1.390165 2.230835 1.429876 2.106219 3.294883 9 O 2.237982 1.385995 1.432976 3.299987 2.097257 6 7 8 9 6 H 0.000000 7 H 1.807397 0.000000 8 O 2.080349 2.077654 0.000000 9 O 2.065406 2.073830 2.312632 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.006614 -0.636516 0.019175 2 6 0 0.962952 0.688493 0.018267 3 6 0 -1.146635 -0.033078 0.051599 4 1 0 1.820438 -1.344559 -0.010079 5 1 0 1.728303 1.446199 0.083527 6 1 0 -1.641881 -0.024749 1.033661 7 1 0 -1.883827 -0.053975 -0.757231 8 8 0 -0.277730 -1.164355 -0.047193 9 8 0 -0.342347 1.147317 -0.063323 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9288539 8.5583277 4.5101873 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.4745327308 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_oxole_optmin_B3LYP_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998907 -0.001264 -0.001131 -0.046701 Ang= -5.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110061943 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0087 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 0.001547836 -0.004078651 0.000922595 2 6 -0.002731103 0.006547767 -0.000829840 3 6 -0.001623733 0.002614485 -0.001124182 4 1 0.000327392 0.000879282 -0.002034149 5 1 -0.000730451 -0.001068356 0.001695207 6 1 0.001420171 -0.001837431 -0.000843975 7 1 0.000485513 -0.000633933 0.000268008 8 8 0.000619086 -0.000009130 0.002173116 9 8 0.000685289 -0.002414033 -0.000226781 ------------------------------------------------------------------- Cartesian Forces: Max 0.006547767 RMS 0.002013610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003525093 RMS 0.001180553 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.79D-03 DEPred=-2.04D-03 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 8.4853D-01 9.4153D-01 Trust test= 8.79D-01 RLast= 3.14D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01078 0.01851 0.02048 0.02875 0.08551 Eigenvalues --- 0.08982 0.10917 0.12620 0.15231 0.15988 Eigenvalues --- 0.22954 0.23866 0.33721 0.34006 0.34315 Eigenvalues --- 0.36566 0.37440 0.37493 0.42558 0.43349 Eigenvalues --- 0.46230 RFO step: Lambda=-5.32281911D-04 EMin= 1.07818076D-02 Quartic linear search produced a step of -0.04224. Iteration 1 RMS(Cart)= 0.02006669 RMS(Int)= 0.00034035 Iteration 2 RMS(Cart)= 0.00035747 RMS(Int)= 0.00003941 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00003941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50526 0.00353 0.00055 0.00361 0.00417 2.50943 R2 2.03923 -0.00070 -0.00004 -0.00132 -0.00135 2.03788 R3 2.62703 0.00007 0.00032 -0.00157 -0.00127 2.62576 R4 2.03893 -0.00025 -0.00004 -0.00014 -0.00018 2.03875 R5 2.61915 0.00078 0.00009 0.00127 0.00140 2.62055 R6 2.07851 0.00124 -0.00013 0.00403 0.00390 2.08241 R7 2.06845 0.00056 -0.00023 0.00236 0.00213 2.07058 R8 2.70207 -0.00073 0.00043 -0.00532 -0.00491 2.69716 R9 2.70793 0.00031 0.00123 -0.00502 -0.00379 2.70415 A1 2.31937 -0.00075 0.00031 -0.00654 -0.00616 2.31321 A2 1.92733 0.00078 0.00002 0.00355 0.00358 1.93091 A3 2.03345 -0.00004 -0.00132 0.00556 0.00430 2.03776 A4 2.31648 0.00024 0.00123 -0.00742 -0.00618 2.31031 A5 1.94112 -0.00256 -0.00042 -0.00794 -0.00833 1.93280 A6 2.02542 0.00231 -0.00104 0.01569 0.01465 2.04008 A7 1.93550 -0.00051 0.00163 -0.01264 -0.01102 1.92448 A8 1.91909 -0.00115 0.00072 -0.00895 -0.00828 1.91081 A9 1.89451 0.00239 -0.00060 0.02708 0.02649 1.92100 A10 1.92102 -0.00071 -0.00267 0.00315 0.00046 1.92148 A11 1.91185 0.00015 0.00157 -0.00853 -0.00689 1.90495 A12 1.88084 -0.00011 -0.00072 0.00056 -0.00022 1.88062 A13 1.83146 0.00020 0.00018 -0.00336 -0.00330 1.82816 A14 1.82469 0.00158 0.00065 0.00289 0.00356 1.82825 D1 -0.12071 0.00112 -0.00598 0.07759 0.07159 -0.04912 D2 3.04102 0.00110 -0.00170 0.05602 0.05430 3.09532 D3 3.10975 0.00118 0.00150 0.03947 0.04097 -3.13246 D4 -0.01170 0.00116 0.00578 0.01790 0.02368 0.01198 D5 -0.10297 -0.00124 -0.00439 -0.02657 -0.03099 -0.13396 D6 3.11135 -0.00114 0.00149 -0.05709 -0.05566 3.05569 D7 0.12062 -0.00055 -0.00459 -0.00096 -0.00553 0.11509 D8 -3.00451 -0.00055 -0.00126 -0.01835 -0.01963 -3.02414 D9 -1.88713 -0.00132 0.00210 -0.00237 -0.00023 -1.88736 D10 2.25884 0.00055 0.00137 0.01733 0.01862 2.27747 D11 0.17486 0.00085 0.00136 0.02550 0.02682 0.20169 D12 1.89704 -0.00050 0.00195 -0.01158 -0.00958 1.88746 D13 -2.27051 0.00044 0.00459 -0.01547 -0.01092 -2.28143 D14 -0.18071 -0.00039 0.00182 -0.01621 -0.01441 -0.19512 Item Value Threshold Converged? Maximum Force 0.003525 0.000450 NO RMS Force 0.001181 0.000300 NO Maximum Displacement 0.066638 0.001800 NO RMS Displacement 0.020102 0.001200 NO Predicted change in Energy=-2.738532D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.248781 0.406220 -0.160725 2 6 0 1.241257 1.728483 -0.038357 3 6 0 3.374746 1.073208 -0.047654 4 1 0 0.459407 -0.320379 -0.269756 5 1 0 0.444193 2.455419 -0.052204 6 1 0 3.913392 1.151591 -1.005800 7 1 0 4.085904 1.016623 0.783980 8 8 0 2.543948 -0.087259 -0.062196 9 8 0 2.529007 2.213001 0.134776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327935 0.000000 3 C 2.231005 2.231871 0.000000 4 H 1.078399 2.205147 3.238921 0.000000 5 H 2.204168 1.078859 3.240164 2.784352 0.000000 6 H 2.893075 2.899838 1.101966 3.826025 3.826834 7 H 3.051937 3.045488 1.095702 4.006171 4.003922 8 O 1.389491 2.234836 1.427277 2.107780 3.297618 9 O 2.234000 1.386735 1.430973 3.296196 2.107172 6 7 8 9 6 H 0.000000 7 H 1.803133 0.000000 8 O 2.073769 2.076583 0.000000 9 O 2.084233 2.068022 2.308727 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979998 -0.671235 0.023696 2 6 0 0.989956 0.656639 0.015746 3 6 0 -1.144984 0.007452 0.058581 4 1 0 1.769076 -1.406181 0.036128 5 1 0 1.791047 1.377994 0.058611 6 1 0 -1.642533 0.003774 1.041820 7 1 0 -1.890692 0.024500 -0.744034 8 8 0 -0.320964 -1.151647 -0.062252 9 8 0 -0.301125 1.156994 -0.060331 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9215459 8.5742743 4.5148171 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.5199023788 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_oxole_optmin_B3LYP_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999838 -0.001229 -0.000189 0.017971 Ang= -2.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110326831 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0088 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 0.000031033 -0.001864143 0.001151866 2 6 -0.000953277 0.001432366 -0.001954279 3 6 0.001363483 0.001081520 0.001041405 4 1 0.000157148 0.000030368 -0.000471518 5 1 0.000336889 -0.000122897 0.000658139 6 1 -0.000545933 0.000949845 -0.000607242 7 1 -0.000019113 -0.000961462 -0.000068941 8 8 -0.001011300 -0.000395111 0.000553637 9 8 0.000641071 -0.000150487 -0.000303068 ------------------------------------------------------------------- Cartesian Forces: Max 0.001954279 RMS 0.000882226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001348173 RMS 0.000526856 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -2.65D-04 DEPred=-2.74D-04 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 1.4270D+00 3.9920D-01 Trust test= 9.67D-01 RLast= 1.33D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00924 0.01535 0.02067 0.03061 0.08926 Eigenvalues --- 0.09793 0.12225 0.13705 0.15216 0.16034 Eigenvalues --- 0.23104 0.23560 0.33575 0.34019 0.34418 Eigenvalues --- 0.36835 0.37416 0.37503 0.42201 0.42983 Eigenvalues --- 0.45832 RFO step: Lambda=-1.11003490D-04 EMin= 9.24428546D-03 Quartic linear search produced a step of -0.01812. Iteration 1 RMS(Cart)= 0.00818906 RMS(Int)= 0.00009372 Iteration 2 RMS(Cart)= 0.00007958 RMS(Int)= 0.00005442 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50943 0.00135 -0.00008 0.00463 0.00459 2.51403 R2 2.03788 -0.00009 0.00002 -0.00068 -0.00065 2.03723 R3 2.62576 -0.00036 0.00002 -0.00085 -0.00081 2.62495 R4 2.03875 -0.00034 0.00000 -0.00106 -0.00106 2.03769 R5 2.62055 0.00073 -0.00003 0.00215 0.00213 2.62268 R6 2.08241 0.00033 -0.00007 0.00183 0.00176 2.08417 R7 2.07058 -0.00001 -0.00004 0.00050 0.00046 2.07103 R8 2.69716 0.00108 0.00009 0.00195 0.00201 2.69918 R9 2.70415 -0.00028 0.00007 -0.00161 -0.00158 2.70257 A1 2.31321 0.00023 0.00011 0.00039 0.00040 2.31360 A2 1.93091 -0.00024 -0.00006 -0.00027 -0.00037 1.93054 A3 2.03776 0.00003 -0.00008 0.00105 0.00087 2.03863 A4 2.31031 0.00033 0.00011 0.00089 0.00083 2.31114 A5 1.93280 -0.00019 0.00015 -0.00297 -0.00294 1.92986 A6 2.04008 -0.00013 -0.00027 0.00216 0.00172 2.04180 A7 1.92448 0.00041 0.00020 0.00210 0.00231 1.92679 A8 1.91081 0.00056 0.00015 0.00141 0.00157 1.91239 A9 1.92100 -0.00111 -0.00048 -0.00466 -0.00512 1.91588 A10 1.92148 -0.00075 -0.00001 -0.00500 -0.00499 1.91649 A11 1.90495 0.00101 0.00012 0.00816 0.00830 1.91326 A12 1.88062 -0.00014 0.00000 -0.00213 -0.00220 1.87842 A13 1.82816 0.00038 0.00006 0.00061 0.00066 1.82882 A14 1.82825 0.00021 -0.00006 0.00084 0.00072 1.82897 D1 -0.04912 0.00069 -0.00130 0.04510 0.04380 -0.00532 D2 3.09532 0.00002 -0.00098 0.01027 0.00930 3.10462 D3 -3.13246 0.00014 -0.00074 0.01915 0.01841 -3.11405 D4 0.01198 -0.00052 -0.00043 -0.01568 -0.01609 -0.00411 D5 -0.13396 0.00045 0.00056 0.00151 0.00209 -0.13188 D6 3.05569 -0.00001 0.00101 -0.01988 -0.01886 3.03684 D7 0.11509 0.00042 0.00010 0.02289 0.02299 0.13808 D8 -3.02414 -0.00014 0.00036 -0.00596 -0.00559 -3.02973 D9 -1.88736 0.00095 0.00000 0.01867 0.01868 -1.86868 D10 2.27747 0.00056 -0.00034 0.01834 0.01799 2.29546 D11 0.20169 -0.00015 -0.00049 0.01261 0.01212 0.21380 D12 1.88746 -0.00013 0.00017 -0.02358 -0.02341 1.86404 D13 -2.28143 0.00032 0.00020 -0.01871 -0.01850 -2.29993 D14 -0.19512 -0.00009 0.00026 -0.02134 -0.02109 -0.21621 Item Value Threshold Converged? Maximum Force 0.001348 0.000450 NO RMS Force 0.000527 0.000300 NO Maximum Displacement 0.022768 0.001800 NO RMS Displacement 0.008192 0.001200 NO Predicted change in Energy=-5.590725D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.248770 0.404807 -0.155478 2 6 0 1.241285 1.730751 -0.047370 3 6 0 3.375250 1.074103 -0.044465 4 1 0 0.461287 -0.321276 -0.277442 5 1 0 0.443984 2.456683 -0.055337 6 1 0 3.902322 1.155760 -1.009817 7 1 0 4.095027 1.011324 0.779594 8 8 0 2.543541 -0.087099 -0.050147 9 8 0 2.529169 2.211854 0.142527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330365 0.000000 3 C 2.232084 2.232711 0.000000 4 H 1.078054 2.207294 3.239219 0.000000 5 H 2.206332 1.078299 3.240982 2.786878 0.000000 6 H 2.887069 2.887566 1.102896 3.815591 3.816220 7 H 3.056698 3.057006 1.095944 4.012134 4.014509 8 O 1.389064 2.236170 1.428343 2.107672 3.298331 9 O 2.234648 1.387864 1.430138 3.296857 2.108812 6 7 8 9 6 H 0.000000 7 H 1.805544 0.000000 8 O 2.076524 2.074154 0.000000 9 O 2.080572 2.073412 2.307058 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980403 -0.671933 0.020597 2 6 0 0.990222 0.658394 0.022593 3 6 0 -1.145224 0.007840 0.063225 4 1 0 1.768635 -1.406960 0.045640 5 1 0 1.791026 1.379815 0.054118 6 1 0 -1.627256 0.009883 1.055203 7 1 0 -1.902176 0.014961 -0.729281 8 8 0 -0.320504 -1.151212 -0.065604 9 8 0 -0.302326 1.155773 -0.067418 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9124697 8.5713537 4.5145700 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.4679251494 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_oxole_optmin_B3LYP_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000439 -0.000701 -0.000241 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110391942 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0088 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 0.000517608 0.001281558 -0.000271152 2 6 0.000039441 -0.001965114 -0.000301670 3 6 0.000417706 0.000440609 0.000235798 4 1 -0.000051468 -0.000173646 -0.000122501 5 1 0.000202928 0.000227147 0.000202603 6 1 -0.000481739 0.000318446 -0.000125762 7 1 -0.000381327 -0.000063058 -0.000258380 8 8 -0.000767867 -0.000414142 0.000678649 9 8 0.000504717 0.000348200 -0.000037585 ------------------------------------------------------------------- Cartesian Forces: Max 0.001965114 RMS 0.000567922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001128666 RMS 0.000331103 Search for a local minimum. Step number 5 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -6.51D-05 DEPred=-5.59D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 7.66D-02 DXNew= 1.4270D+00 2.2970D-01 Trust test= 1.16D+00 RLast= 7.66D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00533 0.01744 0.02055 0.03412 0.08960 Eigenvalues --- 0.09540 0.12194 0.13205 0.15370 0.16048 Eigenvalues --- 0.23131 0.25176 0.33575 0.34127 0.34408 Eigenvalues --- 0.36609 0.37447 0.37555 0.42248 0.44822 Eigenvalues --- 0.51068 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-9.33120538D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20649 -0.20649 Iteration 1 RMS(Cart)= 0.01041494 RMS(Int)= 0.00009880 Iteration 2 RMS(Cart)= 0.00011349 RMS(Int)= 0.00004164 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51403 -0.00113 0.00095 -0.00239 -0.00141 2.51262 R2 2.03723 0.00017 -0.00013 0.00043 0.00029 2.03752 R3 2.62495 -0.00055 -0.00017 -0.00198 -0.00213 2.62282 R4 2.03769 0.00000 -0.00022 -0.00008 -0.00030 2.03739 R5 2.62268 0.00013 0.00044 0.00070 0.00116 2.62384 R6 2.08417 -0.00010 0.00036 0.00035 0.00071 2.08488 R7 2.07103 -0.00044 0.00009 -0.00128 -0.00119 2.06985 R8 2.69918 0.00044 0.00042 0.00100 0.00138 2.70056 R9 2.70257 -0.00057 -0.00033 -0.00283 -0.00318 2.69939 A1 2.31360 0.00005 0.00008 -0.00004 0.00003 2.31363 A2 1.93054 0.00009 -0.00008 -0.00035 -0.00046 1.93007 A3 2.03863 -0.00014 0.00018 0.00044 0.00060 2.03922 A4 2.31114 0.00008 0.00017 0.00044 0.00054 2.31168 A5 1.92986 0.00050 -0.00061 0.00079 0.00009 1.92995 A6 2.04180 -0.00058 0.00036 -0.00151 -0.00123 2.04057 A7 1.92679 0.00031 0.00048 0.00216 0.00264 1.92943 A8 1.91239 0.00007 0.00033 0.00045 0.00080 1.91318 A9 1.91588 -0.00040 -0.00106 -0.00190 -0.00293 1.91295 A10 1.91649 -0.00012 -0.00103 -0.00087 -0.00187 1.91462 A11 1.91326 -0.00004 0.00171 0.00029 0.00203 1.91528 A12 1.87842 0.00018 -0.00045 -0.00020 -0.00077 1.87765 A13 1.82882 -0.00028 0.00014 -0.00271 -0.00268 1.82614 A14 1.82897 -0.00052 0.00015 -0.00315 -0.00310 1.82588 D1 -0.00532 0.00006 0.00905 0.01864 0.02769 0.02237 D2 3.10462 0.00004 0.00192 0.00694 0.00887 3.11349 D3 -3.11405 0.00016 0.00380 0.01660 0.02041 -3.09364 D4 -0.00411 0.00013 -0.00332 0.00490 0.00159 -0.00252 D5 -0.13188 -0.00016 0.00043 -0.01709 -0.01663 -0.14851 D6 3.03684 -0.00008 -0.00389 -0.01876 -0.02263 3.01420 D7 0.13808 -0.00001 0.00475 0.00965 0.01439 0.15247 D8 -3.02973 -0.00002 -0.00115 -0.00001 -0.00115 -3.03088 D9 -1.86868 0.00052 0.00386 0.02504 0.02892 -1.83976 D10 2.29546 0.00017 0.00372 0.02263 0.02633 2.32179 D11 0.21380 0.00018 0.00250 0.02289 0.02540 0.23920 D12 1.86404 -0.00008 -0.00483 -0.02065 -0.02549 1.83856 D13 -2.29993 0.00002 -0.00382 -0.01899 -0.02279 -2.32272 D14 -0.21621 -0.00005 -0.00436 -0.02000 -0.02434 -0.24056 Item Value Threshold Converged? Maximum Force 0.001129 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.036321 0.001800 NO RMS Displacement 0.010435 0.001200 NO Predicted change in Energy=-2.386088D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.250451 0.404792 -0.155325 2 6 0 1.243457 1.730364 -0.051896 3 6 0 3.373927 1.074428 -0.041274 4 1 0 0.464083 -0.320266 -0.291165 5 1 0 0.446485 2.456451 -0.056868 6 1 0 3.885986 1.154752 -1.015210 7 1 0 4.103949 1.013193 0.772995 8 8 0 2.542138 -0.087584 -0.030927 9 8 0 2.530159 2.210778 0.151736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329620 0.000000 3 C 2.229477 2.229185 0.000000 4 H 1.078210 2.206753 3.236481 0.000000 5 H 2.205757 1.078143 3.237306 2.786640 0.000000 6 H 2.871913 2.870934 1.103271 3.795963 3.800396 7 H 3.061761 3.062220 1.095316 4.019848 4.018546 8 O 1.387935 2.234266 1.429074 2.107173 3.296141 9 O 2.234619 1.388475 1.428457 3.297122 2.108452 6 7 8 9 6 H 0.000000 7 H 1.806993 0.000000 8 O 2.078013 2.072982 0.000000 9 O 2.077311 2.072918 2.305640 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985764 -0.662495 0.023064 2 6 0 0.982488 0.667118 0.025480 3 6 0 -1.143264 -0.002524 0.070482 4 1 0 1.780763 -1.389889 0.060635 5 1 0 1.775942 1.396718 0.047984 6 1 0 -1.605177 -0.003857 1.072401 7 1 0 -1.913712 -0.004556 -0.708056 8 8 0 -0.308735 -1.153504 -0.074634 9 8 0 -0.314733 1.152128 -0.073755 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9262687 8.5728252 4.5230106 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.5545765378 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_oxole_optmin_B3LYP_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000089 -0.000916 -0.004885 Ang= 0.57 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110423039 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0088 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 -0.000037700 0.000522891 -0.000677193 2 6 -0.000193874 -0.000538060 0.000274750 3 6 0.000525677 -0.000196755 0.000021087 4 1 -0.000077265 -0.000100446 0.000265031 5 1 0.000083383 0.000286940 -0.000284624 6 1 -0.000332684 -0.000046555 -0.000041824 7 1 -0.000235137 0.000038968 -0.000249312 8 8 0.000414836 -0.000410115 0.000236704 9 8 -0.000147236 0.000443134 0.000455380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000677193 RMS 0.000319918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000377748 RMS 0.000165918 Search for a local minimum. Step number 6 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -3.11D-05 DEPred=-2.39D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 7.91D-02 DXNew= 1.4270D+00 2.3743D-01 Trust test= 1.30D+00 RLast= 7.91D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00281 0.02025 0.02397 0.03578 0.08976 Eigenvalues --- 0.09336 0.12530 0.13261 0.15456 0.16061 Eigenvalues --- 0.23253 0.25007 0.33743 0.34030 0.34454 Eigenvalues --- 0.37027 0.37476 0.37795 0.43487 0.46205 Eigenvalues --- 0.50890 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.75194952D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33618 -0.21230 -0.12388 Iteration 1 RMS(Cart)= 0.01194719 RMS(Int)= 0.00012667 Iteration 2 RMS(Cart)= 0.00012956 RMS(Int)= 0.00006534 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51262 -0.00010 0.00010 0.00040 0.00054 2.51316 R2 2.03752 0.00009 0.00002 0.00018 0.00020 2.03772 R3 2.62282 0.00038 -0.00082 0.00070 -0.00010 2.62271 R4 2.03739 0.00013 -0.00023 0.00025 0.00002 2.03741 R5 2.62384 0.00004 0.00065 0.00052 0.00119 2.62503 R6 2.08488 -0.00012 0.00046 -0.00005 0.00041 2.08529 R7 2.06985 -0.00034 -0.00034 -0.00121 -0.00156 2.06829 R8 2.70056 0.00001 0.00071 0.00020 0.00088 2.70144 R9 2.69939 0.00033 -0.00126 0.00046 -0.00084 2.69855 A1 2.31363 -0.00005 0.00006 -0.00013 -0.00006 2.31357 A2 1.93007 0.00015 -0.00020 0.00029 0.00002 1.93010 A3 2.03922 -0.00010 0.00031 -0.00026 0.00005 2.03927 A4 2.31168 0.00021 0.00028 0.00196 0.00220 2.31388 A5 1.92995 0.00006 -0.00033 -0.00087 -0.00132 1.92863 A6 2.04057 -0.00026 -0.00020 -0.00114 -0.00139 2.03918 A7 1.92943 0.00016 0.00117 0.00220 0.00337 1.93280 A8 1.91318 -0.00014 0.00046 -0.00153 -0.00103 1.91216 A9 1.91295 -0.00007 -0.00162 -0.00065 -0.00222 1.91073 A10 1.91462 -0.00004 -0.00125 -0.00045 -0.00164 1.91298 A11 1.91528 -0.00007 0.00171 0.00105 0.00281 1.91809 A12 1.87765 0.00017 -0.00053 -0.00070 -0.00144 1.87621 A13 1.82614 -0.00026 -0.00082 -0.00250 -0.00350 1.82264 A14 1.82588 -0.00015 -0.00095 -0.00181 -0.00295 1.82293 D1 0.02237 -0.00025 0.01473 -0.00358 0.01117 0.03353 D2 3.11349 -0.00013 0.00413 -0.00482 -0.00067 3.11282 D3 -3.09364 -0.00010 0.00914 0.00170 0.01085 -3.08280 D4 -0.00252 0.00002 -0.00146 0.00045 -0.00099 -0.00352 D5 -0.14851 -0.00009 -0.00533 -0.01218 -0.01748 -0.16599 D6 3.01420 0.00004 -0.00995 -0.00783 -0.01774 2.99646 D7 0.15247 0.00004 0.00768 0.01150 0.01916 0.17163 D8 -3.03088 0.00015 -0.00108 0.01056 0.00951 -3.02138 D9 -1.83976 0.00018 0.01204 0.02113 0.03319 -1.80657 D10 2.32179 0.00010 0.01108 0.01967 0.03072 2.35251 D11 0.23920 0.00011 0.01004 0.01908 0.02912 0.26832 D12 1.83856 -0.00024 -0.01147 -0.02154 -0.03303 1.80553 D13 -2.32272 -0.00013 -0.00995 -0.01856 -0.02848 -2.35120 D14 -0.24056 -0.00013 -0.01080 -0.01893 -0.02972 -0.27028 Item Value Threshold Converged? Maximum Force 0.000378 0.000450 YES RMS Force 0.000166 0.000300 YES Maximum Displacement 0.037937 0.001800 NO RMS Displacement 0.011977 0.001200 NO Predicted change in Energy=-1.564349D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252587 0.404605 -0.156299 2 6 0 1.244956 1.730668 -0.055543 3 6 0 3.372835 1.074657 -0.037282 4 1 0 0.467708 -0.320225 -0.302417 5 1 0 0.449448 2.458333 -0.064686 6 1 0 3.865911 1.155223 -1.021187 7 1 0 4.115323 1.012919 0.764475 8 8 0 2.541945 -0.088344 -0.012179 9 8 0 2.529922 2.209074 0.167184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329907 0.000000 3 C 2.226788 2.226781 0.000000 4 H 1.078315 2.207085 3.233536 0.000000 5 H 2.207086 1.078153 3.234425 2.788770 0.000000 6 H 2.853229 2.851843 1.103487 3.773772 3.779578 7 H 3.068082 3.070277 1.094493 4.027484 4.026831 8 O 1.387880 2.234472 1.429538 2.107241 3.296493 9 O 2.234353 1.389106 1.428010 3.297060 2.108142 6 7 8 9 6 H 0.000000 7 H 1.808603 0.000000 8 O 2.077845 2.071591 0.000000 9 O 2.075499 2.073895 2.304441 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983944 -0.663519 0.025582 2 6 0 0.982401 0.666383 0.028969 3 6 0 -1.141376 -0.001152 0.079183 4 1 0 1.777729 -1.392015 0.069893 5 1 0 1.775253 1.396685 0.050373 6 1 0 -1.578058 -0.001278 1.092589 7 1 0 -1.927981 -0.005204 -0.681836 8 8 0 -0.310227 -1.152747 -0.083917 9 8 0 -0.314368 1.151690 -0.082762 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9353186 8.5670884 4.5296764 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.5860679511 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_oxole_optmin_B3LYP_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000101 -0.001141 0.000426 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110444972 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0088 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 -0.000321731 0.000450677 -0.000877611 2 6 0.000140417 -0.000453461 0.000680434 3 6 -0.000100260 -0.000554108 -0.000215875 4 1 -0.000109320 -0.000035662 0.000387330 5 1 -0.000032647 0.000142221 -0.000491396 6 1 -0.000093199 -0.000162900 0.000004998 7 1 -0.000119099 0.000298474 -0.000143672 8 8 0.000680558 -0.000022229 0.000060649 9 8 -0.000044719 0.000336988 0.000595142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877611 RMS 0.000367731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000455155 RMS 0.000177578 Search for a local minimum. Step number 7 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -2.19D-05 DEPred=-1.56D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 8.41D-02 DXNew= 1.4270D+00 2.5218D-01 Trust test= 1.40D+00 RLast= 8.41D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00180 0.01894 0.02217 0.03714 0.09057 Eigenvalues --- 0.09814 0.12743 0.15278 0.15989 0.16077 Eigenvalues --- 0.23338 0.24934 0.33672 0.33784 0.34662 Eigenvalues --- 0.37197 0.37480 0.37836 0.43623 0.46777 Eigenvalues --- 0.51556 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-3.86784704D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.73595 -2.23959 0.13065 0.37299 Iteration 1 RMS(Cart)= 0.01778654 RMS(Int)= 0.00026111 Iteration 2 RMS(Cart)= 0.00028793 RMS(Int)= 0.00011366 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51316 -0.00019 -0.00006 0.00036 0.00031 2.51348 R2 2.03772 0.00005 0.00044 -0.00016 0.00028 2.03800 R3 2.62271 0.00046 0.00120 0.00009 0.00128 2.62400 R4 2.03741 0.00012 0.00058 -0.00033 0.00025 2.03766 R5 2.62503 -0.00001 0.00069 0.00081 0.00152 2.62655 R6 2.08529 -0.00006 -0.00031 0.00089 0.00058 2.08587 R7 2.06829 -0.00020 -0.00227 0.00008 -0.00219 2.06610 R8 2.70144 -0.00030 0.00008 -0.00056 -0.00049 2.70095 R9 2.69855 0.00022 0.00072 -0.00149 -0.00078 2.69777 A1 2.31357 -0.00003 -0.00028 0.00028 0.00013 2.31370 A2 1.93010 -0.00002 0.00041 -0.00191 -0.00166 1.92844 A3 2.03927 0.00005 -0.00054 0.00160 0.00118 2.04045 A4 2.31388 -0.00004 0.00323 -0.00193 0.00157 2.31545 A5 1.92863 0.00014 -0.00125 0.00061 -0.00063 1.92799 A6 2.03918 -0.00008 -0.00243 0.00131 -0.00086 2.03832 A7 1.93280 0.00003 0.00366 0.00031 0.00397 1.93676 A8 1.91216 -0.00016 -0.00277 0.00137 -0.00134 1.91082 A9 1.91073 0.00012 -0.00047 -0.00057 -0.00099 1.90974 A10 1.91298 0.00016 -0.00005 0.00091 0.00091 1.91389 A11 1.91809 -0.00034 0.00076 -0.00150 -0.00068 1.91741 A12 1.87621 0.00020 -0.00129 -0.00054 -0.00208 1.87413 A13 1.82264 -0.00017 -0.00497 -0.00024 -0.00554 1.81710 A14 1.82293 -0.00019 -0.00383 -0.00192 -0.00604 1.81689 D1 0.03353 -0.00040 -0.01090 -0.00334 -0.01425 0.01928 D2 3.11282 -0.00016 -0.00911 -0.00355 -0.01263 3.10018 D3 -3.08280 -0.00018 0.00168 -0.00170 -0.00006 -3.08285 D4 -0.00352 0.00006 0.00348 -0.00190 0.00156 -0.00195 D5 -0.16599 -0.00013 -0.02275 -0.00605 -0.02876 -0.19475 D6 2.99646 0.00005 -0.01237 -0.00468 -0.01702 2.97943 D7 0.17163 0.00001 0.01744 0.00899 0.02636 0.19799 D8 -3.02138 0.00020 0.01917 0.00869 0.02779 -2.99359 D9 -1.80657 -0.00002 0.03609 0.01200 0.04811 -1.75846 D10 2.35251 -0.00005 0.03336 0.01016 0.04347 2.39598 D11 0.26832 0.00015 0.03323 0.01176 0.04499 0.31331 D12 1.80553 -0.00014 -0.03577 -0.01151 -0.04734 1.75819 D13 -2.35120 -0.00025 -0.03107 -0.01245 -0.04349 -2.39469 D14 -0.27028 -0.00013 -0.03147 -0.01252 -0.04399 -0.31428 Item Value Threshold Converged? Maximum Force 0.000455 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.055934 0.001800 NO RMS Displacement 0.017861 0.001200 NO Predicted change in Energy=-8.108835D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255661 0.404295 -0.160399 2 6 0 1.248035 1.730294 -0.056651 3 6 0 3.370704 1.074281 -0.032117 4 1 0 0.471567 -0.319873 -0.314869 5 1 0 0.455233 2.460724 -0.081901 6 1 0 3.836312 1.156951 -1.029481 7 1 0 4.131309 1.014117 0.750980 8 8 0 2.541985 -0.089381 0.012096 9 8 0 2.529828 2.205499 0.194407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330074 0.000000 3 C 2.222328 2.221864 0.000000 4 H 1.078463 2.207433 3.229336 0.000000 5 H 2.208110 1.078285 3.228726 2.790387 0.000000 6 H 2.825164 2.823880 1.103794 3.743419 3.745587 7 H 3.077636 3.078709 1.093335 4.038474 4.037313 8 O 1.388560 2.233888 1.429280 2.108711 3.296424 9 O 2.234664 1.389908 1.427599 3.297469 2.108419 6 7 8 9 6 H 0.000000 7 H 1.810377 0.000000 8 O 2.076899 2.071137 0.000000 9 O 2.074670 2.072174 2.302143 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.984799 -0.660468 0.030519 2 6 0 0.978368 0.669589 0.032423 3 6 0 -1.137755 -0.004999 0.092687 4 1 0 1.781257 -1.386193 0.075932 5 1 0 1.767107 1.404135 0.064573 6 1 0 -1.537851 -0.006455 1.121415 7 1 0 -1.947416 -0.011120 -0.642019 8 8 0 -0.307298 -1.152623 -0.097415 9 8 0 -0.319648 1.149486 -0.096795 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9497153 8.5600814 4.5416139 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6483274291 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_oxole_optmin_B3LYP_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000011 -0.001703 -0.001747 Ang= -0.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110473142 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0088 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 -0.000229123 0.000198184 -0.000414979 2 6 0.000202990 0.000253489 0.000549033 3 6 -0.000570863 -0.000527145 0.000057213 4 1 -0.000031759 0.000040808 0.000219436 5 1 -0.000133141 -0.000060796 -0.000330653 6 1 0.000058286 -0.000161101 -0.000013653 7 1 0.000092517 0.000162256 -0.000021893 8 8 0.000769228 0.000152467 -0.000181901 9 8 -0.000158134 -0.000058163 0.000137398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000769228 RMS 0.000286726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000551625 RMS 0.000156189 Search for a local minimum. Step number 8 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -2.82D-05 DEPred=-8.11D-06 R= 3.47D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 1.4270D+00 3.7173D-01 Trust test= 3.47D+00 RLast= 1.24D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00216 0.01414 0.02101 0.03563 0.09108 Eigenvalues --- 0.09952 0.12521 0.14889 0.15725 0.16573 Eigenvalues --- 0.23181 0.24402 0.33700 0.34004 0.34942 Eigenvalues --- 0.37301 0.37531 0.37941 0.43941 0.45662 Eigenvalues --- 0.54095 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.95899655D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17590 -0.25746 -0.26207 0.23967 0.10396 Iteration 1 RMS(Cart)= 0.00223588 RMS(Int)= 0.00009550 Iteration 2 RMS(Cart)= 0.00000857 RMS(Int)= 0.00009516 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51348 0.00000 0.00002 -0.00020 -0.00024 2.51324 R2 2.03800 -0.00004 0.00000 -0.00009 -0.00009 2.03791 R3 2.62400 0.00038 0.00105 0.00011 0.00114 2.62514 R4 2.03766 0.00006 0.00025 -0.00005 0.00020 2.03787 R5 2.62655 -0.00020 -0.00045 -0.00026 -0.00073 2.62582 R6 2.08587 0.00002 -0.00036 0.00030 -0.00006 2.08581 R7 2.06610 0.00004 0.00010 0.00014 0.00025 2.06635 R8 2.70095 -0.00055 -0.00084 -0.00099 -0.00179 2.69916 R9 2.69777 0.00015 0.00119 -0.00051 0.00072 2.69849 A1 2.31370 -0.00008 -0.00002 -0.00029 -0.00038 2.31332 A2 1.92844 0.00007 -0.00010 0.00026 0.00025 1.92869 A3 2.04045 0.00001 -0.00009 0.00005 -0.00011 2.04034 A4 2.31545 -0.00013 -0.00018 -0.00092 -0.00109 2.31436 A5 1.92799 -0.00010 0.00027 -0.00030 0.00014 1.92813 A6 2.03832 0.00024 0.00021 0.00124 0.00145 2.03977 A7 1.93676 -0.00007 -0.00072 -0.00014 -0.00087 1.93590 A8 1.91082 -0.00017 -0.00059 -0.00044 -0.00108 1.90974 A9 1.90974 0.00010 0.00155 -0.00087 0.00061 1.91034 A10 1.91389 0.00011 0.00146 0.00029 0.00166 1.91556 A11 1.91741 -0.00015 -0.00191 0.00064 -0.00134 1.91607 A12 1.87413 0.00018 0.00025 0.00055 0.00108 1.87521 A13 1.81710 -0.00015 0.00016 -0.00064 -0.00019 1.81691 A14 1.81689 0.00001 0.00017 -0.00030 0.00016 1.81705 D1 0.01928 -0.00024 -0.01749 -0.00005 -0.01755 0.00174 D2 3.10018 -0.00005 -0.00618 0.00051 -0.00569 3.09449 D3 -3.08285 -0.00016 -0.00982 -0.00067 -0.01050 -3.09335 D4 -0.00195 0.00003 0.00148 -0.00011 0.00136 -0.00060 D5 -0.19475 -0.00002 0.00187 -0.00055 0.00126 -0.19349 D6 2.97943 0.00005 0.00819 -0.00105 0.00709 2.98652 D7 0.19799 -0.00007 -0.00426 0.00071 -0.00353 0.19447 D8 -2.99359 0.00007 0.00509 0.00109 0.00616 -2.98742 D9 -1.75846 -0.00014 -0.00613 0.00204 -0.00413 -1.76259 D10 2.39598 -0.00002 -0.00578 0.00232 -0.00343 2.39255 D11 0.31331 -0.00001 -0.00445 0.00107 -0.00338 0.30993 D12 1.75819 -0.00006 0.00556 -0.00192 0.00366 1.76185 D13 -2.39469 -0.00018 0.00443 -0.00225 0.00212 -2.39257 D14 -0.31428 -0.00002 0.00524 -0.00122 0.00400 -0.31028 Item Value Threshold Converged? Maximum Force 0.000552 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.007825 0.001800 NO RMS Displacement 0.002236 0.001200 NO Predicted change in Energy=-1.163042D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255736 0.404691 -0.161459 2 6 0 1.247825 1.730264 -0.053978 3 6 0 3.370537 1.073809 -0.032336 4 1 0 0.470765 -0.319411 -0.311380 5 1 0 0.454790 2.460396 -0.084524 6 1 0 3.837961 1.157335 -1.028743 7 1 0 4.130471 1.014056 0.751625 8 8 0 2.542886 -0.089596 0.007955 9 8 0 2.529665 2.205365 0.194904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329947 0.000000 3 C 2.221886 2.222005 0.000000 4 H 1.078415 2.207090 3.229180 0.000000 5 H 2.207568 1.078393 3.229075 2.789094 0.000000 6 H 2.826047 2.826167 1.103761 3.746118 3.746380 7 H 3.077198 3.077596 1.093465 4.037519 4.037533 8 O 1.389164 2.234481 1.428335 2.109141 3.297143 9 O 2.234349 1.389524 1.427978 3.296951 2.109082 6 7 8 9 6 H 0.000000 7 H 1.809918 0.000000 8 O 2.075283 2.071598 0.000000 9 O 2.075407 2.071650 2.302600 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981514 -0.665022 0.030635 2 6 0 0.981793 0.664925 0.031051 3 6 0 -1.137582 0.000178 0.091619 4 1 0 1.774876 -1.394369 0.070748 5 1 0 1.774755 1.394725 0.070206 6 1 0 -1.540234 -0.000114 1.119315 7 1 0 -1.946162 -0.000142 -0.644495 8 8 0 -0.313576 -1.151336 -0.095919 9 8 0 -0.313622 1.151264 -0.096031 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9504316 8.5601975 4.5408749 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6498629876 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_oxole_optmin_B3LYP_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000075 0.000087 0.002504 Ang= -0.29 deg. Keep R1 ints in memory in canonical form, NReq=7023057. 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(RB3LYP) = -267.110478427 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0088 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 -0.000133145 -0.000127227 -0.000118097 2 6 0.000131416 0.000190602 0.000064894 3 6 -0.000055146 -0.000105967 -0.000067188 4 1 0.000002778 0.000004982 0.000021174 5 1 -0.000037635 -0.000054605 -0.000026933 6 1 0.000070040 0.000025985 -0.000027726 7 1 0.000036058 0.000028200 -0.000015906 8 8 0.000041246 0.000094499 0.000106563 9 8 -0.000055612 -0.000056469 0.000063219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190602 RMS 0.000079588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084435 RMS 0.000038885 Search for a local minimum. Step number 9 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -5.29D-06 DEPred=-1.16D-06 R= 4.54D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 1.4270D+00 7.6262D-02 Trust test= 4.54D+00 RLast= 2.54D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00213 0.01164 0.02072 0.03541 0.09243 Eigenvalues --- 0.09426 0.11936 0.13521 0.15430 0.16023 Eigenvalues --- 0.24367 0.24810 0.33719 0.34131 0.34627 Eigenvalues --- 0.36954 0.37538 0.37643 0.42374 0.45248 Eigenvalues --- 0.54900 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.81571578D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86337 0.35393 -0.34406 0.10385 0.02292 Iteration 1 RMS(Cart)= 0.00269885 RMS(Int)= 0.00000918 Iteration 2 RMS(Cart)= 0.00000675 RMS(Int)= 0.00000737 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51324 0.00008 0.00006 0.00012 0.00019 2.51342 R2 2.03791 -0.00001 0.00004 -0.00004 0.00000 2.03791 R3 2.62514 0.00005 0.00019 0.00010 0.00029 2.62543 R4 2.03787 -0.00001 0.00003 -0.00002 0.00001 2.03788 R5 2.62582 -0.00004 0.00025 -0.00021 0.00004 2.62586 R6 2.08581 0.00006 0.00007 0.00019 0.00026 2.08606 R7 2.06635 0.00001 -0.00028 0.00009 -0.00019 2.06616 R8 2.69916 -0.00003 -0.00001 -0.00035 -0.00035 2.69881 R9 2.69849 0.00002 -0.00009 -0.00007 -0.00015 2.69834 A1 2.31332 0.00003 0.00009 -0.00002 0.00005 2.31337 A2 1.92869 -0.00007 -0.00039 -0.00005 -0.00044 1.92825 A3 2.04034 0.00004 0.00025 0.00006 0.00029 2.04063 A4 2.31436 -0.00007 0.00020 -0.00055 -0.00036 2.31400 A5 1.92813 0.00001 0.00001 -0.00020 -0.00018 1.92795 A6 2.03977 0.00007 -0.00018 0.00073 0.00055 2.04032 A7 1.93590 -0.00005 0.00049 -0.00044 0.00005 1.93595 A8 1.90974 0.00006 -0.00003 0.00027 0.00024 1.90998 A9 1.91034 0.00002 0.00005 -0.00004 0.00001 1.91035 A10 1.91556 0.00003 0.00022 0.00013 0.00035 1.91591 A11 1.91607 -0.00002 -0.00037 0.00021 -0.00016 1.91591 A12 1.87521 -0.00004 -0.00040 -0.00012 -0.00050 1.87471 A13 1.81691 0.00005 -0.00067 -0.00011 -0.00077 1.81615 A14 1.81705 0.00004 -0.00089 0.00006 -0.00081 1.81625 D1 0.00174 -0.00002 -0.00275 0.00044 -0.00231 -0.00057 D2 3.09449 -0.00002 -0.00209 0.00009 -0.00200 3.09249 D3 -3.09335 0.00001 -0.00042 0.00061 0.00018 -3.09317 D4 -0.00060 0.00001 0.00024 0.00025 0.00049 -0.00011 D5 -0.19349 -0.00004 -0.00382 -0.00089 -0.00471 -0.19820 D6 2.98652 -0.00001 -0.00190 -0.00075 -0.00265 2.98387 D7 0.19447 0.00002 0.00345 0.00049 0.00394 0.19840 D8 -2.98742 0.00001 0.00402 0.00016 0.00417 -2.98325 D9 -1.76259 0.00001 0.00615 0.00113 0.00728 -1.75531 D10 2.39255 0.00001 0.00542 0.00142 0.00683 2.39938 D11 0.30993 0.00005 0.00596 0.00116 0.00712 0.31705 D12 1.76185 0.00003 -0.00601 -0.00083 -0.00685 1.75501 D13 -2.39257 -0.00003 -0.00561 -0.00127 -0.00688 -2.39945 D14 -0.31028 -0.00004 -0.00578 -0.00106 -0.00684 -0.31712 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.007890 0.001800 NO RMS Displacement 0.002701 0.001200 NO Predicted change in Energy=-8.068388D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.256137 0.404717 -0.162162 2 6 0 1.248339 1.730343 -0.054093 3 6 0 3.370182 1.073640 -0.031603 4 1 0 0.471250 -0.319220 -0.313311 5 1 0 0.455421 2.460503 -0.087099 6 1 0 3.833786 1.157569 -1.029911 7 1 0 4.133043 1.014321 0.749401 8 8 0 2.542821 -0.089630 0.011805 9 8 0 2.529658 2.204665 0.199038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330047 0.000000 3 C 2.221191 2.221256 0.000000 4 H 1.078415 2.207208 3.228502 0.000000 5 H 2.207496 1.078398 3.228358 2.788957 0.000000 6 H 2.822065 2.822202 1.103898 3.741800 3.741641 7 H 3.078823 3.078929 1.093364 4.039358 4.039316 8 O 1.389317 2.234352 1.428148 2.109460 3.296998 9 O 2.234308 1.389545 1.427898 3.296898 2.109451 6 7 8 9 6 H 0.000000 7 H 1.809980 0.000000 8 O 2.075395 2.071607 0.000000 9 O 2.075445 2.071391 2.301959 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981538 -0.664761 0.031500 2 6 0 0.981296 0.665285 0.031544 3 6 0 -1.137004 -0.000236 0.093729 4 1 0 1.775150 -1.393828 0.071754 5 1 0 1.774146 1.395129 0.072277 6 1 0 -1.534442 -0.000524 1.123600 7 1 0 -1.949228 -0.000496 -0.638212 8 8 0 -0.313406 -1.151105 -0.098080 9 8 0 -0.314170 1.150854 -0.098177 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9519212 8.5604303 4.5430226 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6625931880 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_oxole_optmin_B3LYP_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000254 -0.000156 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=7023057. 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(RB3LYP) = -267.110479103 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0088 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 -0.000074928 -0.000071642 -0.000007561 2 6 0.000092734 0.000117624 0.000015042 3 6 -0.000049333 -0.000058902 0.000013595 4 1 0.000011748 0.000000670 -0.000007793 5 1 -0.000018829 -0.000028096 0.000004104 6 1 0.000017523 0.000012401 -0.000016805 7 1 0.000015988 -0.000007570 0.000002440 8 8 0.000053332 0.000045412 0.000016140 9 8 -0.000048235 -0.000009898 -0.000019163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117624 RMS 0.000043005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062145 RMS 0.000019662 Search for a local minimum. Step number 10 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 DE= -6.76D-07 DEPred=-8.07D-07 R= 8.38D-01 Trust test= 8.38D-01 RLast= 1.91D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00263 0.01165 0.02067 0.03553 0.08743 Eigenvalues --- 0.09431 0.11964 0.13273 0.15130 0.15880 Eigenvalues --- 0.24476 0.24717 0.33444 0.33810 0.34603 Eigenvalues --- 0.36898 0.37491 0.37634 0.41880 0.45371 Eigenvalues --- 0.53198 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.68514607D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34290 -0.32573 -0.08946 0.09760 -0.02531 Iteration 1 RMS(Cart)= 0.00010015 RMS(Int)= 0.00000318 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51342 0.00006 0.00005 0.00009 0.00014 2.51356 R2 2.03791 -0.00001 -0.00002 0.00000 -0.00002 2.03789 R3 2.62543 0.00002 0.00002 0.00005 0.00007 2.62550 R4 2.03788 -0.00001 -0.00001 0.00000 -0.00001 2.03787 R5 2.62586 -0.00005 -0.00008 -0.00008 -0.00016 2.62570 R6 2.08606 0.00002 0.00006 0.00003 0.00008 2.08615 R7 2.06616 0.00001 0.00006 -0.00001 0.00005 2.06621 R8 2.69881 -0.00004 -0.00009 -0.00009 -0.00019 2.69862 R9 2.69834 0.00002 0.00000 0.00005 0.00004 2.69838 A1 2.31337 0.00002 0.00000 0.00012 0.00012 2.31349 A2 1.92825 -0.00003 -0.00002 -0.00011 -0.00012 1.92813 A3 2.04063 0.00001 0.00001 -0.00001 0.00001 2.04064 A4 2.31400 -0.00003 -0.00020 -0.00012 -0.00032 2.31369 A5 1.92795 0.00000 -0.00005 0.00011 0.00007 1.92802 A6 2.04032 0.00003 0.00024 0.00001 0.00025 2.04057 A7 1.93595 -0.00001 -0.00020 0.00005 -0.00015 1.93580 A8 1.90998 0.00001 0.00013 -0.00001 0.00012 1.91010 A9 1.91035 -0.00001 0.00003 -0.00008 -0.00005 1.91029 A10 1.91591 -0.00001 0.00004 -0.00006 -0.00002 1.91589 A11 1.91591 0.00001 0.00004 0.00001 0.00005 1.91596 A12 1.87471 0.00001 -0.00004 0.00008 0.00005 1.87476 A13 1.81615 0.00001 0.00005 0.00000 0.00006 1.81620 A14 1.81625 0.00001 0.00009 -0.00010 -0.00001 1.81624 D1 -0.00057 0.00001 0.00022 0.00011 0.00033 -0.00025 D2 3.09249 0.00000 0.00011 0.00013 0.00025 3.09274 D3 -3.09317 0.00000 0.00016 0.00000 0.00016 -3.09301 D4 -0.00011 0.00000 0.00005 0.00003 0.00008 -0.00002 D5 -0.19820 0.00000 0.00004 -0.00005 -0.00001 -0.19821 D6 2.98387 0.00000 -0.00001 -0.00014 -0.00015 2.98373 D7 0.19840 0.00000 -0.00013 -0.00001 -0.00014 0.19826 D8 -2.98325 -0.00001 -0.00023 0.00001 -0.00022 -2.98348 D9 -1.75531 0.00000 -0.00021 0.00011 -0.00010 -1.75541 D10 2.39938 0.00001 -0.00008 0.00009 0.00001 2.39940 D11 0.31705 0.00000 -0.00013 0.00006 -0.00007 0.31699 D12 1.75501 0.00001 0.00030 -0.00003 0.00027 1.75528 D13 -2.39945 0.00000 0.00010 -0.00002 0.00008 -2.39937 D14 -0.31712 0.00000 0.00015 -0.00003 0.00012 -0.31700 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000266 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-2.607392D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.33 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.0784 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3893 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3895 -DE/DX = 0.0 ! ! R6 R(3,6) 1.1039 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0934 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4281 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,4) 132.5464 -DE/DX = 0.0 ! ! A2 A(2,1,8) 110.4808 -DE/DX = 0.0 ! ! A3 A(4,1,8) 116.9196 -DE/DX = 0.0 ! ! A4 A(1,2,5) 132.5826 -DE/DX = 0.0 ! ! A5 A(1,2,9) 110.4635 -DE/DX = 0.0 ! ! A6 A(5,2,9) 116.9017 -DE/DX = 0.0 ! ! A7 A(6,3,7) 110.9217 -DE/DX = 0.0 ! ! A8 A(6,3,8) 109.4336 -DE/DX = 0.0 ! ! A9 A(6,3,9) 109.4549 -DE/DX = 0.0 ! ! A10 A(7,3,8) 109.7735 -DE/DX = 0.0 ! ! A11 A(7,3,9) 109.7735 -DE/DX = 0.0 ! ! A12 A(8,3,9) 107.413 -DE/DX = 0.0 ! ! A13 A(1,8,3) 104.0575 -DE/DX = 0.0 ! ! A14 A(2,9,3) 104.0632 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -0.0329 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 177.1867 -DE/DX = 0.0 ! ! D3 D(8,1,2,5) -177.2256 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0061 -DE/DX = 0.0 ! ! D5 D(2,1,8,3) -11.3559 -DE/DX = 0.0 ! ! D6 D(4,1,8,3) 170.9633 -DE/DX = 0.0 ! ! D7 D(1,2,9,3) 11.3676 -DE/DX = 0.0 ! ! D8 D(5,2,9,3) -170.9278 -DE/DX = 0.0 ! ! D9 D(6,3,8,1) -100.5721 -DE/DX = 0.0 ! ! D10 D(7,3,8,1) 137.4746 -DE/DX = 0.0 ! ! D11 D(9,3,8,1) 18.1659 -DE/DX = 0.0 ! ! D12 D(6,3,9,2) 100.5546 -DE/DX = 0.0 ! ! D13 D(7,3,9,2) -137.4784 -DE/DX = 0.0 ! ! D14 D(8,3,9,2) -18.1696 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.256137 0.404717 -0.162162 2 6 0 1.248339 1.730343 -0.054093 3 6 0 3.370182 1.073640 -0.031603 4 1 0 0.471250 -0.319220 -0.313311 5 1 0 0.455421 2.460503 -0.087099 6 1 0 3.833786 1.157569 -1.029911 7 1 0 4.133043 1.014321 0.749401 8 8 0 2.542821 -0.089630 0.011805 9 8 0 2.529658 2.204665 0.199038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330047 0.000000 3 C 2.221191 2.221256 0.000000 4 H 1.078415 2.207208 3.228502 0.000000 5 H 2.207496 1.078398 3.228358 2.788957 0.000000 6 H 2.822065 2.822202 1.103898 3.741800 3.741641 7 H 3.078823 3.078929 1.093364 4.039358 4.039316 8 O 1.389317 2.234352 1.428148 2.109460 3.296998 9 O 2.234308 1.389545 1.427898 3.296898 2.109451 6 7 8 9 6 H 0.000000 7 H 1.809980 0.000000 8 O 2.075395 2.071607 0.000000 9 O 2.075445 2.071391 2.301959 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981538 -0.664761 0.031500 2 6 0 0.981296 0.665285 0.031544 3 6 0 -1.137004 -0.000236 0.093729 4 1 0 1.775150 -1.393828 0.071754 5 1 0 1.774146 1.395129 0.072277 6 1 0 -1.534442 -0.000524 1.123600 7 1 0 -1.949228 -0.000496 -0.638212 8 8 0 -0.313406 -1.151105 -0.098080 9 8 0 -0.314170 1.150854 -0.098177 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9519212 8.5604303 4.5430226 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17677 -19.17675 -10.29283 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10930 -1.01364 -0.76948 -0.65008 -0.61311 Alpha occ. eigenvalues -- -0.53938 -0.50517 -0.45205 -0.44142 -0.38873 Alpha occ. eigenvalues -- -0.36713 -0.35248 -0.33770 -0.19594 Alpha virt. eigenvalues -- 0.03797 0.11562 0.11924 0.13055 0.14114 Alpha virt. eigenvalues -- 0.16652 0.16679 0.19468 0.32420 0.39148 Alpha virt. eigenvalues -- 0.48284 0.51815 0.53320 0.54519 0.58045 Alpha virt. eigenvalues -- 0.60433 0.62295 0.66866 0.72949 0.80968 Alpha virt. eigenvalues -- 0.82787 0.83255 0.86841 0.89893 0.96009 Alpha virt. eigenvalues -- 1.00701 1.03439 1.05748 1.05961 1.15364 Alpha virt. eigenvalues -- 1.21342 1.28714 1.39390 1.44132 1.45433 Alpha virt. eigenvalues -- 1.51824 1.57131 1.68537 1.71642 1.86120 Alpha virt. eigenvalues -- 1.91132 1.93714 1.97937 1.99318 2.06409 Alpha virt. eigenvalues -- 2.14247 2.18733 2.24269 2.26743 2.37796 Alpha virt. eigenvalues -- 2.42045 2.52268 2.55133 2.68955 2.71576 Alpha virt. eigenvalues -- 2.72861 2.86861 2.90449 3.10268 3.91135 Alpha virt. eigenvalues -- 4.02917 4.14600 4.29395 4.33731 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824478 0.629378 -0.060692 0.372557 -0.041790 0.007487 2 C 0.629378 4.824652 -0.060694 -0.041807 0.372553 0.007490 3 C -0.060692 -0.060694 4.655115 0.006380 0.006379 0.352137 4 H 0.372557 -0.041807 0.006380 0.529495 0.000923 -0.000052 5 H -0.041790 0.372553 0.006379 0.000923 0.529472 -0.000051 6 H 0.007487 0.007490 0.352137 -0.000052 -0.000051 0.673626 7 H 0.004575 0.004578 0.370646 -0.000197 -0.000198 -0.067022 8 O 0.249841 -0.046096 0.264337 -0.034824 0.002674 -0.054130 9 O -0.046089 0.249785 0.264466 0.002675 -0.034823 -0.054117 7 8 9 1 C 0.004575 0.249841 -0.046089 2 C 0.004578 -0.046096 0.249785 3 C 0.370646 0.264337 0.264466 4 H -0.000197 -0.034824 0.002675 5 H -0.000198 0.002674 -0.034823 6 H -0.067022 -0.054130 -0.054117 7 H 0.593393 -0.032254 -0.032283 8 O -0.032254 8.165860 -0.042683 9 O -0.032283 -0.042683 8.165791 Mulliken charges: 1 1 C 0.060254 2 C 0.060161 3 C 0.201927 4 H 0.164851 5 H 0.164860 6 H 0.134632 7 H 0.158762 8 O -0.472725 9 O -0.472721 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225105 2 C 0.225021 3 C 0.495320 8 O -0.472725 9 O -0.472721 Electronic spatial extent (au): = 296.4343 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5946 Y= 0.0002 Z= 0.3874 Tot= 0.7096 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0484 YY= -30.8552 ZZ= -29.5566 XY= 0.0024 XZ= 0.1001 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7717 YY= -3.0352 ZZ= -1.7365 XY= 0.0024 XZ= 0.1001 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1017 YYY= 0.0073 ZZZ= -0.8339 XYY= 6.3071 XXY= -0.0042 XXZ= -0.3975 XZZ= -3.2722 YZZ= -0.0015 YYZ= 0.3637 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6619 YYYY= -155.0408 ZZZZ= -35.1714 XXXY= -0.0062 XXXZ= 3.0395 YYYX= 0.0094 YYYZ= 0.0020 ZZZX= -0.1112 ZZZY= -0.0001 XXYY= -46.7622 XXZZ= -36.6549 YYZZ= -32.2960 XXYZ= 0.0031 YYXZ= 0.0871 ZZXY= -0.0008 N-N= 1.776625931880D+02 E-N=-9.803311063572D+02 KE= 2.647884441408D+02 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RB3LYP|6-31G(d)|C3H4O2|YTS15|16-No v-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ul trafine||Title Card Required||0,1|C,1.2561367236,0.4047168259,-0.16216 20509|C,1.2483389898,1.7303427798,-0.0540932425|C,3.3701815104,1.07364 01951,-0.0316034131|H,0.4712495883,-0.3192197372,-0.3133105813|H,0.455 4212155,2.4605031207,-0.0870985737|H,3.8337855301,1.1575694654,-1.0299 109782|H,4.1330425155,1.014320569,0.7494012198|O,2.5428214571,-0.08962 95488,0.0118048879|O,2.5296578398,2.2046645101,0.1990383419||Version=E M64W-G09RevD.01|State=1-A|HF=-267.1104791|RMSD=2.659e-009|RMSF=4.300e- 005|Dipole=-0.2235043,0.0123304,-0.1668471|Quadrupole=3.5172862,-2.250 0457,-1.2672405,0.0015224,0.3893642,-0.0791087|PG=C01 [X(C3H4O2)]||@ WE ARE REACHING THE STAGE WHERE THE PROBLEMS WE MUST SOLVE ARE GOING TO BECOME INSOLUBLE WITHOUT COMPUTERS. I DO NOT FEAR COMPUTERS. I FEAR THE LACK OF THEM. -- ISSAC ASIMOV Job cpu time: 0 days 0 hours 1 minutes 42.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 20:28:01 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_oxole_optmin_B3LYP_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2561367236,0.4047168259,-0.1621620509 C,0,1.2483389898,1.7303427798,-0.0540932425 C,0,3.3701815104,1.0736401951,-0.0316034131 H,0,0.4712495883,-0.3192197372,-0.3133105813 H,0,0.4554212155,2.4605031207,-0.0870985737 H,0,3.8337855301,1.1575694654,-1.0299109782 H,0,4.1330425155,1.014320569,0.7494012198 O,0,2.5428214571,-0.0896295488,0.0118048879 O,0,2.5296578398,2.2046645101,0.1990383419 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.33 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0784 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0784 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.3895 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.1039 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0934 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4281 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 132.5464 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 110.4808 calculate D2E/DX2 analytically ! ! A3 A(4,1,8) 116.9196 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 132.5826 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 110.4635 calculate D2E/DX2 analytically ! ! A6 A(5,2,9) 116.9017 calculate D2E/DX2 analytically ! ! A7 A(6,3,7) 110.9217 calculate D2E/DX2 analytically ! ! A8 A(6,3,8) 109.4336 calculate D2E/DX2 analytically ! ! A9 A(6,3,9) 109.4549 calculate D2E/DX2 analytically ! ! A10 A(7,3,8) 109.7735 calculate D2E/DX2 analytically ! ! A11 A(7,3,9) 109.7735 calculate D2E/DX2 analytically ! ! A12 A(8,3,9) 107.413 calculate D2E/DX2 analytically ! ! A13 A(1,8,3) 104.0575 calculate D2E/DX2 analytically ! ! A14 A(2,9,3) 104.0632 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -0.0329 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 177.1867 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,5) -177.2256 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0061 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,3) -11.3559 calculate D2E/DX2 analytically ! ! D6 D(4,1,8,3) 170.9633 calculate D2E/DX2 analytically ! ! D7 D(1,2,9,3) 11.3676 calculate D2E/DX2 analytically ! ! D8 D(5,2,9,3) -170.9278 calculate D2E/DX2 analytically ! ! D9 D(6,3,8,1) -100.5721 calculate D2E/DX2 analytically ! ! D10 D(7,3,8,1) 137.4746 calculate D2E/DX2 analytically ! ! D11 D(9,3,8,1) 18.1659 calculate D2E/DX2 analytically ! ! D12 D(6,3,9,2) 100.5546 calculate D2E/DX2 analytically ! ! D13 D(7,3,9,2) -137.4784 calculate D2E/DX2 analytically ! ! D14 D(8,3,9,2) -18.1696 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 1.256137 0.404717 -0.162162 2 6 0 1.248339 1.730343 -0.054093 3 6 0 3.370182 1.073640 -0.031603 4 1 0 0.471250 -0.319220 -0.313311 5 1 0 0.455421 2.460503 -0.087099 6 1 0 3.833786 1.157569 -1.029911 7 1 0 4.133043 1.014321 0.749401 8 8 0 2.542821 -0.089630 0.011805 9 8 0 2.529658 2.204665 0.199038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330047 0.000000 3 C 2.221191 2.221256 0.000000 4 H 1.078415 2.207208 3.228502 0.000000 5 H 2.207496 1.078398 3.228358 2.788957 0.000000 6 H 2.822065 2.822202 1.103898 3.741800 3.741641 7 H 3.078823 3.078929 1.093364 4.039358 4.039316 8 O 1.389317 2.234352 1.428148 2.109460 3.296998 9 O 2.234308 1.389545 1.427898 3.296898 2.109451 6 7 8 9 6 H 0.000000 7 H 1.809980 0.000000 8 O 2.075395 2.071607 0.000000 9 O 2.075445 2.071391 2.301959 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981538 -0.664761 0.031500 2 6 0 0.981296 0.665285 0.031544 3 6 0 -1.137004 -0.000236 0.093729 4 1 0 1.775150 -1.393828 0.071754 5 1 0 1.774146 1.395129 0.072277 6 1 0 -1.534442 -0.000524 1.123600 7 1 0 -1.949228 -0.000496 -0.638212 8 8 0 -0.313406 -1.151105 -0.098080 9 8 0 -0.314170 1.150854 -0.098177 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9519212 8.5604303 4.5430226 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6625931880 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_oxole_optmin_B3LYP_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7023057. 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(RB3LYP) = -267.110479103 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 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. Keep R1 ints in memory in canonical form, NReq=6983111. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.05D-15 3.33D-09 XBig12= 4.56D+01 5.35D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.05D-15 3.33D-09 XBig12= 1.13D+01 8.87D-01. 27 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 8.73D-02 8.71D-02. 27 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.61D-04 4.67D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 5.20D-07 1.62D-04. 18 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 4.29D-10 3.85D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 3.51D-13 1.00D-07. 1 vectors produced by pass 7 Test12= 4.05D-15 3.33D-09 XBig12= 2.96D-16 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 157 with 30 vectors. Isotropic polarizability for W= 0.000000 33.24 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17677 -19.17675 -10.29283 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10930 -1.01364 -0.76948 -0.65008 -0.61311 Alpha occ. eigenvalues -- -0.53938 -0.50517 -0.45205 -0.44142 -0.38873 Alpha occ. eigenvalues -- -0.36713 -0.35248 -0.33770 -0.19594 Alpha virt. eigenvalues -- 0.03797 0.11562 0.11924 0.13055 0.14114 Alpha virt. eigenvalues -- 0.16652 0.16679 0.19468 0.32420 0.39148 Alpha virt. eigenvalues -- 0.48284 0.51815 0.53320 0.54519 0.58045 Alpha virt. eigenvalues -- 0.60433 0.62295 0.66866 0.72949 0.80968 Alpha virt. eigenvalues -- 0.82787 0.83255 0.86841 0.89893 0.96009 Alpha virt. eigenvalues -- 1.00701 1.03439 1.05748 1.05961 1.15364 Alpha virt. eigenvalues -- 1.21342 1.28714 1.39390 1.44132 1.45433 Alpha virt. eigenvalues -- 1.51824 1.57131 1.68537 1.71642 1.86120 Alpha virt. eigenvalues -- 1.91132 1.93714 1.97937 1.99318 2.06409 Alpha virt. eigenvalues -- 2.14247 2.18733 2.24269 2.26743 2.37796 Alpha virt. eigenvalues -- 2.42045 2.52268 2.55133 2.68955 2.71576 Alpha virt. eigenvalues -- 2.72861 2.86861 2.90449 3.10268 3.91135 Alpha virt. eigenvalues -- 4.02917 4.14600 4.29395 4.33731 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824478 0.629378 -0.060692 0.372557 -0.041790 0.007487 2 C 0.629378 4.824652 -0.060694 -0.041807 0.372553 0.007490 3 C -0.060692 -0.060694 4.655114 0.006380 0.006379 0.352137 4 H 0.372557 -0.041807 0.006380 0.529495 0.000923 -0.000052 5 H -0.041790 0.372553 0.006379 0.000923 0.529472 -0.000051 6 H 0.007487 0.007490 0.352137 -0.000052 -0.000051 0.673626 7 H 0.004575 0.004578 0.370646 -0.000197 -0.000198 -0.067022 8 O 0.249841 -0.046096 0.264337 -0.034824 0.002674 -0.054130 9 O -0.046089 0.249785 0.264466 0.002675 -0.034823 -0.054117 7 8 9 1 C 0.004575 0.249841 -0.046089 2 C 0.004578 -0.046096 0.249785 3 C 0.370646 0.264337 0.264466 4 H -0.000197 -0.034824 0.002675 5 H -0.000198 0.002674 -0.034823 6 H -0.067022 -0.054130 -0.054117 7 H 0.593393 -0.032254 -0.032283 8 O -0.032254 8.165859 -0.042683 9 O -0.032283 -0.042683 8.165791 Mulliken charges: 1 1 C 0.060254 2 C 0.060161 3 C 0.201927 4 H 0.164851 5 H 0.164860 6 H 0.134632 7 H 0.158762 8 O -0.472725 9 O -0.472721 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225105 2 C 0.225021 3 C 0.495320 8 O -0.472725 9 O -0.472721 APT charges: 1 1 C 0.237764 2 C 0.237389 3 C 0.769965 4 H 0.082431 5 H 0.082486 6 H -0.097132 7 H -0.046127 8 O -0.633390 9 O -0.633388 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.320195 2 C 0.319876 3 C 0.626706 8 O -0.633390 9 O -0.633388 Electronic spatial extent (au): = 296.4343 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5946 Y= 0.0002 Z= 0.3874 Tot= 0.7096 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0484 YY= -30.8552 ZZ= -29.5566 XY= 0.0024 XZ= 0.1001 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7717 YY= -3.0352 ZZ= -1.7365 XY= 0.0024 XZ= 0.1001 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1017 YYY= 0.0073 ZZZ= -0.8339 XYY= 6.3071 XXY= -0.0042 XXZ= -0.3975 XZZ= -3.2722 YZZ= -0.0015 YYZ= 0.3637 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6619 YYYY= -155.0408 ZZZZ= -35.1714 XXXY= -0.0062 XXXZ= 3.0395 YYYX= 0.0094 YYYZ= 0.0020 ZZZX= -0.1112 ZZZY= -0.0001 XXYY= -46.7622 XXZZ= -36.6549 YYZZ= -32.2960 XXYZ= 0.0031 YYXZ= 0.0871 ZZXY= -0.0008 N-N= 1.776625931880D+02 E-N=-9.803311080823D+02 KE= 2.647884447416D+02 Exact polarizability: 40.130 0.002 37.496 -0.076 0.000 22.089 Approx polarizability: 51.836 0.000 68.276 0.489 -0.002 30.554 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 --- -2.8528 -0.0003 0.0007 0.0013 5.2840 6.3231 Low frequencies --- 152.2947 509.6297 715.5801 Diagonal vibrational polarizability: 4.9490018 3.8901922 16.6287854 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 -- 152.2946 509.6297 715.5801 Red. masses -- 2.6200 4.5526 1.4512 Frc consts -- 0.0358 0.6967 0.4378 IR Inten -- 11.2998 0.1344 43.9526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.10 -0.01 0.00 0.34 0.02 0.00 0.09 2 6 -0.02 0.00 0.10 0.01 0.00 -0.34 0.02 0.00 0.09 3 6 0.06 0.00 0.18 0.00 -0.07 0.00 -0.04 0.00 -0.01 4 1 -0.03 0.00 0.21 -0.03 -0.01 0.58 0.01 -0.05 -0.69 5 1 -0.03 0.00 0.21 0.03 -0.01 -0.58 0.02 0.05 -0.69 6 1 0.55 0.00 0.37 0.00 -0.13 0.00 -0.07 0.00 -0.01 7 1 -0.25 0.00 0.54 0.00 0.03 0.00 -0.04 0.00 -0.01 8 8 -0.01 0.02 -0.18 -0.01 0.03 -0.18 0.00 0.09 -0.02 9 8 -0.01 -0.02 -0.18 0.01 0.03 0.18 0.00 -0.09 -0.02 4 5 6 A A A Frequencies -- 724.7268 780.3899 885.4209 Red. masses -- 3.5985 1.2719 8.1861 Frc consts -- 1.1136 0.4564 3.7812 IR Inten -- 13.3073 0.2012 15.8400 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 -0.07 0.00 0.01 -0.11 -0.19 0.33 0.00 2 6 0.11 -0.01 -0.07 0.00 0.01 0.11 0.19 0.33 0.00 3 6 -0.13 0.00 0.05 0.00 -0.01 0.00 0.00 -0.26 0.00 4 1 -0.13 -0.21 0.53 -0.06 -0.01 0.70 -0.21 0.34 -0.16 5 1 -0.13 0.21 0.53 0.06 -0.01 -0.69 0.20 0.34 0.16 6 1 -0.34 0.00 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 7 1 -0.08 0.00 -0.04 0.00 0.01 0.00 0.00 0.24 0.00 8 8 -0.01 0.26 0.00 -0.01 0.00 -0.01 -0.28 -0.18 0.00 9 8 -0.01 -0.26 0.00 0.01 0.00 0.01 0.28 -0.18 0.00 7 8 9 A A A Frequencies -- 943.8904 1008.8220 1023.7762 Red. masses -- 3.4688 4.6318 5.4033 Frc consts -- 1.8208 2.7774 3.3367 IR Inten -- 90.8986 15.8353 15.8477 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.02 0.32 -0.03 -0.01 -0.22 0.00 -0.02 2 6 -0.05 0.03 -0.02 -0.32 -0.03 0.01 -0.21 0.00 -0.02 3 6 0.00 0.34 0.00 0.01 -0.14 0.00 0.45 0.00 -0.12 4 1 0.33 0.32 0.10 0.49 0.16 -0.01 -0.33 -0.08 0.01 5 1 -0.33 0.32 -0.10 -0.50 0.16 0.01 -0.31 0.08 0.01 6 1 0.00 0.18 0.00 0.01 0.38 0.00 0.49 -0.01 -0.08 7 1 0.00 0.58 0.00 0.01 0.11 0.00 0.39 0.00 -0.05 8 8 0.02 -0.19 -0.04 -0.19 0.05 0.00 -0.01 0.16 0.07 9 8 -0.02 -0.19 0.04 0.19 0.05 0.00 -0.02 -0.17 0.07 10 11 12 A A A Frequencies -- 1121.0532 1167.1502 1205.5094 Red. masses -- 1.7700 1.5623 2.3191 Frc consts -- 1.3106 1.2539 1.9857 IR Inten -- 34.2735 14.5255 171.0098 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.06 -0.01 0.02 -0.03 0.01 0.11 0.02 0.01 2 6 -0.11 -0.06 -0.01 0.02 0.03 0.01 0.11 -0.02 0.01 3 6 -0.04 0.00 0.09 0.09 0.00 0.16 0.12 0.00 -0.03 4 1 0.31 0.54 0.03 -0.13 -0.20 -0.03 0.50 0.44 0.04 5 1 0.31 -0.54 0.03 -0.13 0.20 -0.03 0.50 -0.43 0.04 6 1 -0.32 0.00 -0.01 -0.58 0.00 -0.09 0.05 0.00 -0.05 7 1 0.19 0.00 -0.16 0.59 0.00 -0.37 0.10 0.00 -0.02 8 8 0.08 0.04 -0.02 -0.04 -0.03 -0.05 -0.17 0.02 0.00 9 8 0.08 -0.04 -0.02 -0.04 0.03 -0.05 -0.17 -0.02 0.00 13 14 15 A A A Frequencies -- 1220.5646 1315.5615 1466.6499 Red. masses -- 1.0787 1.2803 1.3628 Frc consts -- 0.9469 1.3055 1.7271 IR Inten -- 0.7439 2.4646 8.3090 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.08 0.06 0.01 -0.06 -0.04 -0.01 2 6 -0.03 0.00 -0.01 -0.08 0.06 -0.01 0.06 -0.04 0.01 3 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 4 1 -0.06 -0.10 0.00 -0.40 -0.46 -0.04 0.12 0.17 0.01 5 1 0.06 -0.10 0.00 0.40 -0.46 0.04 -0.12 0.17 -0.01 6 1 0.00 -0.63 0.00 0.00 0.45 0.00 0.00 0.71 0.00 7 1 0.00 0.76 0.00 0.00 0.16 0.00 0.00 0.62 0.00 8 8 0.01 0.01 0.03 0.02 -0.04 -0.01 0.05 0.02 0.00 9 8 -0.01 0.02 -0.03 -0.02 -0.04 0.01 -0.05 0.02 0.00 16 17 18 A A A Frequencies -- 1567.3700 1702.9104 2974.2378 Red. masses -- 1.1056 5.8159 1.0724 Frc consts -- 1.6002 9.9370 5.5895 IR Inten -- 7.2705 29.6283 125.7656 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.07 0.46 0.01 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.07 -0.46 0.01 0.00 0.00 0.00 3 6 -0.09 0.00 0.02 0.03 0.00 0.01 0.04 0.00 -0.07 4 1 0.01 0.00 0.00 -0.52 -0.04 -0.05 0.00 0.00 0.00 5 1 0.01 0.00 0.00 -0.52 0.04 -0.05 0.00 0.00 0.00 6 1 0.65 0.00 0.27 0.04 0.00 0.00 -0.33 0.00 0.92 7 1 0.45 0.00 -0.54 0.07 0.00 -0.03 -0.12 0.00 -0.13 8 8 -0.01 0.01 0.00 -0.03 -0.04 -0.01 0.00 0.00 0.00 9 8 -0.01 -0.01 0.00 -0.03 0.04 -0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 3115.4822 3300.7527 3326.1314 Red. masses -- 1.0977 1.0885 1.1130 Frc consts -- 6.2774 6.9874 7.2549 IR Inten -- 50.2957 1.4516 1.6053 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.04 0.00 -0.04 0.05 0.00 2 6 0.00 0.00 0.00 0.04 0.04 0.00 -0.05 -0.05 0.00 3 6 -0.06 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.00 0.00 0.52 -0.48 0.03 0.51 -0.48 0.03 5 1 0.01 0.00 0.00 -0.52 -0.48 -0.03 0.51 0.48 0.03 6 1 -0.06 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.01 7 1 0.72 0.00 0.67 0.00 0.00 0.00 -0.01 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 201.60379 210.82365 397.25561 X -0.00103 0.99999 -0.00425 Y 1.00000 0.00103 0.00001 Z -0.00001 0.00425 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42962 0.41084 0.21803 Rotational constants (GHZ): 8.95192 8.56043 4.54302 Zero-point vibrational energy 180803.0 (Joules/Mol) 43.21296 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 219.12 733.24 1029.56 1042.72 1122.81 (Kelvin) 1273.92 1358.05 1451.47 1472.98 1612.94 1679.27 1734.46 1756.12 1892.80 2110.18 2255.09 2450.11 4279.26 4482.48 4749.04 4785.56 Zero-point correction= 0.068864 (Hartree/Particle) Thermal correction to Energy= 0.073115 Thermal correction to Enthalpy= 0.074059 Thermal correction to Gibbs Free Energy= 0.041835 Sum of electronic and zero-point Energies= -267.041615 Sum of electronic and thermal Energies= -267.037364 Sum of electronic and thermal Enthalpies= -267.036420 Sum of electronic and thermal Free Energies= -267.068645 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.880 14.242 67.822 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.338 Vibrational 44.103 8.281 4.744 Vibration 1 0.619 1.900 2.643 Vibration 2 0.865 1.229 0.634 Q Log10(Q) Ln(Q) Total Bot 0.572139D-19 -19.242498 -44.307489 Total V=0 0.270883D+13 12.432782 28.627539 Vib (Bot) 0.511996D-31 -31.290734 -72.049577 Vib (Bot) 1 0.133054D+01 0.124027 0.285583 Vib (Bot) 2 0.319729D+00 -0.495218 -1.140282 Vib (V=0) 0.242408D+01 0.384546 0.885451 Vib (V=0) 1 0.192138D+01 0.283614 0.653045 Vib (V=0) 2 0.109349D+01 0.038814 0.089371 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465147D+05 4.667590 10.747524 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074934 -0.000071691 -0.000007565 2 6 0.000092724 0.000117663 0.000015044 3 6 -0.000049326 -0.000058899 0.000013594 4 1 0.000011746 0.000000671 -0.000007793 5 1 -0.000018834 -0.000028093 0.000004104 6 1 0.000017520 0.000012401 -0.000016802 7 1 0.000015982 -0.000007569 0.000002438 8 8 0.000053338 0.000045409 0.000016141 9 8 -0.000048216 -0.000009892 -0.000019160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117663 RMS 0.000043010 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062188 RMS 0.000019665 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 --- 0.00280 0.01130 0.02190 0.03492 0.08372 Eigenvalues --- 0.09253 0.10351 0.10680 0.11507 0.12082 Eigenvalues --- 0.20761 0.26508 0.26672 0.29228 0.32180 Eigenvalues --- 0.34984 0.37901 0.38480 0.38963 0.42461 Eigenvalues --- 0.58860 Angle between quadratic step and forces= 51.64 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013916 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51342 0.00006 0.00000 0.00012 0.00012 2.51355 R2 2.03791 -0.00001 0.00000 -0.00003 -0.00003 2.03787 R3 2.62543 0.00002 0.00000 0.00017 0.00017 2.62560 R4 2.03788 -0.00001 0.00000 0.00000 0.00000 2.03787 R5 2.62586 -0.00005 0.00000 -0.00026 -0.00026 2.62560 R6 2.08606 0.00002 0.00000 0.00009 0.00009 2.08616 R7 2.06616 0.00001 0.00000 0.00004 0.00004 2.06620 R8 2.69881 -0.00004 0.00000 -0.00031 -0.00031 2.69849 R9 2.69834 0.00002 0.00000 0.00016 0.00016 2.69849 A1 2.31337 0.00002 0.00000 0.00021 0.00021 2.31358 A2 1.92825 -0.00003 0.00000 -0.00019 -0.00019 1.92806 A3 2.04063 0.00001 0.00000 -0.00001 -0.00001 2.04062 A4 2.31400 -0.00003 0.00000 -0.00042 -0.00042 2.31358 A5 1.92795 0.00000 0.00000 0.00011 0.00011 1.92806 A6 2.04032 0.00003 0.00000 0.00030 0.00030 2.04062 A7 1.93595 -0.00001 0.00000 -0.00012 -0.00012 1.93583 A8 1.90998 0.00001 0.00000 0.00021 0.00021 1.91019 A9 1.91035 -0.00001 0.00000 -0.00016 -0.00016 1.91019 A10 1.91591 -0.00001 0.00000 0.00003 0.00003 1.91594 A11 1.91591 0.00001 0.00000 0.00003 0.00003 1.91594 A12 1.87471 0.00001 0.00000 0.00001 0.00001 1.87472 A13 1.81615 0.00001 0.00000 0.00006 0.00006 1.81621 A14 1.81625 0.00001 0.00000 -0.00004 -0.00004 1.81621 D1 -0.00057 0.00001 0.00000 0.00057 0.00057 0.00000 D2 3.09249 0.00000 0.00000 0.00032 0.00032 3.09281 D3 -3.09317 0.00000 0.00000 0.00036 0.00036 -3.09281 D4 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D5 -0.19820 0.00000 0.00000 -0.00018 -0.00018 -0.19838 D6 2.98387 0.00000 0.00000 -0.00037 -0.00037 2.98351 D7 0.19840 0.00000 0.00000 -0.00002 -0.00002 0.19838 D8 -2.98325 -0.00001 0.00000 -0.00025 -0.00025 -2.98351 D9 -1.75531 0.00000 0.00000 0.00024 0.00024 -1.75507 D10 2.39938 0.00001 0.00000 0.00024 0.00024 2.39962 D11 0.31705 0.00000 0.00000 0.00017 0.00017 0.31723 D12 1.75501 0.00001 0.00000 0.00006 0.00006 1.75507 D13 -2.39945 0.00000 0.00000 -0.00017 -0.00017 -2.39962 D14 -0.31712 0.00000 0.00000 -0.00011 -0.00011 -0.31723 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000444 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-4.832006D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.33 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.0784 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3893 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3895 -DE/DX = 0.0 ! ! R6 R(3,6) 1.1039 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0934 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4281 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,4) 132.5464 -DE/DX = 0.0 ! ! A2 A(2,1,8) 110.4808 -DE/DX = 0.0 ! ! A3 A(4,1,8) 116.9196 -DE/DX = 0.0 ! ! A4 A(1,2,5) 132.5826 -DE/DX = 0.0 ! ! A5 A(1,2,9) 110.4635 -DE/DX = 0.0 ! ! A6 A(5,2,9) 116.9017 -DE/DX = 0.0 ! ! A7 A(6,3,7) 110.9217 -DE/DX = 0.0 ! ! A8 A(6,3,8) 109.4336 -DE/DX = 0.0 ! ! A9 A(6,3,9) 109.4549 -DE/DX = 0.0 ! ! A10 A(7,3,8) 109.7735 -DE/DX = 0.0 ! ! A11 A(7,3,9) 109.7735 -DE/DX = 0.0 ! ! A12 A(8,3,9) 107.413 -DE/DX = 0.0 ! ! A13 A(1,8,3) 104.0575 -DE/DX = 0.0 ! ! A14 A(2,9,3) 104.0632 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -0.0329 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 177.1867 -DE/DX = 0.0 ! ! D3 D(8,1,2,5) -177.2256 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0061 -DE/DX = 0.0 ! ! D5 D(2,1,8,3) -11.3559 -DE/DX = 0.0 ! ! D6 D(4,1,8,3) 170.9633 -DE/DX = 0.0 ! ! D7 D(1,2,9,3) 11.3676 -DE/DX = 0.0 ! ! D8 D(5,2,9,3) -170.9278 -DE/DX = 0.0 ! ! D9 D(6,3,8,1) -100.5721 -DE/DX = 0.0 ! ! D10 D(7,3,8,1) 137.4746 -DE/DX = 0.0 ! ! D11 D(9,3,8,1) 18.1659 -DE/DX = 0.0 ! ! D12 D(6,3,9,2) 100.5546 -DE/DX = 0.0 ! ! D13 D(7,3,9,2) -137.4784 -DE/DX = 0.0 ! ! D14 D(8,3,9,2) -18.1696 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RB3LYP|6-31G(d)|C3H4O2|YTS15|16-No v-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||Title Card Required||0,1|C,1.2561367236,0.4047168259,-0.1621 620509|C,1.2483389898,1.7303427798,-0.0540932425|C,3.3701815104,1.0736 401951,-0.0316034131|H,0.4712495883,-0.3192197372,-0.3133105813|H,0.45 54212155,2.4605031207,-0.0870985737|H,3.8337855301,1.1575694654,-1.029 9109782|H,4.1330425155,1.014320569,0.7494012198|O,2.5428214571,-0.0896 295488,0.0118048879|O,2.5296578398,2.2046645101,0.1990383419||Version= EM64W-G09RevD.01|State=1-A|HF=-267.1104791|RMSD=1.374e-009|RMSF=4.301e -005|ZeroPoint=0.0688642|Thermal=0.0731149|Dipole=-0.2235041,0.0123304 ,-0.1668472|DipoleDeriv=0.5569021,-0.346896,0.0758082,-0.3159566,0.272 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02,-0.00944009,0.02675028,0.34465968,-0.01916629,-0.00917304,0.0106108 8,-0.02907833,-0.02778691,-0.03836200,0.01153822,-0.02885108,-0.085133 74,-0.00045351,-0.00044412,0.00873639,0.00103883,0.00065715,-0.0013172 3,0.02470155,-0.02392180,0.00433207,-0.00876948,0.01413436,0.01331971, 0.00312388,0.00062752,-0.00065439,0.01706514,0.07475793,0.08846832||0. 00007493,0.00007169,0.00000757,-0.00009272,-0.00011766,-0.00001504,0.0 0004933,0.00005890,-0.00001359,-0.00001175,-0.00000067,0.00000779,0.00 001883,0.00002809,-0.00000410,-0.00001752,-0.00001240,0.00001680,-0.00 001598,0.00000757,-0.00000244,-0.00005334,-0.00004541,-0.00001614,0.00 004822,0.00000989,0.00001916|||@ A COMPLEXITY IS MERELY A DISARRANGEMENT OF SIMPLICITIES. -- G. O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 20:28:50 2017.