Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 180. 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 14-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercis e 2\13dioxole 631Gd.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; --------------- 1,3-dioxole PM6 --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.00561 0.67282 0.00001 C 1.00521 -0.67292 -0.00008 C -1.18334 0.00001 0.00003 O -0.30739 1.16703 0.00009 H 1.73913 1.44913 0.00003 H 1.73785 -1.45086 -0.00016 H -1.76081 0.00042 0.93352 O -0.30764 -1.16687 -0.00005 H -1.76085 0.00054 -0.93343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3457 estimate D2E/DX2 ! ! R2 R(1,4) 1.4029 estimate D2E/DX2 ! ! R3 R(1,5) 1.068 estimate D2E/DX2 ! ! R4 R(2,6) 1.0686 estimate D2E/DX2 ! ! R5 R(2,8) 1.4027 estimate D2E/DX2 ! ! R6 R(3,4) 1.4592 estimate D2E/DX2 ! ! R7 R(3,7) 1.0977 estimate D2E/DX2 ! ! R8 R(3,8) 1.4589 estimate D2E/DX2 ! ! R9 R(3,9) 1.0977 estimate D2E/DX2 ! ! A1 A(2,1,4) 110.6094 estimate D2E/DX2 ! ! A2 A(2,1,5) 136.6407 estimate D2E/DX2 ! ! A3 A(4,1,5) 112.7499 estimate D2E/DX2 ! ! A4 A(1,2,6) 136.7009 estimate D2E/DX2 ! ! A5 A(1,2,8) 110.6354 estimate D2E/DX2 ! ! A6 A(6,2,8) 112.6637 estimate D2E/DX2 ! ! A7 A(4,3,7) 108.39 estimate D2E/DX2 ! ! A8 A(4,3,8) 106.2218 estimate D2E/DX2 ! ! A9 A(4,3,9) 108.3901 estimate D2E/DX2 ! ! A10 A(7,3,8) 108.4289 estimate D2E/DX2 ! ! A11 A(7,3,9) 116.5142 estimate D2E/DX2 ! ! A12 A(8,3,9) 108.4289 estimate D2E/DX2 ! ! A13 A(1,4,3) 106.2652 estimate D2E/DX2 ! ! A14 A(2,8,3) 106.2682 estimate D2E/DX2 ! ! D1 D(4,1,2,6) 180.0 estimate D2E/DX2 ! ! D2 D(4,1,2,8) -0.0006 estimate D2E/DX2 ! ! D3 D(5,1,2,6) 0.0002 estimate D2E/DX2 ! ! D4 D(5,1,2,8) 179.9996 estimate D2E/DX2 ! ! D5 D(2,1,4,3) -0.0004 estimate D2E/DX2 ! ! D6 D(5,1,4,3) 179.9994 estimate D2E/DX2 ! ! D7 D(1,2,8,3) 0.0013 estimate D2E/DX2 ! ! D8 D(6,2,8,3) -179.9991 estimate D2E/DX2 ! ! D9 D(7,3,4,1) 116.3401 estimate D2E/DX2 ! ! D10 D(8,3,4,1) 0.0011 estimate D2E/DX2 ! ! D11 D(9,3,4,1) -116.3378 estimate D2E/DX2 ! ! D12 D(4,3,8,2) -0.0015 estimate D2E/DX2 ! ! D13 D(7,3,8,2) -116.3143 estimate D2E/DX2 ! ! D14 D(9,3,8,2) 116.3114 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 1.005609 0.672817 0.000008 2 6 0 1.005212 -0.672916 -0.000081 3 6 0 -1.183336 0.000014 0.000033 4 8 0 -0.307390 1.167028 0.000088 5 1 0 1.739125 1.449134 0.000030 6 1 0 1.737854 -1.450862 -0.000159 7 1 0 -1.760812 0.000423 0.933519 8 8 0 -0.307639 -1.166868 -0.000053 9 1 0 -1.760845 0.000535 -0.933433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345733 0.000000 3 C 2.290010 2.289667 0.000000 4 O 1.402929 2.260159 1.459179 0.000000 5 H 1.068042 2.245378 3.262013 2.065867 0.000000 6 H 2.246374 1.068627 3.261655 3.322103 2.899996 7 H 2.996104 2.995978 1.097668 2.084393 3.901247 8 O 2.260323 1.402700 1.458924 2.333896 3.321552 9 H 2.996088 2.995956 1.097668 2.084394 3.901228 6 7 8 9 6 H 0.000000 7 H 3.901108 0.000000 8 O 2.065114 2.084667 0.000000 9 H 3.901083 1.866952 2.084667 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 -1.005606 -0.672821 0.000008 2 6 0 -1.005215 0.672912 -0.000081 3 6 0 1.183336 -0.000009 0.000033 4 8 0 0.307394 -1.167027 0.000088 5 1 0 -1.739119 -1.449141 0.000030 6 1 0 -1.737860 1.450855 -0.000159 7 1 0 1.760812 -0.000416 0.933519 8 8 0 0.307635 1.166869 -0.000053 9 1 0 1.760845 -0.000528 -0.933433 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6854509 8.3640187 4.3908944 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 175.3360403535 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= 2.24D-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) = -267.106605246 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0094 ********************************************************************** 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 -- -19.17367 -19.17361 -10.29579 -10.23691 -10.23611 Alpha occ. eigenvalues -- -1.09064 -1.00142 -0.76499 -0.64610 -0.61210 Alpha occ. eigenvalues -- -0.53385 -0.50152 -0.44683 -0.43637 -0.38895 Alpha occ. eigenvalues -- -0.35568 -0.34940 -0.34079 -0.19195 Alpha virt. eigenvalues -- 0.03768 0.10285 0.11407 0.12125 0.14656 Alpha virt. eigenvalues -- 0.15791 0.16645 0.17909 0.32461 0.38292 Alpha virt. eigenvalues -- 0.48030 0.51545 0.52300 0.53600 0.58376 Alpha virt. eigenvalues -- 0.59640 0.62278 0.68284 0.73443 0.81346 Alpha virt. eigenvalues -- 0.81996 0.83613 0.87423 0.89737 0.96946 Alpha virt. eigenvalues -- 0.98988 1.02672 1.05116 1.06930 1.14506 Alpha virt. eigenvalues -- 1.20200 1.36126 1.39308 1.41130 1.45097 Alpha virt. eigenvalues -- 1.53352 1.57851 1.67362 1.71406 1.86905 Alpha virt. eigenvalues -- 1.90658 1.90854 1.93889 1.99397 2.03596 Alpha virt. eigenvalues -- 2.17774 2.17848 2.18682 2.21486 2.34535 Alpha virt. eigenvalues -- 2.38379 2.52182 2.52909 2.67717 2.70552 Alpha virt. eigenvalues -- 2.73186 2.82444 2.87552 3.08713 3.91578 Alpha virt. eigenvalues -- 3.97619 4.13492 4.29644 4.34975 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.821952 0.621715 -0.055741 0.245999 0.373848 -0.039711 2 C 0.621715 4.821903 -0.055781 -0.041471 -0.039767 0.373773 3 C -0.055741 -0.055781 4.664261 0.253198 0.006291 0.006302 4 O 0.245999 -0.041471 0.253198 8.188170 -0.037279 0.002620 5 H 0.373848 -0.039767 0.006291 -0.037279 0.528692 0.000581 6 H -0.039711 0.373773 0.006302 0.002620 0.000581 0.528779 7 H 0.005022 0.005024 0.360152 -0.041506 -0.000176 -0.000177 8 O -0.041519 0.246160 0.253288 -0.038869 0.002621 -0.037343 9 H 0.005022 0.005024 0.360151 -0.041508 -0.000176 -0.000177 7 8 9 1 C 0.005022 -0.041519 0.005022 2 C 0.005024 0.246160 0.005024 3 C 0.360152 0.253288 0.360151 4 O -0.041506 -0.038869 -0.041508 5 H -0.000176 0.002621 -0.000176 6 H -0.000177 -0.037343 -0.000177 7 H 0.617619 -0.041485 -0.060973 8 O -0.041485 8.187709 -0.041487 9 H -0.060973 -0.041487 0.617624 Mulliken charges: 1 1 C 0.063414 2 C 0.063420 3 C 0.207878 4 O -0.489354 5 H 0.165364 6 H 0.165352 7 H 0.156501 8 O -0.489075 9 H 0.156500 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.228778 2 C 0.228773 3 C 0.520879 4 O -0.489354 8 O -0.489075 Electronic spatial extent (au): = 302.8415 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4452 Y= 0.0014 Z= 0.0000 Tot= 0.4452 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0992 YY= -30.8921 ZZ= -29.3182 XY= -0.0003 XZ= 0.0002 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6706 YY= -3.1222 ZZ= -1.5484 XY= -0.0003 XZ= 0.0002 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4946 YYY= 0.0100 ZZZ= 0.0004 XYY= -6.8258 XXY= -0.0059 XXZ= -0.0001 XZZ= 3.9346 YZZ= -0.0009 YYZ= -0.0003 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.3887 YYYY= -158.7798 ZZZZ= -33.6660 XXXY= 0.0130 XXXZ= -0.0018 YYYX= -0.0077 YYYZ= 0.0037 ZZZX= -0.0026 ZZZY= 0.0041 XXYY= -47.7243 XXZZ= -36.4895 YYZZ= -32.9802 XXYZ= 0.0007 YYXZ= -0.0005 ZZXY= 0.0004 N-N= 1.753360403535D+02 E-N=-9.756739384206D+02 KE= 2.646203476954D+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 -0.019843754 -0.018173474 -0.000001153 2 6 -0.019432819 0.017711515 0.000002530 3 6 0.034760608 0.000138405 -0.000000611 4 8 -0.002223344 -0.012818653 -0.000000406 5 1 0.010089060 0.000684976 -0.000000415 6 1 0.009893480 -0.000283355 -0.000000302 7 1 -0.005415712 -0.000041919 -0.005759015 8 8 -0.002411894 0.012824906 0.000000352 9 1 -0.005415625 -0.000042401 0.005759019 ------------------------------------------------------------------- Cartesian Forces: Max 0.034760608 RMS 0.011036089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020680163 RMS 0.006551598 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 --- 0.01058 0.02020 0.02409 0.02640 0.07753 Eigenvalues --- 0.10076 0.11299 0.11673 0.16000 0.16000 Eigenvalues --- 0.22530 0.23577 0.33941 0.33941 0.35127 Eigenvalues --- 0.36209 0.37404 0.37479 0.42885 0.44658 Eigenvalues --- 0.53481 RFO step: Lambda=-5.45399331D-03 EMin= 1.05841665D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02524103 RMS(Int)= 0.00068121 Iteration 2 RMS(Cart)= 0.00064340 RMS(Int)= 0.00023193 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00023193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54307 -0.02068 0.00000 -0.03679 -0.03697 2.50610 R2 2.65115 -0.01024 0.00000 -0.02250 -0.02256 2.62859 R3 2.01831 0.00743 0.00000 0.01953 0.01953 2.03784 R4 2.01941 0.00699 0.00000 0.01842 0.01842 2.03783 R5 2.65072 -0.01009 0.00000 -0.02213 -0.02220 2.62852 R6 2.75745 -0.01488 0.00000 -0.03935 -0.03921 2.71824 R7 2.07429 -0.00205 0.00000 -0.00594 -0.00594 2.06835 R8 2.75697 -0.01484 0.00000 -0.03919 -0.03905 2.71791 R9 2.07429 -0.00205 0.00000 -0.00594 -0.00594 2.06835 A1 1.93050 0.00237 0.00000 0.00737 0.00724 1.93774 A2 2.38483 -0.00811 0.00000 -0.04554 -0.04548 2.33935 A3 1.96786 0.00574 0.00000 0.03817 0.03824 2.00609 A4 2.38588 -0.00820 0.00000 -0.04621 -0.04615 2.33973 A5 1.93095 0.00225 0.00000 0.00689 0.00676 1.93771 A6 1.96635 0.00595 0.00000 0.03932 0.03939 2.00574 A7 1.89176 0.00108 0.00000 0.01433 0.01377 1.90553 A8 1.85392 0.00447 0.00000 0.02760 0.02738 1.88130 A9 1.89176 0.00108 0.00000 0.01433 0.01377 1.90553 A10 1.89244 0.00101 0.00000 0.01368 0.01312 1.90556 A11 2.03356 -0.00756 0.00000 -0.07481 -0.07479 1.95877 A12 1.89244 0.00101 0.00000 0.01369 0.01312 1.90556 A13 1.85468 -0.00455 0.00000 -0.02097 -0.02073 1.83394 A14 1.85473 -0.00455 0.00000 -0.02089 -0.02065 1.83408 D1 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D2 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D6 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D7 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D8 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D9 2.03052 0.00400 0.00000 0.03713 0.03747 2.06799 D10 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D11 -2.03048 -0.00400 0.00000 -0.03712 -0.03746 -2.06794 D12 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D13 -2.03007 -0.00405 0.00000 -0.03757 -0.03790 -2.06797 D14 2.03002 0.00405 0.00000 0.03758 0.03791 2.06792 Item Value Threshold Converged? Maximum Force 0.020680 0.000450 NO RMS Force 0.006552 0.000300 NO Maximum Displacement 0.070654 0.001800 NO RMS Displacement 0.025594 0.001200 NO Predicted change in Energy=-2.809100D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986034 0.662789 0.000005 2 6 0 0.985652 -0.663380 -0.000077 3 6 0 -1.160097 0.000233 0.000033 4 8 0 -0.312210 1.162202 0.000093 5 1 0 1.761514 1.412142 0.000022 6 1 0 1.760410 -1.413473 -0.000153 7 1 0 -1.770317 0.000335 0.908666 8 8 0 -0.312860 -1.161996 -0.000056 9 1 0 -1.770348 0.000453 -0.908581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326169 0.000000 3 C 2.246076 2.246023 0.000000 4 O 1.390989 2.239910 1.438431 0.000000 5 H 1.078378 2.215796 3.244888 2.088732 0.000000 6 H 2.215970 1.078373 3.244676 3.306033 2.825615 7 H 2.976908 2.976861 1.094525 2.074010 3.910584 8 O 2.239858 1.390953 1.438258 2.324198 3.305936 9 H 2.976888 2.976843 1.094525 2.074009 3.910560 6 7 8 9 6 H 0.000000 7 H 3.910350 0.000000 8 O 2.088465 2.073879 0.000000 9 H 3.910330 1.817247 2.073880 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 -0.989916 -0.662905 0.000005 2 6 0 -0.989653 0.663264 -0.000077 3 6 0 1.156156 -0.000157 0.000032 4 8 0 0.308373 -1.162202 0.000092 5 1 0 -1.765329 -1.412328 0.000021 6 1 0 -1.764477 1.413288 -0.000153 7 1 0 1.766376 -0.000205 0.908666 8 8 0 0.308814 1.161996 -0.000056 9 1 0 1.766407 -0.000322 -0.908581 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8927230 8.5021685 4.4746145 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 177.0003172169 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= 2.17D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 2\13dioxole 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000012 Ang= 0.00 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) = -267.109879345 A.U. after 11 cycles NFock= 11 Conv=0.61D-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 -0.002471264 0.006123624 0.000000652 2 6 -0.002492407 -0.006141299 -0.000000536 3 6 0.008859213 0.000042270 -0.000000048 4 8 -0.000717590 -0.005555981 -0.000000409 5 1 0.002007323 -0.002178544 -0.000000165 6 1 0.002039871 0.002203357 0.000000005 7 1 -0.003251919 0.000006411 0.000236571 8 8 -0.000721347 0.005493942 0.000000493 9 1 -0.003251879 0.000006219 -0.000236564 ------------------------------------------------------------------- Cartesian Forces: Max 0.008859213 RMS 0.003145612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003647852 RMS 0.001559483 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= -3.27D-03 DEPred=-2.81D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 5.0454D-01 4.9419D-01 Trust test= 1.17D+00 RLast= 1.65D-01 DXMaxT set to 4.94D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01053 0.02035 0.02375 0.02618 0.07372 Eigenvalues --- 0.08613 0.11605 0.11959 0.14030 0.16000 Eigenvalues --- 0.22521 0.24512 0.33118 0.33941 0.34704 Eigenvalues --- 0.36227 0.37437 0.38010 0.42865 0.44604 Eigenvalues --- 0.57001 RFO step: Lambda=-3.91739923D-04 EMin= 1.05335169D-02 Quartic linear search produced a step of 0.22419. Iteration 1 RMS(Cart)= 0.01300946 RMS(Int)= 0.00016126 Iteration 2 RMS(Cart)= 0.00014445 RMS(Int)= 0.00006669 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50610 0.00124 -0.00829 0.00930 0.00097 2.50706 R2 2.62859 -0.00142 -0.00506 0.00009 -0.00498 2.62361 R3 2.03784 -0.00007 0.00438 -0.00338 0.00099 2.03883 R4 2.03783 -0.00007 0.00413 -0.00319 0.00093 2.03876 R5 2.62852 -0.00138 -0.00498 0.00015 -0.00484 2.62368 R6 2.71824 -0.00300 -0.00879 -0.00448 -0.01323 2.70501 R7 2.06835 0.00201 -0.00133 0.00820 0.00687 2.07522 R8 2.71791 -0.00294 -0.00875 -0.00427 -0.01299 2.70493 R9 2.06835 0.00201 -0.00133 0.00820 0.00687 2.07522 A1 1.93774 -0.00117 0.00162 -0.00561 -0.00402 1.93372 A2 2.33935 -0.00243 -0.01020 -0.01302 -0.02320 2.31614 A3 2.00609 0.00360 0.00857 0.01864 0.02723 2.03332 A4 2.33973 -0.00247 -0.01035 -0.01322 -0.02354 2.31619 A5 1.93771 -0.00118 0.00152 -0.00555 -0.00407 1.93365 A6 2.00574 0.00365 0.00883 0.01876 0.02761 2.03335 A7 1.90553 0.00076 0.00309 0.00575 0.00868 1.91421 A8 1.88130 -0.00046 0.00614 -0.00682 -0.00076 1.88055 A9 1.90553 0.00076 0.00309 0.00575 0.00868 1.91421 A10 1.90556 0.00077 0.00294 0.00596 0.00874 1.91430 A11 1.95877 -0.00255 -0.01677 -0.01631 -0.03305 1.92572 A12 1.90556 0.00077 0.00294 0.00595 0.00874 1.91430 A13 1.83394 0.00142 -0.00465 0.00905 0.00447 1.83842 A14 1.83408 0.00139 -0.00463 0.00894 0.00437 1.83845 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D5 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 D6 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D7 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D8 -3.14158 0.00000 0.00000 0.00001 0.00000 -3.14158 D9 2.06799 0.00109 0.00840 0.00641 0.01491 2.08290 D10 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D11 -2.06794 -0.00109 -0.00840 -0.00641 -0.01491 -2.08285 D12 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D13 -2.06797 -0.00108 -0.00850 -0.00628 -0.01488 -2.08285 D14 2.06792 0.00108 0.00850 0.00627 0.01487 2.08279 Item Value Threshold Converged? Maximum Force 0.003648 0.000450 NO RMS Force 0.001559 0.000300 NO Maximum Displacement 0.033591 0.001800 NO RMS Displacement 0.013022 0.001200 NO Predicted change in Energy=-3.257047D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.984427 0.662958 0.000007 2 6 0 0.984056 -0.663723 -0.000079 3 6 0 -1.157627 0.000254 0.000033 4 8 0 -0.313355 1.156196 0.000092 5 1 0 1.777467 1.394479 0.000022 6 1 0 1.776626 -1.395698 -0.000157 7 1 0 -1.784857 0.000442 0.901443 8 8 0 -0.314074 -1.156156 -0.000051 9 1 0 -1.784884 0.000552 -0.901358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326681 0.000000 3 C 2.242225 2.242247 0.000000 4 O 1.388352 2.235034 1.431432 0.000000 5 H 1.078904 2.205832 3.249406 2.104356 0.000000 6 H 2.205820 1.078868 3.249388 3.298512 2.790177 7 H 2.986712 2.986760 1.098161 2.076901 3.930146 8 O 2.235013 1.388392 1.431385 2.312352 3.298527 9 H 2.986692 2.986736 1.098161 2.076902 3.930123 6 7 8 9 6 H 0.000000 7 H 3.930172 0.000000 8 O 2.104379 2.076923 0.000000 9 H 3.930144 1.802801 2.076923 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 -0.988697 -0.663338 0.000006 2 6 0 -0.988730 0.663343 -0.000080 3 6 0 1.153155 0.000020 0.000032 4 8 0 0.309235 -1.156180 0.000091 5 1 0 -1.781514 -1.395101 0.000021 6 1 0 -1.781524 1.395076 -0.000158 7 1 0 1.780385 0.000023 0.901442 8 8 0 0.309249 1.156172 -0.000052 9 1 0 1.780412 -0.000087 -0.901360 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8815647 8.5827044 4.4918617 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 177.3270855179 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= 2.19D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 2\13dioxole 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000099 Ang= -0.01 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) = -267.110211081 A.U. after 10 cycles NFock= 10 Conv=0.94D-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 -0.000306358 0.002671241 -0.000000238 2 6 -0.000351421 -0.002648708 0.000000173 3 6 0.001509308 0.000017906 -0.000000076 4 8 0.000066003 -0.000055098 0.000000313 5 1 -0.000233148 -0.000462553 -0.000000076 6 1 -0.000216122 0.000444861 0.000000082 7 1 -0.000273844 -0.000004696 0.000492634 8 8 0.000079473 0.000041514 -0.000000100 9 1 -0.000273892 -0.000004466 -0.000492714 ------------------------------------------------------------------- Cartesian Forces: Max 0.002671241 RMS 0.000812192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001975216 RMS 0.000432098 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.32D-04 DEPred=-3.26D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.38D-02 DXNew= 8.3112D-01 2.2129D-01 Trust test= 1.02D+00 RLast= 7.38D-02 DXMaxT set to 4.94D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01052 0.02033 0.02355 0.02605 0.07284 Eigenvalues --- 0.08700 0.11651 0.12008 0.13543 0.16000 Eigenvalues --- 0.22526 0.25164 0.32165 0.33941 0.34723 Eigenvalues --- 0.36218 0.37437 0.38097 0.42845 0.44235 Eigenvalues --- 0.58467 RFO step: Lambda=-1.64398028D-05 EMin= 1.05239097D-02 Quartic linear search produced a step of 0.05116. Iteration 1 RMS(Cart)= 0.00112282 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50706 0.00198 0.00005 0.00358 0.00363 2.51069 R2 2.62361 -0.00059 -0.00025 -0.00131 -0.00157 2.62204 R3 2.03883 -0.00048 0.00005 -0.00123 -0.00118 2.03765 R4 2.03876 -0.00046 0.00005 -0.00117 -0.00112 2.03764 R5 2.62368 -0.00061 -0.00025 -0.00134 -0.00159 2.62209 R6 2.70501 -0.00014 -0.00068 -0.00056 -0.00123 2.70378 R7 2.07522 0.00056 0.00035 0.00148 0.00183 2.07705 R8 2.70493 -0.00013 -0.00066 -0.00054 -0.00121 2.70372 R9 2.07522 0.00056 0.00035 0.00148 0.00183 2.07706 A1 1.93372 -0.00011 -0.00021 0.00026 0.00005 1.93377 A2 2.31614 -0.00013 -0.00119 -0.00091 -0.00210 2.31405 A3 2.03332 0.00024 0.00139 0.00066 0.00205 2.03537 A4 2.31619 -0.00013 -0.00120 -0.00092 -0.00213 2.31406 A5 1.93365 -0.00010 -0.00021 0.00031 0.00010 1.93374 A6 2.03335 0.00023 0.00141 0.00061 0.00203 2.03538 A7 1.91421 -0.00021 0.00044 -0.00085 -0.00040 1.91381 A8 1.88055 0.00079 -0.00004 0.00308 0.00304 1.88358 A9 1.91421 -0.00021 0.00044 -0.00085 -0.00041 1.91381 A10 1.91430 -0.00021 0.00045 -0.00093 -0.00048 1.91382 A11 1.92572 0.00007 -0.00169 0.00051 -0.00118 1.92454 A12 1.91430 -0.00021 0.00045 -0.00092 -0.00048 1.91382 A13 1.83842 -0.00029 0.00023 -0.00181 -0.00158 1.83684 A14 1.83845 -0.00029 0.00022 -0.00183 -0.00161 1.83685 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D6 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D7 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D8 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D9 2.08290 0.00009 0.00076 0.00023 0.00099 2.08389 D10 0.00003 0.00000 0.00000 0.00001 0.00001 0.00003 D11 -2.08285 -0.00009 -0.00076 -0.00021 -0.00098 -2.08383 D12 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D13 -2.08285 -0.00009 -0.00076 -0.00027 -0.00103 -2.08388 D14 2.08279 0.00009 0.00076 0.00027 0.00103 2.08382 Item Value Threshold Converged? Maximum Force 0.001975 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.003373 0.001800 NO RMS Displacement 0.001123 0.001200 YES Predicted change in Energy=-9.017891D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983274 0.663929 0.000004 2 6 0 0.982874 -0.664671 -0.000077 3 6 0 -1.155842 0.000274 0.000034 4 8 0 -0.313700 1.156962 0.000097 5 1 0 1.777401 1.393345 0.000017 6 1 0 1.776546 -1.394574 -0.000154 7 1 0 -1.784158 0.000416 0.901868 8 8 0 -0.314433 -1.156907 -0.000052 9 1 0 -1.784182 0.000532 -0.901785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328600 0.000000 3 C 2.239700 2.239701 0.000000 4 O 1.387524 2.235946 1.430780 0.000000 5 H 1.078280 2.206061 3.247239 2.104420 0.000000 6 H 2.206063 1.078273 3.247229 3.298403 2.787919 7 H 2.985346 2.985350 1.099130 2.076785 3.929159 8 O 2.235953 1.387552 1.430747 2.313869 3.298417 9 H 2.985319 2.985327 1.099131 2.076786 3.929129 6 7 8 9 6 H 0.000000 7 H 3.929154 0.000000 8 O 2.104442 2.076764 0.000000 9 H 3.929128 1.803654 2.076765 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 -0.987798 -0.664221 0.000002 2 6 0 -0.987698 0.664379 -0.000079 3 6 0 1.151168 -0.000084 0.000032 4 8 0 0.309286 -1.156962 0.000095 5 1 0 -1.781761 -1.393817 0.000015 6 1 0 -1.781534 1.394103 -0.000156 7 1 0 1.779484 -0.000085 0.901866 8 8 0 0.309498 1.156907 -0.000054 9 1 0 1.779508 -0.000202 -0.901787 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8974788 8.5707799 4.4927781 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 177.3464149036 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 2\13dioxole 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000042 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) = -267.110218598 A.U. after 9 cycles NFock= 9 Conv=0.14D-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 0.000104184 0.000022750 0.000000271 2 6 0.000089587 -0.000024138 -0.000000384 3 6 -0.000685563 0.000008113 0.000000047 4 8 0.000168895 -0.000163770 -0.000000101 5 1 0.000017326 -0.000050815 0.000000047 6 1 0.000019956 0.000047234 -0.000000062 7 1 0.000047687 0.000000963 0.000032541 8 8 0.000190218 0.000158871 0.000000296 9 1 0.000047712 0.000000792 -0.000032656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000685563 RMS 0.000151413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000364115 RMS 0.000101574 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.52D-06 DEPred=-9.02D-06 R= 8.34D-01 TightC=F SS= 1.41D+00 RLast= 8.26D-03 DXNew= 8.3112D-01 2.4786D-02 Trust test= 8.34D-01 RLast= 8.26D-03 DXMaxT set to 4.94D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01052 0.02033 0.02353 0.02604 0.07263 Eigenvalues --- 0.09027 0.11674 0.12031 0.12631 0.16000 Eigenvalues --- 0.22527 0.28088 0.33664 0.33941 0.35146 Eigenvalues --- 0.36224 0.37435 0.37647 0.42846 0.45223 Eigenvalues --- 0.57554 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.77286429D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85838 0.14162 Iteration 1 RMS(Cart)= 0.00036427 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51069 -0.00013 -0.00051 0.00036 -0.00016 2.51053 R2 2.62204 0.00008 0.00022 -0.00016 0.00007 2.62211 R3 2.03765 -0.00002 0.00017 -0.00024 -0.00008 2.03758 R4 2.03764 -0.00002 0.00016 -0.00022 -0.00006 2.03758 R5 2.62209 0.00006 0.00022 -0.00019 0.00004 2.62213 R6 2.70378 0.00012 0.00017 0.00014 0.00032 2.70410 R7 2.07705 0.00000 -0.00026 0.00027 0.00001 2.07707 R8 2.70372 0.00014 0.00017 0.00018 0.00035 2.70407 R9 2.07706 0.00000 -0.00026 0.00027 0.00001 2.07707 A1 1.93377 -0.00006 -0.00001 -0.00023 -0.00024 1.93353 A2 2.31405 -0.00002 0.00030 -0.00041 -0.00012 2.31393 A3 2.03537 0.00008 -0.00029 0.00064 0.00035 2.03573 A4 2.31406 -0.00002 0.00030 -0.00041 -0.00011 2.31395 A5 1.93374 -0.00006 -0.00001 -0.00022 -0.00024 1.93351 A6 2.03538 0.00008 -0.00029 0.00063 0.00035 2.03573 A7 1.91381 0.00008 0.00006 0.00002 0.00007 1.91388 A8 1.88358 -0.00036 -0.00043 -0.00072 -0.00115 1.88244 A9 1.91381 0.00008 0.00006 0.00002 0.00007 1.91388 A10 1.91382 0.00008 0.00007 0.00001 0.00008 1.91390 A11 1.92454 0.00005 0.00017 0.00063 0.00080 1.92533 A12 1.91382 0.00008 0.00007 0.00001 0.00008 1.91390 A13 1.83684 0.00024 0.00022 0.00059 0.00081 1.83765 A14 1.83685 0.00024 0.00023 0.00059 0.00081 1.83766 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D6 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D7 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 D8 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D9 2.08389 -0.00008 -0.00014 -0.00040 -0.00054 2.08336 D10 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D11 -2.08383 0.00008 0.00014 0.00040 0.00054 -2.08329 D12 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D13 -2.08388 0.00008 0.00015 0.00039 0.00054 -2.08335 D14 2.08382 -0.00008 -0.00015 -0.00040 -0.00055 2.08327 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.001260 0.001800 YES RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-6.258423D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3286 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.3875 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0783 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0783 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3876 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.4308 -DE/DX = 0.0001 ! ! R7 R(3,7) 1.0991 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4307 -DE/DX = 0.0001 ! ! R9 R(3,9) 1.0991 -DE/DX = 0.0 ! ! A1 A(2,1,4) 110.7966 -DE/DX = -0.0001 ! ! A2 A(2,1,5) 132.5851 -DE/DX = 0.0 ! ! A3 A(4,1,5) 116.6182 -DE/DX = 0.0001 ! ! A4 A(1,2,6) 132.5861 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.7954 -DE/DX = -0.0001 ! ! A6 A(6,2,8) 116.6185 -DE/DX = 0.0001 ! ! A7 A(4,3,7) 109.6532 -DE/DX = 0.0001 ! ! A8 A(4,3,8) 107.9214 -DE/DX = -0.0004 ! ! A9 A(4,3,9) 109.6531 -DE/DX = 0.0001 ! ! A10 A(7,3,8) 109.6537 -DE/DX = 0.0001 ! ! A11 A(7,3,9) 110.268 -DE/DX = 0.0001 ! ! A12 A(8,3,9) 109.6538 -DE/DX = 0.0001 ! ! A13 A(1,4,3) 105.2431 -DE/DX = 0.0002 ! ! A14 A(2,8,3) 105.2435 -DE/DX = 0.0002 ! ! D1 D(4,1,2,6) -179.9996 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) 0.0003 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 179.9998 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -0.0014 -DE/DX = 0.0 ! ! D6 D(5,1,4,3) 179.999 -DE/DX = 0.0 ! ! D7 D(1,2,8,3) 0.0009 -DE/DX = 0.0 ! ! D8 D(6,2,8,3) -179.9992 -DE/DX = 0.0 ! ! D9 D(7,3,4,1) 119.3983 -DE/DX = -0.0001 ! ! D10 D(8,3,4,1) 0.0019 -DE/DX = 0.0 ! ! D11 D(9,3,4,1) -119.3945 -DE/DX = 0.0001 ! ! D12 D(4,3,8,2) -0.0017 -DE/DX = 0.0 ! ! D13 D(7,3,8,2) -119.3978 -DE/DX = 0.0001 ! ! D14 D(9,3,8,2) 119.3943 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983274 0.663929 0.000004 2 6 0 0.982874 -0.664671 -0.000077 3 6 0 -1.155842 0.000274 0.000034 4 8 0 -0.313700 1.156962 0.000097 5 1 0 1.777401 1.393345 0.000017 6 1 0 1.776546 -1.394574 -0.000154 7 1 0 -1.784158 0.000416 0.901868 8 8 0 -0.314433 -1.156907 -0.000052 9 1 0 -1.784182 0.000532 -0.901785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328600 0.000000 3 C 2.239700 2.239701 0.000000 4 O 1.387524 2.235946 1.430780 0.000000 5 H 1.078280 2.206061 3.247239 2.104420 0.000000 6 H 2.206063 1.078273 3.247229 3.298403 2.787919 7 H 2.985346 2.985350 1.099130 2.076785 3.929159 8 O 2.235953 1.387552 1.430747 2.313869 3.298417 9 H 2.985319 2.985327 1.099131 2.076786 3.929129 6 7 8 9 6 H 0.000000 7 H 3.929154 0.000000 8 O 2.104442 2.076764 0.000000 9 H 3.929128 1.803654 2.076765 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 -0.987798 -0.664221 0.000002 2 6 0 -0.987698 0.664379 -0.000079 3 6 0 1.151168 -0.000084 0.000032 4 8 0 0.309286 -1.156962 0.000095 5 1 0 -1.781761 -1.393817 0.000015 6 1 0 -1.781534 1.394103 -0.000156 7 1 0 1.779484 -0.000085 0.901866 8 8 0 0.309498 1.156907 -0.000054 9 1 0 1.779508 -0.000202 -0.901787 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8974788 8.5707799 4.4927781 ********************************************************************** 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 -- -19.17672 -19.17672 -10.29318 -10.23437 -10.23346 Alpha occ. eigenvalues -- -1.10762 -1.01373 -0.77024 -0.64968 -0.61470 Alpha occ. eigenvalues -- -0.53874 -0.50186 -0.45166 -0.44338 -0.38921 Alpha occ. eigenvalues -- -0.35747 -0.35382 -0.34746 -0.19198 Alpha virt. eigenvalues -- 0.04242 0.11205 0.11862 0.12951 0.14385 Alpha virt. eigenvalues -- 0.16597 0.16702 0.19003 0.32781 0.39142 Alpha virt. eigenvalues -- 0.48386 0.51811 0.52615 0.54661 0.58589 Alpha virt. eigenvalues -- 0.60587 0.62259 0.67071 0.73050 0.81340 Alpha virt. eigenvalues -- 0.81347 0.82909 0.86855 0.89962 0.97004 Alpha virt. eigenvalues -- 1.00043 1.03209 1.05835 1.06479 1.13706 Alpha virt. eigenvalues -- 1.21242 1.34427 1.38943 1.40198 1.45634 Alpha virt. eigenvalues -- 1.51159 1.57589 1.69489 1.70470 1.89267 Alpha virt. eigenvalues -- 1.90807 1.93532 1.97313 1.98174 2.04104 Alpha virt. eigenvalues -- 2.18563 2.20268 2.21277 2.21968 2.36803 Alpha virt. eigenvalues -- 2.42629 2.54793 2.55006 2.67394 2.73094 Alpha virt. eigenvalues -- 2.73605 2.85793 2.90602 3.10438 3.92835 Alpha virt. eigenvalues -- 4.01695 4.14809 4.29424 4.34226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.815465 0.635539 -0.059904 0.249935 0.372818 -0.041708 2 C 0.635539 4.815491 -0.059904 -0.044223 -0.041709 0.372818 3 C -0.059904 -0.059904 4.648227 0.263297 0.006326 0.006326 4 O 0.249935 -0.044223 0.263297 8.165649 -0.034934 0.002725 5 H 0.372818 -0.041709 0.006326 -0.034934 0.529376 0.000813 6 H -0.041708 0.372818 0.006326 0.002725 0.000813 0.529373 7 H 0.005254 0.005253 0.362026 -0.042489 -0.000162 -0.000162 8 O -0.044220 0.249928 0.263308 -0.040070 0.002725 -0.034932 9 H 0.005254 0.005254 0.362024 -0.042491 -0.000162 -0.000162 7 8 9 1 C 0.005254 -0.044220 0.005254 2 C 0.005253 0.249928 0.005254 3 C 0.362026 0.263308 0.362024 4 O -0.042489 -0.040070 -0.042491 5 H -0.000162 0.002725 -0.000162 6 H -0.000162 -0.034932 -0.000162 7 H 0.638910 -0.042491 -0.072932 8 O -0.042491 8.165646 -0.042494 9 H -0.072932 -0.042494 0.638919 Mulliken charges: 1 1 C 0.061567 2 C 0.061553 3 C 0.208275 4 O -0.477399 5 H 0.164910 6 H 0.164910 7 H 0.146794 8 O -0.477400 9 H 0.146792 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226477 2 C 0.226462 3 C 0.501860 4 O -0.477399 8 O -0.477400 Electronic spatial extent (au): = 298.1004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5849 Y= 0.0000 Z= -0.0001 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1249 YY= -30.9153 ZZ= -29.4399 XY= -0.0006 XZ= 0.0002 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7018 YY= -3.0886 ZZ= -1.6132 XY= -0.0006 XZ= 0.0002 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5827 YYY= 0.0015 ZZZ= 0.0005 XYY= -6.3307 XXY= -0.0012 XXZ= -0.0001 XZZ= 3.4845 YZZ= -0.0003 YYZ= -0.0003 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5175 YYYY= -155.9849 ZZZZ= -33.6551 XXXY= 0.0016 XXXZ= -0.0017 YYYX= -0.0017 YYYZ= 0.0038 ZZZX= -0.0027 ZZZY= 0.0040 XXYY= -47.2363 XXZZ= -36.6948 YYZZ= -32.2128 XXYZ= 0.0007 YYXZ= -0.0005 ZZXY= 0.0002 N-N= 1.773464149036D+02 E-N=-9.797044883080D+02 KE= 2.647843095169D+02 1|1| IMPERIAL COLLEGE-CHWS-101|FOpt|RB3LYP|6-31G(d)|C3H4O2|TP1414|14-F eb-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine||1,3-dioxole PM6||0,1|C,0.9832736083,0.6639285106,0.000004359 3|C,0.982874134,-0.6646714955,-0.000077215|C,-1.1558421883,0.000273553 4,0.0000335976|O,-0.3137002797,1.1569619757,0.0000971183|H,1.777400984 3,1.393345272,0.0000174396|H,1.7765456229,-1.3945737638,-0.0001543957| H,-1.7841584225,0.0004155313,0.9018681715|O,-0.314433073,-1.156907033, -0.000051577|H,-1.7841823859,0.0005324492,-0.9017854986||Version=EM64W -G09RevD.01|State=1-A|HF=-267.1102186|RMSD=1.376e-009|RMSF=1.514e-004| Dipole=0.2301128,-0.0000627,-0.0000229|Quadrupole=3.4956818,-2.2963291 ,-1.1993527,-0.0017593,-0.0001771,-0.0000786|PG=C01 [X(C3H4O2)]||@ IT MATTERS NOT HOW DEEP YOU PLOW, BUT HOW LONG YOU STAY IN THE FURROW. Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 14 15:51:57 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 2\13dioxole 631Gd.chk" --------------- 1,3-dioxole PM6 --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9832736083,0.6639285106,0.0000043593 C,0,0.982874134,-0.6646714955,-0.000077215 C,0,-1.1558421883,0.0002735534,0.0000335976 O,0,-0.3137002797,1.1569619757,0.0000971183 H,0,1.7774009843,1.393345272,0.0000174396 H,0,1.7765456229,-1.3945737638,-0.0001543957 H,0,-1.7841584225,0.0004155313,0.9018681715 O,0,-0.314433073,-1.156907033,-0.000051577 H,0,-1.7841823859,0.0005324492,-0.9017854986 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3286 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3875 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0783 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0783 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3876 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4308 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0991 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4307 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0991 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 110.7966 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 132.5851 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 116.6182 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 132.5861 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 110.7954 calculate D2E/DX2 analytically ! ! A6 A(6,2,8) 116.6185 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 109.6532 calculate D2E/DX2 analytically ! ! A8 A(4,3,8) 107.9214 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 109.6531 calculate D2E/DX2 analytically ! ! A10 A(7,3,8) 109.6537 calculate D2E/DX2 analytically ! ! A11 A(7,3,9) 110.268 calculate D2E/DX2 analytically ! ! A12 A(8,3,9) 109.6538 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 105.2431 calculate D2E/DX2 analytically ! ! A14 A(2,8,3) 105.2435 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -179.9996 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) 0.0003 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 179.9998 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -0.0014 calculate D2E/DX2 analytically ! ! D6 D(5,1,4,3) 179.999 calculate D2E/DX2 analytically ! ! D7 D(1,2,8,3) 0.0009 calculate D2E/DX2 analytically ! ! D8 D(6,2,8,3) -179.9992 calculate D2E/DX2 analytically ! ! D9 D(7,3,4,1) 119.3983 calculate D2E/DX2 analytically ! ! D10 D(8,3,4,1) 0.0019 calculate D2E/DX2 analytically ! ! D11 D(9,3,4,1) -119.3945 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,2) -0.0017 calculate D2E/DX2 analytically ! ! D13 D(7,3,8,2) -119.3978 calculate D2E/DX2 analytically ! ! D14 D(9,3,8,2) 119.3943 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 0.983274 0.663929 0.000004 2 6 0 0.982874 -0.664671 -0.000077 3 6 0 -1.155842 0.000274 0.000034 4 8 0 -0.313700 1.156962 0.000097 5 1 0 1.777401 1.393345 0.000017 6 1 0 1.776546 -1.394574 -0.000154 7 1 0 -1.784158 0.000416 0.901868 8 8 0 -0.314433 -1.156907 -0.000052 9 1 0 -1.784182 0.000532 -0.901785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328600 0.000000 3 C 2.239700 2.239701 0.000000 4 O 1.387524 2.235946 1.430780 0.000000 5 H 1.078280 2.206061 3.247239 2.104420 0.000000 6 H 2.206063 1.078273 3.247229 3.298403 2.787919 7 H 2.985346 2.985350 1.099130 2.076785 3.929159 8 O 2.235953 1.387552 1.430747 2.313869 3.298417 9 H 2.985319 2.985327 1.099131 2.076786 3.929129 6 7 8 9 6 H 0.000000 7 H 3.929154 0.000000 8 O 2.104442 2.076764 0.000000 9 H 3.929128 1.803654 2.076765 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 -0.987798 -0.664221 0.000002 2 6 0 -0.987698 0.664379 -0.000079 3 6 0 1.151168 -0.000084 0.000032 4 8 0 0.309286 -1.156962 0.000095 5 1 0 -1.781761 -1.393817 0.000015 6 1 0 -1.781534 1.394103 -0.000156 7 1 0 1.779484 -0.000085 0.901866 8 8 0 0.309498 1.156907 -0.000054 9 1 0 1.779508 -0.000202 -0.901787 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8974788 8.5707799 4.4927781 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 177.3464149036 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 2\13dioxole 631Gd.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) = -267.110218598 A.U. after 1 cycles NFock= 1 Conv=0.20D-09 -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= 4.62D+01 5.48D+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= 1.15D+01 8.96D-01. 27 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 8.60D-02 8.83D-02. 27 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.52D-04 4.78D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 4.76D-07 1.64D-04. 20 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 3.70D-10 3.87D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 2.76D-13 1.09D-07. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 158 with 30 vectors. Isotropic polarizability for W= 0.000000 33.29 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 -- -19.17672 -19.17672 -10.29318 -10.23437 -10.23346 Alpha occ. eigenvalues -- -1.10762 -1.01373 -0.77024 -0.64968 -0.61470 Alpha occ. eigenvalues -- -0.53874 -0.50186 -0.45166 -0.44338 -0.38921 Alpha occ. eigenvalues -- -0.35747 -0.35382 -0.34746 -0.19198 Alpha virt. eigenvalues -- 0.04242 0.11205 0.11862 0.12951 0.14385 Alpha virt. eigenvalues -- 0.16597 0.16702 0.19003 0.32781 0.39142 Alpha virt. eigenvalues -- 0.48386 0.51811 0.52615 0.54661 0.58589 Alpha virt. eigenvalues -- 0.60587 0.62259 0.67071 0.73050 0.81340 Alpha virt. eigenvalues -- 0.81347 0.82909 0.86855 0.89962 0.97004 Alpha virt. eigenvalues -- 1.00043 1.03209 1.05835 1.06479 1.13706 Alpha virt. eigenvalues -- 1.21242 1.34427 1.38943 1.40198 1.45634 Alpha virt. eigenvalues -- 1.51159 1.57589 1.69489 1.70470 1.89267 Alpha virt. eigenvalues -- 1.90807 1.93532 1.97313 1.98174 2.04104 Alpha virt. eigenvalues -- 2.18563 2.20268 2.21277 2.21968 2.36803 Alpha virt. eigenvalues -- 2.42629 2.54793 2.55006 2.67394 2.73094 Alpha virt. eigenvalues -- 2.73605 2.85793 2.90602 3.10438 3.92835 Alpha virt. eigenvalues -- 4.01695 4.14809 4.29424 4.34226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.815465 0.635539 -0.059904 0.249935 0.372818 -0.041708 2 C 0.635539 4.815491 -0.059904 -0.044223 -0.041709 0.372818 3 C -0.059904 -0.059904 4.648227 0.263297 0.006326 0.006326 4 O 0.249935 -0.044223 0.263297 8.165649 -0.034934 0.002725 5 H 0.372818 -0.041709 0.006326 -0.034934 0.529376 0.000813 6 H -0.041708 0.372818 0.006326 0.002725 0.000813 0.529373 7 H 0.005254 0.005253 0.362026 -0.042489 -0.000162 -0.000162 8 O -0.044220 0.249928 0.263308 -0.040070 0.002725 -0.034932 9 H 0.005254 0.005254 0.362024 -0.042491 -0.000162 -0.000162 7 8 9 1 C 0.005254 -0.044220 0.005254 2 C 0.005253 0.249928 0.005254 3 C 0.362026 0.263308 0.362024 4 O -0.042489 -0.040070 -0.042491 5 H -0.000162 0.002725 -0.000162 6 H -0.000162 -0.034932 -0.000162 7 H 0.638910 -0.042491 -0.072932 8 O -0.042491 8.165646 -0.042494 9 H -0.072932 -0.042494 0.638919 Mulliken charges: 1 1 C 0.061567 2 C 0.061552 3 C 0.208275 4 O -0.477399 5 H 0.164910 6 H 0.164910 7 H 0.146794 8 O -0.477400 9 H 0.146792 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226477 2 C 0.226462 3 C 0.501860 4 O -0.477399 8 O -0.477400 APT charges: 1 1 C 0.240995 2 C 0.240956 3 C 0.778155 4 O -0.631732 5 H 0.082677 6 H 0.082682 7 H -0.080998 8 O -0.631731 9 H -0.081003 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.323672 2 C 0.323638 3 C 0.616154 4 O -0.631732 8 O -0.631731 Electronic spatial extent (au): = 298.1004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5849 Y= 0.0000 Z= -0.0001 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1249 YY= -30.9153 ZZ= -29.4399 XY= -0.0006 XZ= 0.0002 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7018 YY= -3.0886 ZZ= -1.6132 XY= -0.0006 XZ= 0.0002 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5827 YYY= 0.0015 ZZZ= 0.0005 XYY= -6.3307 XXY= -0.0012 XXZ= -0.0001 XZZ= 3.4845 YZZ= -0.0003 YYZ= -0.0003 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5175 YYYY= -155.9849 ZZZZ= -33.6551 XXXY= 0.0016 XXXZ= -0.0017 YYYX= -0.0017 YYYZ= 0.0038 ZZZX= -0.0027 ZZZY= 0.0040 XXYY= -47.2363 XXZZ= -36.6948 YYZZ= -32.2128 XXYZ= 0.0007 YYXZ= -0.0005 ZZXY= 0.0002 N-N= 1.773464149036D+02 E-N=-9.797044884333D+02 KE= 2.647843095896D+02 Exact polarizability: 40.348 0.000 37.587 0.001 -0.001 21.920 Approx polarizability: 51.772 0.001 68.670 0.001 -0.002 30.046 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 --- -110.4802 -15.3454 -1.4443 0.0010 0.0011 0.0013 Low frequencies --- 10.3351 514.6109 712.6118 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.2548408 3.9426264 24.0019641 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 -- -110.4661 514.6109 712.6118 Red. masses -- 2.7311 4.6904 1.1929 Frc consts -- 0.0196 0.7318 0.3569 IR Inten -- 9.3516 0.0000 55.1212 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.00 0.00 0.34 0.00 0.00 0.09 2 6 0.00 0.00 0.10 0.00 0.00 -0.34 0.00 0.00 0.09 3 6 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 -0.02 4 8 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 -0.02 5 1 0.00 0.00 0.20 0.00 0.00 0.58 0.00 0.00 -0.70 6 1 0.00 0.00 0.20 0.00 0.00 -0.58 0.00 0.00 -0.70 7 1 -0.40 0.00 0.48 0.00 -0.08 0.00 -0.02 0.00 -0.01 8 8 0.00 0.00 -0.19 0.00 0.00 0.19 0.00 0.00 -0.02 9 1 0.40 0.00 0.48 0.00 0.08 0.00 0.02 0.00 -0.01 4 5 6 A A A Frequencies -- 726.1077 777.3149 888.3093 Red. masses -- 8.1049 1.2511 9.0508 Frc consts -- 2.5177 0.4454 4.2079 IR Inten -- 3.7427 0.0000 9.2171 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.02 0.00 0.00 0.00 -0.10 0.22 0.34 0.00 2 6 -0.17 -0.02 0.00 0.00 0.00 0.10 -0.22 0.34 0.00 3 6 0.21 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 4 8 0.01 0.45 0.00 0.00 0.00 -0.01 0.29 -0.16 0.00 5 1 0.18 -0.35 0.00 0.00 0.00 0.70 0.28 0.31 0.00 6 1 0.18 0.35 0.00 0.00 0.00 -0.70 -0.28 0.30 0.00 7 1 0.31 0.00 -0.02 0.00 -0.01 0.00 0.00 0.05 0.00 8 8 0.01 -0.45 0.00 0.00 0.00 0.01 -0.29 -0.16 0.00 9 1 0.31 0.00 0.02 0.00 0.01 0.00 0.00 0.05 0.00 7 8 9 A A A Frequencies -- 943.4933 1014.4970 1018.8696 Red. masses -- 3.3715 5.5102 5.6542 Frc consts -- 1.7683 3.3413 3.4583 IR Inten -- 105.1371 11.5142 8.7415 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.00 0.34 0.04 0.00 -0.24 -0.01 0.00 2 6 0.06 0.04 0.00 -0.35 0.04 0.00 -0.23 0.01 0.00 3 6 0.00 0.31 0.00 0.00 0.20 0.00 0.49 0.00 0.00 4 8 0.01 -0.20 0.00 -0.20 -0.08 0.00 -0.01 -0.16 0.00 5 1 -0.35 0.35 0.00 0.49 -0.12 0.00 -0.30 0.03 0.00 6 1 0.35 0.35 0.00 -0.49 -0.12 0.00 -0.29 -0.03 0.00 7 1 0.00 0.40 0.00 0.00 -0.24 0.00 0.46 0.00 0.01 8 8 -0.01 -0.20 0.00 0.20 -0.08 0.00 -0.02 0.16 0.00 9 1 0.00 0.40 0.00 0.00 -0.24 0.00 0.46 0.00 -0.01 10 11 12 A A A Frequencies -- 1130.7480 1153.3963 1204.0711 Red. masses -- 1.7068 1.4907 1.0374 Frc consts -- 1.2858 1.1684 0.8861 IR Inten -- 34.9419 10.8209 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.10 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.08 0.00 0.00 0.00 0.00 0.19 0.00 0.00 0.00 4 8 -0.09 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.03 5 1 -0.36 0.58 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 6 1 -0.36 -0.58 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 7 1 0.07 0.00 0.01 0.65 0.00 -0.25 0.00 -0.71 0.00 8 8 -0.09 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.03 9 1 0.07 0.00 -0.01 -0.65 0.00 -0.25 0.00 0.71 0.00 13 14 15 A A A Frequencies -- 1212.9327 1312.9056 1471.5055 Red. masses -- 2.4569 1.2790 1.3740 Frc consts -- 2.1297 1.2989 1.7529 IR Inten -- 184.6948 2.1011 9.0082 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.00 0.08 -0.06 0.00 -0.06 0.04 0.00 2 6 0.12 0.01 0.00 -0.08 -0.06 0.00 0.06 0.04 0.00 3 6 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 4 8 -0.18 -0.02 0.00 0.02 0.03 0.00 0.05 -0.02 0.00 5 1 0.51 -0.42 0.00 -0.41 0.47 0.00 0.12 -0.17 0.00 6 1 0.51 0.42 0.00 0.41 0.47 0.00 -0.12 -0.17 0.00 7 1 0.08 0.00 0.02 0.00 -0.31 0.00 0.00 -0.67 0.00 8 8 -0.18 0.02 0.00 -0.02 0.03 0.00 -0.05 -0.02 0.00 9 1 0.08 0.00 -0.02 0.00 -0.31 0.00 0.00 -0.67 0.00 16 17 18 A A A Frequencies -- 1580.4749 1711.0101 3015.4627 Red. masses -- 1.1006 5.9098 1.0529 Frc consts -- 1.6198 10.1937 5.6409 IR Inten -- 9.6748 33.6401 103.5356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.07 0.46 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 -0.07 -0.46 0.00 0.00 0.00 0.00 3 6 0.09 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 0.00 4 8 0.01 0.01 0.00 0.03 -0.04 0.00 0.00 0.00 0.00 5 1 -0.01 0.00 0.00 0.52 -0.04 0.00 0.01 0.00 0.00 6 1 -0.01 0.00 0.00 0.52 0.04 0.00 0.01 0.00 0.00 7 1 -0.57 0.00 0.42 -0.03 0.00 -0.01 0.38 0.00 0.60 8 8 0.01 -0.01 0.00 0.03 0.04 0.00 0.00 0.00 0.00 9 1 -0.57 0.00 -0.42 -0.03 0.00 0.01 0.38 0.00 -0.60 19 20 21 A A A Frequencies -- 3051.9600 3302.3181 3327.8318 Red. masses -- 1.1202 1.0884 1.1132 Frc consts -- 6.1475 6.9933 7.2632 IR Inten -- 82.5788 1.6364 1.4176 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 -0.05 -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 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.52 0.48 0.00 0.51 0.48 0.00 6 1 0.00 0.00 0.00 -0.52 0.48 0.00 0.51 -0.48 0.00 7 1 0.40 0.00 0.58 0.00 0.00 0.00 0.00 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 1 -0.40 0.00 0.58 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - 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 8 and mass 15.99491 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 1 and mass 1.00783 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 202.83737 210.56908 401.69827 X 0.00032 1.00000 -0.00004 Y 1.00000 -0.00032 0.00006 Z -0.00006 0.00004 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42701 0.41133 0.21562 Rotational constants (GHZ): 8.89748 8.57078 4.49278 1 imaginary frequencies ignored. Zero-point vibrational energy 179861.1 (Joules/Mol) 42.98784 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 740.41 1025.29 1044.71 1118.38 1278.08 (Kelvin) 1357.47 1459.63 1465.92 1626.89 1659.48 1732.39 1745.14 1888.98 2117.17 2273.95 2461.76 4338.57 4391.08 4751.29 4788.00 Zero-point correction= 0.068505 (Hartree/Particle) Thermal correction to Energy= 0.072115 Thermal correction to Enthalpy= 0.073059 Thermal correction to Gibbs Free Energy= 0.042086 Sum of electronic and zero-point Energies= -267.041713 Sum of electronic and thermal Energies= -267.038104 Sum of electronic and thermal Enthalpies= -267.037160 Sum of electronic and thermal Free Energies= -267.068132 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.253 12.339 65.187 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.354 Vibrational 43.475 6.377 2.093 Vibration 1 0.870 1.218 0.623 Q Log10(Q) Ln(Q) Total Bot 0.438173D-19 -19.358354 -44.574257 Total V=0 0.141878D+13 12.151914 27.980815 Vib (Bot) 0.388985D-31 -31.410067 -72.324352 Vib (Bot) 1 0.315209D+00 -0.501401 -1.154519 Vib (V=0) 0.125951D+01 0.100201 0.230721 Vib (V=0) 1 0.109106D+01 0.037850 0.087153 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.468886D+05 4.671068 10.755531 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104182 0.000022748 0.000000271 2 6 0.000089587 -0.000024132 -0.000000384 3 6 -0.000685560 0.000008112 0.000000047 4 8 0.000168898 -0.000163772 -0.000000101 5 1 0.000017325 -0.000050815 0.000000047 6 1 0.000019956 0.000047233 -0.000000062 7 1 0.000047686 0.000000963 0.000032542 8 8 0.000190215 0.000158871 0.000000296 9 1 0.000047711 0.000000792 -0.000032657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000685560 RMS 0.000151413 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000364115 RMS 0.000101574 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 --- -0.00139 0.01119 0.02165 0.03452 0.08517 Eigenvalues --- 0.09265 0.10397 0.10546 0.11525 0.12168 Eigenvalues --- 0.20550 0.26112 0.26609 0.29717 0.31851 Eigenvalues --- 0.34473 0.38260 0.38530 0.39284 0.42938 Eigenvalues --- 0.59313 Eigenvalue 1 is -1.39D-03 should be greater than 0.000000 Eigenvector: D12 D10 D14 D13 D11 1 0.36933 -0.36932 0.36917 0.36917 -0.36916 D9 D7 D5 D8 D6 1 -0.36916 -0.23245 0.23242 -0.18190 0.18188 Angle between quadratic step and forces= 32.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035261 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51069 -0.00013 0.00000 -0.00015 -0.00015 2.51054 R2 2.62204 0.00008 0.00000 -0.00001 -0.00001 2.62203 R3 2.03765 -0.00002 0.00000 -0.00006 -0.00006 2.03759 R4 2.03764 -0.00002 0.00000 -0.00005 -0.00005 2.03759 R5 2.62209 0.00006 0.00000 -0.00006 -0.00006 2.62203 R6 2.70378 0.00012 0.00000 0.00043 0.00043 2.70421 R7 2.07705 0.00000 0.00000 -0.00009 -0.00009 2.07697 R8 2.70372 0.00014 0.00000 0.00049 0.00049 2.70421 R9 2.07706 0.00000 0.00000 -0.00008 -0.00008 2.07697 A1 1.93377 -0.00006 0.00000 -0.00020 -0.00020 1.93357 A2 2.31405 -0.00002 0.00000 -0.00019 -0.00019 2.31386 A3 2.03537 0.00008 0.00000 0.00038 0.00038 2.03575 A4 2.31406 -0.00002 0.00000 -0.00020 -0.00020 2.31386 A5 1.93374 -0.00006 0.00000 -0.00018 -0.00018 1.93357 A6 2.03538 0.00008 0.00000 0.00038 0.00038 2.03575 A7 1.91381 0.00008 0.00000 0.00003 0.00003 1.91384 A8 1.88358 -0.00036 0.00000 -0.00116 -0.00116 1.88243 A9 1.91381 0.00008 0.00000 0.00003 0.00003 1.91384 A10 1.91382 0.00008 0.00000 0.00002 0.00002 1.91384 A11 1.92454 0.00005 0.00000 0.00099 0.00099 1.92553 A12 1.91382 0.00008 0.00000 0.00002 0.00002 1.91384 A13 1.83684 0.00024 0.00000 0.00077 0.00077 1.83761 A14 1.83685 0.00024 0.00000 0.00076 0.00076 1.83761 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D2 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D5 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D6 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14156 D7 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 D8 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14156 D9 2.08389 -0.00008 0.00000 -0.00061 -0.00061 2.08329 D10 0.00003 0.00000 0.00000 0.00003 0.00003 0.00006 D11 -2.08383 0.00008 0.00000 0.00067 0.00067 -2.08316 D12 -0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00006 D13 -2.08388 0.00008 0.00000 0.00060 0.00060 -2.08329 D14 2.08382 -0.00008 0.00000 -0.00066 -0.00066 2.08316 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.001334 0.001800 YES RMS Displacement 0.000353 0.001200 YES Predicted change in Energy=-6.393890D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3286 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.3875 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0783 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0783 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3876 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.4308 -DE/DX = 0.0001 ! ! R7 R(3,7) 1.0991 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4307 -DE/DX = 0.0001 ! ! R9 R(3,9) 1.0991 -DE/DX = 0.0 ! ! A1 A(2,1,4) 110.7966 -DE/DX = -0.0001 ! ! A2 A(2,1,5) 132.5851 -DE/DX = 0.0 ! ! A3 A(4,1,5) 116.6182 -DE/DX = 0.0001 ! ! A4 A(1,2,6) 132.5861 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.7954 -DE/DX = -0.0001 ! ! A6 A(6,2,8) 116.6185 -DE/DX = 0.0001 ! ! A7 A(4,3,7) 109.6532 -DE/DX = 0.0001 ! ! A8 A(4,3,8) 107.9214 -DE/DX = -0.0004 ! ! A9 A(4,3,9) 109.6531 -DE/DX = 0.0001 ! ! A10 A(7,3,8) 109.6537 -DE/DX = 0.0001 ! ! A11 A(7,3,9) 110.268 -DE/DX = 0.0001 ! ! A12 A(8,3,9) 109.6538 -DE/DX = 0.0001 ! ! A13 A(1,4,3) 105.2431 -DE/DX = 0.0002 ! ! A14 A(2,8,3) 105.2435 -DE/DX = 0.0002 ! ! D1 D(4,1,2,6) -179.9996 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) 0.0003 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 179.9998 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -0.0014 -DE/DX = 0.0 ! ! D6 D(5,1,4,3) 179.999 -DE/DX = 0.0 ! ! D7 D(1,2,8,3) 0.0009 -DE/DX = 0.0 ! ! D8 D(6,2,8,3) -179.9992 -DE/DX = 0.0 ! ! D9 D(7,3,4,1) 119.3983 -DE/DX = -0.0001 ! ! D10 D(8,3,4,1) 0.0019 -DE/DX = 0.0 ! ! D11 D(9,3,4,1) -119.3945 -DE/DX = 0.0001 ! ! D12 D(4,3,8,2) -0.0017 -DE/DX = 0.0 ! ! D13 D(7,3,8,2) -119.3978 -DE/DX = 0.0001 ! ! D14 D(9,3,8,2) 119.3943 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-101|Freq|RB3LYP|6-31G(d)|C3H4O2|TP1414|14-F eb-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||1,3-dioxole PM6||0,1|C,0.9832736083,0.6639285106,0.00000435 93|C,0.982874134,-0.6646714955,-0.000077215|C,-1.1558421883,0.00027355 34,0.0000335976|O,-0.3137002797,1.1569619757,0.0000971183|H,1.77740098 43,1.393345272,0.0000174396|H,1.7765456229,-1.3945737638,-0.0001543957 |H,-1.7841584225,0.0004155313,0.9018681715|O,-0.314433073,-1.156907033 ,-0.000051577|H,-1.7841823859,0.0005324492,-0.9017854986||Version=EM64 W-G09RevD.01|State=1-A|HF=-267.1102186|RMSD=1.993e-010|RMSF=1.514e-004 |ZeroPoint=0.0685055|Thermal=0.0721147|Dipole=0.2301128,-0.0000627,-0. 0000229|DipoleDeriv=0.5831154,-0.3737092,-0.0000559,-0.3318969,0.26871 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Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 14 15:52:48 2017.