Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7568. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\endo\B3-dioxole .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 -4.73684 0.88235 0. C -2.81389 2.33017 0. C -3.88971 3.13573 -0.00029 H -5.13083 0.35666 0.90285 H -1.7641 2.62666 0.00028 H -3.90106 4.22653 -0.00001 H -5.13104 0.35509 -0.9019 O -5.16961 2.35585 -0.00113 O -3.20112 0.88235 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1166 estimate D2E/DX2 ! ! R2 R(1,7) 1.1166 estimate D2E/DX2 ! ! R3 R(1,8) 1.5357 estimate D2E/DX2 ! ! R4 R(1,9) 1.5357 estimate D2E/DX2 ! ! R5 R(2,3) 1.344 estimate D2E/DX2 ! ! R6 R(2,5) 1.0909 estimate D2E/DX2 ! ! R7 R(2,9) 1.4987 estimate D2E/DX2 ! ! R8 R(3,6) 1.0909 estimate D2E/DX2 ! ! R9 R(3,8) 1.4988 estimate D2E/DX2 ! ! A1 A(4,1,7) 107.8319 estimate D2E/DX2 ! ! A2 A(4,1,8) 110.6643 estimate D2E/DX2 ! ! A3 A(4,1,9) 110.6623 estimate D2E/DX2 ! ! A4 A(7,1,8) 110.6696 estimate D2E/DX2 ! ! A5 A(7,1,9) 110.673 estimate D2E/DX2 ! ! A6 A(8,1,9) 106.3677 estimate D2E/DX2 ! ! A7 A(3,2,5) 127.4035 estimate D2E/DX2 ! ! A8 A(3,2,9) 111.8518 estimate D2E/DX2 ! ! A9 A(5,2,9) 120.7447 estimate D2E/DX2 ! ! A10 A(2,3,6) 127.4219 estimate D2E/DX2 ! ! A11 A(2,3,8) 111.8196 estimate D2E/DX2 ! ! A12 A(6,3,8) 120.7585 estimate D2E/DX2 ! ! A13 A(1,8,3) 104.9874 estimate D2E/DX2 ! ! A14 A(1,9,2) 104.9736 estimate D2E/DX2 ! ! D1 D(4,1,8,3) 120.1962 estimate D2E/DX2 ! ! D2 D(7,1,8,3) -120.3261 estimate D2E/DX2 ! ! D3 D(9,1,8,3) -0.057 estimate D2E/DX2 ! ! D4 D(4,1,9,2) -120.2106 estimate D2E/DX2 ! ! D5 D(7,1,9,2) 120.3109 estimate D2E/DX2 ! ! D6 D(8,1,9,2) 0.0439 estimate D2E/DX2 ! ! D7 D(5,2,3,6) -0.0188 estimate D2E/DX2 ! ! D8 D(5,2,3,8) 179.9795 estimate D2E/DX2 ! ! D9 D(9,2,3,6) 179.9769 estimate D2E/DX2 ! ! D10 D(9,2,3,8) -0.0248 estimate D2E/DX2 ! ! D11 D(3,2,9,1) -0.0132 estimate D2E/DX2 ! ! D12 D(5,2,9,1) 179.9828 estimate D2E/DX2 ! ! D13 D(2,3,8,1) 0.0519 estimate D2E/DX2 ! ! D14 D(6,3,8,1) -179.9497 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 -4.736842 0.882353 0.000000 2 6 0 -2.813889 2.330173 0.000000 3 6 0 -3.889705 3.135730 -0.000288 4 1 0 -5.130831 0.356660 0.902846 5 1 0 -1.764102 2.626661 0.000282 6 1 0 -3.901062 4.226526 -0.000006 7 1 0 -5.131044 0.355094 -0.901902 8 8 0 -5.169612 2.355849 -0.001130 9 8 0 -3.201117 0.882353 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.407059 0.000000 3 C 2.407353 1.343987 0.000000 4 H 1.116562 3.174603 3.174787 0.000000 5 H 3.446708 1.090852 2.185713 4.159614 0.000000 6 H 3.447031 2.185887 1.090855 4.159728 2.669488 7 H 1.116613 3.175464 3.175810 1.804749 4.160559 8 O 1.535735 2.355863 1.498792 2.194410 3.416261 9 O 1.535725 1.498709 2.356239 2.194375 2.260005 6 7 8 9 6 H 0.000000 7 H 4.161040 0.000000 8 O 2.260233 2.194515 0.000000 9 O 3.416638 2.194549 2.458895 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 1.250086 -0.000700 0.000289 2 6 0 -1.060904 0.672542 -0.000035 3 6 0 -1.061937 -0.671445 0.000187 4 1 0 1.907007 -0.001148 0.903154 5 1 0 -1.926943 1.335818 -0.000031 6 1 0 -1.928784 -1.333669 0.000694 7 1 0 1.908442 -0.001065 -0.901594 8 8 0 0.329051 -1.229592 -0.000402 9 8 0 0.330550 1.229302 -0.000205 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8445776 7.6876117 3.9831013 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 167.5095130989 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= 3.00D-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) = -267.079997791 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0119 ********************************************************************** 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 -- -19.18002 -19.17998 -10.30686 -10.24864 -10.24783 Alpha occ. eigenvalues -- -1.03943 -0.96720 -0.75959 -0.65389 -0.58717 Alpha occ. eigenvalues -- -0.51320 -0.47151 -0.43856 -0.43756 -0.38470 Alpha occ. eigenvalues -- -0.34632 -0.33993 -0.32289 -0.20920 Alpha virt. eigenvalues -- 0.02612 0.06040 0.07909 0.10519 0.12261 Alpha virt. eigenvalues -- 0.13576 0.14719 0.15691 0.27204 0.36389 Alpha virt. eigenvalues -- 0.48652 0.51470 0.51961 0.52186 0.58558 Alpha virt. eigenvalues -- 0.61175 0.62694 0.64805 0.69780 0.79005 Alpha virt. eigenvalues -- 0.80764 0.81932 0.86986 0.89678 0.96120 Alpha virt. eigenvalues -- 0.97902 1.03911 1.05427 1.09991 1.12988 Alpha virt. eigenvalues -- 1.19869 1.31230 1.41240 1.41644 1.44817 Alpha virt. eigenvalues -- 1.52837 1.57840 1.65420 1.68241 1.74885 Alpha virt. eigenvalues -- 1.78923 1.86278 1.86365 1.93718 1.94337 Alpha virt. eigenvalues -- 2.03742 2.10897 2.14752 2.16361 2.28225 Alpha virt. eigenvalues -- 2.32741 2.44025 2.51042 2.57296 2.65619 Alpha virt. eigenvalues -- 2.68934 2.75640 2.80683 3.03609 3.82572 Alpha virt. eigenvalues -- 3.91154 4.10282 4.26767 4.32492 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.711714 -0.040128 -0.040137 0.352318 0.003984 0.003979 2 C -0.040128 4.836286 0.611888 0.002826 0.364271 -0.041768 3 C -0.040137 0.611888 4.836277 0.002822 -0.041783 0.364275 4 H 0.352318 0.002826 0.002822 0.607655 -0.000083 -0.000083 5 H 0.003984 0.364271 -0.041783 -0.000083 0.519035 0.000921 6 H 0.003979 -0.041768 0.364275 -0.000083 0.000921 0.518949 7 H 0.352353 0.002819 0.002822 -0.068438 -0.000083 -0.000083 8 O 0.233362 -0.034667 0.226260 -0.030845 0.002286 -0.025830 9 O 0.233310 0.226314 -0.034637 -0.030851 -0.025849 0.002282 7 8 9 1 C 0.352353 0.233362 0.233310 2 C 0.002819 -0.034667 0.226314 3 C 0.002822 0.226260 -0.034637 4 H -0.068438 -0.030845 -0.030851 5 H -0.000083 0.002286 -0.025849 6 H -0.000083 -0.025830 0.002282 7 H 0.607491 -0.030804 -0.030793 8 O -0.030804 8.201059 -0.031950 9 O -0.030793 -0.031950 8.200974 Mulliken charges: 1 1 C 0.189245 2 C 0.072159 3 C 0.072214 4 H 0.164679 5 H 0.177301 6 H 0.177358 7 H 0.164717 8 O -0.508873 9 O -0.508801 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.518641 2 C 0.249461 3 C 0.249572 8 O -0.508873 9 O -0.508801 Electronic spatial extent (au): = 326.3553 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7122 Y= 0.0003 Z= 0.0018 Tot= 0.7122 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.8606 YY= -32.1142 ZZ= -29.8589 XY= -0.0050 XZ= -0.0005 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7506 YY= -4.5030 ZZ= -2.2477 XY= -0.0050 XZ= -0.0005 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4052 YYY= 0.0113 ZZZ= -0.0005 XYY= -6.9137 XXY= -0.0118 XXZ= 0.0005 XZZ= 3.8449 YZZ= -0.0018 YYZ= 0.0017 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -179.3724 YYYY= -171.4927 ZZZZ= -33.9910 XXXY= 0.0132 XXXZ= -0.0132 YYYX= -0.0121 YYYZ= -0.0018 ZZZX= 0.0021 ZZZY= 0.0002 XXYY= -52.3404 XXZZ= -40.1205 YYZZ= -34.7105 XXYZ= -0.0036 YYXZ= -0.0012 ZZXY= 0.0004 N-N= 1.675095130989D+02 E-N=-9.596793496909D+02 KE= 2.639484417229D+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 0.028805498 0.038503851 -0.000018725 2 6 -0.040562252 -0.031920203 0.000012512 3 6 -0.019213788 -0.048094266 -0.000027933 4 1 0.009591953 0.012809225 -0.006059491 5 1 -0.005360498 -0.012623577 0.000005113 6 1 -0.010597118 -0.008712631 -0.000019821 7 1 0.009615401 0.012851040 0.006057900 8 8 0.054580356 -0.011905605 0.000073945 9 8 -0.026859553 0.049092166 -0.000023499 ------------------------------------------------------------------- Cartesian Forces: Max 0.054580356 RMS 0.023471315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064436830 RMS 0.020966323 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 --- 0.00263 0.01436 0.01753 0.02304 0.06865 Eigenvalues --- 0.09481 0.11351 0.11699 0.16000 0.16000 Eigenvalues --- 0.22472 0.23352 0.28113 0.28647 0.31686 Eigenvalues --- 0.31910 0.31915 0.32303 0.34714 0.34714 Eigenvalues --- 0.53739 RFO step: Lambda=-4.66855196D-02 EMin= 2.63176556D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.807 Iteration 1 RMS(Cart)= 0.07552004 RMS(Int)= 0.00069817 Iteration 2 RMS(Cart)= 0.00066979 RMS(Int)= 0.00017620 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00017620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11000 -0.01432 0.00000 -0.03159 -0.03159 2.07841 R2 2.11009 -0.01436 0.00000 -0.03169 -0.03169 2.07841 R3 2.90212 -0.05249 0.00000 -0.12411 -0.12391 2.77821 R4 2.90210 -0.05245 0.00000 -0.12403 -0.12383 2.77827 R5 2.53977 -0.02545 0.00000 -0.03515 -0.03539 2.50437 R6 2.06141 -0.00859 0.00000 -0.01761 -0.01761 2.04380 R7 2.83215 -0.06444 0.00000 -0.14080 -0.14089 2.69126 R8 2.06142 -0.00860 0.00000 -0.01763 -0.01763 2.04378 R9 2.83231 -0.06441 0.00000 -0.14077 -0.14087 2.69144 A1 1.88202 0.00968 0.00000 0.04664 0.04658 1.92860 A2 1.93146 -0.00636 0.00000 -0.02386 -0.02372 1.90774 A3 1.93142 -0.00637 0.00000 -0.02388 -0.02374 1.90768 A4 1.93155 -0.00639 0.00000 -0.02400 -0.02386 1.90769 A5 1.93161 -0.00638 0.00000 -0.02398 -0.02384 1.90777 A6 1.85647 0.01536 0.00000 0.04706 0.04771 1.90418 A7 2.22361 0.00952 0.00000 0.04094 0.04113 2.26474 A8 1.95218 0.00300 0.00000 0.00421 0.00383 1.95601 A9 2.10739 -0.01252 0.00000 -0.04515 -0.04496 2.06243 A10 2.22393 0.00946 0.00000 0.04074 0.04093 2.26486 A11 1.95162 0.00312 0.00000 0.00457 0.00419 1.95581 A12 2.10763 -0.01257 0.00000 -0.04531 -0.04512 2.06251 A13 1.83238 -0.01077 0.00000 -0.02801 -0.02796 1.80441 A14 1.83214 -0.01071 0.00000 -0.02782 -0.02777 1.80436 D1 2.09782 -0.00192 0.00000 -0.01358 -0.01370 2.08412 D2 -2.10009 0.00193 0.00000 0.01374 0.01385 -2.08624 D3 -0.00099 -0.00001 0.00000 -0.00002 -0.00002 -0.00102 D4 -2.09807 0.00192 0.00000 0.01367 0.01378 -2.08429 D5 2.09982 -0.00193 0.00000 -0.01366 -0.01377 2.08605 D6 0.00077 0.00001 0.00000 0.00011 0.00012 0.00088 D7 -0.00033 0.00000 0.00000 0.00002 0.00002 -0.00031 D8 3.14123 0.00000 0.00000 0.00005 0.00005 3.14129 D9 3.14119 0.00001 0.00000 0.00014 0.00015 3.14133 D10 -0.00043 0.00001 0.00000 0.00018 0.00018 -0.00025 D11 -0.00023 -0.00001 0.00000 -0.00017 -0.00017 -0.00040 D12 3.14129 -0.00001 0.00000 -0.00006 -0.00006 3.14124 D13 0.00091 -0.00001 0.00000 -0.00012 -0.00012 0.00079 D14 -3.14071 -0.00001 0.00000 -0.00009 -0.00009 -3.14080 Item Value Threshold Converged? Maximum Force 0.064437 0.000450 NO RMS Force 0.020966 0.000300 NO Maximum Displacement 0.167834 0.001800 NO RMS Displacement 0.075326 0.001200 NO Predicted change in Energy=-2.459128D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.690291 0.944618 0.000021 2 6 0 -2.857972 2.286818 0.000045 3 6 0 -3.918885 3.081030 -0.000306 4 1 0 -5.065838 0.443436 0.904146 5 1 0 -1.805974 2.537847 0.000348 6 1 0 -3.974510 4.161122 -0.000113 7 1 0 -5.066075 0.442040 -0.903230 8 8 0 -5.138149 2.344904 -0.001040 9 8 0 -3.220510 0.909584 -0.000070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.271319 0.000000 3 C 2.271415 1.325258 0.000000 4 H 1.099845 3.014983 3.015035 0.000000 5 H 3.295097 1.081534 2.181614 3.978708 0.000000 6 H 3.295185 2.181668 1.081524 3.978677 2.708795 7 H 1.099846 3.015763 3.015889 1.807376 3.979588 8 O 1.470163 2.280916 1.424249 2.107171 3.337756 9 O 1.470199 1.424151 2.280988 2.107164 2.156885 6 7 8 9 6 H 0.000000 7 H 3.979787 0.000000 8 O 2.157013 2.107139 0.000000 9 O 3.337817 2.107227 2.395305 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 1.170201 -0.000141 0.000298 2 6 0 -1.002236 0.662738 0.000021 3 6 0 -1.002488 -0.662520 0.000139 4 1 0 1.796447 -0.000226 0.904442 5 1 0 -1.833512 1.354616 0.000053 6 1 0 -1.833934 -1.354179 0.000552 7 1 0 1.797762 -0.000220 -0.902934 8 8 0 0.317394 -1.197680 -0.000364 9 8 0 0.317652 1.197625 -0.000244 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6088431 8.1820577 4.3128732 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 173.9972350539 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= 2.44D-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\ac4515\3rd year\Transition States\Ex 2\endo\B3-dioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000001 -0.000235 Ang= 0.03 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) = -267.106166019 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0098 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 0.008253667 0.011034295 -0.000019341 2 6 -0.004605516 -0.019177189 0.000011718 3 6 -0.017133599 -0.009898729 -0.000013102 4 1 0.001701127 0.002270622 -0.001230517 5 1 -0.000998935 -0.004724973 0.000004768 6 1 -0.004253402 -0.002287793 -0.000013026 7 1 0.001711614 0.002278504 0.001240205 8 8 0.031442668 -0.007526600 0.000038772 9 8 -0.016117625 0.028031862 -0.000019477 ------------------------------------------------------------------- Cartesian Forces: Max 0.031442668 RMS 0.010761949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025118436 RMS 0.007900115 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= -2.62D-02 DEPred=-2.46D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0367D-01 Trust test= 1.06D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00262 0.01453 0.01819 0.02354 0.06709 Eigenvalues --- 0.09525 0.11623 0.11966 0.15808 0.16000 Eigenvalues --- 0.21884 0.22481 0.27984 0.28649 0.31028 Eigenvalues --- 0.31651 0.31912 0.32812 0.34714 0.34862 Eigenvalues --- 0.54857 RFO step: Lambda=-2.85140565D-03 EMin= 2.61631913D-03 Quartic linear search produced a step of 0.40218. Iteration 1 RMS(Cart)= 0.03223613 RMS(Int)= 0.00047297 Iteration 2 RMS(Cart)= 0.00062840 RMS(Int)= 0.00016054 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00016054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07841 -0.00263 -0.01271 0.00709 -0.00561 2.07279 R2 2.07841 -0.00264 -0.01274 0.00707 -0.00567 2.07274 R3 2.77821 -0.02067 -0.04983 -0.02475 -0.07436 2.70385 R4 2.77827 -0.02067 -0.04980 -0.02480 -0.07438 2.70390 R5 2.50437 -0.00142 -0.01423 0.01477 0.00026 2.50463 R6 2.04380 -0.00207 -0.00708 0.00180 -0.00528 2.03852 R7 2.69126 -0.02509 -0.05666 -0.02492 -0.08168 2.60958 R8 2.04378 -0.00207 -0.00709 0.00183 -0.00527 2.03852 R9 2.69144 -0.02512 -0.05665 -0.02506 -0.08181 2.60963 A1 1.92860 0.00159 0.01873 -0.01724 0.00142 1.93002 A2 1.90774 0.00017 -0.00954 0.01558 0.00601 1.91375 A3 1.90768 0.00016 -0.00955 0.01555 0.00598 1.91366 A4 1.90769 0.00017 -0.00960 0.01569 0.00607 1.91376 A5 1.90777 0.00016 -0.00959 0.01559 0.00598 1.91375 A6 1.90418 -0.00230 0.01919 -0.04574 -0.02601 1.87817 A7 2.26474 0.00618 0.01654 0.01694 0.03367 2.29841 A8 1.95601 -0.00345 0.00154 -0.02206 -0.02090 1.93511 A9 2.06243 -0.00274 -0.01808 0.00512 -0.01277 2.04966 A10 2.26486 0.00617 0.01646 0.01697 0.03362 2.29848 A11 1.95581 -0.00341 0.00169 -0.02206 -0.02076 1.93505 A12 2.06251 -0.00276 -0.01815 0.00510 -0.01286 2.04965 A13 1.80441 0.00457 -0.01125 0.04496 0.03382 1.83823 A14 1.80436 0.00458 -0.01117 0.04491 0.03385 1.83821 D1 2.08412 -0.00108 -0.00551 0.00060 -0.00494 2.07919 D2 -2.08624 0.00108 0.00557 -0.00118 0.00442 -2.08181 D3 -0.00102 0.00000 -0.00001 -0.00023 -0.00024 -0.00126 D4 -2.08429 0.00108 0.00554 -0.00055 0.00502 -2.07927 D5 2.08605 -0.00107 -0.00554 0.00131 -0.00425 2.08180 D6 0.00088 0.00001 0.00005 0.00030 0.00035 0.00123 D7 -0.00031 0.00000 0.00001 0.00006 0.00007 -0.00024 D8 3.14129 0.00000 0.00002 0.00001 0.00003 3.14131 D9 3.14133 0.00001 0.00006 0.00019 0.00025 3.14158 D10 -0.00025 0.00001 0.00007 0.00014 0.00021 -0.00005 D11 -0.00040 -0.00001 -0.00007 -0.00028 -0.00035 -0.00075 D12 3.14124 0.00000 -0.00002 -0.00017 -0.00020 3.14104 D13 0.00079 -0.00001 -0.00005 0.00008 0.00003 0.00082 D14 -3.14080 -0.00001 -0.00004 0.00004 0.00000 -3.14080 Item Value Threshold Converged? Maximum Force 0.025118 0.000450 NO RMS Force 0.007900 0.000300 NO Maximum Displacement 0.089078 0.001800 NO RMS Displacement 0.032484 0.001200 NO Predicted change in Energy=-4.854802D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.676220 0.963457 -0.000024 2 6 0 -2.866149 2.275752 0.000113 3 6 0 -3.927203 3.070004 -0.000294 4 1 0 -5.050222 0.464214 0.902203 5 1 0 -1.809043 2.490709 0.000512 6 1 0 -4.018904 4.144837 -0.000140 7 1 0 -5.050694 0.462659 -0.901156 8 8 0 -5.094307 2.331826 -0.001090 9 8 0 -3.245463 0.947940 -0.000322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.235727 0.000000 3 C 2.235747 1.325396 0.000000 4 H 1.096875 2.977518 2.977552 0.000000 5 H 3.248569 1.078740 2.195948 3.927464 0.000000 6 H 3.248575 2.195979 1.078737 3.927445 2.760368 7 H 1.096845 2.978562 2.978596 1.803359 3.928651 8 O 1.430815 2.228864 1.380956 2.075056 3.289105 9 O 1.430841 1.380929 2.228885 2.075017 2.107947 6 7 8 9 6 H 0.000000 7 H 3.928722 0.000000 8 O 2.107961 2.075044 0.000000 9 O 3.289128 2.075056 2.309408 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 1.151966 -0.000057 0.000366 2 6 0 -0.983257 0.662737 0.000112 3 6 0 -0.983338 -0.662659 0.000124 4 1 0 1.775685 -0.000045 0.902647 5 1 0 -1.788776 1.380245 0.000215 6 1 0 -1.788894 -1.380122 0.000435 7 1 0 1.777367 -0.000062 -0.900712 8 8 0 0.306980 -1.154713 -0.000406 9 8 0 0.307069 1.154695 -0.000369 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9297480 8.6136595 4.5127463 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 177.7265939500 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\ac4515\3rd year\Transition States\Ex 2\endo\B3-dioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000008 -0.000040 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) = -267.110099406 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0086 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 0.001221922 0.001617173 0.000004054 2 6 0.004388719 0.002967944 0.000005997 3 6 0.001596422 0.005024759 0.000008439 4 1 -0.000611159 -0.000808661 0.000928152 5 1 0.000051254 -0.001404463 0.000002474 6 1 -0.001359252 -0.000345991 -0.000006500 7 1 -0.000603620 -0.000805370 -0.000920275 8 8 -0.004753356 -0.001313401 -0.000006703 9 8 0.000069069 -0.004931990 -0.000015639 ------------------------------------------------------------------- Cartesian Forces: Max 0.005024759 RMS 0.002075564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004312831 RMS 0.001405991 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 1 2 3 DE= -3.93D-03 DEPred=-4.85D-03 R= 8.10D-01 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 8.4853D-01 5.2995D-01 Trust test= 8.10D-01 RLast= 1.77D-01 DXMaxT set to 5.30D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00262 0.01408 0.01862 0.02386 0.06879 Eigenvalues --- 0.09615 0.11431 0.11808 0.15672 0.16000 Eigenvalues --- 0.22509 0.24002 0.28001 0.28621 0.31599 Eigenvalues --- 0.31790 0.31912 0.34714 0.34729 0.38392 Eigenvalues --- 0.56663 RFO step: Lambda=-1.47369599D-04 EMin= 2.62166833D-03 Quartic linear search produced a step of -0.07489. Iteration 1 RMS(Cart)= 0.00505352 RMS(Int)= 0.00002390 Iteration 2 RMS(Cart)= 0.00002114 RMS(Int)= 0.00000748 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07279 0.00134 0.00042 0.00299 0.00341 2.07620 R2 2.07274 0.00133 0.00042 0.00295 0.00338 2.07612 R3 2.70385 0.00106 0.00557 -0.00460 0.00096 2.70481 R4 2.70390 0.00106 0.00557 -0.00460 0.00096 2.70485 R5 2.50463 0.00431 -0.00002 0.00720 0.00720 2.51183 R6 2.03852 -0.00023 0.00040 -0.00123 -0.00083 2.03769 R7 2.60958 0.00425 0.00612 0.00470 0.01082 2.62040 R8 2.03852 -0.00023 0.00039 -0.00122 -0.00083 2.03769 R9 2.60963 0.00425 0.00613 0.00467 0.01080 2.62043 A1 1.93002 -0.00028 -0.00011 -0.00186 -0.00196 1.92806 A2 1.91375 -0.00030 -0.00045 -0.00039 -0.00083 1.91291 A3 1.91366 -0.00029 -0.00045 -0.00033 -0.00077 1.91289 A4 1.91376 -0.00030 -0.00045 -0.00043 -0.00088 1.91288 A5 1.91375 -0.00030 -0.00045 -0.00042 -0.00087 1.91288 A6 1.87817 0.00151 0.00195 0.00357 0.00549 1.88366 A7 2.29841 0.00175 -0.00252 0.01227 0.00974 2.30815 A8 1.93511 -0.00067 0.00157 -0.00255 -0.00096 1.93415 A9 2.04966 -0.00108 0.00096 -0.00972 -0.00877 2.04089 A10 2.29848 0.00174 -0.00252 0.01222 0.00969 2.30817 A11 1.93505 -0.00066 0.00155 -0.00249 -0.00091 1.93414 A12 2.04965 -0.00108 0.00096 -0.00973 -0.00878 2.04087 A13 1.83823 -0.00009 -0.00253 0.00072 -0.00182 1.83641 A14 1.83821 -0.00009 -0.00253 0.00074 -0.00180 1.83641 D1 2.07919 0.00036 0.00037 0.00071 0.00107 2.08026 D2 -2.08181 -0.00036 -0.00033 -0.00212 -0.00245 -2.08426 D3 -0.00126 0.00000 0.00002 -0.00077 -0.00076 -0.00201 D4 -2.07927 -0.00036 -0.00038 -0.00053 -0.00090 -2.08017 D5 2.08180 0.00036 0.00032 0.00225 0.00257 2.08437 D6 0.00123 0.00001 -0.00003 0.00092 0.00089 0.00212 D7 -0.00024 0.00000 -0.00001 0.00008 0.00008 -0.00017 D8 3.14131 0.00000 0.00000 0.00003 0.00003 3.14134 D9 3.14158 0.00000 -0.00002 0.00031 0.00029 -3.14131 D10 -0.00005 0.00000 -0.00002 0.00026 0.00024 0.00019 D11 -0.00075 0.00000 0.00003 -0.00073 -0.00070 -0.00145 D12 3.14104 0.00000 0.00001 -0.00054 -0.00053 3.14051 D13 0.00082 0.00000 0.00000 0.00033 0.00033 0.00115 D14 -3.14080 0.00000 0.00000 0.00029 0.00029 -3.14051 Item Value Threshold Converged? Maximum Force 0.004313 0.000450 NO RMS Force 0.001406 0.000300 NO Maximum Displacement 0.017638 0.001800 NO RMS Displacement 0.005044 0.001200 NO Predicted change in Energy=-1.022344D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.675382 0.964566 -0.000088 2 6 0 -2.862022 2.278078 0.000194 3 6 0 -3.926142 3.074592 -0.000282 4 1 0 -5.050284 0.464055 0.903257 5 1 0 -1.803309 2.482672 0.000863 6 1 0 -4.028238 4.148046 0.000001 7 1 0 -5.051275 0.462003 -0.901824 8 8 0 -5.097384 2.332264 -0.001448 9 8 0 -3.244167 0.945121 -0.000872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.239104 0.000000 3 C 2.239100 1.329205 0.000000 4 H 1.098679 2.982397 2.982445 0.000000 5 H 3.248607 1.078301 2.203812 3.928355 0.000000 6 H 3.248590 2.203823 1.078298 3.928388 2.779168 7 H 1.098633 2.984056 2.984011 1.805083 3.930296 8 O 1.431323 2.236019 1.386672 2.076274 3.297508 9 O 1.431347 1.386654 2.236008 2.076278 2.107163 6 7 8 9 6 H 0.000000 7 H 3.930242 0.000000 8 O 2.107164 2.076217 0.000000 9 O 3.297498 2.076236 2.314860 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 1.151349 0.000070 0.000612 2 6 0 -0.986891 0.664539 0.000256 3 6 0 -0.986803 -0.664666 0.000149 4 1 0 1.776507 0.000153 0.904090 5 1 0 -1.785154 1.389458 0.000554 6 1 0 -1.784950 -1.389710 0.000463 7 1 0 1.779127 0.000088 -0.900991 8 8 0 0.309370 -1.157408 -0.000606 9 8 0 0.309198 1.157452 -0.000672 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9013673 8.5672342 4.4930037 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 177.3518142310 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\endo\B3-dioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000024 -0.000055 Ang= 0.01 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) = -267.110210953 A.U. after 9 cycles NFock= 9 Conv=0.12D-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 0.000054870 0.000062731 -0.000015538 2 6 -0.000537485 0.001368526 -0.000008250 3 6 0.001455167 -0.000132333 0.000021762 4 1 -0.000179498 -0.000236981 0.000054108 5 1 0.000088045 -0.000501130 -0.000001750 6 1 -0.000504046 -0.000055219 -0.000001587 7 1 -0.000174170 -0.000236364 -0.000035372 8 8 -0.000106880 -0.000122328 -0.000013772 9 8 -0.000096003 -0.000146902 0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.001455167 RMS 0.000432762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000670064 RMS 0.000264084 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 1 2 3 4 DE= -1.12D-04 DEPred=-1.02D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-02 DXNew= 8.9126D-01 8.0316D-02 Trust test= 1.09D+00 RLast= 2.68D-02 DXMaxT set to 5.30D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00262 0.01406 0.01877 0.02397 0.06836 Eigenvalues --- 0.09387 0.11474 0.11848 0.12351 0.16000 Eigenvalues --- 0.22510 0.24671 0.28624 0.28968 0.31601 Eigenvalues --- 0.31811 0.31913 0.34696 0.34714 0.36901 Eigenvalues --- 0.62374 RFO step: Lambda=-1.19709643D-05 EMin= 2.61906656D-03 Quartic linear search produced a step of 0.12931. Iteration 1 RMS(Cart)= 0.00213632 RMS(Int)= 0.00000592 Iteration 2 RMS(Cart)= 0.00000558 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07620 0.00021 0.00044 0.00046 0.00090 2.07711 R2 2.07612 0.00020 0.00044 0.00040 0.00084 2.07696 R3 2.70481 0.00000 0.00012 -0.00057 -0.00045 2.70436 R4 2.70485 -0.00001 0.00012 -0.00061 -0.00048 2.70437 R5 2.51183 -0.00067 0.00093 -0.00192 -0.00098 2.51085 R6 2.03769 -0.00001 -0.00011 -0.00005 -0.00015 2.03754 R7 2.62040 0.00047 0.00140 0.00039 0.00179 2.62219 R8 2.03769 -0.00001 -0.00011 -0.00004 -0.00015 2.03754 R9 2.62043 0.00046 0.00140 0.00036 0.00176 2.62219 A1 1.92806 -0.00022 -0.00025 -0.00192 -0.00218 1.92588 A2 1.91291 0.00016 -0.00011 0.00095 0.00084 1.91376 A3 1.91289 0.00016 -0.00010 0.00098 0.00088 1.91377 A4 1.91288 0.00017 -0.00011 0.00103 0.00092 1.91380 A5 1.91288 0.00016 -0.00011 0.00099 0.00088 1.91376 A6 1.88366 -0.00043 0.00071 -0.00202 -0.00131 1.88235 A7 2.30815 0.00056 0.00126 0.00365 0.00491 2.31305 A8 1.93415 -0.00007 -0.00012 -0.00051 -0.00063 1.93352 A9 2.04089 -0.00048 -0.00113 -0.00314 -0.00428 2.03661 A10 2.30817 0.00055 0.00125 0.00365 0.00490 2.31307 A11 1.93414 -0.00008 -0.00012 -0.00052 -0.00064 1.93350 A12 2.04087 -0.00048 -0.00114 -0.00313 -0.00426 2.03661 A13 1.83641 0.00029 -0.00024 0.00153 0.00129 1.83770 A14 1.83641 0.00029 -0.00023 0.00152 0.00128 1.83770 D1 2.08026 0.00003 0.00014 -0.00091 -0.00077 2.07949 D2 -2.08426 -0.00004 -0.00032 -0.00203 -0.00235 -2.08661 D3 -0.00201 0.00000 -0.00010 -0.00144 -0.00154 -0.00355 D4 -2.08017 -0.00003 -0.00012 0.00062 0.00051 -2.07966 D5 2.08437 0.00004 0.00033 0.00175 0.00208 2.08645 D6 0.00212 0.00000 0.00012 0.00114 0.00125 0.00337 D7 -0.00017 0.00000 0.00001 0.00018 0.00019 0.00002 D8 3.14134 0.00000 0.00000 -0.00034 -0.00034 3.14101 D9 -3.14131 0.00000 0.00004 -0.00003 0.00001 -3.14130 D10 0.00019 -0.00001 0.00003 -0.00055 -0.00052 -0.00032 D11 -0.00145 0.00000 -0.00009 -0.00039 -0.00048 -0.00193 D12 3.14051 0.00000 -0.00007 -0.00056 -0.00063 3.13988 D13 0.00115 0.00001 0.00004 0.00124 0.00128 0.00243 D14 -3.14051 0.00000 0.00004 0.00081 0.00085 -3.13967 Item Value Threshold Converged? Maximum Force 0.000670 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.007327 0.001800 NO RMS Displacement 0.002135 0.001200 NO Predicted change in Energy=-7.378055D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.675290 0.964680 -0.000254 2 6 0 -2.861070 2.279796 0.000156 3 6 0 -3.924771 3.075999 -0.000099 4 1 0 -5.050624 0.463821 0.903301 5 1 0 -1.801445 2.479172 0.001180 6 1 0 -4.032115 4.148861 0.000625 7 1 0 -5.052245 0.460472 -0.901171 8 8 0 -5.096325 2.332428 -0.002399 9 8 0 -3.244319 0.946171 -0.001537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.240743 0.000000 3 C 2.240747 1.328684 0.000000 4 H 1.099157 2.984557 2.984485 0.000000 5 H 3.248488 1.078219 2.205610 3.928438 0.000000 6 H 3.248489 2.205618 1.078219 3.928320 2.786350 7 H 1.099078 2.987236 2.987325 1.804476 3.931551 8 O 1.431087 2.235877 1.387603 2.077035 3.298148 9 O 1.431091 1.387602 2.235885 2.077048 2.105228 6 7 8 9 6 H 0.000000 7 H 3.931681 0.000000 8 O 2.105227 2.077006 0.000000 9 O 3.298158 2.076979 2.313360 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 1.152013 -0.000032 0.001022 2 6 0 -0.987964 0.664366 0.000257 3 6 0 -0.988003 -0.664318 0.000421 4 1 0 1.777493 -0.000109 0.904859 5 1 0 -1.782529 1.393216 0.000693 6 1 0 -1.782599 -1.393134 0.001017 7 1 0 1.781960 0.000030 -0.899611 8 8 0 0.309307 -1.156686 -0.001139 9 8 0 0.309368 1.156674 -0.001006 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8907116 8.5737412 4.4919889 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 177.3287125191 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\endo\B3-dioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000047 0.000047 Ang= -0.01 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) = -267.110219062 A.U. after 8 cycles NFock= 8 Conv=0.70D-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 0.000076682 0.000098540 -0.000013117 2 6 -0.000273354 0.000106463 0.000030684 3 6 0.000178030 -0.000236857 -0.000009548 4 1 -0.000003110 -0.000009435 -0.000025843 5 1 0.000036283 -0.000087099 0.000001387 6 1 -0.000092854 0.000010129 -0.000006729 7 1 -0.000002484 0.000005298 0.000052146 8 8 0.000030131 0.000062635 -0.000001288 9 8 0.000050676 0.000050327 -0.000027692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273354 RMS 0.000090787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166658 RMS 0.000054158 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 1 2 3 4 5 DE= -8.11D-06 DEPred=-7.38D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-02 DXNew= 8.9126D-01 3.3614D-02 Trust test= 1.10D+00 RLast= 1.12D-02 DXMaxT set to 5.30D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00260 0.01406 0.01884 0.02402 0.06835 Eigenvalues --- 0.08719 0.11263 0.11469 0.11852 0.16000 Eigenvalues --- 0.22510 0.24397 0.28624 0.29581 0.31600 Eigenvalues --- 0.31785 0.31911 0.34714 0.34880 0.39909 Eigenvalues --- 0.61451 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.16460988D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10157 -0.10157 Iteration 1 RMS(Cart)= 0.00086164 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07711 -0.00002 0.00009 -0.00005 0.00005 2.07715 R2 2.07696 -0.00004 0.00009 -0.00014 -0.00005 2.07690 R3 2.70436 -0.00005 -0.00005 -0.00013 -0.00018 2.70418 R4 2.70437 -0.00005 -0.00005 -0.00013 -0.00018 2.70419 R5 2.51085 -0.00017 -0.00010 -0.00015 -0.00025 2.51060 R6 2.03754 0.00002 -0.00002 0.00007 0.00006 2.03759 R7 2.62219 -0.00011 0.00018 -0.00035 -0.00016 2.62202 R8 2.03754 0.00002 -0.00002 0.00007 0.00006 2.03759 R9 2.62219 -0.00011 0.00018 -0.00034 -0.00016 2.62203 A1 1.92588 -0.00002 -0.00022 -0.00029 -0.00052 1.92537 A2 1.91376 0.00001 0.00009 0.00005 0.00014 1.91390 A3 1.91377 0.00000 0.00009 0.00000 0.00008 1.91385 A4 1.91380 -0.00001 0.00009 -0.00005 0.00005 1.91385 A5 1.91376 0.00000 0.00009 0.00005 0.00013 1.91389 A6 1.88235 0.00003 -0.00013 0.00026 0.00013 1.88248 A7 2.31305 0.00007 0.00050 0.00037 0.00087 2.31393 A8 1.93352 0.00004 -0.00006 0.00011 0.00005 1.93357 A9 2.03661 -0.00011 -0.00043 -0.00049 -0.00092 2.03569 A10 2.31307 0.00007 0.00050 0.00036 0.00086 2.31393 A11 1.93350 0.00004 -0.00006 0.00013 0.00007 1.93357 A12 2.03661 -0.00011 -0.00043 -0.00049 -0.00092 2.03569 A13 1.83770 -0.00005 0.00013 -0.00026 -0.00013 1.83757 A14 1.83770 -0.00005 0.00013 -0.00025 -0.00012 1.83757 D1 2.07949 0.00001 -0.00008 -0.00134 -0.00142 2.07807 D2 -2.08661 -0.00002 -0.00024 -0.00170 -0.00194 -2.08854 D3 -0.00355 0.00000 -0.00016 -0.00152 -0.00167 -0.00523 D4 -2.07966 -0.00001 0.00005 0.00185 0.00191 -2.07776 D5 2.08645 0.00002 0.00021 0.00219 0.00240 2.08886 D6 0.00337 0.00001 0.00013 0.00207 0.00220 0.00557 D7 0.00002 0.00000 0.00002 -0.00019 -0.00017 -0.00015 D8 3.14101 0.00000 -0.00003 0.00015 0.00012 3.14112 D9 -3.14130 0.00001 0.00000 0.00065 0.00065 -3.14065 D10 -0.00032 0.00001 -0.00005 0.00099 0.00094 0.00062 D11 -0.00193 -0.00001 -0.00005 -0.00190 -0.00195 -0.00388 D12 3.13988 0.00000 -0.00006 -0.00120 -0.00127 3.13861 D13 0.00243 -0.00001 0.00013 0.00036 0.00049 0.00292 D14 -3.13967 0.00000 0.00009 0.00064 0.00073 -3.13894 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.002624 0.001800 NO RMS Displacement 0.000862 0.001200 YES Predicted change in Energy=-2.946817D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.675094 0.964936 -0.000459 2 6 0 -2.861071 2.279903 0.000445 3 6 0 -3.924670 3.076019 -0.000183 4 1 0 -5.049801 0.464481 0.903609 5 1 0 -1.801246 2.478367 0.002130 6 1 0 -4.032944 4.148817 0.000932 7 1 0 -5.052964 0.459967 -0.900530 8 8 0 -5.096195 2.332564 -0.003218 9 8 0 -3.244220 0.946343 -0.002925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.240495 0.000000 3 C 2.240493 1.328550 0.000000 4 H 1.099181 2.983622 2.983771 0.000000 5 H 3.247997 1.078249 2.205929 3.927023 0.000000 6 H 3.247993 2.205930 1.078248 3.927233 2.787629 7 H 1.099049 2.988029 2.987876 1.804148 3.932226 8 O 1.430993 2.235747 1.387518 2.077071 3.298178 9 O 1.430998 1.387514 2.235742 2.077046 2.104590 6 7 8 9 6 H 0.000000 7 H 3.932008 0.000000 8 O 2.104589 2.076935 0.000000 9 O 3.298173 2.076972 2.313314 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 1.151825 0.000027 0.001592 2 6 0 -0.987947 0.664252 0.000692 3 6 0 -0.987914 -0.664298 0.000372 4 1 0 1.776316 0.000164 0.906141 5 1 0 -1.781938 1.393771 0.001596 6 1 0 -1.781866 -1.393858 0.001045 7 1 0 1.783215 -0.000082 -0.897993 8 8 0 0.309311 -1.156650 -0.001548 9 8 0 0.309250 1.156665 -0.001792 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8928781 8.5738485 4.4925302 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 177.3394519383 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\ac4515\3rd year\Transition States\Ex 2\endo\B3-dioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000062 -0.000025 Ang= 0.01 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) = -267.110219353 A.U. after 8 cycles NFock= 8 Conv=0.41D-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 -0.000034087 -0.000047428 -0.000022908 2 6 -0.000018167 0.000020667 -0.000024477 3 6 0.000022930 -0.000010771 0.000055920 4 1 0.000002725 0.000014890 0.000014416 5 1 -0.000003761 0.000007385 -0.000009689 6 1 0.000008316 -0.000001290 0.000002729 7 1 0.000021426 0.000015917 0.000023985 8 8 0.000011222 -0.000005156 -0.000044927 9 8 -0.000010603 0.000005786 0.000004952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055920 RMS 0.000022251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036911 RMS 0.000013300 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 1 2 3 4 5 6 DE= -2.91D-07 DEPred=-2.95D-07 R= 9.86D-01 Trust test= 9.86D-01 RLast= 5.84D-03 DXMaxT set to 5.30D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00191 0.01682 0.01867 0.02404 0.06829 Eigenvalues --- 0.09762 0.11033 0.11470 0.12462 0.16000 Eigenvalues --- 0.22511 0.24788 0.28624 0.29515 0.31600 Eigenvalues --- 0.31825 0.31997 0.34714 0.34925 0.40737 Eigenvalues --- 0.59145 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.57124848D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84419 0.21775 -0.06193 Iteration 1 RMS(Cart)= 0.00109464 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07715 0.00000 0.00005 -0.00001 0.00004 2.07719 R2 2.07690 -0.00003 0.00006 -0.00016 -0.00010 2.07681 R3 2.70418 0.00000 0.00000 -0.00005 -0.00005 2.70413 R4 2.70419 0.00000 0.00000 -0.00006 -0.00006 2.70413 R5 2.51060 -0.00004 -0.00002 -0.00012 -0.00014 2.51045 R6 2.03759 0.00000 -0.00002 0.00003 0.00001 2.03761 R7 2.62202 0.00001 0.00014 -0.00015 -0.00001 2.62201 R8 2.03759 0.00000 -0.00002 0.00003 0.00001 2.03761 R9 2.62203 0.00001 0.00013 -0.00015 -0.00001 2.62201 A1 1.92537 0.00001 -0.00005 -0.00001 -0.00007 1.92530 A2 1.91390 -0.00001 0.00003 -0.00005 -0.00002 1.91388 A3 1.91385 0.00001 0.00004 0.00001 0.00005 1.91391 A4 1.91385 0.00001 0.00005 0.00001 0.00006 1.91391 A5 1.91389 -0.00001 0.00003 -0.00004 -0.00001 1.91388 A6 1.88248 -0.00002 -0.00010 0.00008 -0.00002 1.88246 A7 2.31393 -0.00001 0.00017 0.00014 0.00031 2.31423 A8 1.93357 0.00000 -0.00005 0.00005 0.00000 1.93357 A9 2.03569 0.00001 -0.00012 -0.00019 -0.00031 2.03538 A10 2.31393 -0.00001 0.00017 0.00013 0.00030 2.31423 A11 1.93357 0.00000 -0.00005 0.00005 0.00000 1.93357 A12 2.03569 0.00001 -0.00012 -0.00019 -0.00031 2.03538 A13 1.83757 0.00001 0.00010 -0.00010 0.00000 1.83757 A14 1.83757 0.00001 0.00010 -0.00010 0.00000 1.83757 D1 2.07807 -0.00002 0.00017 -0.00319 -0.00302 2.07505 D2 -2.08854 0.00000 0.00016 -0.00323 -0.00307 -2.09162 D3 -0.00523 -0.00001 0.00017 -0.00323 -0.00306 -0.00829 D4 -2.07776 0.00001 -0.00027 0.00277 0.00251 -2.07525 D5 2.08886 0.00000 -0.00025 0.00281 0.00256 2.09142 D6 0.00557 0.00000 -0.00026 0.00277 0.00251 0.00807 D7 -0.00015 0.00001 0.00004 0.00019 0.00023 0.00008 D8 3.14112 -0.00002 -0.00004 -0.00071 -0.00075 3.14037 D9 -3.14065 0.00000 -0.00010 0.00008 -0.00002 -3.14068 D10 0.00062 -0.00003 -0.00018 -0.00082 -0.00100 -0.00038 D11 -0.00388 0.00001 0.00027 -0.00125 -0.00098 -0.00485 D12 3.13861 0.00001 0.00016 -0.00134 -0.00119 3.13743 D13 0.00292 0.00002 0.00000 0.00253 0.00253 0.00545 D14 -3.13894 0.00001 -0.00006 0.00178 0.00172 -3.13721 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003581 0.001800 NO RMS Displacement 0.001095 0.001200 YES Predicted change in Energy=-1.287916D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.675055 0.964988 -0.000766 2 6 0 -2.861076 2.279961 0.000387 3 6 0 -3.924616 3.076031 0.000163 4 1 0 -5.049176 0.465779 0.904256 5 1 0 -1.801186 2.478100 0.002720 6 1 0 -4.033217 4.148800 0.002184 7 1 0 -5.053533 0.458745 -0.899804 8 8 0 -5.096132 2.332589 -0.005113 9 8 0 -3.244214 0.946406 -0.004223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.240462 0.000000 3 C 2.240460 1.328474 0.000000 4 H 1.099200 2.982618 2.982521 0.000000 5 H 3.247868 1.078255 2.206010 3.925767 0.000000 6 H 3.247865 2.206010 1.078254 3.925627 2.788047 7 H 1.098998 2.988986 2.989077 1.804079 3.933206 8 O 1.430964 2.235682 1.387510 2.077050 3.298167 9 O 1.430965 1.387510 2.235680 2.077071 2.104392 6 7 8 9 6 H 0.000000 7 H 3.933336 0.000000 8 O 2.104392 2.076916 0.000000 9 O 3.298165 2.076900 2.313245 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 1.151799 0.000011 0.002412 2 6 0 -0.987941 0.664227 0.000707 3 6 0 -0.987926 -0.664247 0.000906 4 1 0 1.774518 -0.000060 0.908205 5 1 0 -1.781702 1.394005 0.001826 6 1 0 -1.781671 -1.394041 0.002177 7 1 0 1.784992 0.000093 -0.895844 8 8 0 0.309280 -1.156619 -0.002609 9 8 0 0.309255 1.156626 -0.002455 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8932484 8.5742170 4.4927301 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 177.3430406802 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\ac4515\3rd year\Transition States\Ex 2\endo\B3-dioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 0.000091 0.000007 Ang= -0.01 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) = -267.110219521 A.U. after 8 cycles NFock= 8 Conv=0.39D-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 -0.000044298 -0.000058909 -0.000032127 2 6 0.000082010 -0.000046031 0.000048677 3 6 -0.000067302 0.000066898 -0.000000990 4 1 0.000007943 0.000002790 0.000037266 5 1 -0.000014273 0.000038277 -0.000001191 6 1 0.000040792 -0.000002760 -0.000009240 7 1 0.000012186 0.000023223 0.000019970 8 8 -0.000001737 -0.000016373 -0.000015531 9 8 -0.000015321 -0.000007114 -0.000046833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082010 RMS 0.000036336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046383 RMS 0.000020830 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 1 2 3 4 5 6 7 DE= -1.68D-07 DEPred=-1.29D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 7.80D-03 DXMaxT set to 5.30D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00024 0.01831 0.02403 0.03685 0.06826 Eigenvalues --- 0.09921 0.11470 0.12136 0.16000 0.17134 Eigenvalues --- 0.22511 0.24987 0.28625 0.29316 0.31525 Eigenvalues --- 0.31603 0.32006 0.34714 0.35168 0.42877 Eigenvalues --- 0.77970 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-5.12416658D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12787 -0.10370 0.14543 -0.16960 Iteration 1 RMS(Cart)= 0.00472608 RMS(Int)= 0.00001839 Iteration 2 RMS(Cart)= 0.00002056 RMS(Int)= 0.00000817 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07719 0.00003 0.00016 0.00002 0.00018 2.07736 R2 2.07681 -0.00003 0.00013 -0.00053 -0.00041 2.07640 R3 2.70413 0.00002 -0.00009 -0.00010 -0.00019 2.70394 R4 2.70413 0.00002 -0.00009 -0.00012 -0.00022 2.70392 R5 2.51045 0.00004 -0.00019 -0.00041 -0.00060 2.50985 R6 2.03761 -0.00001 -0.00002 0.00009 0.00007 2.03767 R7 2.62201 0.00003 0.00030 -0.00038 -0.00008 2.62193 R8 2.03761 -0.00001 -0.00002 0.00009 0.00007 2.03767 R9 2.62201 0.00003 0.00029 -0.00039 -0.00010 2.62192 A1 1.92530 0.00002 -0.00039 -0.00001 -0.00040 1.92490 A2 1.91388 0.00001 0.00014 -0.00010 0.00005 1.91393 A3 1.91391 -0.00001 0.00016 0.00002 0.00019 1.91409 A4 1.91391 -0.00001 0.00016 0.00002 0.00019 1.91410 A5 1.91388 0.00000 0.00015 -0.00008 0.00008 1.91396 A6 1.88246 -0.00001 -0.00022 0.00014 -0.00011 1.88235 A7 2.31423 -0.00004 0.00089 0.00038 0.00128 2.31551 A8 1.93357 -0.00001 -0.00011 0.00015 0.00003 1.93360 A9 2.03538 0.00005 -0.00079 -0.00052 -0.00131 2.03407 A10 2.31423 -0.00004 0.00089 0.00036 0.00126 2.31549 A11 1.93357 -0.00001 -0.00011 0.00015 0.00003 1.93360 A12 2.03538 0.00005 -0.00078 -0.00052 -0.00130 2.03408 A13 1.83757 0.00002 0.00022 -0.00028 -0.00009 1.83747 A14 1.83757 0.00002 0.00021 -0.00027 -0.00008 1.83749 D1 2.07505 -0.00002 -0.00055 -0.01207 -0.01262 2.06243 D2 -2.09162 0.00000 -0.00084 -0.01212 -0.01296 -2.10457 D3 -0.00829 -0.00001 -0.00069 -0.01212 -0.01281 -0.02110 D4 -2.07525 0.00002 0.00045 0.01123 0.01169 -2.06356 D5 2.09142 0.00000 0.00074 0.01127 0.01201 2.10343 D6 0.00807 0.00002 0.00059 0.01121 0.01179 0.01987 D7 0.00008 0.00000 0.00006 0.00040 0.00046 0.00054 D8 3.14037 0.00000 -0.00015 -0.00215 -0.00230 3.13808 D9 -3.14068 0.00001 0.00001 0.00091 0.00093 -3.13975 D10 -0.00038 0.00002 -0.00019 -0.00164 -0.00183 -0.00222 D11 -0.00485 -0.00002 -0.00025 -0.00608 -0.00633 -0.01118 D12 3.13743 -0.00001 -0.00029 -0.00566 -0.00595 3.13148 D13 0.00545 0.00000 0.00055 0.00862 0.00917 0.01462 D14 -3.13721 0.00000 0.00038 0.00652 0.00690 -3.13031 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.014353 0.001800 NO RMS Displacement 0.004726 0.001200 NO Predicted change in Energy=-4.885728D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.674866 0.965233 -0.002121 2 6 0 -2.861111 2.280181 0.000656 3 6 0 -3.924405 3.076050 0.001173 4 1 0 -5.045851 0.471069 0.907064 5 1 0 -1.800945 2.476970 0.006184 6 1 0 -4.034377 4.148704 0.006841 7 1 0 -5.056629 0.453786 -0.896551 8 8 0 -5.095860 2.332719 -0.012708 9 8 0 -3.244161 0.946686 -0.010736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.240269 0.000000 3 C 2.240258 1.328157 0.000000 4 H 1.099293 2.977843 2.977282 0.000000 5 H 3.247282 1.078290 2.206356 3.919776 0.000000 6 H 3.247275 2.206347 1.078291 3.918989 2.789787 7 H 1.098784 2.993493 2.994013 1.803730 3.937980 8 O 1.430862 2.235406 1.387459 2.077070 3.298126 9 O 1.430851 1.387467 2.235411 2.077174 2.103552 6 7 8 9 6 H 0.000000 7 H 3.938722 0.000000 8 O 2.103551 2.076802 0.000000 9 O 3.298130 2.076694 2.312980 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 1.151654 -0.000010 0.006036 2 6 0 -0.987916 0.664086 0.001448 3 6 0 -0.987917 -0.664071 0.002594 4 1 0 1.766576 -0.000464 0.917253 5 1 0 -1.780757 1.394912 0.004017 6 1 0 -1.780776 -1.394875 0.005995 7 1 0 1.792815 0.000410 -0.886286 8 8 0 0.309186 -1.156491 -0.006779 9 8 0 0.309216 1.156489 -0.005902 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8950971 8.5755189 4.4936430 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 177.3584683387 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\ac4515\3rd year\Transition States\Ex 2\endo\B3-dioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000020 0.000400 0.000010 Ang= -0.05 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) = -267.110220206 A.U. after 9 cycles NFock= 9 Conv=0.51D-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 -0.000094467 -0.000116314 -0.000076134 2 6 0.000521775 -0.000312268 0.000203737 3 6 -0.000438384 0.000419639 -0.000084614 4 1 0.000016683 -0.000020613 0.000139868 5 1 -0.000065404 0.000168104 0.000009905 6 1 0.000179355 -0.000015208 -0.000034451 7 1 0.000003929 0.000046574 0.000000772 8 8 -0.000058287 -0.000094730 0.000010311 9 8 -0.000065199 -0.000075185 -0.000169395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521775 RMS 0.000188041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000379799 RMS 0.000103389 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 1 2 3 4 5 6 7 8 DE= -6.85D-07 DEPred=-4.89D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 3.37D-02 DXMaxT set to 5.30D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- -2.43883 0.00003 0.01827 0.02405 0.04100 Eigenvalues --- 0.06825 0.09924 0.11470 0.12497 0.16000 Eigenvalues --- 0.22508 0.23952 0.26335 0.28635 0.29417 Eigenvalues --- 0.31417 0.31603 0.32837 0.34714 0.35452 Eigenvalues --- 0.43933 Eigenvalue 2 is 2.88D-05 Eigenvector: D2 D3 D1 D5 D6 1 0.38431 0.38020 0.37486 -0.35541 -0.34908 D4 D13 D14 D11 D12 1 -0.34627 -0.27301 -0.20543 0.18633 0.17622 Use linear search instead of GDIIS. RFO step: Lambda=-2.43883147D+00 EMin=-2.43883131D+00 I= 1 Eig= -2.44D+00 Dot1= -3.75D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.75D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 6.01D-05. Skip linear search -- no minimum in search direction. Maximum step size ( 0.530) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.09462488 RMS(Int)= 0.02562537 Iteration 2 RMS(Cart)= 0.02384413 RMS(Int)= 0.00297788 Iteration 3 RMS(Cart)= 0.00014066 RMS(Int)= 0.00297554 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00297554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07736 0.00012 0.00000 0.10428 0.10428 2.18164 R2 2.07640 -0.00002 0.00000 0.00681 0.00681 2.08321 R3 2.70394 0.00008 0.00000 0.08211 0.08142 2.78536 R4 2.70392 0.00009 0.00000 0.09196 0.09096 2.79488 R5 2.50985 0.00038 0.00000 0.35548 0.35627 2.86612 R6 2.03767 -0.00003 0.00000 -0.02419 -0.02419 2.01348 R7 2.62193 0.00012 0.00000 0.10365 0.10404 2.72598 R8 2.03767 -0.00003 0.00000 -0.02444 -0.02444 2.01323 R9 2.62192 0.00013 0.00000 0.11208 0.11257 2.73449 A1 1.92490 0.00005 0.00000 0.03944 0.03973 1.96463 A2 1.91393 0.00002 0.00000 0.01922 0.02182 1.93576 A3 1.91409 -0.00005 0.00000 -0.04779 -0.04805 1.86605 A4 1.91410 -0.00005 0.00000 -0.05375 -0.05456 1.85954 A5 1.91396 0.00001 0.00000 0.01243 0.01436 1.92832 A6 1.88235 0.00002 0.00000 0.02997 0.02753 1.90987 A7 2.31551 -0.00015 0.00000 -0.15946 -0.15997 2.15554 A8 1.93360 -0.00006 0.00000 -0.04969 -0.04981 1.88379 A9 2.03407 0.00021 0.00000 0.20907 0.20735 2.24142 A10 2.31549 -0.00015 0.00000 -0.15860 -0.15896 2.15653 A11 1.93360 -0.00006 0.00000 -0.04959 -0.04922 1.88438 A12 2.03408 0.00021 0.00000 0.20832 0.20755 2.24164 A13 1.83747 0.00005 0.00000 0.03426 0.03315 1.87063 A14 1.83749 0.00005 0.00000 0.03463 0.03313 1.87062 D1 2.06243 -0.00004 0.00000 -0.02784 -0.02604 2.03639 D2 -2.10457 0.00000 0.00000 -0.00095 0.00142 -2.10315 D3 -0.02110 -0.00001 0.00000 0.00109 0.00299 -0.01811 D4 -2.06356 0.00005 0.00000 0.03764 0.04047 -2.02309 D5 2.10343 0.00001 0.00000 0.01129 0.01331 2.11674 D6 0.01987 0.00006 0.00000 0.05127 0.05473 0.07460 D7 0.00054 -0.00002 0.00000 -0.02237 -0.01502 -0.01448 D8 3.13808 0.00001 0.00000 0.01970 0.02443 -3.12068 D9 -3.13975 0.00006 0.00000 0.05223 0.05285 -3.08690 D10 -0.00222 0.00009 0.00000 0.09430 0.09230 0.09008 D11 -0.01118 -0.00009 0.00000 -0.08833 -0.08803 -0.09922 D12 3.13148 -0.00003 0.00000 -0.02675 -0.01547 3.11600 D13 0.01462 -0.00005 0.00000 -0.05775 -0.05752 -0.04291 D14 -3.13031 -0.00002 0.00000 -0.02400 -0.01654 3.13634 Item Value Threshold Converged? Maximum Force 0.000380 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.233589 0.001800 NO RMS Displacement 0.093191 0.001200 NO Predicted change in Energy=-4.375862D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.713345 0.916576 -0.010441 2 6 0 -2.771899 2.242308 0.031259 3 6 0 -3.984581 3.151535 -0.023953 4 1 0 -5.039075 0.378610 0.957704 5 1 0 -1.768682 2.600580 0.052752 6 1 0 -3.923351 4.215097 -0.032465 7 1 0 -5.134109 0.449476 -0.915997 8 8 0 -5.167849 2.318697 -0.011566 9 8 0 -3.235315 0.878519 -0.047491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.351280 0.000000 3 C 2.350813 1.516687 0.000000 4 H 1.154474 3.077622 3.124855 0.000000 5 H 3.392773 1.065488 2.284654 4.056052 0.000000 6 H 3.391875 2.285126 1.065357 4.116297 2.693794 7 H 1.102387 3.113130 3.068922 1.877447 4.109967 8 O 1.473947 2.397550 1.447030 2.172557 3.411441 9 O 1.478984 1.442524 2.393440 2.124588 2.264190 6 7 8 9 6 H 0.000000 7 H 4.052958 0.000000 8 O 2.268379 2.076806 0.000000 9 O 3.406812 2.131619 2.410413 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 1.192477 0.020136 0.009039 2 6 0 -1.045755 0.740060 0.032384 3 6 0 -1.019413 -0.775605 -0.016654 4 1 0 1.810418 0.096792 0.981193 5 1 0 -1.944278 1.312556 0.045388 6 1 0 -1.896790 -1.379795 -0.028857 7 1 0 1.825742 -0.029139 -0.891963 8 8 0 0.364088 -1.198997 0.006994 9 8 0 0.316043 1.210502 -0.038792 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1147131 7.6899546 4.0635943 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 169.1186600142 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= 3.81D-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\ac4515\3rd year\Transition States\Ex 2\endo\B3-dioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.003552 -0.000153 -0.009125 Ang= 1.12 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) = -267.063115655 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0119 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 0.014752519 0.016459636 0.020145624 2 6 -0.151117871 0.051978920 -0.011211629 3 6 0.091169423 -0.130344679 0.009554808 4 1 0.005110131 0.017029834 -0.026709354 5 1 0.014977366 -0.013587141 -0.001052480 6 1 -0.017446126 0.010622563 0.001125639 7 1 0.005393134 -0.001763535 0.005601626 8 8 0.036145380 0.013632994 -0.000356679 9 8 0.001016045 0.035971408 0.002902444 ------------------------------------------------------------------- Cartesian Forces: Max 0.151117871 RMS 0.045813185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.126176270 RMS 0.026801676 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 8 ITU= 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99687. Iteration 1 RMS(Cart)= 0.09060824 RMS(Int)= 0.02616064 Iteration 2 RMS(Cart)= 0.02884471 RMS(Int)= 0.00015267 Iteration 3 RMS(Cart)= 0.00015525 RMS(Int)= 0.00000917 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.18164 -0.03178 -0.10395 0.00000 -0.10395 2.07769 R2 2.08321 -0.00591 -0.00679 0.00000 -0.00679 2.07642 R3 2.78536 -0.03208 -0.08116 0.00000 -0.08116 2.70420 R4 2.79488 -0.03397 -0.09067 0.00000 -0.09067 2.70420 R5 2.86612 -0.12618 -0.35515 0.00000 -0.35516 2.51097 R6 2.01348 0.00951 0.02412 0.00000 0.02412 2.03760 R7 2.72598 -0.04634 -0.10372 0.00000 -0.10372 2.62226 R8 2.01323 0.00959 0.02436 0.00000 0.02436 2.03760 R9 2.73449 -0.04800 -0.11222 0.00000 -0.11222 2.62227 A1 1.96463 -0.00135 -0.03961 0.00000 -0.03961 1.92503 A2 1.93576 -0.00345 -0.02176 0.00000 -0.02177 1.91399 A3 1.86605 0.00658 0.04790 0.00000 0.04790 1.91394 A4 1.85954 0.00781 0.05439 0.00000 0.05440 1.91393 A5 1.92832 -0.00293 -0.01431 0.00000 -0.01432 1.91400 A6 1.90987 -0.00719 -0.02744 0.00000 -0.02743 1.88244 A7 2.15554 0.00909 0.15947 0.00000 0.15947 2.31501 A8 1.88379 0.01784 0.04965 0.00000 0.04965 1.93345 A9 2.24142 -0.02676 -0.20670 0.00000 -0.20670 2.03473 A10 2.15653 0.00968 0.15846 0.00000 0.15846 2.31499 A11 1.88438 0.01693 0.04907 0.00000 0.04906 1.93345 A12 2.24164 -0.02654 -0.20690 0.00000 -0.20690 2.03474 A13 1.87063 -0.01324 -0.03305 0.00000 -0.03304 1.83758 A14 1.87062 -0.01396 -0.03303 0.00000 -0.03302 1.83760 D1 2.03639 -0.00006 0.02596 0.00000 0.02595 2.06234 D2 -2.10315 0.00126 -0.00142 0.00000 -0.00142 -2.10458 D3 -0.01811 -0.00164 -0.00298 0.00000 -0.00299 -0.02110 D4 -2.02309 0.00187 -0.04035 0.00000 -0.04036 -2.06345 D5 2.11674 0.00107 -0.01327 0.00000 -0.01327 2.10346 D6 0.07460 -0.00242 -0.05456 0.00000 -0.05457 0.02003 D7 -0.01448 -0.00019 0.01497 0.00000 0.01496 0.00048 D8 -3.12068 -0.00155 -0.02435 0.00000 -0.02437 3.13814 D9 -3.08690 -0.00151 -0.05268 0.00000 -0.05268 -3.13958 D10 0.09008 -0.00287 -0.09201 0.00000 -0.09201 -0.00192 D11 -0.09922 0.00283 0.08776 0.00000 0.08776 -0.01146 D12 3.11600 -0.00058 0.01543 0.00000 0.01539 3.13139 D13 -0.04291 0.00298 0.05734 0.00000 0.05735 0.01444 D14 3.13634 0.00050 0.01648 0.00000 0.01646 -3.13039 Item Value Threshold Converged? Maximum Force 0.126176 0.000450 NO RMS Force 0.026802 0.000300 NO Maximum Displacement 0.232842 0.001800 NO RMS Displacement 0.092893 0.001200 NO Predicted change in Energy=-5.627852D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.674992 0.965073 -0.002183 2 6 0 -2.860832 2.280057 0.001481 3 6 0 -3.924593 3.076283 0.000426 4 1 0 -5.046648 0.471341 0.907172 5 1 0 -1.800807 2.477366 0.007872 6 1 0 -4.034030 4.148954 0.005277 7 1 0 -5.056093 0.453210 -0.896671 8 8 0 -5.096080 2.332663 -0.013952 9 8 0 -3.244130 0.946452 -0.009619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.240619 0.000000 3 C 2.240605 1.328746 0.000000 4 H 1.099466 2.978174 2.977737 0.000000 5 H 3.247779 1.078250 2.206631 3.920250 0.000000 6 H 3.247766 2.206623 1.078250 3.919649 2.789533 7 H 1.098795 2.993863 2.994259 1.803959 3.938564 8 O 1.430998 2.235920 1.387645 2.077363 3.298520 9 O 1.431003 1.387639 2.235914 2.077332 2.104087 6 7 8 9 6 H 0.000000 7 H 3.939118 0.000000 8 O 2.104099 2.076809 0.000000 9 O 3.298512 2.076863 2.313292 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 1.151786 0.000056 0.006044 2 6 0 -0.988099 0.664322 0.001537 3 6 0 -0.988020 -0.664423 0.002543 4 1 0 1.766726 -0.000173 0.917457 5 1 0 -1.781318 1.394678 0.004149 6 1 0 -1.781167 -1.394855 0.005882 7 1 0 1.792919 0.000333 -0.886312 8 8 0 0.309364 -1.156628 -0.006742 9 8 0 0.309240 1.156664 -0.005998 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8924097 8.5725173 4.4921676 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 177.3305602573 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 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\endo\B3-dioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 -0.000001 -0.000031 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.003541 0.000153 0.009094 Ang= -1.12 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110220782 A.U. after 7 cycles NFock= 7 Conv=0.40D-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 -0.000043745 -0.000054839 -0.000002207 2 6 -0.000181952 -0.000000783 0.000180856 3 6 0.000053090 -0.000167517 -0.000066104 4 1 0.000043078 0.000039281 0.000042661 5 1 -0.000029466 0.000110572 0.000007390 6 1 0.000113471 0.000003029 -0.000030267 7 1 0.000020977 0.000042358 0.000020703 8 8 0.000090708 -0.000043734 0.000009787 9 8 -0.000066160 0.000071632 -0.000162819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181952 RMS 0.000083240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273342 RMS 0.000068834 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 Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 8 10 ITU= 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00285 0.00045 0.01810 0.02404 0.03985 Eigenvalues --- 0.06823 0.10453 0.11471 0.12328 0.16000 Eigenvalues --- 0.21924 0.22518 0.28507 0.28651 0.31158 Eigenvalues --- 0.31598 0.31630 0.34714 0.35204 0.37956 Eigenvalues --- 0.53875 RFO step: Lambda=-2.85489600D-03 EMin=-2.84663182D-03 I= 1 Eig= -2.85D-03 Dot1= -9.21D-05 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 9.21D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -4.50D-05. Quartic linear search produced a step of -0.01860. Iteration 1 RMS(Cart)= 0.09377433 RMS(Int)= 0.00959332 Iteration 2 RMS(Cart)= 0.00951923 RMS(Int)= 0.00305246 Iteration 3 RMS(Cart)= 0.00007008 RMS(Int)= 0.00305152 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00305152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07769 0.00000 -0.00001 -0.01374 -0.01375 2.06394 R2 2.07642 -0.00004 0.00000 -0.01628 -0.01628 2.06014 R3 2.70420 -0.00006 0.00000 0.00784 0.00658 2.71077 R4 2.70420 -0.00006 -0.00001 0.00633 0.00692 2.71112 R5 2.51097 -0.00027 -0.00002 -0.03721 -0.03699 2.47397 R6 2.03760 -0.00001 0.00000 -0.00639 -0.00638 2.03121 R7 2.62226 -0.00005 -0.00001 -0.01423 -0.01305 2.60921 R8 2.03760 -0.00001 0.00000 -0.00625 -0.00624 2.03135 R9 2.62227 -0.00005 -0.00001 -0.01597 -0.01670 2.60557 A1 1.92503 0.00005 0.00000 0.08471 0.08452 2.00955 A2 1.91399 0.00002 0.00000 -0.01981 -0.02003 1.89397 A3 1.91394 -0.00002 0.00000 -0.00572 -0.00601 1.90794 A4 1.91393 -0.00002 0.00000 0.00222 0.00291 1.91684 A5 1.91400 0.00001 0.00000 -0.01824 -0.01734 1.89666 A6 1.88244 -0.00005 0.00000 -0.04627 -0.05200 1.83044 A7 2.31501 -0.00013 0.00001 -0.13159 -0.13031 2.18470 A8 1.93345 0.00003 0.00000 -0.00125 -0.00410 1.92935 A9 2.03473 0.00010 -0.00001 0.13289 0.13383 2.16856 A10 2.31499 -0.00013 0.00001 -0.12919 -0.12786 2.18714 A11 1.93345 0.00003 0.00000 -0.00471 -0.01070 1.92275 A12 2.03474 0.00010 -0.00001 0.13358 0.13357 2.16831 A13 1.83758 -0.00001 0.00000 0.02453 0.01702 1.85460 A14 1.83760 -0.00001 0.00000 0.02315 0.01966 1.85726 D1 2.06234 -0.00005 0.00000 -0.25155 -0.25144 1.81091 D2 -2.10458 0.00001 0.00000 -0.15791 -0.15717 -2.26174 D3 -0.02110 -0.00001 0.00000 -0.20599 -0.20546 -0.22656 D4 -2.06345 0.00006 0.00000 0.19420 0.19420 -1.86924 D5 2.10346 0.00001 0.00000 0.10460 0.10416 2.20762 D6 0.02003 0.00005 0.00000 0.13969 0.13857 0.15860 D7 0.00048 -0.00002 0.00000 0.02345 0.01818 0.01866 D8 3.13814 0.00001 0.00000 -0.08055 -0.08160 3.05654 D9 -3.13958 0.00005 0.00000 -0.01502 -0.01886 3.12474 D10 -0.00192 0.00007 -0.00001 -0.11902 -0.11864 -0.12057 D11 -0.01146 -0.00008 0.00001 -0.01696 -0.01841 -0.02987 D12 3.13139 -0.00002 0.00000 -0.04836 -0.05478 3.07661 D13 0.01444 -0.00004 0.00000 0.20150 0.20518 0.21963 D14 -3.13039 -0.00002 0.00000 0.11535 0.10606 -3.02433 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.248267 0.001800 NO RMS Displacement 0.095988 0.001200 NO Predicted change in Energy=-5.927798D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.700920 0.932276 -0.019430 2 6 0 -2.883261 2.266526 -0.013205 3 6 0 -3.932939 3.047388 0.035324 4 1 0 -5.022676 0.571074 0.959798 5 1 0 -1.861833 2.599140 0.024241 6 1 0 -3.906958 4.119929 0.102333 7 1 0 -5.078951 0.364275 -0.869701 8 8 0 -5.083330 2.309100 -0.145329 9 8 0 -3.267336 0.941690 -0.074229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.254805 0.000000 3 C 2.250887 1.309169 0.000000 4 H 1.092191 2.897997 2.859075 0.000000 5 H 3.292531 1.074872 2.119086 3.870303 0.000000 6 H 3.287299 2.120473 1.074946 3.817649 2.549791 7 H 1.090179 3.028729 3.054752 1.842009 4.017910 8 O 1.434480 2.204444 1.378806 2.060514 3.238969 9 O 1.434663 1.380735 2.211107 2.070697 2.175379 6 7 8 9 6 H 0.000000 7 H 4.052574 0.000000 8 O 2.173543 2.075350 0.000000 9 O 3.246767 2.061100 2.274357 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 1.174530 -0.009983 0.058958 2 6 0 -0.977428 0.659506 -0.011791 3 6 0 -0.983972 -0.648174 0.050293 4 1 0 1.624154 -0.043932 1.053728 5 1 0 -1.852344 1.283899 -0.009321 6 1 0 -1.864081 -1.263722 0.095202 7 1 0 1.883285 0.014442 -0.769028 8 8 0 0.298370 -1.136809 -0.083652 9 8 0 0.317906 1.136960 -0.035766 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8965591 8.7432486 4.5631195 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 178.2719670551 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= 2.27D-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\ac4515\3rd year\Transition States\Ex 2\endo\B3-dioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.001621 0.005923 0.003519 Ang= -0.81 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) = -267.103619374 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0084 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 0.018457429 0.025832602 -0.002327546 2 6 0.007007117 -0.003803348 0.008619722 3 6 -0.002914213 0.006554288 -0.006642904 4 1 -0.003320925 -0.007364430 0.001844823 5 1 0.007697392 -0.012927079 0.000800292 6 1 -0.014014313 0.003706137 -0.001665791 7 1 -0.005050937 -0.003121515 0.001762561 8 8 -0.021159960 0.004836530 0.002938330 9 8 0.013298409 -0.013713185 -0.005329487 ------------------------------------------------------------------- Cartesian Forces: Max 0.025832602 RMS 0.009938467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030098314 RMS 0.008577451 Search for a local minimum. Step number 11 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 8 11 10 ITU= 0 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99294. Iteration 1 RMS(Cart)= 0.09307561 RMS(Int)= 0.00958183 Iteration 2 RMS(Cart)= 0.00946448 RMS(Int)= 0.00009272 Iteration 3 RMS(Cart)= 0.00008949 RMS(Int)= 0.00002126 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06394 0.00507 0.01365 0.00000 0.01365 2.07759 R2 2.06014 0.00200 0.01617 0.00000 0.01617 2.07631 R3 2.71077 0.00104 -0.00653 0.00000 -0.00653 2.70425 R4 2.71112 0.00347 -0.00687 0.00000 -0.00687 2.70425 R5 2.47397 0.03010 0.03673 0.00000 0.03673 2.51070 R6 2.03121 0.00334 0.00634 0.00000 0.00634 2.03755 R7 2.60921 -0.00142 0.01296 0.00000 0.01295 2.62216 R8 2.03135 0.00326 0.00620 0.00000 0.00620 2.03755 R9 2.60557 0.00173 0.01658 0.00000 0.01659 2.62216 A1 2.00955 -0.00555 -0.08392 0.00000 -0.08392 1.92562 A2 1.89397 0.00014 0.01989 0.00000 0.01989 1.91385 A3 1.90794 -0.00426 0.00596 0.00000 0.00596 1.91390 A4 1.91684 -0.00595 -0.00289 0.00000 -0.00289 1.91395 A5 1.89666 -0.00116 0.01722 0.00000 0.01722 1.91388 A6 1.83044 0.01918 0.05164 0.00000 0.05168 1.88211 A7 2.18470 0.01459 0.12939 0.00000 0.12938 2.31408 A8 1.92935 0.00061 0.00407 0.00000 0.00409 1.93344 A9 2.16856 -0.01509 -0.13289 0.00000 -0.13289 2.03566 A10 2.18714 0.01368 0.12695 0.00000 0.12695 2.31409 A11 1.92275 0.00186 0.01062 0.00000 0.01067 1.93341 A12 2.16831 -0.01513 -0.13263 0.00000 -0.13263 2.03568 A13 1.85460 -0.01103 -0.01690 0.00000 -0.01685 1.83776 A14 1.85726 -0.01000 -0.01953 0.00000 -0.01950 1.83776 D1 1.81091 0.00537 0.24966 0.00000 0.24966 2.06057 D2 -2.26174 -0.00564 0.15606 0.00000 0.15605 -2.10569 D3 -0.22656 0.00046 0.20401 0.00000 0.20401 -0.02255 D4 -1.86924 -0.00555 -0.19283 0.00000 -0.19283 -2.06207 D5 2.20762 0.00512 -0.10342 0.00000 -0.10342 2.10420 D6 0.15860 0.00261 -0.13760 0.00000 -0.13759 0.02101 D7 0.01866 -0.00075 -0.01805 0.00000 -0.01802 0.00064 D8 3.05654 0.00243 0.08103 0.00000 0.08104 3.13757 D9 3.12474 0.00196 0.01873 0.00000 0.01875 -3.13969 D10 -0.12057 0.00513 0.11780 0.00000 0.11781 -0.00276 D11 -0.02987 -0.00406 0.01828 0.00000 0.01829 -0.01158 D12 3.07661 -0.00067 0.05439 0.00000 0.05444 3.13105 D13 0.21963 -0.00566 -0.20374 0.00000 -0.20377 0.01586 D14 -3.02433 -0.00048 -0.10531 0.00000 -0.10524 -3.12957 Item Value Threshold Converged? Maximum Force 0.030098 0.000450 NO RMS Force 0.008577 0.000300 NO Maximum Displacement 0.245904 0.001800 NO RMS Displacement 0.095311 0.001200 NO Predicted change in Energy=-9.055832D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.675091 0.964743 -0.002247 2 6 0 -2.861035 2.280072 0.001525 3 6 0 -3.924763 3.076111 0.000428 4 1 0 -5.046523 0.472076 0.907714 5 1 0 -1.801239 2.478463 0.008250 6 1 0 -4.033330 4.148846 0.005443 7 1 0 -5.055933 0.452224 -0.896395 8 8 0 -5.096091 2.332378 -0.015202 9 8 0 -3.244199 0.946485 -0.009714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.240737 0.000000 3 C 2.240730 1.328606 0.000000 4 H 1.099415 2.977648 2.976997 0.000000 5 H 3.248151 1.078226 2.206037 3.920012 0.000000 6 H 3.248142 2.206039 1.078227 3.919094 2.787906 7 H 1.098734 2.994139 2.994765 1.804243 3.939170 8 O 1.431026 2.235731 1.387585 2.077247 3.298173 9 O 1.431027 1.387587 2.235750 2.077284 2.104618 6 7 8 9 6 H 0.000000 7 H 3.940056 0.000000 8 O 2.104624 2.076798 0.000000 9 O 3.298193 2.076747 2.313057 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 1.151973 -0.000041 0.006401 2 6 0 -0.988001 0.664330 0.001451 3 6 0 -0.988040 -0.664275 0.002884 4 1 0 1.765789 -0.000522 0.918509 5 1 0 -1.781815 1.394005 0.004020 6 1 0 -1.781896 -1.393900 0.006522 7 1 0 1.793608 0.000402 -0.885518 8 8 0 0.309254 -1.156533 -0.007289 9 8 0 0.309336 1.156524 -0.006204 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8912310 8.5746569 4.4925156 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 177.3359704800 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 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\endo\B3-dioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 0.000041 0.000042 Ang= -0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.001609 -0.005882 -0.003477 Ang= 0.80 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110221105 A.U. after 7 cycles NFock= 7 Conv=0.42D-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 0.000090878 0.000124360 -0.000009814 2 6 -0.000134882 -0.000008886 0.000236707 3 6 0.000035968 -0.000131365 -0.000118894 4 1 0.000017577 -0.000014408 0.000045617 5 1 0.000009281 0.000012186 0.000017014 6 1 0.000009622 0.000011994 -0.000039144 7 1 -0.000018024 0.000016638 0.000035312 8 8 -0.000035025 0.000008936 0.000034076 9 8 0.000024605 -0.000019456 -0.000200874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236707 RMS 0.000081955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109888 RMS 0.000049555 Search for a local minimum. Step number 12 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 8 11 10 12 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02616 0.00008 0.01825 0.02403 0.06821 Eigenvalues --- 0.08662 0.09744 0.11467 0.12013 0.16000 Eigenvalues --- 0.22511 0.24370 0.28382 0.28613 0.31093 Eigenvalues --- 0.31497 0.31601 0.34714 0.35133 0.41160 Eigenvalues --- 0.53105 RFO step: Lambda=-2.61630786D-02 EMin=-2.61614246D-02 I= 1 Eig= -2.62D-02 Dot1= -1.25D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.25D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 3.39D-06. Quartic linear search produced a step of -0.00591. Iteration 1 RMS(Cart)= 0.08104582 RMS(Int)= 0.01925446 Iteration 2 RMS(Cart)= 0.01565666 RMS(Int)= 0.00606720 Iteration 3 RMS(Cart)= 0.00030930 RMS(Int)= 0.00605921 Iteration 4 RMS(Cart)= 0.00000253 RMS(Int)= 0.00605921 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00605921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07759 0.00004 0.00000 0.02360 0.02360 2.10120 R2 2.07631 -0.00003 0.00000 -0.00486 -0.00486 2.07145 R3 2.70425 -0.00004 0.00000 0.03153 0.03309 2.73734 R4 2.70425 -0.00004 0.00000 0.03593 0.03574 2.73999 R5 2.51070 -0.00008 0.00000 -0.01185 -0.01366 2.49704 R6 2.03755 0.00001 0.00000 0.00996 0.00996 2.04751 R7 2.62216 -0.00006 0.00000 -0.00385 -0.00457 2.61759 R8 2.03755 0.00001 0.00000 0.00967 0.00967 2.04723 R9 2.62216 -0.00005 0.00000 -0.00213 -0.00113 2.62103 A1 1.92562 0.00000 0.00000 -0.01748 -0.01738 1.90824 A2 1.91385 0.00002 0.00000 0.03490 0.03600 1.94986 A3 1.91390 -0.00005 0.00000 -0.01738 -0.01528 1.89863 A4 1.91395 -0.00006 0.00000 -0.02466 -0.02273 1.89122 A5 1.91388 0.00001 0.00000 0.02982 0.03064 1.94451 A6 1.88211 0.00008 0.00000 -0.00483 -0.01042 1.87169 A7 2.31408 -0.00003 0.00001 -0.08825 -0.08790 2.22619 A8 1.93344 0.00004 0.00000 0.01204 -0.00558 1.92785 A9 2.03566 -0.00001 -0.00001 0.07598 0.07099 2.10665 A10 2.31409 -0.00003 0.00001 -0.08695 -0.08425 2.22983 A11 1.93341 0.00004 0.00000 0.01324 0.00133 1.93475 A12 2.03568 -0.00001 -0.00001 0.07424 0.07438 2.11006 A13 1.83776 -0.00008 0.00000 -0.00976 -0.01568 1.82208 A14 1.83776 -0.00008 0.00000 -0.01173 -0.02071 1.81706 D1 2.06057 -0.00001 0.00001 0.01101 0.00941 2.06998 D2 -2.10569 -0.00003 0.00001 -0.00411 -0.00424 -2.10993 D3 -0.02255 0.00000 0.00001 0.01492 0.01365 -0.00890 D4 -2.06207 0.00003 -0.00001 0.12765 0.12771 -1.93436 D5 2.10420 0.00005 0.00000 0.14138 0.13980 2.24401 D6 0.02101 0.00007 -0.00001 0.15695 0.15618 0.17719 D7 0.00064 -0.00002 0.00000 -0.06979 -0.06069 -0.06005 D8 3.13757 0.00002 0.00000 0.07677 0.08480 -3.06082 D9 -3.13969 0.00006 0.00000 0.16208 0.16596 -2.97374 D10 -0.00276 0.00011 0.00000 0.30864 0.31144 0.30868 D11 -0.01158 -0.00011 0.00000 -0.28411 -0.28374 -0.29532 D12 3.13105 -0.00003 0.00000 -0.09301 -0.07492 3.05613 D13 0.01586 -0.00006 -0.00001 -0.19444 -0.19341 -0.17756 D14 -3.12957 -0.00003 0.00000 -0.07417 -0.05990 3.09372 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.233310 0.001800 NO RMS Displacement 0.092560 0.001200 NO Predicted change in Energy=-4.757165D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.683753 0.952705 -0.009762 2 6 0 -2.878556 2.269323 0.079815 3 6 0 -3.927707 3.061659 -0.052556 4 1 0 -4.965275 0.407554 0.917541 5 1 0 -1.835055 2.557398 0.125464 6 1 0 -3.941071 4.144334 -0.088291 7 1 0 -5.160309 0.472211 -0.872079 8 8 0 -5.107400 2.337252 0.032846 9 8 0 -3.239078 0.948962 -0.133176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.236123 0.000000 3 C 2.240787 1.321376 0.000000 4 H 1.111906 2.919309 3.010300 0.000000 5 H 3.272370 1.083496 2.159898 3.879109 0.000000 6 H 3.277840 2.161680 1.083347 4.003025 2.645630 7 H 1.096162 3.056487 2.982644 1.801377 4.049742 8 O 1.448538 2.230374 1.386988 2.127586 3.281049 9 O 1.449943 1.385170 2.223555 2.092101 2.150637 6 7 8 9 6 H 0.000000 7 H 3.947828 0.000000 8 O 2.154191 2.073660 0.000000 9 O 3.271882 2.112913 2.333569 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 1.160679 0.013417 0.024639 2 6 0 -0.982725 0.646890 0.093750 3 6 0 -0.973099 -0.664916 -0.064701 4 1 0 1.750357 0.102076 0.963124 5 1 0 -1.845873 1.300252 0.139112 6 1 0 -1.824524 -1.331881 -0.126926 7 1 0 1.845073 -0.056412 -0.828767 8 8 0 0.317346 -1.164300 0.030710 9 8 0 0.288383 1.166002 -0.089293 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8160466 8.5315522 4.4868968 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 176.8073824753 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= 2.53D-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\ac4515\3rd year\Transition States\Ex 2\endo\B3-dioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.003954 0.001464 -0.005249 Ang= 0.77 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) = -267.102130636 A.U. after 12 cycles NFock= 12 Conv=0.72D-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 0.004988140 0.003021712 0.004259112 2 6 0.010823784 0.004152585 -0.020643527 3 6 -0.002636600 0.009582606 0.019770874 4 1 -0.000440423 0.009057892 -0.004040603 5 1 -0.000460308 -0.008603049 -0.002621022 6 1 -0.008707610 -0.002829451 0.003620287 7 1 0.005246766 -0.001624895 -0.001840505 8 8 0.000502025 -0.005718941 -0.011162533 9 8 -0.009315775 -0.007038459 0.012657916 ------------------------------------------------------------------- Cartesian Forces: Max 0.020643527 RMS 0.008314711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014529765 RMS 0.006222385 Search for a local minimum. Step number 13 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 3 4 5 6 7 9 8 11 10 13 12 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99219. Iteration 1 RMS(Cart)= 0.07801325 RMS(Int)= 0.01781654 Iteration 2 RMS(Cart)= 0.01682625 RMS(Int)= 0.00025470 Iteration 3 RMS(Cart)= 0.00025661 RMS(Int)= 0.00004622 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10120 -0.00770 -0.02342 0.00000 -0.02342 2.07778 R2 2.07145 -0.00012 0.00482 0.00000 0.00482 2.07627 R3 2.73734 -0.00623 -0.03283 0.00000 -0.03285 2.70449 R4 2.73999 -0.00927 -0.03547 0.00000 -0.03547 2.70452 R5 2.49704 0.01161 0.01356 0.00000 0.01357 2.51061 R6 2.04751 -0.00284 -0.00988 0.00000 -0.00988 2.03763 R7 2.61759 0.00141 0.00453 0.00000 0.00454 2.62213 R8 2.04723 -0.00284 -0.00960 0.00000 -0.00960 2.03763 R9 2.62103 -0.00215 0.00112 0.00000 0.00112 2.62215 A1 1.90824 0.00288 0.01725 0.00000 0.01724 1.92549 A2 1.94986 -0.00893 -0.03572 0.00000 -0.03573 1.91413 A3 1.89863 0.00334 0.01516 0.00000 0.01515 1.91377 A4 1.89122 0.00421 0.02255 0.00000 0.02254 1.91376 A5 1.94451 -0.00799 -0.03040 0.00000 -0.03040 1.91411 A6 1.87169 0.00623 0.01034 0.00000 0.01038 1.88207 A7 2.22619 0.00975 0.08721 0.00000 0.08723 2.31342 A8 1.92785 -0.00087 0.00554 0.00000 0.00567 1.93352 A9 2.10665 -0.00684 -0.07044 0.00000 -0.07041 2.03624 A10 2.22983 0.01039 0.08359 0.00000 0.08359 2.31342 A11 1.93475 -0.00227 -0.00132 0.00000 -0.00124 1.93351 A12 2.11006 -0.00709 -0.07380 0.00000 -0.07381 2.03625 A13 1.82208 0.00107 0.01555 0.00000 0.01561 1.83769 A14 1.81706 0.00011 0.02054 0.00000 0.02063 1.83768 D1 2.06998 -0.00028 -0.00933 0.00000 -0.00932 2.06065 D2 -2.10993 0.00053 0.00421 0.00000 0.00421 -2.10572 D3 -0.00890 -0.00312 -0.01354 0.00000 -0.01353 -0.02244 D4 -1.93436 0.00132 -0.12671 0.00000 -0.12672 -2.06108 D5 2.24401 0.00056 -0.13871 0.00000 -0.13870 2.10530 D6 0.17719 -0.00386 -0.15496 0.00000 -0.15496 0.02223 D7 -0.06005 0.00219 0.06021 0.00000 0.06015 0.00011 D8 -3.06082 -0.00552 -0.08414 0.00000 -0.08420 3.13817 D9 -2.97374 -0.00682 -0.16466 0.00000 -0.16470 -3.13843 D10 0.30868 -0.01453 -0.30901 0.00000 -0.30905 -0.00036 D11 -0.29532 0.01144 0.28153 0.00000 0.28154 -0.01379 D12 3.05613 0.00071 0.07433 0.00000 0.07419 3.13033 D13 -0.17756 0.01049 0.19190 0.00000 0.19191 0.01435 D14 3.09372 0.00179 0.05943 0.00000 0.05932 -3.13015 Item Value Threshold Converged? Maximum Force 0.014530 0.000450 NO RMS Force 0.006222 0.000300 NO Maximum Displacement 0.232701 0.001800 NO RMS Displacement 0.091835 0.001200 NO Predicted change in Energy=-1.602844D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.675109 0.964580 -0.002295 2 6 0 -2.861140 2.280088 0.002488 3 6 0 -3.924877 3.076027 -0.000349 4 1 0 -5.046215 0.471789 0.907850 5 1 0 -1.801455 2.479266 0.009931 6 1 0 -4.032808 4.148870 0.003895 7 1 0 -5.056308 0.452005 -0.896234 8 8 0 -5.096219 2.332314 -0.015449 9 8 0 -3.244073 0.946459 -0.010036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.240773 0.000000 3 C 2.240772 1.328557 0.000000 4 H 1.099512 2.977277 2.977294 0.000000 5 H 3.248432 1.078268 2.205709 3.919782 0.000000 6 H 3.248429 2.205710 1.078267 3.919828 2.786854 7 H 1.098714 2.994720 2.994702 1.804220 3.940177 8 O 1.431155 2.235761 1.387580 2.077627 3.298138 9 O 1.431171 1.387574 2.235766 2.077388 2.105005 6 7 8 9 6 H 0.000000 7 H 3.940127 0.000000 8 O 2.105016 2.076761 0.000000 9 O 3.298141 2.077023 2.313238 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 1.152057 0.000021 0.006542 2 6 0 -0.987999 0.664255 0.002155 3 6 0 -0.987971 -0.664302 0.002364 4 1 0 1.765695 0.000219 0.918888 5 1 0 -1.782367 1.393386 0.005087 6 1 0 -1.782305 -1.393468 0.005442 7 1 0 1.794030 -0.000146 -0.885110 8 8 0 0.309306 -1.156609 -0.006971 9 8 0 0.309247 1.156629 -0.006863 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8904569 8.5742182 4.4922018 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 177.3299612136 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 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\endo\B3-dioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000036 0.000013 -0.000027 Ang= 0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.003917 -0.001451 0.005222 Ang= -0.77 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110221584 A.U. after 7 cycles NFock= 7 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 0.000126774 0.000163389 0.000029410 2 6 -0.000095796 0.000011733 0.000071609 3 6 0.000037820 -0.000090990 0.000031252 4 1 0.000016742 0.000055430 0.000009322 5 1 -0.000005067 -0.000055939 -0.000002614 6 1 -0.000052847 -0.000020626 -0.000008535 7 1 0.000026437 0.000001082 0.000025840 8 8 -0.000016248 -0.000036814 -0.000047234 9 8 -0.000037814 -0.000027264 -0.000109050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163389 RMS 0.000060227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120657 RMS 0.000051184 Search for a local minimum. Step number 14 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 4 5 6 7 9 8 11 10 13 12 14 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00153 0.01811 0.02255 0.02709 0.06816 Eigenvalues --- 0.08629 0.09287 0.10904 0.11471 0.15652 Eigenvalues --- 0.16017 0.22516 0.25028 0.28633 0.29265 Eigenvalues --- 0.31291 0.31618 0.32448 0.34714 0.35497 Eigenvalues --- 0.51647 RFO step: Lambda=-1.53400186D-03 EMin=-1.53029147D-03 I= 1 Eig= -1.53D-03 Dot1= -4.53D-05 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.53D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.67D-07. Quartic linear search produced a step of -0.00639. Iteration 1 RMS(Cart)= 0.07579364 RMS(Int)= 0.00987920 Iteration 2 RMS(Cart)= 0.00955761 RMS(Int)= 0.00254278 Iteration 3 RMS(Cart)= 0.00006535 RMS(Int)= 0.00254200 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00254200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07778 -0.00002 0.00000 0.01624 0.01624 2.09401 R2 2.07627 -0.00003 0.00000 -0.00338 -0.00338 2.07289 R3 2.70449 -0.00011 0.00000 0.00058 -0.00060 2.70389 R4 2.70452 -0.00012 0.00000 0.00080 -0.00030 2.70422 R5 2.51061 -0.00003 0.00000 0.00517 0.00659 2.51719 R6 2.03763 -0.00002 0.00000 -0.00135 -0.00135 2.03628 R7 2.62213 -0.00008 0.00000 0.00969 0.01026 2.63239 R8 2.03763 -0.00002 0.00000 -0.00138 -0.00138 2.03625 R9 2.62215 -0.00008 0.00000 0.01005 0.01047 2.63261 A1 1.92549 0.00003 0.00000 -0.00169 -0.00180 1.92368 A2 1.91413 -0.00005 0.00000 0.00651 0.00820 1.92233 A3 1.91377 -0.00002 0.00000 -0.00304 -0.00133 1.91244 A4 1.91376 -0.00002 0.00000 -0.00402 -0.00190 1.91186 A5 1.91411 -0.00005 0.00000 0.00528 0.00738 1.92149 A6 1.88207 0.00012 0.00000 -0.00304 -0.01069 1.87138 A7 2.31342 0.00005 0.00000 0.00128 0.00264 2.31606 A8 1.93352 0.00002 0.00000 -0.00334 -0.00642 1.92711 A9 2.03624 -0.00006 0.00000 0.00198 0.00332 2.03956 A10 2.31342 0.00005 0.00000 0.00085 0.00214 2.31556 A11 1.93351 0.00002 0.00000 -0.00315 -0.00649 1.92702 A12 2.03625 -0.00007 0.00000 0.00217 0.00344 2.03969 A13 1.83769 -0.00008 0.00000 0.00160 -0.00653 1.83116 A14 1.83768 -0.00008 0.00000 0.00190 -0.00589 1.83179 D1 2.06065 -0.00001 0.00000 -0.22583 -0.22686 1.83379 D2 -2.10572 -0.00002 0.00000 -0.22634 -0.22509 -2.33082 D3 -0.02244 -0.00003 0.00000 -0.22407 -0.22357 -0.24600 D4 -2.06108 0.00004 -0.00001 0.21540 0.21641 -1.84467 D5 2.10530 0.00005 -0.00001 0.21607 0.21479 2.32009 D6 0.02223 0.00003 -0.00001 0.21971 0.21923 0.24147 D7 0.00011 0.00000 0.00000 0.00599 0.00599 0.00610 D8 3.13817 -0.00001 0.00000 -0.03935 -0.03914 3.09903 D9 -3.13843 0.00002 -0.00001 0.03750 0.03731 -3.10112 D10 -0.00036 0.00001 -0.00002 -0.00784 -0.00782 -0.00818 D11 -0.01379 -0.00003 0.00001 -0.13369 -0.13321 -0.14700 D12 3.13033 -0.00001 0.00000 -0.10771 -0.10741 3.02291 D13 0.01435 0.00001 0.00001 0.14585 0.14538 0.15973 D14 -3.13015 0.00001 0.00000 0.10847 0.10819 -3.02196 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.245167 0.001800 NO RMS Displacement 0.082794 0.001200 NO Predicted change in Energy=-2.948662D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.674184 0.965873 -0.027051 2 6 0 -2.859959 2.278798 0.015880 3 6 0 -3.926853 3.076340 0.015188 4 1 0 -4.977964 0.557707 0.957334 5 1 0 -1.802077 2.473510 0.079850 6 1 0 -4.038805 4.146454 0.073611 7 1 0 -5.119378 0.374346 -0.836463 8 8 0 -5.091761 2.329310 -0.145186 9 8 0 -3.247223 0.949060 -0.133361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.239872 0.000000 3 C 2.239277 1.332042 0.000000 4 H 1.108104 2.886942 2.887210 0.000000 5 H 3.245519 1.077552 2.209583 3.811369 0.000000 6 H 3.244986 2.209331 1.077539 3.813409 2.793157 7 H 1.096927 3.075451 3.073792 1.808681 4.031203 8 O 1.430835 2.238176 1.393120 2.089755 3.300523 9 O 1.431014 1.393000 2.238143 2.082843 2.111363 6 7 8 9 6 H 0.000000 7 H 4.027986 0.000000 8 O 2.111539 2.073768 0.000000 9 O 3.300419 2.080772 2.303812 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 1.148645 0.001813 0.071307 2 6 0 -0.990459 0.664324 0.022927 3 6 0 -0.987760 -0.667705 0.027942 4 1 0 1.616288 0.008125 1.075879 5 1 0 -1.783239 1.393589 0.051067 6 1 0 -1.778108 -1.399558 0.056767 7 1 0 1.921832 -0.002377 -0.706777 8 8 0 0.314539 -1.151302 -0.076621 9 8 0 0.310545 1.152506 -0.074628 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8482088 8.5721360 4.5039109 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 177.1622788356 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= 2.23D-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\ac4515\3rd year\Transition States\Ex 2\endo\B3-dioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.000285 0.007150 -0.000852 Ang= 0.83 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) = -267.110319456 A.U. after 13 cycles NFock= 13 Conv=0.45D-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 0.001054879 0.001547477 0.001044087 2 6 -0.005540793 -0.001406714 0.000148099 3 6 0.000408755 -0.005316489 -0.000847479 4 1 0.000934239 0.002254254 -0.002190145 5 1 0.000485185 -0.000154976 0.000115639 6 1 -0.000285512 0.000441675 0.000092463 7 1 0.001301129 0.000787422 0.000646850 8 8 0.001092359 0.000634836 0.001267133 9 8 0.000549758 0.001212514 -0.000276647 ------------------------------------------------------------------- Cartesian Forces: Max 0.005540793 RMS 0.001779934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003746278 RMS 0.001490193 Search for a local minimum. Step number 15 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 11 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00019 0.01826 0.02398 0.03617 0.06966 Eigenvalues --- 0.09261 0.10778 0.11396 0.12821 0.15985 Eigenvalues --- 0.22385 0.24771 0.27298 0.28508 0.31268 Eigenvalues --- 0.31469 0.32373 0.34714 0.35484 0.50209 Eigenvalues --- 1.32531 RFO step: Lambda=-9.44023005D-05 EMin= 1.89396404D-04 Quartic linear search produced a step of -0.03676. Iteration 1 RMS(Cart)= 0.04568814 RMS(Int)= 0.00169290 Iteration 2 RMS(Cart)= 0.00191856 RMS(Int)= 0.00066436 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00066436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09401 -0.00303 -0.00060 0.00556 0.00497 2.09898 R2 2.07289 -0.00143 0.00012 -0.00374 -0.00362 2.06927 R3 2.70389 -0.00222 0.00002 -0.00228 -0.00254 2.70135 R4 2.70422 -0.00206 0.00001 -0.00211 -0.00239 2.70183 R5 2.51719 -0.00289 -0.00024 0.00215 0.00226 2.51946 R6 2.03628 0.00046 0.00005 -0.00017 -0.00012 2.03616 R7 2.63239 -0.00375 -0.00038 0.00191 0.00165 2.63404 R8 2.03625 0.00047 0.00005 -0.00017 -0.00012 2.03614 R9 2.63261 -0.00373 -0.00038 0.00194 0.00168 2.63430 A1 1.92368 0.00088 0.00007 0.00114 0.00117 1.92485 A2 1.92233 -0.00139 -0.00030 0.00162 0.00174 1.92407 A3 1.91244 -0.00039 0.00005 0.00062 0.00111 1.91355 A4 1.91186 -0.00021 0.00007 0.00199 0.00262 1.91447 A5 1.92149 -0.00115 -0.00027 0.00294 0.00322 1.92471 A6 1.87138 0.00228 0.00039 -0.00852 -0.01013 1.86125 A7 2.31606 -0.00039 -0.00010 0.00283 0.00310 2.31916 A8 1.92711 0.00127 0.00024 -0.00410 -0.00471 1.92240 A9 2.03956 -0.00087 -0.00012 0.00071 0.00094 2.04050 A10 2.31556 -0.00028 -0.00008 0.00271 0.00299 2.31855 A11 1.92702 0.00104 0.00024 -0.00429 -0.00488 1.92215 A12 2.03969 -0.00076 -0.00013 0.00076 0.00098 2.04067 A13 1.83116 -0.00220 0.00024 -0.01064 -0.01244 1.81872 A14 1.83179 -0.00238 0.00022 -0.01044 -0.01229 1.81950 D1 1.83379 0.00009 0.00834 -0.13027 -0.12221 1.71158 D2 -2.33082 0.00016 0.00828 -0.12654 -0.11793 -2.44875 D3 -0.24600 -0.00002 0.00822 -0.12687 -0.11853 -0.36453 D4 -1.84467 0.00063 -0.00796 0.12972 0.12203 -1.72264 D5 2.32009 0.00052 -0.00790 0.12602 0.11778 2.43787 D6 0.24147 0.00008 -0.00806 0.12703 0.11884 0.36031 D7 0.00610 -0.00005 -0.00022 0.00086 0.00064 0.00674 D8 3.09903 0.00020 0.00144 -0.02083 -0.01928 3.07976 D9 -3.10112 -0.00013 -0.00137 0.02193 0.02045 -3.08067 D10 -0.00818 0.00013 0.00029 0.00024 0.00053 -0.00765 D11 -0.14700 0.00004 0.00490 -0.07975 -0.07457 -0.22157 D12 3.02291 -0.00003 0.00395 -0.06246 -0.05836 2.96455 D13 0.15973 -0.00025 -0.00534 0.07938 0.07375 0.23348 D14 -3.02196 -0.00003 -0.00398 0.06160 0.05747 -2.96448 Item Value Threshold Converged? Maximum Force 0.003746 0.000450 NO RMS Force 0.001490 0.000300 NO Maximum Displacement 0.129864 0.001800 NO RMS Displacement 0.046089 0.001200 NO Predicted change in Energy=-3.128851D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.670724 0.970503 -0.040519 2 6 0 -2.863326 2.273322 0.023794 3 6 0 -3.931290 3.071434 0.022876 4 1 0 -4.934897 0.614649 0.977963 5 1 0 -1.806795 2.462440 0.118469 6 1 0 -4.048309 4.138880 0.111309 7 1 0 -5.146499 0.339447 -0.798449 8 8 0 -5.086128 2.327315 -0.213559 9 8 0 -3.250237 0.953410 -0.202082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.228938 0.000000 3 C 2.228159 1.333240 0.000000 4 H 1.110732 2.820114 2.820498 0.000000 5 H 3.233148 1.077491 2.212123 3.733375 0.000000 6 H 3.232501 2.211821 1.077476 3.735951 2.799087 7 H 1.095012 3.103037 3.100816 1.810015 4.062200 8 O 1.429490 2.236091 1.394011 2.091847 3.298868 9 O 1.429748 1.393875 2.236172 2.084549 2.112688 6 7 8 9 6 H 0.000000 7 H 4.058247 0.000000 8 O 2.112906 2.073008 0.000000 9 O 3.298841 2.080484 2.293086 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 1.140065 0.002397 0.106841 2 6 0 -0.987100 0.664348 0.035073 3 6 0 -0.983516 -0.668878 0.039874 4 1 0 1.518596 0.009288 1.151060 5 1 0 -1.777383 1.395549 0.077331 6 1 0 -1.770577 -1.403525 0.082121 7 1 0 1.976291 -0.001766 -0.600096 8 8 0 0.317404 -1.145711 -0.113431 9 8 0 0.312144 1.147368 -0.111712 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8739402 8.5737714 4.5391517 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 177.3682527238 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 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\endo\B3-dioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000012 0.004217 -0.000292 Ang= 0.48 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) = -267.110283218 A.U. after 11 cycles NFock= 11 Conv=0.94D-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 0.001578290 0.002287414 0.000408200 2 6 -0.005793539 -0.001287977 -0.000573433 3 6 0.000685498 -0.005407228 -0.001510921 4 1 0.001269101 0.002808168 -0.002774066 5 1 0.000532388 0.000092198 0.000193755 6 1 -0.000057329 0.000558207 0.000203899 7 1 0.001619416 0.001126829 0.000067510 8 8 -0.000037870 -0.000120266 0.002780216 9 8 0.000204044 -0.000057347 0.001204839 ------------------------------------------------------------------- Cartesian Forces: Max 0.005793539 RMS 0.001985599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003745188 RMS 0.001740831 Search for a local minimum. Step number 16 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 11 14 16 15 DE= 3.62D-05 DEPred=-3.13D-05 R=-1.16D+00 Trust test=-1.16D+00 RLast= 3.24D-01 DXMaxT set to 2.65D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.57568. Iteration 1 RMS(Cart)= 0.02670680 RMS(Int)= 0.00054247 Iteration 2 RMS(Cart)= 0.00062629 RMS(Int)= 0.00018610 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00018610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09898 -0.00375 -0.00286 0.00000 -0.00286 2.09612 R2 2.06927 -0.00140 0.00208 0.00000 0.00208 2.07136 R3 2.70135 -0.00288 0.00146 0.00000 0.00154 2.70289 R4 2.70183 -0.00266 0.00138 0.00000 0.00146 2.70329 R5 2.51946 -0.00288 -0.00130 0.00000 -0.00140 2.51805 R6 2.03616 0.00056 0.00007 0.00000 0.00007 2.03623 R7 2.63404 -0.00348 -0.00095 0.00000 -0.00099 2.63306 R8 2.03614 0.00058 0.00007 0.00000 0.00007 2.03620 R9 2.63430 -0.00344 -0.00097 0.00000 -0.00101 2.63329 A1 1.92485 0.00150 -0.00067 0.00000 -0.00066 1.92419 A2 1.92407 -0.00209 -0.00100 0.00000 -0.00113 1.92294 A3 1.91355 -0.00097 -0.00064 0.00000 -0.00077 1.91278 A4 1.91447 -0.00046 -0.00151 0.00000 -0.00166 1.91282 A5 1.92471 -0.00149 -0.00185 0.00000 -0.00200 1.92271 A6 1.86125 0.00354 0.00583 0.00000 0.00640 1.86764 A7 2.31916 -0.00072 -0.00178 0.00000 -0.00188 2.31727 A8 1.92240 0.00146 0.00271 0.00000 0.00295 1.92534 A9 2.04050 -0.00072 -0.00054 0.00000 -0.00064 2.03986 A10 2.31855 -0.00057 -0.00172 0.00000 -0.00182 2.31673 A11 1.92215 0.00117 0.00281 0.00000 0.00304 1.92519 A12 2.04067 -0.00057 -0.00057 0.00000 -0.00066 2.04001 A13 1.81872 -0.00284 0.00716 0.00000 0.00774 1.82646 A14 1.81950 -0.00306 0.00708 0.00000 0.00766 1.82716 D1 1.71158 0.00019 0.07035 0.00000 0.07043 1.78201 D2 -2.44875 0.00040 0.06789 0.00000 0.06780 -2.38095 D3 -0.36453 0.00042 0.06823 0.00000 0.06821 -0.29632 D4 -1.72264 0.00059 -0.07025 0.00000 -0.07033 -1.79297 D5 2.43787 0.00032 -0.06781 0.00000 -0.06771 2.37016 D6 0.36031 -0.00039 -0.06842 0.00000 -0.06839 0.29192 D7 0.00674 -0.00005 -0.00037 0.00000 -0.00037 0.00637 D8 3.07976 0.00052 0.01110 0.00000 0.01107 3.09083 D9 -3.08067 -0.00047 -0.01177 0.00000 -0.01175 -3.09242 D10 -0.00765 0.00011 -0.00031 0.00000 -0.00031 -0.00796 D11 -0.22157 0.00060 0.04293 0.00000 0.04286 -0.17871 D12 2.96455 0.00028 0.03360 0.00000 0.03356 2.99811 D13 0.23348 -0.00077 -0.04246 0.00000 -0.04238 0.19110 D14 -2.96448 -0.00031 -0.03309 0.00000 -0.03305 -2.99753 Item Value Threshold Converged? Maximum Force 0.003745 0.000450 NO RMS Force 0.001741 0.000300 NO Maximum Displacement 0.074838 0.001800 NO RMS Displacement 0.026646 0.001200 NO Predicted change in Energy=-3.887037D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.672875 0.967625 -0.032806 2 6 0 -2.861214 2.276750 0.019237 3 6 0 -3.928521 3.074499 0.018451 4 1 0 -4.960059 0.581383 0.966549 5 1 0 -1.803833 2.469317 0.096222 6 1 0 -4.042430 4.143609 0.089593 7 1 0 -5.131272 0.359024 -0.820807 8 8 0 -5.089655 2.328541 -0.174157 9 8 0 -3.248346 0.950650 -0.162479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.235763 0.000000 3 C 2.235087 1.332497 0.000000 4 H 1.109219 2.859514 2.859823 0.000000 5 H 3.240854 1.077526 2.210564 3.779356 0.000000 6 H 3.240266 2.210291 1.077512 3.781607 2.795463 7 H 1.096115 3.088124 3.086223 1.809253 4.045507 8 O 1.430307 2.237416 1.393479 2.090590 3.299931 9 O 1.430520 1.393354 2.237434 2.083512 2.111847 6 7 8 9 6 H 0.000000 7 H 4.041966 0.000000 8 O 2.112041 2.073375 0.000000 9 O 3.299864 2.080583 2.299812 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 1.145410 0.002048 0.086295 2 6 0 -0.989221 0.664318 0.028113 3 6 0 -0.986159 -0.668166 0.033038 4 1 0 1.575826 0.008613 1.108581 5 1 0 -1.781038 1.394334 0.062265 6 1 0 -1.775222 -1.401119 0.067580 7 1 0 1.946009 -0.002150 -0.662365 8 8 0 0.315643 -1.149209 -0.092233 9 8 0 0.311137 1.150599 -0.090359 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8579340 8.5725578 4.5170634 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 177.2388121188 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= 2.23D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\endo\B3-dioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000006 0.001758 -0.000118 Ang= 0.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000007 -0.002462 0.000174 Ang= -0.28 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110339894 A.U. after 8 cycles NFock= 8 Conv=0.89D-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 0.001261669 0.001845506 0.000897700 2 6 -0.005655506 -0.001400864 -0.000098994 3 6 0.000486638 -0.005372221 -0.001069847 4 1 0.001060335 0.002467581 -0.002402507 5 1 0.000503840 -0.000056027 0.000143327 6 1 -0.000193487 0.000488369 0.000134351 7 1 0.001436231 0.000932110 0.000453465 8 8 0.000697042 0.000333429 0.001749653 9 8 0.000403238 0.000762117 0.000192850 ------------------------------------------------------------------- Cartesian Forces: Max 0.005655506 RMS 0.001837225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003672734 RMS 0.001581625 Search for a local minimum. Step number 17 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 11 16 15 17 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00174 0.01835 0.02396 0.03572 0.07095 Eigenvalues --- 0.09398 0.10824 0.11368 0.12483 0.15978 Eigenvalues --- 0.22316 0.24739 0.27374 0.28451 0.31274 Eigenvalues --- 0.31399 0.32600 0.34714 0.35490 0.50090 Eigenvalues --- 0.58007 RFO step: Lambda=-1.82990332D-04 EMin= 1.74341512D-03 Quartic linear search produced a step of 0.00061. Iteration 1 RMS(Cart)= 0.00978563 RMS(Int)= 0.00006377 Iteration 2 RMS(Cart)= 0.00006565 RMS(Int)= 0.00002216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09612 -0.00330 0.00000 -0.00644 -0.00644 2.08968 R2 2.07136 -0.00144 0.00000 -0.00380 -0.00380 2.06756 R3 2.70289 -0.00249 0.00000 -0.00310 -0.00311 2.69978 R4 2.70329 -0.00230 0.00000 -0.00316 -0.00317 2.70012 R5 2.51805 -0.00289 0.00000 -0.00392 -0.00391 2.51415 R6 2.03623 0.00049 0.00000 0.00092 0.00092 2.03715 R7 2.63306 -0.00367 0.00000 -0.00683 -0.00683 2.62622 R8 2.03620 0.00051 0.00000 0.00095 0.00095 2.03715 R9 2.63329 -0.00365 0.00000 -0.00693 -0.00692 2.62637 A1 1.92419 0.00111 0.00000 0.00400 0.00401 1.92820 A2 1.92294 -0.00164 0.00000 -0.00686 -0.00684 1.91610 A3 1.91278 -0.00059 0.00000 0.00116 0.00118 1.91397 A4 1.91282 -0.00032 0.00000 0.00328 0.00330 1.91611 A5 1.92271 -0.00130 0.00000 -0.00462 -0.00461 1.91810 A6 1.86764 0.00275 0.00000 0.00292 0.00286 1.87050 A7 2.31727 -0.00053 0.00000 -0.00142 -0.00140 2.31587 A8 1.92534 0.00134 0.00000 0.00179 0.00175 1.92710 A9 2.03986 -0.00081 0.00000 -0.00058 -0.00057 2.03929 A10 2.31673 -0.00040 0.00000 -0.00099 -0.00099 2.31574 A11 1.92519 0.00109 0.00000 0.00163 0.00161 1.92679 A12 2.04001 -0.00068 0.00000 -0.00049 -0.00048 2.03953 A13 1.82646 -0.00246 0.00000 -0.00616 -0.00622 1.82024 A14 1.82716 -0.00266 0.00000 -0.00680 -0.00687 1.82029 D1 1.78201 0.00011 -0.00003 -0.01764 -0.01769 1.76432 D2 -2.38095 0.00023 -0.00003 -0.01494 -0.01498 -2.39593 D3 -0.29632 0.00010 -0.00003 -0.01696 -0.01700 -0.31332 D4 -1.79297 0.00063 0.00003 0.02594 0.02598 -1.76699 D5 2.37016 0.00046 0.00003 0.02318 0.02319 2.39335 D6 0.29192 -0.00005 0.00003 0.02008 0.02011 0.31203 D7 0.00637 -0.00005 0.00000 -0.00398 -0.00398 0.00239 D8 3.09083 0.00031 -0.00001 -0.00072 -0.00070 3.09013 D9 -3.09242 -0.00024 0.00001 0.00238 0.00238 -3.09004 D10 -0.00796 0.00012 0.00000 0.00564 0.00566 -0.00230 D11 -0.17871 0.00022 -0.00002 -0.01558 -0.01557 -0.19428 D12 2.99811 0.00007 -0.00002 -0.01032 -0.01030 2.98781 D13 0.19110 -0.00040 0.00002 0.00678 0.00678 0.19788 D14 -2.99753 -0.00011 0.00001 0.00943 0.00945 -2.98809 Item Value Threshold Converged? Maximum Force 0.003673 0.000450 NO RMS Force 0.001582 0.000300 NO Maximum Displacement 0.034073 0.001800 NO RMS Displacement 0.009813 0.001200 NO Predicted change in Energy=-9.240121D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.670323 0.970979 -0.035275 2 6 0 -2.865731 2.272465 0.020631 3 6 0 -3.931031 3.069444 0.018546 4 1 0 -4.950270 0.599414 0.967913 5 1 0 -1.808411 2.465814 0.103145 6 1 0 -4.043982 4.138657 0.096892 7 1 0 -5.130189 0.354858 -0.813723 8 8 0 -5.089714 2.328744 -0.182466 9 8 0 -3.248555 0.951023 -0.175861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.225656 0.000000 3 C 2.225534 1.330430 0.000000 4 H 1.105811 2.835797 2.835700 0.000000 5 H 3.231753 1.078015 2.208402 3.755335 0.000000 6 H 3.231710 2.208339 1.078013 3.755832 2.792171 7 H 1.094104 3.082391 3.082147 1.807320 4.041162 8 O 1.428664 2.233946 1.389816 2.081682 3.296560 9 O 1.428841 1.389738 2.234116 2.080308 2.108660 6 7 8 9 6 H 0.000000 7 H 4.040569 0.000000 8 O 2.108881 2.072764 0.000000 9 O 3.296681 2.074326 2.299571 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 1.139850 0.000269 0.092036 2 6 0 -0.983390 0.664874 0.031235 3 6 0 -0.982920 -0.665555 0.032639 4 1 0 1.550105 0.001494 1.118928 5 1 0 -1.775090 1.395556 0.069064 6 1 0 -1.774286 -1.396614 0.070123 7 1 0 1.949663 -0.000585 -0.643671 8 8 0 0.313390 -1.149621 -0.097160 9 8 0 0.312657 1.149949 -0.096578 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9234428 8.5731703 4.5380286 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 177.5802717294 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\endo\B3-dioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000251 0.000882 0.000810 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) = -267.110457943 A.U. after 11 cycles NFock= 11 Conv=0.30D-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 0.000478082 0.000632860 -0.000007485 2 6 -0.001159093 -0.000293005 -0.000054393 3 6 0.000122344 -0.001154553 -0.000370181 4 1 0.000683142 0.001117900 -0.000625519 5 1 0.000215161 0.000116211 0.000103195 6 1 0.000036771 0.000235496 0.000114208 7 1 0.000471182 0.000429435 -0.000158397 8 8 -0.000668556 -0.000375979 0.000676096 9 8 -0.000179032 -0.000708364 0.000322476 ------------------------------------------------------------------- Cartesian Forces: Max 0.001159093 RMS 0.000541232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001467105 RMS 0.000534607 Search for a local minimum. Step number 18 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 11 16 15 17 18 DE= -1.18D-04 DEPred=-9.24D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 5.80D-02 DXNew= 4.4563D-01 1.7411D-01 Trust test= 1.28D+00 RLast= 5.80D-02 DXMaxT set to 2.65D-01 ITU= 1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.01832 0.02392 0.03566 0.07069 Eigenvalues --- 0.09013 0.10738 0.11383 0.12489 0.15976 Eigenvalues --- 0.22299 0.24405 0.27975 0.28422 0.31165 Eigenvalues --- 0.31356 0.31483 0.34714 0.35483 0.40960 Eigenvalues --- 0.54152 RFO step: Lambda=-2.35747581D-05 EMin= 2.45268775D-03 Quartic linear search produced a step of 0.39573. Iteration 1 RMS(Cart)= 0.00444582 RMS(Int)= 0.00001887 Iteration 2 RMS(Cart)= 0.00001496 RMS(Int)= 0.00000960 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08968 -0.00112 -0.00255 -0.00102 -0.00357 2.08611 R2 2.06756 -0.00033 -0.00150 0.00042 -0.00108 2.06648 R3 2.69978 -0.00087 -0.00123 -0.00039 -0.00162 2.69817 R4 2.70012 -0.00085 -0.00126 -0.00050 -0.00176 2.69836 R5 2.51415 -0.00034 -0.00155 0.00103 -0.00051 2.51364 R6 2.03715 0.00024 0.00037 0.00050 0.00086 2.03802 R7 2.62622 -0.00053 -0.00270 0.00196 -0.00074 2.62548 R8 2.03715 0.00024 0.00037 0.00047 0.00085 2.03799 R9 2.62637 -0.00052 -0.00274 0.00203 -0.00071 2.62566 A1 1.92820 0.00076 0.00159 0.00565 0.00724 1.93543 A2 1.91610 -0.00080 -0.00271 -0.00387 -0.00657 1.90953 A3 1.91397 -0.00060 0.00047 -0.00490 -0.00442 1.90955 A4 1.91611 -0.00032 0.00130 -0.00069 0.00062 1.91674 A5 1.91810 -0.00051 -0.00182 0.00012 -0.00171 1.91639 A6 1.87050 0.00147 0.00113 0.00357 0.00468 1.87519 A7 2.31587 -0.00025 -0.00056 -0.00215 -0.00270 2.31317 A8 1.92710 0.00034 0.00069 0.00032 0.00100 1.92810 A9 2.03929 -0.00009 -0.00023 0.00198 0.00176 2.04105 A10 2.31574 -0.00023 -0.00039 -0.00222 -0.00261 2.31313 A11 1.92679 0.00034 0.00064 0.00073 0.00135 1.92815 A12 2.03953 -0.00010 -0.00019 0.00167 0.00148 2.04101 A13 1.82024 -0.00103 -0.00246 -0.00123 -0.00371 1.81653 A14 1.82029 -0.00104 -0.00272 -0.00093 -0.00368 1.81661 D1 1.76432 -0.00017 -0.00700 0.00021 -0.00680 1.75752 D2 -2.39593 0.00006 -0.00593 0.00429 -0.00165 -2.39757 D3 -0.31332 0.00013 -0.00673 0.00614 -0.00060 -0.31392 D4 -1.76699 0.00032 0.01028 -0.00090 0.00938 -1.75761 D5 2.39335 0.00009 0.00918 -0.00483 0.00434 2.39769 D6 0.31203 -0.00011 0.00796 -0.00617 0.00179 0.31382 D7 0.00239 -0.00003 -0.00157 -0.00045 -0.00202 0.00037 D8 3.09013 0.00021 -0.00028 0.00409 0.00383 3.09395 D9 -3.09004 -0.00019 0.00094 -0.00471 -0.00376 -3.09380 D10 -0.00230 0.00005 0.00224 -0.00017 0.00208 -0.00022 D11 -0.19428 0.00021 -0.00616 0.00434 -0.00181 -0.19609 D12 2.98781 0.00008 -0.00408 0.00095 -0.00311 2.98469 D13 0.19788 -0.00028 0.00268 -0.00411 -0.00144 0.19644 D14 -2.98809 -0.00009 0.00374 -0.00050 0.00325 -2.98483 Item Value Threshold Converged? Maximum Force 0.001467 0.000450 NO RMS Force 0.000535 0.000300 NO Maximum Displacement 0.017955 0.001800 NO RMS Displacement 0.004449 0.001200 NO Predicted change in Energy=-2.223448D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.669590 0.972027 -0.037037 2 6 0 -2.867696 2.269964 0.020151 3 6 0 -3.932699 3.066887 0.017370 4 1 0 -4.944114 0.608915 0.968662 5 1 0 -1.810674 2.465927 0.106207 6 1 0 -4.043120 4.136486 0.100083 7 1 0 -5.129323 0.354413 -0.813575 8 8 0 -5.092097 2.327995 -0.183584 9 8 0 -3.248892 0.948784 -0.178476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221426 0.000000 3 C 2.221352 1.330159 0.000000 4 H 1.103923 2.823166 2.823038 0.000000 5 H 3.228878 1.078472 2.207268 3.743096 0.000000 6 H 3.228787 2.207241 1.078460 3.742990 2.788300 7 H 1.093532 3.078863 3.078944 1.809819 4.039545 8 O 1.427809 2.234466 1.389442 2.074803 3.297081 9 O 1.427911 1.389345 2.234347 2.074901 2.109795 6 7 8 9 6 H 0.000000 7 H 4.039639 0.000000 8 O 2.109848 2.072029 0.000000 9 O 3.296943 2.071872 2.302098 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 1.137102 0.000506 0.092695 2 6 0 -0.981832 0.664625 0.031044 3 6 0 -0.981155 -0.665534 0.031170 4 1 0 1.535927 0.000656 1.122056 5 1 0 -1.775852 1.393312 0.071630 6 1 0 -1.774465 -1.394987 0.071598 7 1 0 1.948846 0.001160 -0.640028 8 8 0 0.314408 -1.150906 -0.097207 9 8 0 0.313199 1.151192 -0.097132 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9514151 8.5611579 4.5422720 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 177.6611613310 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\endo\B3-dioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000061 0.000497 -0.000095 Ang= -0.06 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) = -267.110478673 A.U. after 9 cycles NFock= 9 Conv=0.78D-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 -0.000059914 -0.000146889 0.000307344 2 6 -0.000074888 0.000081912 0.000061819 3 6 0.000074884 -0.000021388 0.000022286 4 1 -0.000042773 -0.000067672 -0.000010855 5 1 -0.000046365 -0.000055600 -0.000027117 6 1 -0.000045470 -0.000053035 -0.000021381 7 1 0.000047917 0.000097247 -0.000013864 8 8 0.000031180 0.000150071 -0.000158199 9 8 0.000115430 0.000015354 -0.000160033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307344 RMS 0.000098094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109490 RMS 0.000055954 Search for a local minimum. Step number 19 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 11 16 15 17 18 19 DE= -2.07D-05 DEPred=-2.22D-05 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 4.4563D-01 6.2520D-02 Trust test= 9.32D-01 RLast= 2.08D-02 DXMaxT set to 2.65D-01 ITU= 1 1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00257 0.01831 0.02387 0.03569 0.07378 Eigenvalues --- 0.09289 0.10656 0.11406 0.12537 0.15978 Eigenvalues --- 0.22303 0.23934 0.28409 0.28421 0.31239 Eigenvalues --- 0.31294 0.31723 0.34714 0.35522 0.40370 Eigenvalues --- 0.53805 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-3.31215178D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94037 0.05963 Iteration 1 RMS(Cart)= 0.00096277 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08611 0.00002 0.00021 -0.00016 0.00005 2.08617 R2 2.06648 -0.00007 0.00006 -0.00037 -0.00031 2.06617 R3 2.69817 0.00011 0.00010 0.00017 0.00026 2.69843 R4 2.69836 0.00007 0.00010 0.00003 0.00014 2.69850 R5 2.51364 -0.00007 0.00003 -0.00018 -0.00015 2.51348 R6 2.03802 -0.00006 -0.00005 -0.00008 -0.00013 2.03789 R7 2.62548 -0.00001 0.00004 0.00002 0.00006 2.62554 R8 2.03799 -0.00005 -0.00005 -0.00006 -0.00011 2.03789 R9 2.62566 -0.00006 0.00004 -0.00014 -0.00010 2.62557 A1 1.93543 0.00000 -0.00043 0.00079 0.00036 1.93579 A2 1.90953 0.00010 0.00039 0.00051 0.00090 1.91044 A3 1.90955 0.00009 0.00026 0.00063 0.00089 1.91044 A4 1.91674 -0.00008 -0.00004 -0.00097 -0.00100 1.91573 A5 1.91639 -0.00004 0.00010 -0.00089 -0.00079 1.91560 A6 1.87519 -0.00007 -0.00028 -0.00010 -0.00038 1.87481 A7 2.31317 0.00003 0.00016 0.00017 0.00033 2.31350 A8 1.92810 0.00004 -0.00006 0.00011 0.00005 1.92814 A9 2.04105 -0.00007 -0.00010 -0.00032 -0.00043 2.04062 A10 2.31313 0.00005 0.00016 0.00028 0.00044 2.31357 A11 1.92815 0.00001 -0.00008 -0.00001 -0.00009 1.92805 A12 2.04101 -0.00006 -0.00009 -0.00029 -0.00038 2.04063 A13 1.81653 0.00001 0.00022 -0.00067 -0.00045 1.81608 A14 1.81661 -0.00002 0.00022 -0.00080 -0.00058 1.81603 D1 1.75752 0.00003 0.00041 -0.00273 -0.00233 1.75519 D2 -2.39757 0.00005 0.00010 -0.00204 -0.00195 -2.39952 D3 -0.31392 -0.00008 0.00004 -0.00371 -0.00368 -0.31760 D4 -1.75761 -0.00004 -0.00056 0.00294 0.00238 -1.75523 D5 2.39769 -0.00007 -0.00026 0.00212 0.00187 2.39956 D6 0.31382 0.00008 -0.00011 0.00384 0.00374 0.31755 D7 0.00037 -0.00001 0.00012 -0.00030 -0.00018 0.00019 D8 3.09395 -0.00004 -0.00023 -0.00090 -0.00113 3.09282 D9 -3.09380 0.00005 0.00022 0.00088 0.00110 -3.09270 D10 -0.00022 0.00001 -0.00012 0.00028 0.00016 -0.00006 D11 -0.19609 -0.00007 0.00011 -0.00255 -0.00244 -0.19853 D12 2.98469 -0.00003 0.00019 -0.00159 -0.00140 2.98329 D13 0.19644 0.00005 0.00009 0.00211 0.00220 0.19864 D14 -2.98483 0.00003 -0.00019 0.00163 0.00144 -2.98340 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.003264 0.001800 NO RMS Displacement 0.000963 0.001200 YES Predicted change in Energy=-5.719243D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.669425 0.972151 -0.036744 2 6 0 -2.867868 2.269838 0.020476 3 6 0 -3.932771 3.066759 0.017595 4 1 0 -4.943467 0.609659 0.969342 5 1 0 -1.810860 2.465372 0.106821 6 1 0 -4.043638 4.136230 0.100626 7 1 0 -5.129423 0.354456 -0.812831 8 8 0 -5.091897 2.328060 -0.185280 9 8 0 -3.248857 0.948874 -0.180203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221008 0.000000 3 C 2.221035 1.330078 0.000000 4 H 1.103952 2.822172 2.822174 0.000000 5 H 3.228268 1.078404 2.207291 3.741770 0.000000 6 H 3.228293 2.207323 1.078403 3.741799 2.788746 7 H 1.093369 3.078591 3.078663 1.809931 4.039132 8 O 1.427948 2.234285 1.389391 2.075593 3.296874 9 O 1.427983 1.389378 2.234345 2.075626 2.109498 6 7 8 9 6 H 0.000000 7 H 4.039200 0.000000 8 O 2.109518 2.071313 0.000000 9 O 3.296934 2.071250 2.301950 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 1.136856 -0.000189 0.093889 2 6 0 -0.981227 0.665181 0.031553 3 6 0 -0.981464 -0.664897 0.031593 4 1 0 1.534520 -0.000269 1.123731 5 1 0 -1.774453 1.394630 0.072163 6 1 0 -1.774908 -1.394116 0.072095 7 1 0 1.949051 -0.000233 -0.638090 8 8 0 0.313618 -1.151011 -0.098267 9 8 0 0.313981 1.150939 -0.098247 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9528733 8.5602877 4.5433429 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 177.6668363823 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\endo\B3-dioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000049 0.000324 Ang= 0.04 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) = -267.110479100 A.U. after 8 cycles NFock= 8 Conv=0.48D-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 -0.000041444 -0.000077818 -0.000108258 2 6 0.000079875 0.000008181 0.000010017 3 6 -0.000017404 0.000049210 -0.000007303 4 1 0.000022942 0.000027792 0.000009218 5 1 -0.000002198 0.000000442 -0.000001299 6 1 0.000002466 -0.000003994 0.000002497 7 1 -0.000026647 -0.000021330 0.000011658 8 8 0.000006273 -0.000006581 0.000038727 9 8 -0.000023862 0.000024098 0.000044743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108258 RMS 0.000036653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050401 RMS 0.000022908 Search for a local minimum. Step number 20 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 11 16 15 17 18 19 20 DE= -4.27D-07 DEPred=-5.72D-07 R= 7.46D-01 Trust test= 7.46D-01 RLast= 8.26D-03 DXMaxT set to 2.65D-01 ITU= 0 1 1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00257 0.01825 0.02385 0.03564 0.08742 Eigenvalues --- 0.10287 0.10384 0.11412 0.12488 0.15979 Eigenvalues --- 0.22364 0.24710 0.27904 0.28412 0.31241 Eigenvalues --- 0.31341 0.31766 0.34715 0.35428 0.41480 Eigenvalues --- 0.54554 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-4.25441477D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.76865 0.21706 0.01430 Iteration 1 RMS(Cart)= 0.00014025 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08617 -0.00001 0.00004 -0.00004 0.00000 2.08616 R2 2.06617 0.00001 0.00009 -0.00006 0.00003 2.06620 R3 2.69843 0.00002 -0.00004 0.00006 0.00003 2.69846 R4 2.69850 0.00001 -0.00001 0.00003 0.00002 2.69852 R5 2.51348 0.00003 0.00004 0.00001 0.00005 2.51353 R6 2.03789 0.00000 0.00002 -0.00003 -0.00001 2.03787 R7 2.62554 0.00003 0.00000 0.00004 0.00004 2.62558 R8 2.03789 0.00000 0.00001 -0.00003 -0.00002 2.03787 R9 2.62557 0.00004 0.00003 0.00002 0.00005 2.62562 A1 1.93579 0.00000 -0.00019 0.00018 0.00000 1.93579 A2 1.91044 -0.00002 -0.00012 -0.00013 -0.00024 1.91019 A3 1.91044 -0.00002 -0.00014 -0.00012 -0.00027 1.91018 A4 1.91573 0.00003 0.00022 0.00002 0.00025 1.91598 A5 1.91560 0.00005 0.00021 0.00015 0.00036 1.91596 A6 1.87481 -0.00004 0.00002 -0.00012 -0.00010 1.87471 A7 2.31350 0.00001 -0.00004 0.00011 0.00007 2.31358 A8 1.92814 -0.00003 -0.00003 -0.00005 -0.00007 1.92807 A9 2.04062 0.00002 0.00007 -0.00008 0.00000 2.04062 A10 2.31357 0.00000 -0.00006 0.00010 0.00003 2.31360 A11 1.92805 -0.00001 0.00000 -0.00001 -0.00001 1.92805 A12 2.04063 0.00001 0.00007 -0.00009 -0.00003 2.04061 A13 1.81608 0.00004 0.00016 -0.00004 0.00011 1.81620 A14 1.81603 0.00005 0.00019 -0.00003 0.00015 1.81618 D1 1.75519 -0.00003 0.00064 -0.00089 -0.00026 1.75493 D2 -2.39952 -0.00002 0.00047 -0.00073 -0.00026 -2.39978 D3 -0.31760 0.00003 0.00086 -0.00061 0.00025 -0.31735 D4 -1.75523 0.00003 -0.00068 0.00096 0.00027 -1.75496 D5 2.39956 0.00001 -0.00049 0.00071 0.00022 2.39978 D6 0.31755 -0.00003 -0.00089 0.00067 -0.00022 0.31733 D7 0.00019 0.00000 0.00007 -0.00014 -0.00006 0.00012 D8 3.09282 0.00001 0.00021 -0.00021 0.00000 3.09282 D9 -3.09270 -0.00001 -0.00020 0.00018 -0.00002 -3.09272 D10 -0.00006 0.00000 -0.00007 0.00011 0.00004 -0.00002 D11 -0.19853 0.00001 0.00059 -0.00049 0.00010 -0.19843 D12 2.98329 0.00001 0.00037 -0.00023 0.00014 2.98343 D13 0.19864 -0.00002 -0.00049 0.00032 -0.00017 0.19847 D14 -2.98340 -0.00001 -0.00038 0.00026 -0.00012 -2.98351 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000428 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-5.223227D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.104 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0934 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4279 -DE/DX = 0.0 ! ! R4 R(1,9) 1.428 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3301 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3894 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0784 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3894 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.9127 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.46 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.4603 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.7634 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.7559 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.4186 -DE/DX = 0.0 ! ! A7 A(3,2,5) 132.5539 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.4746 -DE/DX = 0.0 ! ! A9 A(5,2,9) 116.9189 -DE/DX = 0.0 ! ! A10 A(2,3,6) 132.5578 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.4694 -DE/DX = 0.0 ! ! A12 A(6,3,8) 116.9197 -DE/DX = 0.0 ! ! A13 A(1,8,3) 104.0538 -DE/DX = 0.0 ! ! A14 A(1,9,2) 104.0509 -DE/DX = 0.0001 ! ! D1 D(4,1,8,3) 100.565 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -137.4823 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -18.197 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -100.5674 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 137.4845 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 18.1944 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0108 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 177.2056 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) -177.1984 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) -0.0037 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) -11.3751 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) 170.9302 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) 11.3812 -DE/DX = 0.0 ! ! D14 D(6,3,8,1) -170.9359 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.669425 0.972151 -0.036744 2 6 0 -2.867868 2.269838 0.020476 3 6 0 -3.932771 3.066759 0.017595 4 1 0 -4.943467 0.609659 0.969342 5 1 0 -1.810860 2.465372 0.106821 6 1 0 -4.043638 4.136230 0.100626 7 1 0 -5.129423 0.354456 -0.812831 8 8 0 -5.091897 2.328060 -0.185280 9 8 0 -3.248857 0.948874 -0.180203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221008 0.000000 3 C 2.221035 1.330078 0.000000 4 H 1.103952 2.822172 2.822174 0.000000 5 H 3.228268 1.078404 2.207291 3.741770 0.000000 6 H 3.228293 2.207323 1.078403 3.741799 2.788746 7 H 1.093369 3.078591 3.078663 1.809931 4.039132 8 O 1.427948 2.234285 1.389391 2.075593 3.296874 9 O 1.427983 1.389378 2.234345 2.075626 2.109498 6 7 8 9 6 H 0.000000 7 H 4.039200 0.000000 8 O 2.109518 2.071313 0.000000 9 O 3.296934 2.071250 2.301950 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 1.136856 -0.000189 0.093889 2 6 0 -0.981227 0.665181 0.031553 3 6 0 -0.981464 -0.664897 0.031593 4 1 0 1.534520 -0.000269 1.123731 5 1 0 -1.774453 1.394630 0.072163 6 1 0 -1.774908 -1.394116 0.072095 7 1 0 1.949051 -0.000233 -0.638090 8 8 0 0.313618 -1.151011 -0.098267 9 8 0 0.313981 1.150939 -0.098247 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9528733 8.5602877 4.5433429 ********************************************************************** 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 -19.17677 -10.29282 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10935 -1.01368 -0.76948 -0.65008 -0.61312 Alpha occ. eigenvalues -- -0.53939 -0.50519 -0.45206 -0.44141 -0.38873 Alpha occ. eigenvalues -- -0.36718 -0.35247 -0.33770 -0.19594 Alpha virt. eigenvalues -- 0.03795 0.11565 0.11925 0.13058 0.14116 Alpha virt. eigenvalues -- 0.16654 0.16675 0.19472 0.32419 0.39148 Alpha virt. eigenvalues -- 0.48286 0.51815 0.53323 0.54521 0.58044 Alpha virt. eigenvalues -- 0.60433 0.62295 0.66868 0.72949 0.80971 Alpha virt. eigenvalues -- 0.82785 0.83249 0.86841 0.89891 0.96005 Alpha virt. eigenvalues -- 1.00703 1.03438 1.05748 1.05965 1.15359 Alpha virt. eigenvalues -- 1.21344 1.28701 1.39386 1.44132 1.45443 Alpha virt. eigenvalues -- 1.51822 1.57126 1.68539 1.71641 1.86125 Alpha virt. eigenvalues -- 1.91126 1.93714 1.97949 1.99334 2.06400 Alpha virt. eigenvalues -- 2.14240 2.18738 2.24275 2.26755 2.37804 Alpha virt. eigenvalues -- 2.42053 2.52265 2.55138 2.68956 2.71573 Alpha virt. eigenvalues -- 2.72857 2.86873 2.90451 3.10271 3.91134 Alpha virt. eigenvalues -- 4.02930 4.14600 4.29393 4.33728 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655149 -0.060716 -0.060717 0.352097 0.006382 0.006381 2 C -0.060716 4.824611 0.629383 0.007490 0.372552 -0.041801 3 C -0.060717 0.629383 4.824627 0.007485 -0.041805 0.372555 4 H 0.352097 0.007490 0.007485 0.673670 -0.000051 -0.000051 5 H 0.006382 0.372552 -0.041805 -0.000051 0.529496 0.000924 6 H 0.006381 -0.041801 0.372555 -0.000051 0.000924 0.529479 7 H 0.370672 0.004580 0.004582 -0.067021 -0.000198 -0.000198 8 O 0.264438 -0.046111 0.249810 -0.054117 0.002674 -0.034819 9 O 0.264410 0.249819 -0.046102 -0.054113 -0.034823 0.002674 7 8 9 1 C 0.370672 0.264438 0.264410 2 C 0.004580 -0.046111 0.249819 3 C 0.004582 0.249810 -0.046102 4 H -0.067021 -0.054117 -0.054113 5 H -0.000198 0.002674 -0.034823 6 H -0.000198 -0.034819 0.002674 7 H 0.593397 -0.032278 -0.032281 8 O -0.032278 8.165747 -0.042681 9 O -0.032281 -0.042681 8.165766 Mulliken charges: 1 1 C 0.201904 2 C 0.060191 3 C 0.060182 4 H 0.134612 5 H 0.164847 6 H 0.164855 7 H 0.158743 8 O -0.472664 9 O -0.472669 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495259 2 C 0.225038 3 C 0.225037 8 O -0.472664 9 O -0.472669 Electronic spatial extent (au): = 296.4226 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5948 Y= 0.0000 Z= 0.3880 Tot= 0.7102 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0496 YY= -30.8550 ZZ= -29.5568 XY= -0.0010 XZ= -0.0995 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7708 YY= -3.0345 ZZ= -1.7363 XY= -0.0010 XZ= -0.0995 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0990 YYY= 0.0025 ZZZ= -0.8357 XYY= -6.3059 XXY= -0.0025 XXZ= -0.3959 XZZ= 3.2719 YZZ= -0.0004 YYZ= 0.3638 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6483 YYYY= -155.0386 ZZZZ= -35.1763 XXXY= 0.0039 XXXZ= -3.0381 YYYX= -0.0025 YYYZ= 0.0003 ZZZX= 0.1113 ZZZY= 0.0001 XXYY= -46.7610 XXZZ= -36.6525 YYZZ= -32.2959 XXYZ= 0.0007 YYXZ= -0.0872 ZZXY= 0.0003 N-N= 1.776668363823D+02 E-N=-9.803394098972D+02 KE= 2.647887127857D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RB3LYP|6-31G(d)|C3H4O2|AC4515|06-F eb-2018|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integra l=grid=ultrafine||Title Card Required||0,1|C,-4.6694246348,0.972150507 ,-0.0367444578|C,-2.8678677338,2.269838466,0.0204764853|C,-3.932770540 2,3.0667585932,0.0175953314|H,-4.9434672635,0.6096591616,0.9693421095| H,-1.8108598426,2.4653717652,0.1068212516|H,-4.0436383319,4.1362295546 ,0.1006256064|H,-5.1294226124,0.3544562416,-0.8128310372|O,-5.09189651 87,2.3280597806,-0.1852803542|O,-3.2488571522,0.9488743003,-0.18020293 5||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1104791|RMSD=4.778e-009| RMSF=3.665e-005|Dipole=0.1345907,0.1805061,0.1654374|Quadrupole=-0.182 2083,1.4498859,-1.2676776,2.7723006,0.2035014,0.2756013|PG=C01 [X(C3H4 O2)]||@ If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France Job cpu time: 0 days 0 hours 8 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 06 11:06:49 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\endo\B3-dioxole.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.6694246348,0.972150507,-0.0367444578 C,0,-2.8678677338,2.269838466,0.0204764853 C,0,-3.9327705402,3.0667585932,0.0175953314 H,0,-4.9434672635,0.6096591616,0.9693421095 H,0,-1.8108598426,2.4653717652,0.1068212516 H,0,-4.0436383319,4.1362295546,0.1006256064 H,0,-5.1294226124,0.3544562416,-0.8128310372 O,0,-5.0918965187,2.3280597806,-0.1852803542 O,0,-3.2488571522,0.9488743003,-0.180202935 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.104 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0934 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4279 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.428 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3301 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0784 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3894 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0784 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.3894 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.9127 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.46 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.4603 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.7634 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.7559 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.4186 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 132.5539 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 110.4746 calculate D2E/DX2 analytically ! ! A9 A(5,2,9) 116.9189 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 132.5578 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 110.4694 calculate D2E/DX2 analytically ! ! A12 A(6,3,8) 116.9197 calculate D2E/DX2 analytically ! ! A13 A(1,8,3) 104.0538 calculate D2E/DX2 analytically ! ! A14 A(1,9,2) 104.0509 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 100.565 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -137.4823 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -18.197 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -100.5674 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 137.4845 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 18.1944 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0108 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 177.2056 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,6) -177.1984 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,8) -0.0037 calculate D2E/DX2 analytically ! ! D11 D(3,2,9,1) -11.3751 calculate D2E/DX2 analytically ! ! D12 D(5,2,9,1) 170.9302 calculate D2E/DX2 analytically ! ! D13 D(2,3,8,1) 11.3812 calculate D2E/DX2 analytically ! ! D14 D(6,3,8,1) -170.9359 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 -4.669425 0.972151 -0.036744 2 6 0 -2.867868 2.269838 0.020476 3 6 0 -3.932771 3.066759 0.017595 4 1 0 -4.943467 0.609659 0.969342 5 1 0 -1.810860 2.465372 0.106821 6 1 0 -4.043638 4.136230 0.100626 7 1 0 -5.129423 0.354456 -0.812831 8 8 0 -5.091897 2.328060 -0.185280 9 8 0 -3.248857 0.948874 -0.180203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221008 0.000000 3 C 2.221035 1.330078 0.000000 4 H 1.103952 2.822172 2.822174 0.000000 5 H 3.228268 1.078404 2.207291 3.741770 0.000000 6 H 3.228293 2.207323 1.078403 3.741799 2.788746 7 H 1.093369 3.078591 3.078663 1.809931 4.039132 8 O 1.427948 2.234285 1.389391 2.075593 3.296874 9 O 1.427983 1.389378 2.234345 2.075626 2.109498 6 7 8 9 6 H 0.000000 7 H 4.039200 0.000000 8 O 2.109518 2.071313 0.000000 9 O 3.296934 2.071250 2.301950 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 1.136856 -0.000189 0.093889 2 6 0 -0.981227 0.665181 0.031553 3 6 0 -0.981464 -0.664897 0.031593 4 1 0 1.534520 -0.000269 1.123731 5 1 0 -1.774453 1.394630 0.072163 6 1 0 -1.774908 -1.394116 0.072095 7 1 0 1.949051 -0.000233 -0.638090 8 8 0 0.313618 -1.151011 -0.098267 9 8 0 0.313981 1.150939 -0.098247 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9528733 8.5602877 4.5433429 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 177.6668363823 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\endo\B3-dioxole.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) = -267.110479100 A.U. after 1 cycles NFock= 1 Conv=0.10D-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= 3.52D-13 1.06D-07. 1 vectors produced by pass 7 Test12= 4.05D-15 3.33D-09 XBig12= 2.91D-16 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -19.17677 -10.29283 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10935 -1.01368 -0.76948 -0.65008 -0.61312 Alpha occ. eigenvalues -- -0.53939 -0.50519 -0.45206 -0.44141 -0.38873 Alpha occ. eigenvalues -- -0.36718 -0.35247 -0.33771 -0.19594 Alpha virt. eigenvalues -- 0.03795 0.11565 0.11925 0.13058 0.14116 Alpha virt. eigenvalues -- 0.16654 0.16675 0.19472 0.32419 0.39148 Alpha virt. eigenvalues -- 0.48286 0.51815 0.53323 0.54521 0.58044 Alpha virt. eigenvalues -- 0.60433 0.62295 0.66868 0.72949 0.80971 Alpha virt. eigenvalues -- 0.82785 0.83249 0.86841 0.89891 0.96005 Alpha virt. eigenvalues -- 1.00703 1.03438 1.05748 1.05965 1.15359 Alpha virt. eigenvalues -- 1.21344 1.28701 1.39386 1.44132 1.45443 Alpha virt. eigenvalues -- 1.51822 1.57126 1.68539 1.71641 1.86125 Alpha virt. eigenvalues -- 1.91126 1.93714 1.97949 1.99334 2.06400 Alpha virt. eigenvalues -- 2.14240 2.18738 2.24275 2.26755 2.37804 Alpha virt. eigenvalues -- 2.42053 2.52265 2.55138 2.68956 2.71573 Alpha virt. eigenvalues -- 2.72857 2.86873 2.90451 3.10271 3.91134 Alpha virt. eigenvalues -- 4.02930 4.14600 4.29393 4.33728 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655149 -0.060716 -0.060717 0.352097 0.006382 0.006381 2 C -0.060716 4.824611 0.629383 0.007490 0.372552 -0.041801 3 C -0.060717 0.629383 4.824627 0.007485 -0.041805 0.372555 4 H 0.352097 0.007490 0.007485 0.673670 -0.000051 -0.000051 5 H 0.006382 0.372552 -0.041805 -0.000051 0.529496 0.000924 6 H 0.006381 -0.041801 0.372555 -0.000051 0.000924 0.529479 7 H 0.370672 0.004580 0.004582 -0.067021 -0.000198 -0.000198 8 O 0.264438 -0.046111 0.249810 -0.054117 0.002674 -0.034819 9 O 0.264410 0.249819 -0.046102 -0.054113 -0.034823 0.002674 7 8 9 1 C 0.370672 0.264438 0.264410 2 C 0.004580 -0.046111 0.249819 3 C 0.004582 0.249810 -0.046102 4 H -0.067021 -0.054117 -0.054113 5 H -0.000198 0.002674 -0.034823 6 H -0.000198 -0.034819 0.002674 7 H 0.593397 -0.032278 -0.032281 8 O -0.032278 8.165747 -0.042681 9 O -0.032281 -0.042681 8.165766 Mulliken charges: 1 1 C 0.201904 2 C 0.060191 3 C 0.060182 4 H 0.134612 5 H 0.164847 6 H 0.164855 7 H 0.158743 8 O -0.472664 9 O -0.472669 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495259 2 C 0.225038 3 C 0.225037 8 O -0.472664 9 O -0.472669 APT charges: 1 1 C 0.770000 2 C 0.237615 3 C 0.237559 4 H -0.097150 5 H 0.082437 6 H 0.082455 7 H -0.046141 8 O -0.633393 9 O -0.633383 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.626710 2 C 0.320052 3 C 0.320015 8 O -0.633393 9 O -0.633383 Electronic spatial extent (au): = 296.4226 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5948 Y= 0.0000 Z= 0.3880 Tot= 0.7102 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0496 YY= -30.8550 ZZ= -29.5568 XY= -0.0010 XZ= -0.0995 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7708 YY= -3.0345 ZZ= -1.7363 XY= -0.0010 XZ= -0.0995 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0990 YYY= 0.0025 ZZZ= -0.8357 XYY= -6.3059 XXY= -0.0025 XXZ= -0.3959 XZZ= 3.2719 YZZ= -0.0004 YYZ= 0.3638 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6483 YYYY= -155.0386 ZZZZ= -35.1763 XXXY= 0.0039 XXXZ= -3.0381 YYYX= -0.0025 YYYZ= 0.0003 ZZZX= 0.1113 ZZZY= 0.0001 XXYY= -46.7610 XXZZ= -36.6525 YYZZ= -32.2959 XXYZ= 0.0007 YYXZ= -0.0872 ZZXY= 0.0003 N-N= 1.776668363823D+02 E-N=-9.803394103971D+02 KE= 2.647887129540D+02 Exact polarizability: 40.129 0.000 37.495 0.077 -0.001 22.090 Approx polarizability: 51.834 0.004 68.275 -0.488 -0.002 30.557 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 --- -2.4938 -0.7677 0.0014 0.0015 0.0018 4.2754 Low frequencies --- 152.5387 509.6485 715.5376 Diagonal vibrational polarizability: 4.9475247 3.8893815 16.5893861 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 -- 152.5387 509.6485 715.5376 Red. masses -- 2.6200 4.5517 1.4488 Frc consts -- 0.0359 0.6966 0.4370 IR Inten -- 11.3009 0.1353 44.0464 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.18 0.00 0.07 0.00 0.04 0.00 -0.01 2 6 0.02 0.00 0.10 0.01 0.00 0.34 -0.02 0.00 0.09 3 6 0.02 0.00 0.10 -0.01 0.00 -0.34 -0.02 0.00 0.09 4 1 -0.55 0.00 0.37 0.00 0.13 0.00 0.07 0.00 -0.01 5 1 0.03 0.00 0.21 0.03 0.01 0.58 -0.02 0.05 -0.69 6 1 0.03 0.00 0.21 -0.03 0.01 -0.58 -0.02 -0.05 -0.69 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 -- 724.7339 780.3581 885.4876 Red. masses -- 3.6135 1.2719 8.1807 Frc consts -- 1.1182 0.4563 3.7793 IR Inten -- 13.2138 0.2005 15.8900 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.05 0.00 0.01 0.00 0.00 -0.26 0.00 2 6 -0.11 -0.01 -0.07 0.00 -0.01 -0.11 -0.19 0.33 0.00 3 6 -0.11 0.01 -0.07 0.00 -0.01 0.11 0.19 0.33 0.00 4 1 0.34 0.00 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 5 1 0.13 0.21 0.53 0.06 0.01 0.70 -0.20 0.34 0.16 6 1 0.13 -0.21 0.53 -0.06 0.01 -0.70 0.20 0.34 -0.16 7 1 0.08 0.00 -0.04 0.00 -0.01 0.00 0.00 0.25 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 -- 944.0783 1008.9945 1023.9274 Red. masses -- 3.4682 4.6329 5.3983 Frc consts -- 1.8212 2.7790 3.3346 IR Inten -- 90.8749 15.8110 15.8884 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.34 0.00 0.00 -0.14 0.00 0.45 0.00 0.12 2 6 0.05 0.03 -0.02 0.32 -0.03 0.01 -0.22 0.00 0.02 3 6 -0.05 0.03 0.02 -0.32 -0.03 -0.01 -0.22 0.00 0.02 4 1 0.00 0.18 0.00 0.00 0.38 0.00 0.49 0.00 0.08 5 1 0.33 0.32 -0.10 0.49 0.16 0.01 -0.32 -0.08 -0.01 6 1 -0.33 0.32 0.10 -0.50 0.16 -0.01 -0.32 0.08 -0.01 7 1 0.00 0.58 0.00 0.00 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 -0.17 -0.07 9 8 0.02 -0.19 0.04 -0.19 0.05 0.00 -0.01 0.17 -0.07 10 11 12 A A A Frequencies -- 1121.0747 1167.2216 1205.5830 Red. masses -- 1.7694 1.5610 2.3241 Frc consts -- 1.3102 1.2530 1.9902 IR Inten -- 34.1528 14.3992 171.1978 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.09 -0.09 0.00 0.16 0.12 0.00 0.03 2 6 0.11 -0.06 -0.01 -0.02 0.03 0.01 0.11 0.02 -0.01 3 6 0.11 0.06 -0.01 -0.02 -0.03 0.01 0.11 -0.02 -0.01 4 1 0.32 0.00 -0.01 0.58 0.00 -0.09 0.05 0.00 0.05 5 1 -0.31 -0.54 0.03 0.13 0.20 -0.03 0.50 0.43 -0.04 6 1 -0.31 0.54 0.03 0.13 -0.20 -0.03 0.50 -0.43 -0.04 7 1 -0.19 0.00 -0.16 -0.59 0.00 -0.37 0.11 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 -- 1220.6921 1315.5963 1466.7578 Red. masses -- 1.0786 1.2804 1.3629 Frc consts -- 0.9470 1.3057 1.7276 IR Inten -- 0.7384 2.4683 8.3182 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 2 6 0.03 0.00 -0.01 0.08 0.06 -0.01 -0.06 -0.04 0.01 3 6 -0.03 0.00 0.01 -0.08 0.06 0.01 0.06 -0.04 -0.01 4 1 0.00 -0.63 0.00 0.00 0.45 0.00 0.00 0.71 0.00 5 1 -0.06 -0.10 0.00 -0.40 -0.46 0.04 0.12 0.17 -0.01 6 1 0.06 -0.10 0.00 0.40 -0.46 -0.04 -0.12 0.17 0.01 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 0.01 -0.03 0.02 -0.04 0.01 0.05 0.02 0.00 16 17 18 A A A Frequencies -- 1567.4255 1702.8255 2973.7952 Red. masses -- 1.1056 5.8160 1.0725 Frc consts -- 1.6003 9.9360 5.5881 IR Inten -- 7.2667 29.6410 125.8346 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.02 0.03 0.00 -0.01 -0.04 0.00 -0.07 2 6 0.01 0.00 0.00 0.07 0.46 -0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.07 -0.46 -0.01 0.00 0.00 0.00 4 1 0.65 0.00 -0.27 0.04 0.00 0.00 0.33 0.00 0.92 5 1 0.01 0.00 0.00 -0.52 -0.04 0.05 0.00 0.00 0.00 6 1 0.01 0.00 0.00 -0.52 0.04 0.05 0.00 0.00 0.00 7 1 0.45 0.00 0.54 0.07 0.00 0.03 0.11 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 -- 3115.3752 3300.7746 3326.1443 Red. masses -- 1.0976 1.0885 1.1130 Frc consts -- 6.2766 6.9875 7.2548 IR Inten -- 50.3052 1.4497 1.6091 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.07 0.00 0.00 0.00 0.00 0.00 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 0.00 0.04 0.04 0.00 -0.05 -0.05 0.00 4 1 -0.06 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.01 0.00 0.00 0.52 -0.48 -0.03 0.51 -0.48 -0.03 6 1 0.01 0.00 0.00 -0.52 -0.48 0.03 0.51 0.48 -0.03 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 -- 201.58235 210.82717 397.22760 X 0.00044 0.99999 0.00425 Y 1.00000 -0.00044 0.00000 Z 0.00000 -0.00425 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42967 0.41083 0.21805 Rotational constants (GHZ): 8.95287 8.56029 4.54334 Zero-point vibrational energy 180807.0 (Joules/Mol) 43.21391 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 219.47 733.27 1029.50 1042.73 1122.76 (Kelvin) 1274.02 1358.32 1451.72 1473.20 1612.97 1679.37 1734.56 1756.30 1892.85 2110.33 2255.17 2449.98 4278.62 4482.32 4749.07 4785.57 Zero-point correction= 0.068866 (Hartree/Particle) Thermal correction to Energy= 0.073116 Thermal correction to Enthalpy= 0.074060 Thermal correction to Gibbs Free Energy= 0.041837 Sum of electronic and zero-point Energies= -267.041613 Sum of electronic and thermal Energies= -267.037363 Sum of electronic and thermal Enthalpies= -267.036419 Sum of electronic and thermal Free Energies= -267.068642 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.881 14.241 67.819 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.338 Vibrational 44.103 8.280 4.741 Vibration 1 0.619 1.900 2.640 Vibration 2 0.865 1.229 0.634 Q Log10(Q) Ln(Q) Total Bot 0.570538D-19 -19.243715 -44.310292 Total V=0 0.270560D+13 12.432263 28.626344 Vib (Bot) 0.510604D-31 -31.291916 -72.052300 Vib (Bot) 1 0.132831D+01 0.123301 0.283910 Vib (Bot) 2 0.319712D+00 -0.495242 -1.140336 Vib (V=0) 0.242138D+01 0.384063 0.884337 Vib (V=0) 1 0.191930D+01 0.283143 0.651962 Vib (V=0) 2 0.109348D+01 0.038810 0.089363 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465110D+05 4.667556 10.747444 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041447 -0.000077820 -0.000108245 2 6 0.000079883 0.000008175 0.000010016 3 6 -0.000017403 0.000049213 -0.000007303 4 1 0.000022942 0.000027793 0.000009212 5 1 -0.000002200 0.000000442 -0.000001299 6 1 0.000002466 -0.000003992 0.000002498 7 1 -0.000026647 -0.000021330 0.000011653 8 8 0.000006265 -0.000006582 0.000038725 9 8 -0.000023857 0.000024101 0.000044743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108245 RMS 0.000036652 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050402 RMS 0.000022908 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 --- 0.00281 0.01131 0.02190 0.03493 0.08372 Eigenvalues --- 0.09255 0.10352 0.10679 0.11508 0.12084 Eigenvalues --- 0.20764 0.26509 0.26680 0.29230 0.32175 Eigenvalues --- 0.34983 0.37905 0.38481 0.38966 0.42473 Eigenvalues --- 0.58850 Angle between quadratic step and forces= 37.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012247 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08617 -0.00001 0.00000 -0.00001 -0.00001 2.08616 R2 2.06617 0.00001 0.00000 0.00003 0.00003 2.06620 R3 2.69843 0.00002 0.00000 0.00006 0.00006 2.69849 R4 2.69850 0.00001 0.00000 0.00000 0.00000 2.69849 R5 2.51348 0.00003 0.00000 0.00006 0.00006 2.51355 R6 2.03789 0.00000 0.00000 -0.00001 -0.00001 2.03787 R7 2.62554 0.00003 0.00000 0.00006 0.00006 2.62560 R8 2.03789 0.00000 0.00000 -0.00001 -0.00001 2.03787 R9 2.62557 0.00004 0.00000 0.00003 0.00003 2.62560 A1 1.93579 0.00000 0.00000 0.00004 0.00004 1.93583 A2 1.91044 -0.00002 0.00000 -0.00025 -0.00025 1.91019 A3 1.91044 -0.00002 0.00000 -0.00025 -0.00025 1.91019 A4 1.91573 0.00003 0.00000 0.00021 0.00021 1.91594 A5 1.91560 0.00005 0.00000 0.00034 0.00034 1.91594 A6 1.87481 -0.00004 0.00000 -0.00009 -0.00009 1.87472 A7 2.31350 0.00001 0.00000 0.00008 0.00008 2.31358 A8 1.92814 -0.00003 0.00000 -0.00008 -0.00008 1.92806 A9 2.04062 0.00002 0.00000 0.00000 0.00000 2.04062 A10 2.31357 0.00000 0.00000 0.00001 0.00001 2.31358 A11 1.92805 -0.00001 0.00000 0.00001 0.00001 1.92806 A12 2.04063 0.00001 0.00000 -0.00001 -0.00001 2.04062 A13 1.81608 0.00004 0.00000 0.00013 0.00013 1.81621 A14 1.81603 0.00005 0.00000 0.00018 0.00018 1.81621 D1 1.75519 -0.00003 0.00000 -0.00012 -0.00012 1.75507 D2 -2.39952 -0.00002 0.00000 -0.00010 -0.00010 -2.39962 D3 -0.31760 0.00003 0.00000 0.00037 0.00037 -0.31723 D4 -1.75523 0.00003 0.00000 0.00016 0.00016 -1.75507 D5 2.39956 0.00001 0.00000 0.00006 0.00006 2.39962 D6 0.31755 -0.00003 0.00000 -0.00033 -0.00033 0.31723 D7 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D8 3.09282 0.00001 0.00000 -0.00001 -0.00001 3.09281 D9 -3.09270 -0.00001 0.00000 -0.00011 -0.00011 -3.09281 D10 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D11 -0.19853 0.00001 0.00000 0.00015 0.00015 -0.19838 D12 2.98329 0.00001 0.00000 0.00021 0.00021 2.98351 D13 0.19864 -0.00002 0.00000 -0.00026 -0.00026 0.19838 D14 -2.98340 -0.00001 0.00000 -0.00011 -0.00011 -2.98351 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000346 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-5.161816D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.104 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0934 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4279 -DE/DX = 0.0 ! ! R4 R(1,9) 1.428 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3301 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3894 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0784 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3894 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.9127 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.46 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.4603 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.7634 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.7559 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.4186 -DE/DX = 0.0 ! ! A7 A(3,2,5) 132.5539 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.4746 -DE/DX = 0.0 ! ! A9 A(5,2,9) 116.9189 -DE/DX = 0.0 ! ! A10 A(2,3,6) 132.5578 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.4694 -DE/DX = 0.0 ! ! A12 A(6,3,8) 116.9197 -DE/DX = 0.0 ! ! A13 A(1,8,3) 104.0538 -DE/DX = 0.0 ! ! A14 A(1,9,2) 104.0509 -DE/DX = 0.0001 ! ! D1 D(4,1,8,3) 100.565 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -137.4823 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -18.197 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -100.5674 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 137.4845 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 18.1944 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0108 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 177.2056 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) -177.1984 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) -0.0037 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) -11.3751 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) 170.9302 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) 11.3812 -DE/DX = 0.0 ! ! 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YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 0 hours 2 minutes 37.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 11:09:26 2018.