Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8244. 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 19-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex2\optimizatio n\jsheny3_ex2_dioxole_b3lyp.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.18339 -0.00001 -0.2 C -1.0055 0.67275 -0.11001 C -1.00551 -0.67274 -0.10999 H -1.73868 1.4496 -0.21003 H -1.73869 -1.44959 -0.20996 O 0.30762 -1.16656 0.19998 O 0.30763 1.16656 0.20001 H 1.35055 0.00001 -1.39374 H 2.17054 -0.00002 0.47376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.5125 estimate D2E/DX2 ! ! R2 R(1,7) 1.5126 estimate D2E/DX2 ! ! R3 R(1,8) 1.2054 estimate D2E/DX2 ! ! R4 R(1,9) 1.1952 estimate D2E/DX2 ! ! R5 R(2,3) 1.3455 estimate D2E/DX2 ! ! R6 R(2,4) 1.0729 estimate D2E/DX2 ! ! R7 R(2,7) 1.4368 estimate D2E/DX2 ! ! R8 R(3,5) 1.0729 estimate D2E/DX2 ! ! R9 R(3,6) 1.4368 estimate D2E/DX2 ! ! A1 A(6,1,7) 100.9332 estimate D2E/DX2 ! ! A2 A(6,1,8) 110.0105 estimate D2E/DX2 ! ! A3 A(6,1,9) 109.2168 estimate D2E/DX2 ! ! A4 A(7,1,8) 110.0104 estimate D2E/DX2 ! ! A5 A(7,1,9) 109.2169 estimate D2E/DX2 ! ! A6 A(8,1,9) 116.3428 estimate D2E/DX2 ! ! A7 A(3,2,4) 136.393 estimate D2E/DX2 ! ! A8 A(3,2,7) 110.102 estimate D2E/DX2 ! ! A9 A(4,2,7) 113.3176 estimate D2E/DX2 ! ! A10 A(2,3,5) 136.3931 estimate D2E/DX2 ! ! A11 A(2,3,6) 110.1027 estimate D2E/DX2 ! ! A12 A(5,3,6) 113.317 estimate D2E/DX2 ! ! A13 A(1,6,3) 101.9494 estimate D2E/DX2 ! ! A14 A(1,7,2) 101.9484 estimate D2E/DX2 ! ! D1 D(7,1,6,3) 36.0658 estimate D2E/DX2 ! ! D2 D(8,1,6,3) -80.1183 estimate D2E/DX2 ! ! D3 D(9,1,6,3) 151.0484 estimate D2E/DX2 ! ! D4 D(6,1,7,2) -36.0673 estimate D2E/DX2 ! ! D5 D(8,1,7,2) 80.1168 estimate D2E/DX2 ! ! D6 D(9,1,7,2) -151.0499 estimate D2E/DX2 ! ! D7 D(4,2,3,5) -0.001 estimate D2E/DX2 ! ! D8 D(4,2,3,6) -174.4857 estimate D2E/DX2 ! ! D9 D(7,2,3,5) 174.4815 estimate D2E/DX2 ! ! D10 D(7,2,3,6) -0.0032 estimate D2E/DX2 ! ! D11 D(3,2,7,1) 23.5212 estimate D2E/DX2 ! ! D12 D(4,2,7,1) -160.62 estimate D2E/DX2 ! ! D13 D(2,3,6,1) -23.5164 estimate D2E/DX2 ! ! D14 D(5,3,6,1) 160.623 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 47 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.183385 -0.000005 -0.199996 2 6 0 -1.005504 0.672751 -0.110014 3 6 0 -1.005509 -0.672743 -0.109985 4 1 0 -1.738679 1.449603 -0.210032 5 1 0 -1.738689 -1.449593 -0.209957 6 8 0 0.307624 -1.166559 0.199983 7 8 0 0.307632 1.166557 0.200010 8 1 0 1.350554 0.000008 -1.393743 9 1 0 2.170539 -0.000019 0.473760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291710 0.000000 3 C 2.291710 1.345494 0.000000 4 H 3.261889 1.072869 2.247643 0.000000 5 H 3.261889 2.247642 1.072867 2.899196 0.000000 6 O 1.512544 2.281110 1.436751 3.346606 2.106076 7 O 1.512552 1.436762 2.281110 2.106095 3.346602 8 H 1.205395 2.766144 2.766164 3.611905 3.611941 9 H 1.195165 3.298585 3.298575 4.225040 4.225020 6 7 8 9 6 O 0.000000 7 O 2.333116 0.000000 8 H 2.233505 2.233511 0.000000 9 H 2.214999 2.215008 2.039594 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 1.178563 -0.000005 0.211520 2 6 0 -1.007475 -0.672743 0.068022 3 6 0 -1.007468 0.672751 0.067993 4 1 0 -1.742884 -1.449588 0.150075 5 1 0 -1.742868 1.449608 0.150000 6 8 0 0.312858 1.166556 -0.209761 7 8 0 0.312847 -1.166560 -0.209788 8 1 0 1.316482 -0.000019 1.408999 9 1 0 2.181903 0.000001 -0.437887 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2713919 8.0344290 4.3770718 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 171.8660460498 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= 2.39D-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=7023223. 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) = -267.082653941 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0113 ********************************************************************** 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 -- -19.17715 -19.17715 -10.32088 -10.24220 -10.24139 Alpha occ. eigenvalues -- -1.06919 -0.98334 -0.75320 -0.64071 -0.59643 Alpha occ. eigenvalues -- -0.52629 -0.48489 -0.43793 -0.42580 -0.38524 Alpha occ. eigenvalues -- -0.36415 -0.34721 -0.30933 -0.21073 Alpha virt. eigenvalues -- 0.01869 0.08392 0.08913 0.10474 0.12633 Alpha virt. eigenvalues -- 0.13261 0.14960 0.16791 0.29475 0.37933 Alpha virt. eigenvalues -- 0.47594 0.50957 0.52108 0.54059 0.57451 Alpha virt. eigenvalues -- 0.59693 0.62435 0.67548 0.71793 0.75789 Alpha virt. eigenvalues -- 0.80611 0.83308 0.87127 0.87291 0.94580 Alpha virt. eigenvalues -- 0.98550 1.04672 1.05689 1.06056 1.17010 Alpha virt. eigenvalues -- 1.20668 1.23055 1.38073 1.40225 1.53994 Alpha virt. eigenvalues -- 1.54821 1.58869 1.64840 1.71556 1.77928 Alpha virt. eigenvalues -- 1.82022 1.86495 1.91557 1.92443 1.98598 Alpha virt. eigenvalues -- 2.09235 2.10680 2.19514 2.24999 2.32779 Alpha virt. eigenvalues -- 2.33615 2.45489 2.48915 2.55124 2.71137 Alpha virt. eigenvalues -- 2.74150 2.81160 2.83785 3.06172 3.78625 Alpha virt. eigenvalues -- 3.97443 4.13077 4.26155 4.33230 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.770326 -0.052829 -0.052832 0.005397 0.005397 0.237521 2 C -0.052829 4.859509 0.591754 0.371746 -0.040142 -0.044556 3 C -0.052832 0.591754 4.859487 -0.040142 0.371746 0.237920 4 H 0.005397 0.371746 -0.040142 0.527247 0.000794 0.002361 5 H 0.005397 -0.040142 0.371746 0.000794 0.527248 -0.035682 6 O 0.237521 -0.044556 0.237920 0.002361 -0.035682 8.193961 7 O 0.237524 0.237914 -0.044556 -0.035680 0.002361 -0.047799 8 H 0.318249 0.007679 0.007680 0.000129 0.000129 -0.043486 9 H 0.353296 0.003693 0.003693 -0.000137 -0.000137 -0.023530 7 8 9 1 C 0.237524 0.318249 0.353296 2 C 0.237914 0.007679 0.003693 3 C -0.044556 0.007680 0.003693 4 H -0.035680 0.000129 -0.000137 5 H 0.002361 0.000129 -0.000137 6 O -0.047799 -0.043486 -0.023530 7 O 8.193963 -0.043484 -0.023530 8 H -0.043484 0.652775 -0.038345 9 H -0.023530 -0.038345 0.555255 Mulliken charges: 1 1 C 0.177952 2 C 0.065232 3 C 0.065251 4 H 0.168286 5 H 0.168286 6 O -0.476710 7 O -0.476712 8 H 0.138673 9 H 0.169743 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.486368 2 C 0.233518 3 C 0.233537 6 O -0.476710 7 O -0.476712 Electronic spatial extent (au): = 309.5167 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4890 Y= 0.0001 Z= 1.0325 Tot= 1.1425 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.4893 YY= -31.1119 ZZ= -29.8152 XY= 0.0000 XZ= 0.0464 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3162 YY= -3.3064 ZZ= -2.0098 XY= 0.0000 XZ= 0.0464 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.9941 YYY= 0.0002 ZZZ= -1.0167 XYY= -7.3211 XXY= 0.0000 XXZ= -0.5377 XZZ= 3.0748 YZZ= 0.0000 YYZ= 0.6310 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5126 YYYY= -159.6698 ZZZZ= -41.3148 XXXY= 0.0001 XXXZ= -6.0610 YYYX= -0.0001 YYYZ= -0.0002 ZZZX= 1.0386 ZZZY= 0.0000 XXYY= -48.6053 XXZZ= -38.7738 YYZZ= -34.4656 XXYZ= -0.0003 YYXZ= -0.3597 ZZXY= 0.0000 N-N= 1.718660460498D+02 E-N=-9.684247236772D+02 KE= 2.641084570696D+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 -0.020339808 0.000002908 0.022497057 2 6 0.032256264 -0.010008482 0.010285347 3 6 0.032256325 0.010009744 0.010277714 4 1 -0.006910796 -0.001064640 -0.001479750 5 1 -0.006912390 0.001063572 -0.001481801 6 8 0.009684446 0.035292672 -0.028842387 7 8 0.009684644 -0.035295891 -0.028850441 8 1 -0.005074896 -0.000000771 0.051057434 9 1 -0.044643790 0.000000888 -0.033463173 ------------------------------------------------------------------- Cartesian Forces: Max 0.051057434 RMS 0.022446141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055738139 RMS 0.018722916 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 --- 0.00962 0.01865 0.02271 0.02582 0.08295 Eigenvalues --- 0.10092 0.10372 0.10615 0.15932 0.15955 Eigenvalues --- 0.21516 0.22861 0.24276 0.25022 0.29833 Eigenvalues --- 0.29912 0.36870 0.36870 0.37237 0.39609 Eigenvalues --- 0.53137 RFO step: Lambda=-4.17799935D-02 EMin= 9.62146760D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.837 Iteration 1 RMS(Cart)= 0.05838316 RMS(Int)= 0.00124490 Iteration 2 RMS(Cart)= 0.00098521 RMS(Int)= 0.00052287 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00052287 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85829 -0.04660 0.00000 -0.11116 -0.11074 2.74756 R2 2.85831 -0.04661 0.00000 -0.11117 -0.11075 2.74756 R3 2.27787 -0.05127 0.00000 -0.15083 -0.15083 2.12704 R4 2.25854 -0.05574 0.00000 -0.15979 -0.15979 2.09875 R5 2.54262 -0.01911 0.00000 -0.02615 -0.02669 2.51593 R6 2.02743 0.00409 0.00000 0.00834 0.00834 2.03577 R7 2.71509 -0.02783 0.00000 -0.05248 -0.05267 2.66242 R8 2.02742 0.00409 0.00000 0.00834 0.00834 2.03577 R9 2.71507 -0.02782 0.00000 -0.05248 -0.05266 2.66240 A1 1.76162 0.01969 0.00000 0.07658 0.07696 1.83858 A2 1.92005 -0.00502 0.00000 -0.02259 -0.02290 1.89715 A3 1.90619 -0.00223 0.00000 0.00326 0.00231 1.90850 A4 1.92004 -0.00502 0.00000 -0.02259 -0.02290 1.89715 A5 1.90619 -0.00223 0.00000 0.00325 0.00230 1.90850 A6 2.03056 -0.00216 0.00000 -0.02370 -0.02407 2.00649 A7 2.38051 -0.00579 0.00000 -0.02627 -0.02579 2.35471 A8 1.92164 0.00043 0.00000 0.00590 0.00471 1.92635 A9 1.97777 0.00559 0.00000 0.02193 0.02246 2.00023 A10 2.38051 -0.00579 0.00000 -0.02627 -0.02579 2.35471 A11 1.92166 0.00043 0.00000 0.00590 0.00470 1.92636 A12 1.97775 0.00559 0.00000 0.02194 0.02247 2.00022 A13 1.77935 -0.00787 0.00000 -0.01703 -0.01728 1.76207 A14 1.77934 -0.00786 0.00000 -0.01702 -0.01727 1.76206 D1 0.62947 -0.00254 0.00000 -0.05258 -0.05351 0.57596 D2 -1.39833 -0.00472 0.00000 -0.05639 -0.05637 -1.45470 D3 2.63629 0.00346 0.00000 -0.01136 -0.01100 2.62529 D4 -0.62949 0.00254 0.00000 0.05259 0.05352 -0.57597 D5 1.39830 0.00473 0.00000 0.05640 0.05638 1.45468 D6 -2.63632 -0.00346 0.00000 0.01137 0.01101 -2.62531 D7 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D8 -3.04535 -0.00371 0.00000 -0.02469 -0.02422 -3.06957 D9 3.04528 0.00371 0.00000 0.02471 0.02425 3.06953 D10 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00003 D11 0.41052 -0.00664 0.00000 -0.05070 -0.05047 0.36005 D12 -2.80335 -0.00448 0.00000 -0.03485 -0.03429 -2.83764 D13 -0.41044 0.00664 0.00000 0.05065 0.05043 -0.36001 D14 2.80340 0.00447 0.00000 0.03483 0.03427 2.83767 Item Value Threshold Converged? Maximum Force 0.055738 0.000450 NO RMS Force 0.018723 0.000300 NO Maximum Displacement 0.196128 0.001800 NO RMS Displacement 0.058492 0.001200 NO Predicted change in Energy=-2.264995D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.143048 -0.000004 -0.186772 2 6 0 -0.961263 0.665689 -0.106172 3 6 0 -0.961267 -0.665681 -0.106155 4 1 0 -1.717623 1.426316 -0.205692 5 1 0 -1.717634 -1.426306 -0.205642 6 8 0 0.332414 -1.156136 0.159910 7 8 0 0.332425 1.156135 0.159918 8 1 0 1.314501 -0.000004 -1.299218 9 1 0 2.066753 -0.000009 0.429849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.208567 0.000000 3 C 2.208567 1.331371 0.000000 4 H 3.196590 1.077283 2.226754 0.000000 5 H 3.196591 2.226754 1.077282 2.852622 0.000000 6 O 1.453945 2.250211 1.408882 3.317435 2.099838 7 O 1.453947 1.408890 2.250211 2.099849 3.317435 8 H 1.125581 2.654356 2.654364 3.524764 3.524782 9 H 1.110608 3.146324 3.146319 4.093876 4.093868 6 7 8 9 6 O 0.000000 7 O 2.312271 0.000000 8 H 2.104802 2.104806 0.000000 9 H 2.101767 2.101767 1.885618 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 1.123599 0.000012 0.183659 2 6 0 -0.978254 -0.665695 0.053968 3 6 0 -0.978266 0.665675 0.053955 4 1 0 -1.736726 -1.426327 0.135807 5 1 0 -1.736754 1.426295 0.135764 6 8 0 0.321270 1.156139 -0.181845 7 8 0 0.321295 -1.156132 -0.181858 8 1 0 1.269043 0.000009 1.299803 9 1 0 2.061443 0.000024 -0.411236 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8929067 8.2961299 4.5569848 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 176.2642384952 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: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex2\optimization\jsheny3_ex2_dioxole_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.002232 -0.000007 Ang= 0.26 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=7023223. 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) = -267.106398514 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0095 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 -0.009193810 0.000001827 0.012073680 2 6 0.010418245 0.007210000 0.004742480 3 6 0.010416471 -0.007209444 0.004739614 4 1 -0.003983542 -0.002529298 -0.000411041 5 1 -0.003983900 0.002529417 -0.000412351 6 8 0.002722579 0.018915168 -0.012614662 7 8 0.002721179 -0.018917629 -0.012618794 8 1 0.001183429 0.000000005 0.014577690 9 1 -0.010300651 -0.000000046 -0.010076615 ------------------------------------------------------------------- Cartesian Forces: Max 0.018917629 RMS 0.008843337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016993845 RMS 0.006037156 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= -2.37D-02 DEPred=-2.26D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.33D-01 DXNew= 5.0454D-01 9.9812D-01 Trust test= 1.05D+00 RLast= 3.33D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00845 0.01852 0.02233 0.02560 0.07665 Eigenvalues --- 0.09789 0.11008 0.11263 0.15458 0.15961 Eigenvalues --- 0.21715 0.22358 0.24572 0.27045 0.27994 Eigenvalues --- 0.30073 0.36870 0.36874 0.37354 0.39053 Eigenvalues --- 0.53496 RFO step: Lambda=-1.77391170D-03 EMin= 8.44659595D-03 Quartic linear search produced a step of 0.35016. Iteration 1 RMS(Cart)= 0.04166748 RMS(Int)= 0.00158237 Iteration 2 RMS(Cart)= 0.00165331 RMS(Int)= 0.00061890 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00061890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74756 -0.01699 -0.03878 -0.01693 -0.05569 2.69187 R2 2.74756 -0.01699 -0.03878 -0.01693 -0.05570 2.69186 R3 2.12704 -0.01423 -0.05281 0.00352 -0.04929 2.07774 R4 2.09875 -0.01416 -0.05595 0.01031 -0.04564 2.05311 R5 2.51593 -0.00177 -0.00935 0.00777 -0.00159 2.51434 R6 2.03577 0.00105 0.00292 -0.00026 0.00266 2.03843 R7 2.66242 -0.00897 -0.01844 -0.00476 -0.02320 2.63921 R8 2.03577 0.00105 0.00292 -0.00027 0.00266 2.03843 R9 2.66240 -0.00897 -0.01844 -0.00475 -0.02319 2.63921 A1 1.83858 0.00294 0.02695 -0.00621 0.01930 1.85788 A2 1.89715 -0.00079 -0.00802 0.00625 -0.00176 1.89539 A3 1.90850 0.00109 0.00081 0.01021 0.01089 1.91939 A4 1.89715 -0.00079 -0.00802 0.00625 -0.00176 1.89539 A5 1.90850 0.00109 0.00081 0.01021 0.01089 1.91939 A6 2.00649 -0.00303 -0.00843 -0.02528 -0.03387 1.97262 A7 2.35471 -0.00319 -0.00903 -0.01963 -0.02807 2.32664 A8 1.92635 -0.00283 0.00165 -0.00836 -0.00798 1.91837 A9 2.00023 0.00606 0.00786 0.02775 0.03622 2.03645 A10 2.35471 -0.00319 -0.00903 -0.01963 -0.02808 2.32664 A11 1.92636 -0.00283 0.00165 -0.00836 -0.00798 1.91838 A12 2.00022 0.00606 0.00787 0.02775 0.03623 2.03645 A13 1.76207 0.00269 -0.00605 0.03835 0.03059 1.79266 A14 1.76206 0.00269 -0.00605 0.03836 0.03059 1.79266 D1 0.57596 -0.00261 -0.01874 -0.07223 -0.09176 0.48420 D2 -1.45470 -0.00284 -0.01974 -0.07924 -0.09888 -1.55358 D3 2.62529 0.00078 -0.00385 -0.05863 -0.06250 2.56279 D4 -0.57597 0.00261 0.01874 0.07223 0.09176 -0.48421 D5 1.45468 0.00284 0.01974 0.07924 0.09889 1.55357 D6 -2.62531 -0.00078 0.00386 0.05863 0.06251 -2.56280 D7 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D8 -3.06957 -0.00114 -0.00848 0.00334 -0.00490 -3.07448 D9 3.06953 0.00114 0.00849 -0.00333 0.00492 3.07445 D10 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 D11 0.36005 -0.00263 -0.01767 -0.04150 -0.05910 0.30095 D12 -2.83764 -0.00208 -0.01201 -0.04591 -0.05766 -2.89530 D13 -0.36001 0.00263 0.01766 0.04150 0.05908 -0.30093 D14 2.83767 0.00208 0.01200 0.04590 0.05765 2.89532 Item Value Threshold Converged? Maximum Force 0.016994 0.000450 NO RMS Force 0.006037 0.000300 NO Maximum Displacement 0.115809 0.001800 NO RMS Displacement 0.041583 0.001200 NO Predicted change in Energy=-3.897802D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.141531 -0.000004 -0.188065 2 6 0 -0.957372 0.665269 -0.103241 3 6 0 -0.957376 -0.665262 -0.103228 4 1 0 -1.739158 1.405147 -0.173675 5 1 0 -1.739169 -1.405135 -0.173638 6 8 0 0.339572 -1.140982 0.102031 7 8 0 0.339582 1.140980 0.102027 8 1 0 1.375784 -0.000008 -1.262316 9 1 0 2.027960 -0.000005 0.440132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.203446 0.000000 3 C 2.203447 1.330532 0.000000 4 H 3.205155 1.078688 2.214213 0.000000 5 H 3.205157 2.214212 1.078688 2.810281 0.000000 6 O 1.424474 2.233102 1.396609 3.298470 2.113513 7 O 1.424471 1.396612 2.233101 2.113516 3.298469 8 H 1.099495 2.688804 2.688808 3.586428 3.586438 9 H 1.086457 3.106453 3.106451 4.067233 4.067231 6 7 8 9 6 O 0.000000 7 O 2.281962 0.000000 8 H 2.058397 2.058398 0.000000 9 H 2.065622 2.065619 1.823092 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 1.121439 0.000006 0.147101 2 6 0 -0.976701 -0.665272 0.045164 3 6 0 -0.976709 0.665260 0.045158 4 1 0 -1.759033 -1.405152 0.109219 5 1 0 -1.759052 1.405130 0.109196 6 8 0 0.321869 1.140984 -0.149518 7 8 0 0.321884 -1.140978 -0.149525 8 1 0 1.346926 0.000006 1.223227 9 1 0 2.012960 0.000012 -0.473848 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9895212 8.5636108 4.6069888 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 178.0083557351 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: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex2\optimization\jsheny3_ex2_dioxole_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 -0.003176 0.000002 Ang= -0.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. 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) = -267.109801444 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007374519 -0.000000050 0.002595988 2 6 0.003427380 0.002927175 0.001514859 3 6 0.003426522 -0.002927248 0.001513810 4 1 -0.000541669 -0.000821132 0.000055262 5 1 -0.000541630 0.000821176 0.000054527 6 8 -0.002515147 -0.001206985 -0.002020527 7 8 -0.002515880 0.001207258 -0.002022042 8 1 0.003826810 -0.000000050 -0.002591273 9 1 0.002808134 -0.000000144 0.000899396 ------------------------------------------------------------------- Cartesian Forces: Max 0.007374519 RMS 0.002450022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003347074 RMS 0.001355669 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= -3.40D-03 DEPred=-3.90D-03 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 2.79D-01 DXNew= 8.4853D-01 8.3603D-01 Trust test= 8.73D-01 RLast= 2.79D-01 DXMaxT set to 8.36D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00727 0.01808 0.02197 0.02538 0.07511 Eigenvalues --- 0.09279 0.11197 0.11524 0.15159 0.15964 Eigenvalues --- 0.21941 0.23905 0.24617 0.27410 0.30230 Eigenvalues --- 0.33639 0.36870 0.36911 0.37525 0.38104 Eigenvalues --- 0.54288 RFO step: Lambda=-1.11539908D-03 EMin= 7.26995884D-03 Quartic linear search produced a step of 0.09276. Iteration 1 RMS(Cart)= 0.05047233 RMS(Int)= 0.00202696 Iteration 2 RMS(Cart)= 0.00207581 RMS(Int)= 0.00075202 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00075202 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69187 0.00088 -0.00517 0.01013 0.00464 2.69651 R2 2.69186 0.00088 -0.00517 0.01013 0.00465 2.69651 R3 2.07774 0.00335 -0.00457 0.01982 0.01524 2.09299 R4 2.05311 0.00281 -0.00423 0.01694 0.01270 2.06581 R5 2.51434 0.00184 -0.00015 0.00248 0.00272 2.51706 R6 2.03843 -0.00017 0.00025 -0.00077 -0.00053 2.03790 R7 2.63921 -0.00300 -0.00215 -0.00637 -0.00839 2.63083 R8 2.03843 -0.00017 0.00025 -0.00077 -0.00053 2.03790 R9 2.63921 -0.00300 -0.00215 -0.00637 -0.00839 2.63082 A1 1.85788 0.00123 0.00179 0.02300 0.02243 1.88031 A2 1.89539 0.00059 -0.00016 0.01117 0.01104 1.90643 A3 1.91939 -0.00009 0.00101 -0.00957 -0.00789 1.91151 A4 1.89539 0.00059 -0.00016 0.01117 0.01104 1.90643 A5 1.91939 -0.00009 0.00101 -0.00957 -0.00789 1.91151 A6 1.97262 -0.00201 -0.00314 -0.02298 -0.02617 1.94645 A7 2.32664 -0.00132 -0.00260 -0.00875 -0.01091 2.31573 A8 1.91837 0.00072 -0.00074 0.01111 0.00939 1.92776 A9 2.03645 0.00061 0.00336 -0.00160 0.00221 2.03865 A10 2.32664 -0.00132 -0.00260 -0.00875 -0.01091 2.31573 A11 1.91838 0.00072 -0.00074 0.01111 0.00939 1.92776 A12 2.03645 0.00061 0.00336 -0.00160 0.00221 2.03865 A13 1.79266 -0.00114 0.00284 0.00879 0.00929 1.80195 A14 1.79266 -0.00114 0.00284 0.00879 0.00929 1.80195 D1 0.48420 -0.00061 -0.00851 -0.10227 -0.11097 0.37323 D2 -1.55358 -0.00223 -0.00917 -0.13299 -0.14212 -1.69570 D3 2.56279 -0.00005 -0.00580 -0.10551 -0.11171 2.45108 D4 -0.48421 0.00061 0.00851 0.10229 0.11099 -0.37323 D5 1.55357 0.00223 0.00917 0.13301 0.14213 1.69570 D6 -2.56280 0.00005 0.00580 0.10552 0.11173 -2.45107 D7 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D8 -3.07448 -0.00019 -0.00045 -0.01480 -0.01518 -3.08966 D9 3.07445 0.00019 0.00046 0.01482 0.01521 3.08966 D10 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00001 D11 0.30095 -0.00053 -0.00548 -0.06390 -0.06943 0.23152 D12 -2.89530 -0.00046 -0.00535 -0.05224 -0.05753 -2.95283 D13 -0.30093 0.00053 0.00548 0.06386 0.06938 -0.23155 D14 2.89532 0.00046 0.00535 0.05222 0.05751 2.95283 Item Value Threshold Converged? Maximum Force 0.003347 0.000450 NO RMS Force 0.001356 0.000300 NO Maximum Displacement 0.182169 0.001800 NO RMS Displacement 0.050330 0.001200 NO Predicted change in Energy=-6.911369D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.140510 -0.000004 -0.203335 2 6 0 -0.964015 0.665990 -0.094115 3 6 0 -0.964018 -0.665982 -0.094112 4 1 0 -1.755873 1.397070 -0.132194 5 1 0 -1.755881 -1.397057 -0.132178 6 8 0 0.333876 -1.152457 0.036093 7 8 0 0.333886 1.152459 0.036070 8 1 0 1.472184 -0.000018 -1.260069 9 1 0 1.990684 0.000000 0.483866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.210091 0.000000 3 C 2.210089 1.331973 0.000000 4 H 3.216506 1.078409 2.210128 0.000000 5 H 3.216504 2.210128 1.078409 2.794126 0.000000 6 O 1.426931 2.237907 1.392171 3.300827 2.110742 7 O 1.426930 1.392173 2.237908 2.110744 3.300828 8 H 1.107562 2.781741 2.781734 3.693820 3.693814 9 H 1.093180 3.083480 3.083481 4.045742 4.045742 6 7 8 9 6 O 0.000000 7 O 2.304917 0.000000 8 H 2.074584 2.074585 0.000000 9 H 2.067286 2.067285 1.819382 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 1.127483 0.000002 0.111319 2 6 0 -0.978519 -0.665988 0.035731 3 6 0 -0.978520 0.665984 0.035739 4 1 0 -1.769669 -1.397066 0.086451 5 1 0 -1.769673 1.397060 0.086458 6 8 0 0.317129 1.152459 -0.115182 7 8 0 0.317135 -1.152458 -0.115177 8 1 0 1.475998 0.000008 1.162618 9 1 0 1.966570 0.000003 -0.589378 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9955283 8.5096392 4.5560260 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 177.6584332305 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: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex2\optimization\jsheny3_ex2_dioxole_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000000 -0.005444 0.000002 Ang= 0.62 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=7023223. 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) = -267.110386826 A.U. after 11 cycles NFock= 11 Conv=0.81D-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 0.003623952 -0.000000674 -0.000443124 2 6 0.000663668 -0.000373748 0.000274704 3 6 0.000662189 0.000374010 0.000276936 4 1 -0.000327369 -0.000280341 0.000083999 5 1 -0.000327470 0.000280399 0.000084047 6 8 -0.002273722 0.002485509 -0.000642788 7 8 -0.002275425 -0.002485363 -0.000641609 8 1 0.000004457 0.000000287 0.002059380 9 1 0.000249719 -0.000000079 -0.001051545 ------------------------------------------------------------------- Cartesian Forces: Max 0.003623952 RMS 0.001276018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002986391 RMS 0.000940924 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -5.85D-04 DEPred=-6.91D-04 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 3.31D-01 DXNew= 1.4060D+00 9.9248D-01 Trust test= 8.47D-01 RLast= 3.31D-01 DXMaxT set to 9.92D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00654 0.01787 0.02187 0.02530 0.07265 Eigenvalues --- 0.08393 0.11419 0.11747 0.14704 0.15979 Eigenvalues --- 0.22170 0.24553 0.26426 0.28855 0.30428 Eigenvalues --- 0.34180 0.36856 0.36870 0.37590 0.37799 Eigenvalues --- 0.55302 RFO step: Lambda=-1.84449779D-04 EMin= 6.54147612D-03 Quartic linear search produced a step of 0.08261. Iteration 1 RMS(Cart)= 0.01684333 RMS(Int)= 0.00022922 Iteration 2 RMS(Cart)= 0.00022235 RMS(Int)= 0.00013814 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69651 0.00009 0.00038 0.00060 0.00094 2.69745 R2 2.69651 0.00009 0.00038 0.00061 0.00095 2.69745 R3 2.09299 -0.00196 0.00126 -0.00794 -0.00668 2.08631 R4 2.06581 -0.00047 0.00105 -0.00113 -0.00008 2.06573 R5 2.51706 -0.00195 0.00022 -0.00415 -0.00387 2.51319 R6 2.03790 0.00005 -0.00004 0.00013 0.00009 2.03799 R7 2.63083 -0.00080 -0.00069 -0.00393 -0.00460 2.62623 R8 2.03790 0.00005 -0.00004 0.00013 0.00009 2.03799 R9 2.63082 -0.00080 -0.00069 -0.00392 -0.00459 2.62623 A1 1.88031 -0.00299 0.00185 -0.00951 -0.00807 1.87224 A2 1.90643 0.00059 0.00091 0.00270 0.00371 1.91014 A3 1.91151 0.00128 -0.00065 0.00712 0.00656 1.91807 A4 1.90643 0.00059 0.00091 0.00269 0.00371 1.91014 A5 1.91151 0.00128 -0.00065 0.00712 0.00656 1.91807 A6 1.94645 -0.00084 -0.00216 -0.01015 -0.01232 1.93413 A7 2.31573 -0.00022 -0.00090 -0.00354 -0.00436 2.31137 A8 1.92776 -0.00042 0.00078 -0.00147 -0.00087 1.92690 A9 2.03865 0.00064 0.00018 0.00495 0.00521 2.04387 A10 2.31573 -0.00022 -0.00090 -0.00354 -0.00436 2.31137 A11 1.92776 -0.00042 0.00078 -0.00147 -0.00087 1.92690 A12 2.03865 0.00064 0.00018 0.00495 0.00521 2.04387 A13 1.80195 0.00199 0.00077 0.01258 0.01295 1.81490 A14 1.80195 0.00199 0.00077 0.01258 0.01295 1.81490 D1 0.37323 -0.00059 -0.00917 -0.02853 -0.03763 0.33560 D2 -1.69570 0.00008 -0.01174 -0.02781 -0.03949 -1.73519 D3 2.45108 -0.00008 -0.00923 -0.02152 -0.03080 2.42028 D4 -0.37323 0.00059 0.00917 0.02851 0.03762 -0.33561 D5 1.69570 -0.00008 0.01174 0.02780 0.03948 1.73518 D6 -2.45107 0.00008 0.00923 0.02150 0.03078 -2.42029 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 -3.08966 0.00014 -0.00125 0.00133 0.00001 -3.08965 D9 3.08966 -0.00014 0.00126 -0.00136 -0.00003 3.08963 D10 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D11 0.23152 0.00009 -0.00574 -0.01574 -0.02163 0.20989 D12 -2.95283 -0.00005 -0.00475 -0.01711 -0.02195 -2.97478 D13 -0.23155 -0.00009 0.00573 0.01579 0.02168 -0.20987 D14 2.95283 0.00005 0.00475 0.01713 0.02196 2.97479 Item Value Threshold Converged? Maximum Force 0.002986 0.000450 NO RMS Force 0.000941 0.000300 NO Maximum Displacement 0.062089 0.001800 NO RMS Displacement 0.016773 0.001200 NO Predicted change in Energy=-9.020969D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.146304 -0.000004 -0.207326 2 6 0 -0.968556 0.664965 -0.093286 3 6 0 -0.968561 -0.664959 -0.093269 4 1 0 -1.764161 1.392617 -0.117848 5 1 0 -1.764173 -1.392604 -0.117813 6 8 0 0.329526 -1.149458 0.014460 7 8 0 0.329533 1.149456 0.014453 8 1 0 1.505040 -0.000008 -1.251443 9 1 0 1.986399 -0.000006 0.492099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.219870 0.000000 3 C 2.219871 1.329924 0.000000 4 H 3.227725 1.078456 2.206173 0.000000 5 H 3.227727 2.206173 1.078456 2.785221 0.000000 6 O 1.427431 2.233553 1.389740 3.295934 2.111917 7 O 1.427431 1.389739 2.233552 2.111915 3.295932 8 H 1.104026 2.811084 2.811091 3.729895 3.729906 9 H 1.093140 3.084902 3.084900 4.046991 4.046988 6 7 8 9 6 O 0.000000 7 O 2.298914 0.000000 8 H 2.074989 2.074988 0.000000 9 H 2.072343 2.072344 1.808769 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 1.135946 -0.000002 0.099170 2 6 0 -0.980966 -0.664961 0.033361 3 6 0 -0.980966 0.664963 0.033352 4 1 0 -1.775808 -1.392610 0.076046 5 1 0 -1.775809 1.392611 0.076028 6 8 0 0.314331 1.149457 -0.103933 7 8 0 0.314328 -1.149457 -0.103941 8 1 0 1.518388 -0.000006 1.134840 9 1 0 1.959881 0.000001 -0.619221 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9492726 8.5705319 4.5496767 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 177.7113193349 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: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex2\optimization\jsheny3_ex2_dioxole_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 -0.001735 0.000002 Ang= -0.20 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=7023223. 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) = -267.110470857 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000403300 0.000000085 -0.000122379 2 6 0.000135180 0.000087521 0.000089041 3 6 0.000135634 -0.000087819 0.000086800 4 1 0.000232906 0.000200298 0.000003895 5 1 0.000233153 -0.000200409 0.000003468 6 8 0.000009171 -0.000603656 -0.000102263 7 8 0.000010407 0.000603981 -0.000103756 8 1 -0.000087408 -0.000000204 -0.000178581 9 1 -0.000265742 0.000000203 0.000323774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000603981 RMS 0.000227680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000639931 RMS 0.000240714 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 3 4 5 DE= -8.40D-05 DEPred=-9.02D-05 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 1.6691D+00 3.0904D-01 Trust test= 9.32D-01 RLast= 1.03D-01 DXMaxT set to 9.92D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00491 0.01775 0.02187 0.02527 0.07320 Eigenvalues --- 0.08821 0.11378 0.11724 0.15258 0.15978 Eigenvalues --- 0.22233 0.24583 0.27142 0.30466 0.30955 Eigenvalues --- 0.35189 0.36837 0.36870 0.37414 0.37858 Eigenvalues --- 0.56788 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.09140322D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92096 0.07904 Iteration 1 RMS(Cart)= 0.00418536 RMS(Int)= 0.00001400 Iteration 2 RMS(Cart)= 0.00001580 RMS(Int)= 0.00000402 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69745 0.00005 -0.00007 0.00100 0.00093 2.69838 R2 2.69745 0.00005 -0.00007 0.00100 0.00093 2.69838 R3 2.08631 0.00014 0.00053 -0.00028 0.00025 2.08656 R4 2.06573 0.00000 0.00001 0.00050 0.00050 2.06624 R5 2.51319 0.00056 0.00031 0.00023 0.00054 2.51373 R6 2.03799 -0.00004 -0.00001 -0.00011 -0.00012 2.03787 R7 2.62623 -0.00025 0.00036 -0.00094 -0.00058 2.62565 R8 2.03799 -0.00004 -0.00001 -0.00011 -0.00012 2.03787 R9 2.62623 -0.00026 0.00036 -0.00094 -0.00058 2.62565 A1 1.87224 0.00064 0.00064 0.00102 0.00166 1.87390 A2 1.91014 -0.00015 -0.00029 0.00038 0.00008 1.91022 A3 1.91807 -0.00031 -0.00052 -0.00127 -0.00179 1.91627 A4 1.91014 -0.00015 -0.00029 0.00038 0.00008 1.91022 A5 1.91807 -0.00031 -0.00052 -0.00128 -0.00179 1.91627 A6 1.93413 0.00029 0.00097 0.00079 0.00176 1.93589 A7 2.31137 0.00024 0.00034 0.00110 0.00144 2.31282 A8 1.92690 0.00014 0.00007 0.00075 0.00082 1.92771 A9 2.04387 -0.00038 -0.00041 -0.00177 -0.00219 2.04168 A10 2.31137 0.00024 0.00034 0.00110 0.00144 2.31282 A11 1.92690 0.00014 0.00007 0.00074 0.00081 1.92771 A12 2.04387 -0.00038 -0.00041 -0.00178 -0.00219 2.04168 A13 1.81490 -0.00046 -0.00102 0.00130 0.00028 1.81518 A14 1.81490 -0.00046 -0.00102 0.00130 0.00028 1.81518 D1 0.33560 0.00003 0.00297 -0.01234 -0.00937 0.32623 D2 -1.73519 -0.00008 0.00312 -0.01359 -0.01047 -1.74566 D3 2.42028 -0.00014 0.00243 -0.01399 -0.01156 2.40872 D4 -0.33561 -0.00003 -0.00297 0.01236 0.00939 -0.32622 D5 1.73518 0.00008 -0.00312 0.01360 0.01049 1.74567 D6 -2.42029 0.00014 -0.00243 0.01401 0.01157 -2.40871 D7 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 -3.08965 -0.00004 0.00000 -0.00169 -0.00168 -3.09133 D9 3.08963 0.00004 0.00000 0.00171 0.00171 3.09134 D10 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00002 D11 0.20989 -0.00007 0.00171 -0.00766 -0.00593 0.20396 D12 -2.97478 -0.00002 0.00174 -0.00615 -0.00441 -2.97919 D13 -0.20987 0.00006 -0.00171 0.00761 0.00588 -0.20399 D14 2.97479 0.00002 -0.00174 0.00613 0.00439 2.97918 Item Value Threshold Converged? Maximum Force 0.000640 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.010908 0.001800 NO RMS Displacement 0.004186 0.001200 NO Predicted change in Energy=-5.643544D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.146166 -0.000005 -0.209049 2 6 0 -0.968929 0.665108 -0.092504 3 6 0 -0.968933 -0.665100 -0.092500 4 1 0 -1.763514 1.393865 -0.114424 5 1 0 -1.763523 -1.393852 -0.114413 6 8 0 0.328994 -1.150554 0.008735 7 8 0 0.329003 1.150555 0.008708 8 1 0 1.510812 -0.000019 -1.251257 9 1 0 1.981276 0.000001 0.496731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.220266 0.000000 3 C 2.220266 1.330209 0.000000 4 H 3.227702 1.078393 2.207074 0.000000 5 H 3.227701 2.207075 1.078393 2.787717 0.000000 6 O 1.427923 2.234162 1.389434 3.296638 2.110210 7 O 1.427922 1.389435 2.234163 2.110210 3.296639 8 H 1.104158 2.816775 2.816769 3.735842 3.735834 9 H 1.093405 3.081116 3.081118 4.042254 4.042257 6 7 8 9 6 O 0.000000 7 O 2.301109 0.000000 8 H 2.075573 2.075574 0.000000 9 H 2.071703 2.071702 1.810193 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 1.136306 0.000003 0.096481 2 6 0 -0.981029 -0.665106 0.032406 3 6 0 -0.981031 0.665103 0.032415 4 1 0 -1.774828 -1.393862 0.074014 5 1 0 -1.774832 1.393855 0.074028 6 8 0 0.313987 1.150555 -0.100965 7 8 0 0.313993 -1.150554 -0.100959 8 1 0 1.526681 0.000008 1.129327 9 1 0 1.953661 0.000002 -0.629788 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9535396 8.5610164 4.5459055 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 177.6790646950 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: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex2\optimization\jsheny3_ex2_dioxole_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000402 -0.000002 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=7023223. 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) = -267.110478008 A.U. after 9 cycles NFock= 9 Conv=0.53D-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 -0.000033267 -0.000000424 0.000100620 2 6 -0.000036909 -0.000118386 0.000037735 3 6 -0.000037382 0.000118672 0.000039925 4 1 0.000049833 0.000069489 -0.000000663 5 1 0.000049749 -0.000069414 -0.000000363 6 8 0.000097866 -0.000068473 -0.000108556 7 8 0.000096739 0.000068465 -0.000107176 8 1 -0.000063230 0.000000213 0.000053120 9 1 -0.000123397 -0.000000143 -0.000014642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123397 RMS 0.000070332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132695 RMS 0.000053774 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 3 4 5 6 DE= -7.15D-06 DEPred=-5.64D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-02 DXNew= 1.6691D+00 8.5274D-02 Trust test= 1.27D+00 RLast= 2.84D-02 DXMaxT set to 9.92D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00356 0.01774 0.02183 0.02528 0.07418 Eigenvalues --- 0.08616 0.11388 0.11735 0.14566 0.15980 Eigenvalues --- 0.22248 0.24581 0.27170 0.30480 0.30615 Eigenvalues --- 0.33344 0.36837 0.36870 0.37879 0.38784 Eigenvalues --- 0.58038 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.01056502D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.46362 -0.41618 -0.04744 Iteration 1 RMS(Cart)= 0.00292915 RMS(Int)= 0.00001275 Iteration 2 RMS(Cart)= 0.00000777 RMS(Int)= 0.00001109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69838 -0.00008 0.00048 -0.00027 0.00020 2.69858 R2 2.69838 -0.00008 0.00048 -0.00027 0.00020 2.69858 R3 2.08656 -0.00007 -0.00020 -0.00007 -0.00027 2.08628 R4 2.06624 -0.00010 0.00023 -0.00027 -0.00004 2.06619 R5 2.51373 0.00002 0.00007 -0.00014 -0.00007 2.51366 R6 2.03787 0.00001 -0.00005 0.00006 0.00001 2.03788 R7 2.62565 0.00001 -0.00048 0.00038 -0.00011 2.62554 R8 2.03787 0.00001 -0.00005 0.00006 0.00001 2.03788 R9 2.62565 0.00001 -0.00049 0.00038 -0.00010 2.62555 A1 1.87390 0.00013 0.00039 0.00036 0.00072 1.87461 A2 1.91022 -0.00005 0.00021 -0.00041 -0.00018 1.91004 A3 1.91627 -0.00004 -0.00052 0.00025 -0.00026 1.91601 A4 1.91022 -0.00006 0.00021 -0.00041 -0.00019 1.91003 A5 1.91627 -0.00004 -0.00052 0.00025 -0.00026 1.91601 A6 1.93589 0.00006 0.00023 -0.00003 0.00020 1.93609 A7 2.31282 0.00008 0.00046 0.00019 0.00066 2.31348 A8 1.92771 0.00001 0.00034 0.00000 0.00033 1.92804 A9 2.04168 -0.00009 -0.00077 -0.00018 -0.00094 2.04074 A10 2.31282 0.00008 0.00046 0.00019 0.00066 2.31348 A11 1.92771 0.00001 0.00034 0.00001 0.00033 1.92804 A12 2.04168 -0.00009 -0.00077 -0.00018 -0.00094 2.04074 A13 1.81518 -0.00007 0.00074 0.00011 0.00082 1.81600 A14 1.81518 -0.00007 0.00074 0.00010 0.00082 1.81600 D1 0.32623 -0.00003 -0.00613 -0.00144 -0.00756 0.31866 D2 -1.74566 -0.00001 -0.00673 -0.00093 -0.00765 -1.75331 D3 2.40872 -0.00002 -0.00682 -0.00078 -0.00760 2.40112 D4 -0.32622 0.00003 0.00614 0.00140 0.00753 -0.31868 D5 1.74567 0.00001 0.00673 0.00089 0.00762 1.75329 D6 -2.40871 0.00002 0.00683 0.00075 0.00758 -2.40113 D7 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 D8 -3.09133 -0.00002 -0.00078 -0.00052 -0.00131 -3.09264 D9 3.09134 0.00002 0.00079 0.00047 0.00127 3.09261 D10 0.00002 0.00000 0.00001 -0.00007 -0.00005 -0.00004 D11 0.20396 -0.00004 -0.00378 -0.00087 -0.00465 0.19931 D12 -2.97919 -0.00002 -0.00308 -0.00048 -0.00357 -2.98276 D13 -0.20399 0.00004 0.00375 0.00097 0.00473 -0.19925 D14 2.97918 0.00002 0.00308 0.00052 0.00360 2.98278 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.008434 0.001800 NO RMS Displacement 0.002929 0.001200 NO Predicted change in Energy=-9.887019D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.146383 -0.000004 -0.209901 2 6 0 -0.969427 0.665088 -0.091993 3 6 0 -0.969433 -0.665082 -0.091968 4 1 0 -1.763584 1.394376 -0.111967 5 1 0 -1.763596 -1.394362 -0.111922 6 8 0 0.328654 -1.150945 0.004386 7 8 0 0.328660 1.150940 0.004389 8 1 0 1.515276 -0.000002 -1.250461 9 1 0 1.978419 -0.000010 0.499464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221014 0.000000 3 C 2.221016 1.330170 0.000000 4 H 3.228280 1.078399 2.207361 0.000000 5 H 3.228283 2.207360 1.078399 2.788738 0.000000 6 O 1.428028 2.234341 1.389380 3.296916 2.109571 7 O 1.428028 1.389379 2.234338 2.109570 3.296913 8 H 1.104014 2.821018 2.821030 3.740505 3.740523 9 H 1.093381 3.079282 3.079277 4.039894 4.039888 6 7 8 9 6 O 0.000000 7 O 2.301885 0.000000 8 H 2.075423 2.075421 0.000000 9 H 2.071589 2.071591 1.810177 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 1.136863 -0.000005 0.094198 2 6 0 -0.981312 -0.665082 0.031674 3 6 0 -0.981309 0.665088 0.031656 4 1 0 -1.774680 -1.394363 0.072412 5 1 0 -1.774673 1.394375 0.072380 6 8 0 0.313817 1.150942 -0.098619 7 8 0 0.313806 -1.150943 -0.098634 8 1 0 1.532849 -0.000015 1.124753 9 1 0 1.950059 -0.000003 -0.636689 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9526702 8.5598868 4.5434799 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 177.6645135906 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: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex2\optimization\jsheny3_ex2_dioxole_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000277 0.000003 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=7023223. 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) = -267.110479109 A.U. after 9 cycles NFock= 9 Conv=0.23D-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 -0.000043664 0.000000679 -0.000027007 2 6 -0.000028414 -0.000060654 0.000005020 3 6 -0.000027371 0.000060041 0.000000332 4 1 0.000003916 0.000005121 0.000001518 5 1 0.000004146 -0.000005306 0.000000794 6 8 0.000047594 0.000022212 -0.000003343 7 8 0.000050021 -0.000021993 -0.000006362 8 1 0.000009158 -0.000000439 0.000041878 9 1 -0.000015385 0.000000339 -0.000012830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060654 RMS 0.000026962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046778 RMS 0.000015877 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 3 4 5 6 7 DE= -1.10D-06 DEPred=-9.89D-07 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 1.6691D+00 6.1780D-02 Trust test= 1.11D+00 RLast= 2.06D-02 DXMaxT set to 9.92D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00299 0.01773 0.02185 0.02528 0.07492 Eigenvalues --- 0.08565 0.11393 0.11742 0.14221 0.15981 Eigenvalues --- 0.22260 0.24554 0.27259 0.30086 0.30490 Eigenvalues --- 0.32613 0.36870 0.36871 0.37893 0.38682 Eigenvalues --- 0.57812 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.88586355D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11034 -0.09617 -0.00628 -0.00789 Iteration 1 RMS(Cart)= 0.00060833 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69858 -0.00004 0.00004 -0.00012 -0.00008 2.69851 R2 2.69858 -0.00004 0.00004 -0.00012 -0.00008 2.69851 R3 2.08628 -0.00004 -0.00008 -0.00007 -0.00015 2.08613 R4 2.06619 -0.00002 0.00000 -0.00002 -0.00002 2.06617 R5 2.51366 -0.00005 -0.00003 -0.00007 -0.00010 2.51356 R6 2.03788 0.00000 0.00000 0.00000 0.00000 2.03788 R7 2.62554 0.00003 -0.00006 0.00007 0.00002 2.62556 R8 2.03788 0.00000 0.00000 0.00000 0.00000 2.03788 R9 2.62555 0.00002 -0.00006 0.00007 0.00001 2.62556 A1 1.87461 0.00000 0.00004 0.00005 0.00009 1.87470 A2 1.91004 0.00001 0.00001 0.00018 0.00019 1.91023 A3 1.91601 0.00000 0.00000 -0.00012 -0.00012 1.91589 A4 1.91003 0.00001 0.00001 0.00019 0.00020 1.91023 A5 1.91601 -0.00001 0.00000 -0.00013 -0.00013 1.91588 A6 1.93609 -0.00001 -0.00005 -0.00016 -0.00021 1.93588 A7 2.31348 0.00001 0.00006 0.00001 0.00007 2.31355 A8 1.92804 -0.00001 0.00004 -0.00001 0.00002 1.92806 A9 2.04074 0.00000 -0.00009 0.00000 -0.00009 2.04065 A10 2.31348 0.00001 0.00006 0.00002 0.00008 2.31355 A11 1.92804 -0.00001 0.00004 -0.00002 0.00002 1.92806 A12 2.04074 0.00000 -0.00009 0.00000 -0.00009 2.04065 A13 1.81600 0.00000 0.00020 -0.00001 0.00019 1.81618 A14 1.81600 0.00000 0.00020 0.00000 0.00019 1.81619 D1 0.31866 0.00000 -0.00126 0.00000 -0.00126 0.31740 D2 -1.75331 -0.00001 -0.00130 -0.00035 -0.00165 -1.75496 D3 2.40112 0.00000 -0.00125 -0.00019 -0.00143 2.39968 D4 -0.31868 0.00000 0.00126 0.00005 0.00131 -0.31737 D5 1.75329 0.00002 0.00130 0.00039 0.00169 1.75498 D6 -2.40113 0.00000 0.00124 0.00023 0.00148 -2.39966 D7 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D8 -3.09264 0.00000 -0.00017 0.00006 -0.00011 -3.09274 D9 3.09261 0.00000 0.00016 0.00001 0.00017 3.09278 D10 -0.00004 0.00000 -0.00001 0.00009 0.00008 0.00005 D11 0.19931 0.00000 -0.00077 -0.00009 -0.00086 0.19844 D12 -2.98276 0.00000 -0.00063 -0.00007 -0.00070 -2.98346 D13 -0.19925 0.00000 0.00078 -0.00005 0.00073 -0.19852 D14 2.98278 0.00000 0.00063 0.00002 0.00065 2.98343 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002076 0.001800 NO RMS Displacement 0.000608 0.001200 YES Predicted change in Energy=-4.177730D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.146396 -0.000005 -0.210159 2 6 0 -0.969548 0.665063 -0.091890 3 6 0 -0.969552 -0.665054 -0.091900 4 1 0 -1.763663 1.394407 -0.111413 5 1 0 -1.763669 -1.394395 -0.111425 6 8 0 0.328594 -1.150944 0.003597 7 8 0 0.328605 1.150949 0.003550 8 1 0 1.516374 -0.000030 -1.250249 9 1 0 1.977816 0.000008 0.499914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221153 0.000000 3 C 2.221150 1.330117 0.000000 4 H 3.228401 1.078398 2.207345 0.000000 5 H 3.228397 2.207346 1.078398 2.788802 0.000000 6 O 1.427988 2.234317 1.389386 3.296904 2.109518 7 O 1.427988 1.389387 2.234321 2.109520 3.296909 8 H 1.103934 2.822048 2.822031 3.741664 3.741638 9 H 1.093372 3.078878 3.078884 4.039398 4.039407 6 7 8 9 6 O 0.000000 7 O 2.301893 0.000000 8 H 2.075464 2.075467 0.000000 9 H 2.071461 2.071458 1.809972 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 1.136953 0.000007 0.093814 2 6 0 -0.981378 -0.665063 0.031541 3 6 0 -0.981383 0.665054 0.031566 4 1 0 -1.774698 -1.394408 0.072051 5 1 0 -1.774707 1.394394 0.072095 6 8 0 0.313783 1.150947 -0.098225 7 8 0 0.313797 -1.150946 -0.098205 8 1 0 1.534310 0.000021 1.123755 9 1 0 1.949303 0.000003 -0.637999 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9522255 8.5605576 4.5432078 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 177.6648939623 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: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex2\optimization\jsheny3_ex2_dioxole_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000062 -0.000005 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=7023223. 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) = -267.110479149 A.U. after 8 cycles NFock= 8 Conv=0.33D-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 -0.000006079 -0.000000928 0.000027717 2 6 -0.000016535 -0.000007211 -0.000002615 3 6 -0.000017860 0.000007998 0.000003816 4 1 0.000001409 0.000001205 -0.000001049 5 1 0.000001088 -0.000000936 -0.000000052 6 8 0.000015829 -0.000002591 -0.000011571 7 8 0.000012598 0.000002321 -0.000007431 8 1 -0.000001771 0.000000609 -0.000006861 9 1 0.000011322 -0.000000467 -0.000001954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027717 RMS 0.000009301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017256 RMS 0.000005268 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 3 4 5 6 7 8 DE= -3.93D-08 DEPred=-4.18D-08 R= 9.41D-01 Trust test= 9.41D-01 RLast= 3.96D-03 DXMaxT set to 9.92D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00267 0.01795 0.02183 0.02528 0.08435 Eigenvalues --- 0.08781 0.11395 0.11753 0.13707 0.15981 Eigenvalues --- 0.22263 0.24556 0.27091 0.30184 0.30495 Eigenvalues --- 0.32611 0.36807 0.36870 0.37144 0.37906 Eigenvalues --- 0.56202 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.85601 0.24756 -0.13987 0.03458 0.00172 Iteration 1 RMS(Cart)= 0.00007000 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69851 0.00000 0.00000 0.00000 0.00000 2.69850 R2 2.69851 0.00000 0.00000 0.00000 0.00000 2.69850 R3 2.08613 0.00001 0.00000 0.00002 0.00002 2.08615 R4 2.06617 0.00001 -0.00002 0.00005 0.00003 2.06621 R5 2.51356 0.00000 -0.00001 0.00000 -0.00001 2.51355 R6 2.03788 0.00000 0.00001 -0.00001 0.00000 2.03787 R7 2.62556 0.00002 0.00002 0.00002 0.00004 2.62560 R8 2.03788 0.00000 0.00001 -0.00001 0.00000 2.03787 R9 2.62556 0.00002 0.00002 0.00002 0.00004 2.62560 A1 1.87470 0.00000 0.00002 0.00001 0.00002 1.87472 A2 1.91023 0.00000 -0.00006 0.00001 -0.00004 1.91019 A3 1.91589 0.00001 0.00004 0.00001 0.00005 1.91594 A4 1.91023 -0.00001 -0.00006 0.00001 -0.00005 1.91018 A5 1.91588 0.00001 0.00005 0.00001 0.00005 1.91594 A6 1.93588 0.00000 0.00001 -0.00004 -0.00004 1.93584 A7 2.31355 0.00000 0.00001 0.00001 0.00002 2.31357 A8 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A9 2.04065 0.00000 -0.00001 -0.00001 -0.00002 2.04062 A10 2.31355 0.00000 0.00001 0.00001 0.00002 2.31357 A11 1.92806 0.00000 0.00000 0.00000 0.00001 1.92807 A12 2.04065 0.00000 -0.00001 -0.00001 -0.00002 2.04063 A13 1.81618 0.00000 0.00003 0.00001 0.00003 1.81622 A14 1.81619 0.00000 0.00002 0.00000 0.00003 1.81621 D1 0.31740 -0.00001 -0.00020 -0.00006 -0.00026 0.31714 D2 -1.75496 0.00000 -0.00011 -0.00008 -0.00019 -1.75515 D3 2.39968 0.00000 -0.00011 -0.00004 -0.00015 2.39953 D4 -0.31737 0.00001 0.00019 0.00003 0.00021 -0.31716 D5 1.75498 0.00000 0.00010 0.00005 0.00015 1.75513 D6 -2.39966 -0.00001 0.00010 0.00001 0.00011 -2.39955 D7 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 D8 -3.09274 0.00000 -0.00006 -0.00003 -0.00009 -3.09283 D9 3.09278 0.00000 0.00004 -0.00002 0.00002 3.09281 D10 0.00005 0.00000 -0.00002 -0.00006 -0.00008 -0.00003 D11 0.19844 0.00000 -0.00011 0.00002 -0.00008 0.19836 D12 -2.98346 0.00000 -0.00007 -0.00001 -0.00008 -2.98354 D13 -0.19852 0.00001 0.00013 0.00008 0.00021 -0.19831 D14 2.98343 0.00000 0.00008 0.00004 0.00012 2.98355 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000259 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-3.455425D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.428 -DE/DX = 0.0 ! ! R2 R(1,7) 1.428 -DE/DX = 0.0 ! ! R3 R(1,8) 1.1039 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3301 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0784 -DE/DX = 0.0 ! ! R7 R(2,7) 1.3894 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0784 -DE/DX = 0.0 ! ! R9 R(3,6) 1.3894 -DE/DX = 0.0 ! ! A1 A(6,1,7) 107.4123 -DE/DX = 0.0 ! ! A2 A(6,1,8) 109.448 -DE/DX = 0.0 ! ! A3 A(6,1,9) 109.7723 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.4482 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.7721 -DE/DX = 0.0 ! ! A6 A(8,1,9) 110.9175 -DE/DX = 0.0 ! ! A7 A(3,2,4) 132.5567 -DE/DX = 0.0 ! ! A8 A(3,2,7) 110.4699 -DE/DX = 0.0 ! ! A9 A(4,2,7) 116.9206 -DE/DX = 0.0 ! ! A10 A(2,3,5) 132.5568 -DE/DX = 0.0 ! ! A11 A(2,3,6) 110.4697 -DE/DX = 0.0 ! ! A12 A(5,3,6) 116.9205 -DE/DX = 0.0 ! ! A13 A(1,6,3) 104.0596 -DE/DX = 0.0 ! ! A14 A(1,7,2) 104.0598 -DE/DX = 0.0 ! ! D1 D(7,1,6,3) 18.1856 -DE/DX = 0.0 ! ! D2 D(8,1,6,3) -100.5518 -DE/DX = 0.0 ! ! D3 D(9,1,6,3) 137.4916 -DE/DX = 0.0 ! ! D4 D(6,1,7,2) -18.1841 -DE/DX = 0.0 ! ! D5 D(8,1,7,2) 100.5532 -DE/DX = 0.0 ! ! D6 D(9,1,7,2) -137.4902 -DE/DX = 0.0 ! ! D7 D(4,2,3,5) -0.0006 -DE/DX = 0.0 ! ! D8 D(4,2,3,6) -177.2012 -DE/DX = 0.0 ! ! D9 D(7,2,3,5) 177.2034 -DE/DX = 0.0 ! ! D10 D(7,2,3,6) 0.0028 -DE/DX = 0.0 ! ! D11 D(3,2,7,1) 11.37 -DE/DX = 0.0 ! ! D12 D(4,2,7,1) -170.9396 -DE/DX = 0.0 ! ! D13 D(2,3,6,1) -11.3743 -DE/DX = 0.0 ! ! D14 D(5,3,6,1) 170.9381 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.146396 -0.000005 -0.210159 2 6 0 -0.969548 0.665063 -0.091890 3 6 0 -0.969552 -0.665054 -0.091900 4 1 0 -1.763663 1.394407 -0.111413 5 1 0 -1.763669 -1.394395 -0.111425 6 8 0 0.328594 -1.150944 0.003597 7 8 0 0.328605 1.150949 0.003550 8 1 0 1.516374 -0.000030 -1.250249 9 1 0 1.977816 0.000008 0.499914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221153 0.000000 3 C 2.221150 1.330117 0.000000 4 H 3.228401 1.078398 2.207345 0.000000 5 H 3.228397 2.207346 1.078398 2.788802 0.000000 6 O 1.427988 2.234317 1.389386 3.296904 2.109518 7 O 1.427988 1.389387 2.234321 2.109520 3.296909 8 H 1.103934 2.822048 2.822031 3.741664 3.741638 9 H 1.093372 3.078878 3.078884 4.039398 4.039407 6 7 8 9 6 O 0.000000 7 O 2.301893 0.000000 8 H 2.075464 2.075467 0.000000 9 H 2.071461 2.071458 1.809972 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 1.136953 0.000007 0.093814 2 6 0 -0.981378 -0.665063 0.031541 3 6 0 -0.981383 0.665054 0.031566 4 1 0 -1.774698 -1.394408 0.072051 5 1 0 -1.774707 1.394394 0.072095 6 8 0 0.313783 1.150947 -0.098225 7 8 0 0.313797 -1.150946 -0.098205 8 1 0 1.534310 0.000021 1.123755 9 1 0 1.949303 0.000003 -0.637999 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9522255 8.5605576 4.5432078 ********************************************************************** 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 -- -19.17676 -19.17676 -10.29283 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10933 -1.01366 -0.76948 -0.65007 -0.61312 Alpha occ. eigenvalues -- -0.53938 -0.50518 -0.45207 -0.44142 -0.38871 Alpha occ. eigenvalues -- -0.36715 -0.35247 -0.33770 -0.19593 Alpha virt. eigenvalues -- 0.03795 0.11562 0.11925 0.13058 0.14114 Alpha virt. eigenvalues -- 0.16653 0.16678 0.19471 0.32418 0.39148 Alpha virt. eigenvalues -- 0.48286 0.51816 0.53322 0.54519 0.58044 Alpha virt. eigenvalues -- 0.60432 0.62294 0.66866 0.72948 0.80967 Alpha virt. eigenvalues -- 0.82784 0.83254 0.86842 0.89892 0.96007 Alpha virt. eigenvalues -- 1.00702 1.03436 1.05748 1.05964 1.15364 Alpha virt. eigenvalues -- 1.21344 1.28707 1.39389 1.44129 1.45438 Alpha virt. eigenvalues -- 1.51822 1.57129 1.68539 1.71643 1.86119 Alpha virt. eigenvalues -- 1.91132 1.93718 1.97941 1.99322 2.06407 Alpha virt. eigenvalues -- 2.14241 2.18737 2.24270 2.26751 2.37799 Alpha virt. eigenvalues -- 2.42048 2.52265 2.55134 2.68955 2.71579 Alpha virt. eigenvalues -- 2.72856 2.86866 2.90454 3.10264 3.91134 Alpha virt. eigenvalues -- 4.02927 4.14598 4.29394 4.33729 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655115 -0.060703 -0.060702 0.006379 0.006379 0.264421 2 C -0.060703 4.824608 0.629365 0.372553 -0.041801 -0.046104 3 C -0.060702 0.629365 4.824612 -0.041801 0.372554 0.249820 4 H 0.006379 0.372553 -0.041801 0.529482 0.000925 0.002674 5 H 0.006379 -0.041801 0.372554 0.000925 0.529482 -0.034818 6 O 0.264421 -0.046104 0.249820 0.002674 -0.034818 8.165781 7 O 0.264418 0.249821 -0.046103 -0.034818 0.002674 -0.042690 8 H 0.352118 0.007492 0.007491 -0.000051 -0.000051 -0.054129 9 H 0.370655 0.004577 0.004578 -0.000198 -0.000197 -0.032265 7 8 9 1 C 0.264418 0.352118 0.370655 2 C 0.249821 0.007492 0.004577 3 C -0.046103 0.007491 0.004578 4 H -0.034818 -0.000051 -0.000198 5 H 0.002674 -0.000051 -0.000197 6 O -0.042690 -0.054129 -0.032265 7 O 8.165784 -0.054131 -0.032265 8 H -0.054131 0.673672 -0.067021 9 H -0.032265 -0.067021 0.593374 Mulliken charges: 1 1 C 0.201920 2 C 0.060192 3 C 0.060186 4 H 0.164855 5 H 0.164854 6 O -0.472689 7 O -0.472691 8 H 0.134611 9 H 0.158762 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495293 2 C 0.225047 3 C 0.225040 6 O -0.472689 7 O -0.472691 Electronic spatial extent (au): = 296.4278 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5945 Y= 0.0000 Z= 0.3876 Tot= 0.7097 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0484 YY= -30.8551 ZZ= -29.5570 XY= 0.0001 XZ= -0.1000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7718 YY= -3.0349 ZZ= -1.7368 XY= 0.0001 XZ= -0.1000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1010 YYY= -0.0001 ZZZ= -0.8351 XYY= -6.3063 XXY= 0.0000 XXZ= -0.3974 XZZ= 3.2719 YZZ= 0.0000 YYZ= 0.3638 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6523 YYYY= -155.0374 ZZZZ= -35.1750 XXXY= -0.0001 XXXZ= -3.0409 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= 0.1112 ZZZY= 0.0000 XXYY= -46.7616 XXZZ= -36.6551 YYZZ= -32.2956 XXYZ= 0.0001 YYXZ= -0.0870 ZZXY= 0.0000 N-N= 1.776648939623D+02 E-N=-9.803355230402D+02 KE= 2.647884748034D+02 1|1| IMPERIAL COLLEGE-CHWS-118|FOpt|RB3LYP|6-31G(d)|C3H4O2|JS6815|19-N ov-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,1.1463955089,-0.0000049277,-0.210 1588656|C,-0.9695484783,0.6650630909,-0.091890233|C,-0.9695518711,-0.6 650537746,-0.0918998261|H,-1.763663006,1.3944071242,-0.1114132311|H,-1 .7636692423,-1.3943946201,-0.111424574|O,0.3285944266,-1.1509436019,0. 0035970725|O,0.3286051508,1.1509492775,0.0035504354|H,1.5163744477,-0. 0000304549,-1.250248619|H,1.9778160636,0.0000078866,0.499913841||Versi on=EM64W-G09RevD.01|State=1-A|HF=-267.1104791|RMSD=3.251e-009|RMSF=9.3 01e-006|Dipole=-0.2378592,-0.0000011,-0.1462721|Quadrupole=3.5482423,- 2.2564026,-1.2918396,-0.0000297,-0.0537283,0.000092|PG=C01 [X(C3H4O2)] ||@ IF YOU DON'T HAVE THE LAW - ARGUE THE FACTS. IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE. Job cpu time: 0 days 0 hours 3 minutes 51.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 19 18:10:25 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex2\optimization\jsheny3_ex2_dioxole_b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1463955089,-0.0000049277,-0.2101588656 C,0,-0.9695484783,0.6650630909,-0.091890233 C,0,-0.9695518711,-0.6650537746,-0.0918998261 H,0,-1.763663006,1.3944071242,-0.1114132311 H,0,-1.7636692423,-1.3943946201,-0.111424574 O,0,0.3285944266,-1.1509436019,0.0035970725 O,0,0.3286051508,1.1509492775,0.0035504354 H,0,1.5163744477,-0.0000304549,-1.250248619 H,0,1.9778160636,0.0000078866,0.499913841 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.428 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.428 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.1039 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.0934 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3301 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0784 calculate D2E/DX2 analytically ! ! R7 R(2,7) 1.3894 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0784 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.3894 calculate D2E/DX2 analytically ! ! A1 A(6,1,7) 107.4123 calculate D2E/DX2 analytically ! ! A2 A(6,1,8) 109.448 calculate D2E/DX2 analytically ! ! A3 A(6,1,9) 109.7723 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.4482 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.7721 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 110.9175 calculate D2E/DX2 analytically ! ! A7 A(3,2,4) 132.5567 calculate D2E/DX2 analytically ! ! A8 A(3,2,7) 110.4699 calculate D2E/DX2 analytically ! ! A9 A(4,2,7) 116.9206 calculate D2E/DX2 analytically ! ! A10 A(2,3,5) 132.5568 calculate D2E/DX2 analytically ! ! A11 A(2,3,6) 110.4697 calculate D2E/DX2 analytically ! ! A12 A(5,3,6) 116.9205 calculate D2E/DX2 analytically ! ! A13 A(1,6,3) 104.0596 calculate D2E/DX2 analytically ! ! A14 A(1,7,2) 104.0598 calculate D2E/DX2 analytically ! ! D1 D(7,1,6,3) 18.1856 calculate D2E/DX2 analytically ! ! D2 D(8,1,6,3) -100.5518 calculate D2E/DX2 analytically ! ! D3 D(9,1,6,3) 137.4916 calculate D2E/DX2 analytically ! ! D4 D(6,1,7,2) -18.1841 calculate D2E/DX2 analytically ! ! D5 D(8,1,7,2) 100.5532 calculate D2E/DX2 analytically ! ! D6 D(9,1,7,2) -137.4902 calculate D2E/DX2 analytically ! ! D7 D(4,2,3,5) -0.0006 calculate D2E/DX2 analytically ! ! D8 D(4,2,3,6) -177.2012 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,5) 177.2034 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,6) 0.0028 calculate D2E/DX2 analytically ! ! D11 D(3,2,7,1) 11.37 calculate D2E/DX2 analytically ! ! D12 D(4,2,7,1) -170.9396 calculate D2E/DX2 analytically ! ! D13 D(2,3,6,1) -11.3743 calculate D2E/DX2 analytically ! ! D14 D(5,3,6,1) 170.9381 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.146396 -0.000005 -0.210159 2 6 0 -0.969548 0.665063 -0.091890 3 6 0 -0.969552 -0.665054 -0.091900 4 1 0 -1.763663 1.394407 -0.111413 5 1 0 -1.763669 -1.394395 -0.111425 6 8 0 0.328594 -1.150944 0.003597 7 8 0 0.328605 1.150949 0.003550 8 1 0 1.516374 -0.000030 -1.250249 9 1 0 1.977816 0.000008 0.499914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221153 0.000000 3 C 2.221150 1.330117 0.000000 4 H 3.228401 1.078398 2.207345 0.000000 5 H 3.228397 2.207346 1.078398 2.788802 0.000000 6 O 1.427988 2.234317 1.389386 3.296904 2.109518 7 O 1.427988 1.389387 2.234321 2.109520 3.296909 8 H 1.103934 2.822048 2.822031 3.741664 3.741638 9 H 1.093372 3.078878 3.078884 4.039398 4.039407 6 7 8 9 6 O 0.000000 7 O 2.301893 0.000000 8 H 2.075464 2.075467 0.000000 9 H 2.071461 2.071458 1.809972 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 1.136953 0.000007 0.093814 2 6 0 -0.981378 -0.665063 0.031541 3 6 0 -0.981383 0.665054 0.031566 4 1 0 -1.774698 -1.394408 0.072051 5 1 0 -1.774707 1.394394 0.072095 6 8 0 0.313783 1.150947 -0.098225 7 8 0 0.313797 -1.150946 -0.098205 8 1 0 1.534310 0.000021 1.123755 9 1 0 1.949303 0.000003 -0.637999 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9522255 8.5605576 4.5432078 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 177.6648939623 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: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex2\optimization\jsheny3_ex2_dioxole_b3lyp.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=7023223. 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) = -267.110479149 A.U. after 1 cycles NFock= 1 Conv=0.61D-09 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=6983111. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.05D-15 3.33D-09 XBig12= 4.56D+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. 17 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= 3.75D-13 1.12D-07. 1 vectors produced by pass 7 Test12= 4.05D-15 3.33D-09 XBig12= 3.39D-16 4.02D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 156 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 -- -19.17676 -19.17676 -10.29283 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10933 -1.01366 -0.76948 -0.65007 -0.61312 Alpha occ. eigenvalues -- -0.53938 -0.50518 -0.45207 -0.44142 -0.38871 Alpha occ. eigenvalues -- -0.36715 -0.35247 -0.33770 -0.19593 Alpha virt. eigenvalues -- 0.03795 0.11562 0.11925 0.13058 0.14114 Alpha virt. eigenvalues -- 0.16653 0.16678 0.19471 0.32418 0.39148 Alpha virt. eigenvalues -- 0.48286 0.51816 0.53322 0.54519 0.58044 Alpha virt. eigenvalues -- 0.60432 0.62294 0.66866 0.72948 0.80967 Alpha virt. eigenvalues -- 0.82784 0.83254 0.86842 0.89892 0.96007 Alpha virt. eigenvalues -- 1.00702 1.03436 1.05748 1.05964 1.15364 Alpha virt. eigenvalues -- 1.21344 1.28707 1.39389 1.44129 1.45438 Alpha virt. eigenvalues -- 1.51822 1.57129 1.68539 1.71643 1.86119 Alpha virt. eigenvalues -- 1.91132 1.93718 1.97941 1.99322 2.06407 Alpha virt. eigenvalues -- 2.14241 2.18737 2.24270 2.26751 2.37799 Alpha virt. eigenvalues -- 2.42048 2.52265 2.55134 2.68955 2.71579 Alpha virt. eigenvalues -- 2.72856 2.86866 2.90454 3.10264 3.91134 Alpha virt. eigenvalues -- 4.02927 4.14598 4.29394 4.33729 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655115 -0.060703 -0.060702 0.006379 0.006379 0.264421 2 C -0.060703 4.824608 0.629365 0.372553 -0.041801 -0.046104 3 C -0.060702 0.629365 4.824612 -0.041801 0.372554 0.249820 4 H 0.006379 0.372553 -0.041801 0.529482 0.000925 0.002674 5 H 0.006379 -0.041801 0.372554 0.000925 0.529482 -0.034818 6 O 0.264421 -0.046104 0.249820 0.002674 -0.034818 8.165781 7 O 0.264418 0.249821 -0.046103 -0.034818 0.002674 -0.042690 8 H 0.352118 0.007492 0.007491 -0.000051 -0.000051 -0.054129 9 H 0.370655 0.004577 0.004578 -0.000198 -0.000197 -0.032265 7 8 9 1 C 0.264418 0.352118 0.370655 2 C 0.249821 0.007492 0.004577 3 C -0.046103 0.007491 0.004578 4 H -0.034818 -0.000051 -0.000198 5 H 0.002674 -0.000051 -0.000197 6 O -0.042690 -0.054129 -0.032265 7 O 8.165784 -0.054131 -0.032265 8 H -0.054131 0.673672 -0.067021 9 H -0.032265 -0.067021 0.593374 Mulliken charges: 1 1 C 0.201920 2 C 0.060192 3 C 0.060186 4 H 0.164855 5 H 0.164854 6 O -0.472689 7 O -0.472691 8 H 0.134611 9 H 0.158762 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495293 2 C 0.225047 3 C 0.225040 6 O -0.472689 7 O -0.472691 APT charges: 1 1 C 0.770014 2 C 0.237579 3 C 0.237572 4 H 0.082458 5 H 0.082458 6 O -0.633404 7 O -0.633407 8 H -0.097155 9 H -0.046115 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.626744 2 C 0.320037 3 C 0.320030 6 O -0.633404 7 O -0.633407 Electronic spatial extent (au): = 296.4278 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5945 Y= 0.0000 Z= 0.3876 Tot= 0.7097 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0484 YY= -30.8551 ZZ= -29.5570 XY= 0.0001 XZ= -0.1000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7718 YY= -3.0349 ZZ= -1.7368 XY= 0.0001 XZ= -0.1000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1010 YYY= -0.0001 ZZZ= -0.8351 XYY= -6.3063 XXY= 0.0000 XXZ= -0.3974 XZZ= 3.2719 YZZ= 0.0000 YYZ= 0.3638 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6523 YYYY= -155.0374 ZZZZ= -35.1750 XXXY= -0.0001 XXXZ= -3.0409 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= 0.1112 ZZZY= 0.0000 XXYY= -46.7616 XXZZ= -36.6551 YYZZ= -32.2956 XXYZ= 0.0001 YYXZ= -0.0870 ZZXY= 0.0000 N-N= 1.776648939623D+02 E-N=-9.803355230977D+02 KE= 2.647884748052D+02 Exact polarizability: 40.131 0.000 37.495 0.077 0.000 22.090 Approx polarizability: 51.836 0.000 68.278 -0.489 0.001 30.556 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 --- -0.0006 -0.0005 -0.0005 2.0018 4.9883 5.3057 Low frequencies --- 152.5089 509.6708 715.4869 Diagonal vibrational polarizability: 4.9483703 3.8899764 16.5937593 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 -- 152.5088 509.6708 715.4869 Red. masses -- 2.6201 4.5515 1.4441 Frc consts -- 0.0359 0.6966 0.4356 IR Inten -- 11.2995 0.1349 44.2211 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 0.03 0.00 0.21 0.03 -0.01 0.58 -0.02 -0.05 -0.69 5 1 0.03 0.00 0.21 -0.03 -0.01 -0.58 -0.02 0.05 -0.69 6 8 0.01 -0.02 -0.18 -0.01 0.03 0.18 0.00 -0.09 -0.02 7 8 0.01 0.02 -0.18 0.01 0.03 -0.18 0.00 0.09 -0.02 8 1 -0.55 0.00 0.37 0.00 -0.13 0.00 0.06 0.00 -0.01 9 1 0.25 0.00 0.54 0.00 0.03 0.00 0.04 0.00 -0.01 4 5 6 A A A Frequencies -- 724.7213 780.2642 885.4770 Red. masses -- 3.6430 1.2719 8.1841 Frc consts -- 1.1273 0.4562 3.7807 IR Inten -- 13.0457 0.2020 15.8587 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 -0.13 0.22 -0.53 0.06 -0.01 0.70 0.20 0.34 -0.16 5 1 -0.13 -0.22 -0.53 -0.06 -0.01 -0.70 -0.20 0.34 0.16 6 8 -0.01 0.26 0.00 -0.01 0.00 0.01 -0.28 -0.18 0.00 7 8 -0.01 -0.26 0.00 0.01 0.00 -0.01 0.28 -0.18 0.00 8 1 -0.34 0.00 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 9 1 -0.08 0.00 0.04 0.00 0.01 0.00 0.00 0.24 0.00 7 8 9 A A A Frequencies -- 943.9616 1008.9496 1023.8566 Red. masses -- 3.4684 4.6293 5.4000 Frc consts -- 1.8209 2.7765 3.3352 IR Inten -- 90.8645 15.8530 15.8856 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 -0.33 0.32 0.10 0.50 -0.16 0.01 -0.32 0.08 -0.01 5 1 0.33 0.32 -0.10 -0.50 -0.16 -0.01 -0.32 -0.08 -0.01 6 8 0.02 -0.19 0.04 0.19 -0.05 0.00 -0.01 0.17 -0.07 7 8 -0.02 -0.19 -0.04 -0.19 -0.05 0.00 -0.01 -0.17 -0.07 8 1 0.00 0.18 0.00 0.00 -0.38 0.00 0.49 0.00 0.08 9 1 0.00 0.58 0.00 0.00 -0.11 0.00 0.39 0.00 0.05 10 11 12 A A A Frequencies -- 1121.0595 1167.1984 1205.5509 Red. masses -- 1.7685 1.5616 2.3241 Frc consts -- 1.3095 1.2534 1.9901 IR Inten -- 34.1205 14.4493 171.2122 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 -0.31 0.54 0.03 0.13 -0.20 -0.03 0.50 -0.43 -0.04 5 1 -0.31 -0.54 0.03 0.13 0.20 -0.03 0.50 0.43 -0.04 6 8 -0.08 -0.04 -0.02 0.04 0.03 -0.05 -0.17 0.02 0.00 7 8 -0.08 0.04 -0.02 0.04 -0.03 -0.05 -0.17 -0.02 0.00 8 1 0.32 0.00 -0.01 0.58 0.00 -0.09 0.05 0.00 0.05 9 1 -0.19 0.00 -0.16 -0.59 0.00 -0.37 0.10 0.00 0.02 13 14 15 A A A Frequencies -- 1220.6243 1315.5725 1466.7211 Red. masses -- 1.0788 1.2804 1.3629 Frc consts -- 0.9470 1.3057 1.7275 IR Inten -- 0.7425 2.4713 8.3167 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 -0.06 0.10 0.00 0.40 -0.46 -0.04 -0.12 0.17 0.01 5 1 0.06 0.10 0.00 -0.40 -0.46 0.04 0.12 0.17 -0.01 6 8 -0.01 -0.01 0.03 0.02 -0.04 0.01 0.05 0.02 0.00 7 8 0.01 -0.01 -0.03 -0.02 -0.04 -0.01 -0.05 0.02 0.00 8 1 0.00 0.63 0.00 0.00 0.45 0.00 0.00 0.71 0.00 9 1 0.00 -0.76 0.00 0.00 0.16 0.00 0.00 0.62 0.00 16 17 18 A A A Frequencies -- 1567.4023 1702.6662 2973.9107 Red. masses -- 1.1056 5.8154 1.0725 Frc consts -- 1.6003 9.9332 5.5884 IR Inten -- 7.2713 29.6450 125.8280 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 -0.01 0.00 0.00 0.52 -0.04 -0.05 0.00 0.00 0.00 5 1 -0.01 0.00 0.00 0.52 0.04 -0.05 0.00 0.00 0.00 6 8 0.01 -0.01 0.00 0.03 0.04 -0.01 0.00 0.00 0.00 7 8 0.01 0.01 0.00 0.03 -0.04 -0.01 0.00 0.00 0.00 8 1 -0.65 0.00 0.27 -0.04 0.00 0.00 -0.33 0.00 -0.92 9 1 -0.45 0.00 -0.54 -0.07 0.00 -0.03 -0.11 0.00 0.13 19 20 21 A A A Frequencies -- 3115.3912 3300.8362 3326.2000 Red. masses -- 1.0977 1.0885 1.1130 Frc consts -- 6.2768 6.9877 7.2550 IR Inten -- 50.2882 1.4515 1.6069 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 0.01 0.00 0.00 0.52 0.48 -0.03 0.51 0.48 -0.03 5 1 0.01 0.00 0.00 -0.52 0.48 0.03 0.51 -0.48 -0.03 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.06 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 0.72 0.00 -0.67 0.00 0.00 0.00 -0.01 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 201.59693 210.82052 397.23941 X -0.00002 0.99999 0.00425 Y 1.00000 0.00002 0.00000 Z 0.00000 -0.00425 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42964 0.41084 0.21804 Rotational constants (GHZ): 8.95223 8.56056 4.54321 Zero-point vibrational energy 180803.8 (Joules/Mol) 43.21314 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 219.43 733.30 1029.42 1042.71 1122.62 (Kelvin) 1274.00 1358.15 1451.65 1473.10 1612.95 1679.34 1734.52 1756.20 1892.81 2110.28 2255.14 2449.75 4278.79 4482.35 4749.16 4785.65 Zero-point correction= 0.068865 (Hartree/Particle) Thermal correction to Energy= 0.073115 Thermal correction to Enthalpy= 0.074059 Thermal correction to Gibbs Free Energy= 0.041836 Sum of electronic and zero-point Energies= -267.041615 Sum of electronic and thermal Energies= -267.037364 Sum of electronic and thermal Enthalpies= -267.036420 Sum of electronic and thermal Free Energies= -267.068643 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.880 14.242 67.820 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 4.742 Vibration 1 0.619 1.900 2.641 Vibration 2 0.865 1.229 0.634 Q Log10(Q) Ln(Q) Total Bot 0.571392D-19 -19.243066 -44.308797 Total V=0 0.270612D+13 12.432347 28.626536 Vib (Bot) 0.511350D-31 -31.291282 -72.050839 Vib (Bot) 1 0.132859D+01 0.123390 0.284115 Vib (Bot) 2 0.319691D+00 -0.495270 -1.140400 Vib (V=0) 0.242176D+01 0.384131 0.884493 Vib (V=0) 1 0.191956D+01 0.283201 0.652094 Vib (V=0) 2 0.109347D+01 0.038805 0.089353 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465126D+05 4.667571 10.747479 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006085 -0.000000926 0.000027714 2 6 -0.000016532 -0.000007212 -0.000002615 3 6 -0.000017863 0.000008006 0.000003815 4 1 0.000001412 0.000001202 -0.000001049 5 1 0.000001089 -0.000000936 -0.000000051 6 8 0.000015830 -0.000002596 -0.000011570 7 8 0.000012591 0.000002323 -0.000007430 8 1 -0.000001770 0.000000608 -0.000006863 9 1 0.000011327 -0.000000467 -0.000001951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027714 RMS 0.000009301 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017258 RMS 0.000005268 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 0.01130 0.02190 0.03492 0.08372 Eigenvalues --- 0.09254 0.10351 0.10680 0.11507 0.12082 Eigenvalues --- 0.20763 0.26509 0.26677 0.29229 0.32177 Eigenvalues --- 0.34982 0.37905 0.38482 0.38966 0.42468 Eigenvalues --- 0.58838 Angle between quadratic step and forces= 60.80 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004271 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69851 0.00000 0.00000 -0.00001 -0.00001 2.69849 R2 2.69851 0.00000 0.00000 -0.00001 -0.00001 2.69849 R3 2.08613 0.00001 0.00000 0.00002 0.00002 2.08616 R4 2.06617 0.00001 0.00000 0.00003 0.00003 2.06620 R5 2.51356 0.00000 0.00000 -0.00001 -0.00001 2.51355 R6 2.03788 0.00000 0.00000 0.00000 0.00000 2.03787 R7 2.62556 0.00002 0.00000 0.00004 0.00004 2.62560 R8 2.03788 0.00000 0.00000 0.00000 0.00000 2.03787 R9 2.62556 0.00002 0.00000 0.00004 0.00004 2.62560 A1 1.87470 0.00000 0.00000 0.00002 0.00002 1.87472 A2 1.91023 0.00000 0.00000 -0.00004 -0.00004 1.91019 A3 1.91589 0.00001 0.00000 0.00005 0.00005 1.91594 A4 1.91023 -0.00001 0.00000 -0.00004 -0.00004 1.91019 A5 1.91588 0.00001 0.00000 0.00006 0.00006 1.91594 A6 1.93588 0.00000 0.00000 -0.00005 -0.00005 1.93583 A7 2.31355 0.00000 0.00000 0.00003 0.00003 2.31358 A8 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A9 2.04065 0.00000 0.00000 -0.00003 -0.00003 2.04062 A10 2.31355 0.00000 0.00000 0.00003 0.00003 2.31358 A11 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A12 2.04065 0.00000 0.00000 -0.00003 -0.00003 2.04062 A13 1.81618 0.00000 0.00000 0.00002 0.00002 1.81621 A14 1.81619 0.00000 0.00000 0.00002 0.00002 1.81621 D1 0.31740 -0.00001 0.00000 -0.00017 -0.00017 0.31723 D2 -1.75496 0.00000 0.00000 -0.00011 -0.00011 -1.75507 D3 2.39968 0.00000 0.00000 -0.00006 -0.00006 2.39962 D4 -0.31737 0.00001 0.00000 0.00015 0.00015 -0.31723 D5 1.75498 0.00000 0.00000 0.00008 0.00008 1.75507 D6 -2.39966 -0.00001 0.00000 0.00004 0.00004 -2.39962 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 -3.09274 0.00000 0.00000 -0.00006 -0.00006 -3.09281 D9 3.09278 0.00000 0.00000 0.00003 0.00003 3.09281 D10 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D11 0.19844 0.00000 0.00000 -0.00006 -0.00006 0.19838 D12 -2.98346 0.00000 0.00000 -0.00005 -0.00005 -2.98351 D13 -0.19852 0.00001 0.00000 0.00014 0.00014 -0.19838 D14 2.98343 0.00000 0.00000 0.00007 0.00007 2.98351 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000155 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-2.862308D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.428 -DE/DX = 0.0 ! ! R2 R(1,7) 1.428 -DE/DX = 0.0 ! ! R3 R(1,8) 1.1039 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3301 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0784 -DE/DX = 0.0 ! ! R7 R(2,7) 1.3894 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0784 -DE/DX = 0.0 ! ! R9 R(3,6) 1.3894 -DE/DX = 0.0 ! ! A1 A(6,1,7) 107.4123 -DE/DX = 0.0 ! ! A2 A(6,1,8) 109.448 -DE/DX = 0.0 ! ! A3 A(6,1,9) 109.7723 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.4482 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.7721 -DE/DX = 0.0 ! ! A6 A(8,1,9) 110.9175 -DE/DX = 0.0 ! ! A7 A(3,2,4) 132.5567 -DE/DX = 0.0 ! ! A8 A(3,2,7) 110.4699 -DE/DX = 0.0 ! ! A9 A(4,2,7) 116.9206 -DE/DX = 0.0 ! ! A10 A(2,3,5) 132.5568 -DE/DX = 0.0 ! ! A11 A(2,3,6) 110.4697 -DE/DX = 0.0 ! ! A12 A(5,3,6) 116.9205 -DE/DX = 0.0 ! ! A13 A(1,6,3) 104.0596 -DE/DX = 0.0 ! ! A14 A(1,7,2) 104.0598 -DE/DX = 0.0 ! ! D1 D(7,1,6,3) 18.1856 -DE/DX = 0.0 ! ! D2 D(8,1,6,3) -100.5518 -DE/DX = 0.0 ! ! D3 D(9,1,6,3) 137.4916 -DE/DX = 0.0 ! ! D4 D(6,1,7,2) -18.1841 -DE/DX = 0.0 ! ! D5 D(8,1,7,2) 100.5532 -DE/DX = 0.0 ! ! D6 D(9,1,7,2) -137.4902 -DE/DX = 0.0 ! ! D7 D(4,2,3,5) -0.0006 -DE/DX = 0.0 ! ! D8 D(4,2,3,6) -177.2012 -DE/DX = 0.0 ! ! D9 D(7,2,3,5) 177.2034 -DE/DX = 0.0 ! ! D10 D(7,2,3,6) 0.0028 -DE/DX = 0.0 ! ! D11 D(3,2,7,1) 11.37 -DE/DX = 0.0 ! ! D12 D(4,2,7,1) -170.9396 -DE/DX = 0.0 ! ! D13 D(2,3,6,1) -11.3743 -DE/DX = 0.0 ! ! D14 D(5,3,6,1) 170.9381 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-118|Freq|RB3LYP|6-31G(d)|C3H4O2|JS6815|19-N ov-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,1.1463955089,-0.0000049277,-0.21 01588656|C,-0.9695484783,0.6650630909,-0.091890233|C,-0.9695518711,-0. 6650537746,-0.0918998261|H,-1.763663006,1.3944071242,-0.1114132311|H,- 1.7636692423,-1.3943946201,-0.111424574|O,0.3285944266,-1.1509436019,0 .0035970725|O,0.3286051508,1.1509492775,0.0035504354|H,1.5163744477,-0 .0000304549,-1.250248619|H,1.9778160636,0.0000078866,0.499913841||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-267.1104791|RMSD=6.101e-010|RMSF=9. 301e-006|ZeroPoint=0.0688645|Thermal=0.0731148|Dipole=-0.2378593,-0.00 0001,-0.146272|DipoleDeriv=1.0349653,-0.0000054,-0.1503883,-0.0000083, 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A THEORETICAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON PURE COMPOUNDS. AN EXPERIMENTAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON IMPURE COMPOUNDS. Job cpu time: 0 days 0 hours 1 minutes 26.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 19 18:11:51 2017.