Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8100. 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 03-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815B3LYPmindioxole 4MO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 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=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=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=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.23606 -0.00495 0.05147 C -1.06397 0.9682 -0.03723 C -1.08705 -0.82577 0.01336 H 1.85577 0.16419 0.89474 H -1.87828 0.99844 0.00257 H -2.69266 -0.82493 0.03255 H 1.81094 0.02238 -0.88297 O 0.26318 -1.12086 -0.12743 O 0.34294 1.18625 0.01241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0601 estimate D2E/DX2 ! ! R2 R(1,7) 1.0975 estimate D2E/DX2 ! ! R3 R(1,8) 1.4912 estimate D2E/DX2 ! ! R4 R(1,9) 1.4893 estimate D2E/DX2 ! ! R5 R(2,3) 1.7948 estimate D2E/DX2 ! ! R6 R(2,5) 0.8158 estimate D2E/DX2 ! ! R7 R(2,9) 1.4246 estimate D2E/DX2 ! ! R8 R(3,6) 1.6057 estimate D2E/DX2 ! ! R9 R(3,8) 1.3893 estimate D2E/DX2 ! ! A1 A(4,1,7) 111.5387 estimate D2E/DX2 ! ! A2 A(4,1,8) 126.5999 estimate D2E/DX2 ! ! A3 A(4,1,9) 104.1117 estimate D2E/DX2 ! ! A4 A(7,1,8) 104.9651 estimate D2E/DX2 ! ! A5 A(7,1,9) 105.7756 estimate D2E/DX2 ! ! A6 A(8,1,9) 101.7791 estimate D2E/DX2 ! ! A7 A(3,2,5) 91.3084 estimate D2E/DX2 ! ! A8 A(3,2,9) 99.4805 estimate D2E/DX2 ! ! A9 A(2,3,6) 90.7262 estimate D2E/DX2 ! ! A10 A(2,3,8) 101.3588 estimate D2E/DX2 ! ! A11 A(1,8,3) 117.5788 estimate D2E/DX2 ! ! A12 A(1,9,2) 118.0817 estimate D2E/DX2 ! ! A13 L(5,2,9,3,-1) 190.7889 estimate D2E/DX2 ! ! A14 L(6,3,8,2,-1) 192.085 estimate D2E/DX2 ! ! A15 L(5,2,9,3,-2) 185.1301 estimate D2E/DX2 ! ! A16 L(6,3,8,2,-2) 185.5973 estimate D2E/DX2 ! ! D1 D(4,1,8,3) 104.455 estimate D2E/DX2 ! ! D2 D(7,1,8,3) -123.3337 estimate D2E/DX2 ! ! D3 D(9,1,8,3) -13.2614 estimate D2E/DX2 ! ! D4 D(4,1,9,2) -126.9807 estimate D2E/DX2 ! ! D5 D(7,1,9,2) 115.3484 estimate D2E/DX2 ! ! D6 D(8,1,9,2) 5.8961 estimate D2E/DX2 ! ! D7 D(5,2,3,6) 2.1702 estimate D2E/DX2 ! ! D8 D(5,2,3,8) 176.5729 estimate D2E/DX2 ! ! D9 D(9,2,3,6) 177.0401 estimate D2E/DX2 ! ! D10 D(9,2,3,8) -8.5572 estimate D2E/DX2 ! ! D11 D(3,2,9,1) 1.3337 estimate D2E/DX2 ! ! D12 D(2,3,8,1) 13.7389 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 1.236063 -0.004951 0.051473 2 6 0 -1.063967 0.968199 -0.037226 3 6 0 -1.087051 -0.825767 0.013361 4 1 0 1.855772 0.164190 0.894743 5 1 0 -1.878277 0.998438 0.002572 6 1 0 -2.692664 -0.824926 0.032551 7 1 0 1.810936 0.022384 -0.882973 8 8 0 0.263183 -1.120860 -0.127432 9 8 0 0.342938 1.186251 0.012411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.499005 0.000000 3 C 2.464153 1.794828 0.000000 4 H 1.060072 3.168576 3.227546 0.000000 5 H 3.272352 0.815842 1.988436 3.928747 0.000000 6 H 4.013429 2.423391 1.605728 4.733920 1.997194 7 H 1.097459 3.142439 3.149778 1.783927 3.917545 8 O 1.491226 2.476617 1.389256 2.287474 3.015655 9 O 1.489348 1.424568 2.468418 2.027753 2.229163 6 7 8 9 6 H 0.000000 7 H 4.673171 0.000000 8 O 2.974929 2.067217 0.000000 9 O 3.641445 2.076371 2.312720 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 1.267883 -0.160116 0.065223 2 6 0 -0.938017 1.008901 -0.046272 3 6 0 -1.118805 -0.773108 0.068479 4 1 0 1.907082 -0.016928 0.898694 5 1 0 -1.746128 1.112411 -0.003365 6 1 0 -2.717872 -0.629609 0.095938 7 1 0 1.835140 -0.216562 -0.872566 8 8 0 0.198925 -1.191211 -0.068671 9 8 0 0.483001 1.103290 -0.011738 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7479574 7.3528645 3.8768372 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.395951481267 -0.302575611723 0.123253102890 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.395951481267 -0.302575611723 0.123253102890 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.395951481267 -0.302575611723 0.123253102890 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.395951481267 -0.302575611723 0.123253102890 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.772594888316 1.906545990433 -0.087442138366 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.772594888316 1.906545990433 -0.087442138366 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.772594888316 1.906545990433 -0.087442138366 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.772594888316 1.906545990433 -0.087442138366 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.114234670721 -1.460962594301 0.129406202200 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.114234670721 -1.460962594301 0.129406202200 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.114234670721 -1.460962594301 0.129406202200 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.114234670721 -1.460962594301 0.129406202200 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 3.603861849253 -0.031988629462 1.698286457818 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 3.603861849253 -0.031988629462 1.698286457818 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -3.299702872799 2.102152777790 -0.006359813118 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -3.299702872799 2.102152777790 -0.006359813118 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -5.136034429769 -1.189788559546 0.181295775530 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -5.136034429769 -1.189788559546 0.181295775530 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 3.467912475708 -0.409242655088 -1.648911559479 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 3.467912475708 -0.409242655088 -1.648911559479 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 0.375914519758 -2.251063154715 -0.129769632131 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 0.375914519758 -2.251063154715 -0.129769632131 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 0.375914519758 -2.251063154715 -0.129769632131 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 0.375914519758 -2.251063154715 -0.129769632131 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 0.912739410771 2.084915699697 -0.022182100506 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 0.912739410771 2.084915699697 -0.022182100506 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 0.912739410771 2.084915699697 -0.022182100506 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 0.912739410771 2.084915699697 -0.022182100506 0.8000000000D+00 0.1000000000D+01 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 166.7603737947 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= 4.41D-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. EnCoef did 5 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -266.707866037 A.U. after 22 cycles NFock= 22 Conv=0.73D-08 -V/T= 2.0103 ********************************************************************** 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 -- -19.20134 -19.18757 -10.32288 -10.28753 -10.23546 Alpha occ. eigenvalues -- -1.07596 -1.00115 -0.75228 -0.67053 -0.59561 Alpha occ. eigenvalues -- -0.50783 -0.49391 -0.48616 -0.41948 -0.36116 Alpha occ. eigenvalues -- -0.33926 -0.33800 -0.25327 -0.15596 Alpha virt. eigenvalues -- -0.10034 -0.02678 0.02058 0.10477 0.11710 Alpha virt. eigenvalues -- 0.15041 0.16238 0.18593 0.23860 0.31706 Alpha virt. eigenvalues -- 0.47288 0.49334 0.52105 0.53391 0.57723 Alpha virt. eigenvalues -- 0.61731 0.63604 0.67072 0.67256 0.76497 Alpha virt. eigenvalues -- 0.80990 0.81161 0.82650 0.90083 0.96065 Alpha virt. eigenvalues -- 0.97519 1.02960 1.06509 1.10098 1.24771 Alpha virt. eigenvalues -- 1.26167 1.31344 1.36096 1.38275 1.46823 Alpha virt. eigenvalues -- 1.53723 1.56015 1.61156 1.63657 1.69797 Alpha virt. eigenvalues -- 1.75726 1.82776 1.87589 1.90101 1.96858 Alpha virt. eigenvalues -- 2.00383 2.08678 2.19269 2.26575 2.33888 Alpha virt. eigenvalues -- 2.35475 2.39979 2.42129 2.48454 2.54522 Alpha virt. eigenvalues -- 2.71771 2.77745 2.89743 3.07656 3.92344 Alpha virt. eigenvalues -- 4.05153 4.06509 4.27672 4.38703 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.20134 -19.18757 -10.32288 -10.28753 -10.23546 1 1 C 1S 0.00002 0.00002 0.99306 0.00005 0.00001 2 2S 0.00009 0.00010 0.04825 -0.00025 -0.00014 3 2PX -0.00018 -0.00011 -0.00063 0.00000 -0.00003 4 2PY -0.00024 0.00027 -0.00001 0.00005 -0.00004 5 2PZ -0.00006 -0.00002 -0.00002 -0.00003 0.00001 6 3S -0.00187 -0.00198 -0.01380 0.00079 0.00029 7 3PX 0.00068 0.00045 0.00031 -0.00068 -0.00064 8 3PY 0.00062 -0.00081 -0.00068 0.00051 -0.00051 9 3PZ 0.00038 0.00013 0.00058 0.00024 -0.00025 10 4XX 0.00025 0.00016 -0.00874 0.00014 0.00015 11 4YY 0.00028 0.00037 -0.00892 -0.00002 -0.00001 12 4ZZ 0.00005 0.00003 -0.00871 -0.00010 -0.00006 13 4XY 0.00022 -0.00019 0.00011 -0.00003 0.00001 14 4XZ 0.00004 0.00000 0.00010 0.00000 0.00000 15 4YZ 0.00002 -0.00004 0.00006 -0.00001 0.00000 16 2 C 1S -0.00001 -0.00001 -0.00005 0.00064 0.99272 17 2S 0.00003 0.00014 -0.00017 -0.00022 0.04940 18 2PX -0.00003 0.00038 -0.00005 -0.00001 -0.00012 19 2PY -0.00002 0.00005 0.00012 0.00006 0.00043 20 2PZ 0.00000 0.00001 0.00000 0.00001 0.00017 21 3S 0.00012 -0.00063 -0.00024 0.00319 -0.01169 22 3PX 0.00043 -0.00281 0.00171 -0.00029 0.00551 23 3PY -0.00005 0.00007 -0.00031 -0.00153 0.00104 24 3PZ -0.00001 0.00002 -0.00001 0.00011 -0.00035 25 4XX -0.00003 0.00033 0.00012 -0.00012 -0.00778 26 4YY -0.00003 -0.00001 -0.00003 -0.00028 -0.01024 27 4ZZ -0.00001 -0.00001 -0.00009 -0.00028 -0.01001 28 4XY 0.00000 0.00003 -0.00003 0.00000 -0.00010 29 4XZ 0.00001 -0.00001 0.00003 0.00000 -0.00004 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00003 31 3 C 1S 0.00000 -0.00001 -0.00013 0.99310 -0.00086 32 2S 0.00028 0.00001 -0.00027 0.04632 -0.00019 33 2PX 0.00040 -0.00004 -0.00005 0.00105 0.00001 34 2PY -0.00016 0.00002 -0.00009 -0.00101 0.00000 35 2PZ -0.00004 0.00000 -0.00002 -0.00013 0.00001 36 3S 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0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00000 0.00000 0.00000 -0.00001 -0.00001 70 2S 0.00000 -0.00001 0.00000 0.00036 0.00012 71 2PX 0.00000 0.00000 0.00000 -0.00015 0.00010 72 2PY 0.00000 -0.00008 0.00000 -0.00116 -0.00017 73 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 74 3S 0.00012 -0.00154 0.00002 0.00535 0.00111 75 3PX 0.00014 -0.00005 0.00000 -0.00132 0.00124 76 3PY -0.00017 -0.00558 0.00000 -0.00611 -0.00073 77 3PZ 0.00000 0.00002 0.00040 0.00017 -0.00001 78 4XX 0.00000 0.00000 0.00000 -0.00003 -0.00001 79 4YY 0.00000 0.00003 0.00000 -0.00023 -0.00003 80 4ZZ 0.00000 0.00000 0.00000 0.00002 -0.00001 81 4XY 0.00000 0.00000 0.00000 -0.00002 -0.00001 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 3PY 0.30750 62 3PZ 0.00000 0.39926 63 4XX 0.00000 0.00000 0.00089 64 4YY 0.00000 0.00000 -0.00006 0.00248 65 4ZZ 0.00000 0.00000 -0.00001 -0.00001 0.00067 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00004 0.00000 0.00000 0.00000 0.00000 70 2S -0.00089 0.00000 0.00000 0.00000 0.00000 71 2PX -0.00003 0.00000 0.00000 0.00000 0.00000 72 2PY -0.00557 -0.00001 0.00000 0.00002 0.00000 73 2PZ 0.00002 0.00041 0.00000 0.00000 0.00000 74 3S -0.00897 0.00017 -0.00001 -0.00032 0.00001 75 3PX -0.00012 0.00000 0.00000 0.00004 0.00001 76 3PY -0.02246 -0.00001 -0.00015 0.00025 0.00003 77 3PZ 0.00011 0.00365 0.00000 0.00000 0.00000 78 4XX -0.00011 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00035 -0.00001 0.00000 0.00003 0.00000 80 4ZZ 0.00005 0.00000 0.00000 0.00000 0.00000 81 4XY -0.00006 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00005 0.00000 0.00000 0.00000 66 67 68 69 70 66 4XY 0.00134 67 4XZ 0.00000 0.00067 68 4YZ 0.00000 0.00000 0.00107 69 9 O 1S 0.00000 0.00000 0.00000 2.07490 70 2S 0.00000 0.00000 0.00000 -0.04126 0.49933 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00001 0.00000 0.00000 -0.04092 0.45263 75 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 76 3PY 0.00008 0.00000 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00001 0.00004 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00060 0.00155 79 4YY 0.00000 0.00000 0.00000 -0.00044 -0.00402 80 4ZZ 0.00000 0.00000 0.00000 -0.00035 -0.00694 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.52855 72 2PY 0.00000 0.65892 73 2PZ 0.00000 0.00000 0.82787 74 3S 0.00000 0.00000 0.00000 0.74567 75 3PX 0.15338 0.00000 0.00000 0.00000 0.18315 76 3PY 0.00000 0.21171 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.29822 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00077 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01034 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00998 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.27292 77 3PZ 0.00000 0.43193 78 4XX 0.00000 0.00000 0.00105 79 4YY 0.00000 0.00000 -0.00006 0.00225 80 4ZZ 0.00000 0.00000 -0.00001 0.00002 0.00065 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 81 4XY 0.00134 82 4XZ 0.00000 0.00078 83 4YZ 0.00000 0.00000 0.00088 Gross orbital populations: 1 1 1 C 1S 1.99201 2 2S 0.72998 3 2PX 0.64217 4 2PY 0.46592 5 2PZ 0.81000 6 3S 0.48887 7 3PX 0.18128 8 3PY 0.10381 9 3PZ 0.28759 10 4XX 0.00412 11 4YY -0.00244 12 4ZZ 0.00886 13 4XY 0.02173 14 4XZ 0.02307 15 4YZ 0.00774 16 2 C 1S 1.99183 17 2S 0.71661 18 2PX 0.72492 19 2PY 0.64244 20 2PZ 0.62253 21 3S 0.41929 22 3PX -0.08103 23 3PY 0.32172 24 3PZ 0.52391 25 4XX 0.04696 26 4YY -0.01872 27 4ZZ -0.03082 28 4XY 0.00823 29 4XZ 0.00929 30 4YZ 0.00135 31 3 C 1S 1.99179 32 2S 0.69025 33 2PX 0.53539 34 2PY 0.58668 35 2PZ 0.59230 36 3S 0.63642 37 3PX 0.19011 38 3PY 0.28243 39 3PZ 0.48559 40 4XX 0.01587 41 4YY -0.00890 42 4ZZ -0.02491 43 4XY 0.00972 44 4XZ 0.00843 45 4YZ 0.00276 46 4 H 1S 0.54448 47 2S 0.27292 48 5 H 1S 0.59097 49 2S 0.28581 50 6 H 1S 0.34768 51 2S 0.49015 52 7 H 1S 0.53562 53 2S 0.28603 54 8 O 1S 1.99232 55 2S 0.90003 56 2PX 0.78242 57 2PY 1.00418 58 2PZ 1.10090 59 3S 0.99757 60 3PX 0.40788 61 3PY 0.59761 62 3PZ 0.67329 63 4XX 0.01580 64 4YY -0.00504 65 4ZZ -0.01458 66 4XY 0.01013 67 4XZ 0.00567 68 4YZ 0.00285 69 9 O 1S 1.99230 70 2S 0.89259 71 2PX 0.80056 72 2PY 0.94594 73 2PZ 1.13159 74 3S 1.03415 75 3PX 0.45845 76 3PY 0.56188 77 3PZ 0.69416 78 4XX 0.01066 79 4YY -0.00140 80 4ZZ -0.01733 81 4XY 0.00696 82 4XZ 0.00536 83 4YZ 0.00230 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.675381 -0.057464 -0.057215 0.337388 0.004609 0.002079 2 C -0.057464 5.008818 0.456889 0.006207 0.339260 -0.056410 3 C -0.057215 0.456889 5.200844 0.001959 -0.048324 0.234527 4 H 0.337388 0.006207 0.001959 0.609936 0.000106 -0.000006 5 H 0.004609 0.339260 -0.048324 0.000106 0.600662 0.018308 6 H 0.002079 -0.056410 0.234527 -0.000006 0.018308 0.642583 7 H 0.372804 0.002049 0.005838 -0.072343 -0.000413 -0.000061 8 O 0.249182 -0.053200 0.246639 -0.018398 0.004531 -0.004123 9 O 0.237933 0.252350 -0.047235 -0.047455 -0.041954 0.000936 7 8 9 1 C 0.372804 0.249182 0.237933 2 C 0.002049 -0.053200 0.252350 3 C 0.005838 0.246639 -0.047235 4 H -0.072343 -0.018398 -0.047455 5 H -0.000413 0.004531 -0.041954 6 H -0.000061 -0.004123 0.000936 7 H 0.587005 -0.041875 -0.031349 8 O -0.041875 8.130214 -0.041936 9 O -0.031349 -0.041936 8.236894 Mulliken charges: 1 1 C 0.235304 2 C 0.101501 3 C 0.006078 4 H 0.182607 5 H 0.123216 6 H 0.162167 7 H 0.178346 8 O -0.471035 9 O -0.518184 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.596257 2 C 0.224717 3 C 0.168245 8 O -0.471035 9 O -0.518184 Electronic spatial extent (au): = 334.6856 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2655 Y= -0.1125 Z= 0.2912 Tot= 0.4098 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.9311 YY= -32.9781 ZZ= -30.4821 XY= -1.2125 XZ= 0.1089 YZ= -0.2017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.8660 YY= -5.1810 ZZ= -2.6850 XY= -1.2125 XZ= 0.1089 YZ= -0.2017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1398 YYY= 2.1610 ZZZ= -0.5326 XYY= -0.9293 XXY= -0.5730 XXZ= 0.7866 XZZ= 6.3087 YZZ= 0.0422 YYZ= -0.0485 XYZ= 0.3110 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.7493 YYYY= -177.4925 ZZZZ= -35.6426 XXXY= -1.0036 XXXZ= -0.2759 YYYX= -4.5463 YYYZ= -0.1498 ZZZX= 0.4011 ZZZY= 0.7245 XXYY= -67.1618 XXZZ= -45.2128 YYZZ= -35.6305 XXYZ= 0.4126 YYXZ= 0.3088 ZZXY= -0.8993 N-N= 1.667603737947D+02 E-N=-9.574279320576D+02 KE= 2.639988127229D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.201338 29.028327 2 O -19.187566 29.028337 3 O -10.322884 15.890373 4 O -10.287528 15.896815 5 O -10.235461 15.878975 6 O -1.075964 2.396491 7 O -1.001152 2.793573 8 O -0.752283 1.647608 9 O -0.670531 1.624769 10 O -0.595606 1.917772 11 O -0.507832 1.420035 12 O -0.493910 1.462304 13 O -0.486159 1.949846 14 O -0.419475 1.434687 15 O -0.361162 2.070744 16 O -0.339258 2.462081 17 O -0.337995 1.875500 18 O -0.253275 1.537355 19 O -0.155964 1.683817 20 V -0.100336 1.410575 21 V -0.026784 1.687622 22 V 0.020580 2.000792 23 V 0.104774 1.472759 24 V 0.117101 1.573900 25 V 0.150411 2.115529 26 V 0.162378 1.612343 27 V 0.185933 2.124452 28 V 0.238600 1.411636 29 V 0.317062 2.560021 30 V 0.472884 2.122352 31 V 0.493343 2.272329 32 V 0.521049 1.991223 33 V 0.533915 2.251119 34 V 0.577225 2.162422 35 V 0.617306 2.034199 36 V 0.636044 2.030698 37 V 0.670724 2.119983 38 V 0.672563 1.933450 39 V 0.764974 1.944682 40 V 0.809902 2.469481 41 V 0.811614 2.614352 42 V 0.826501 2.210544 43 V 0.900826 2.939076 44 V 0.960647 3.277420 45 V 0.975188 2.501274 46 V 1.029595 2.678162 47 V 1.065089 3.099678 48 V 1.100984 2.910711 49 V 1.247709 3.034212 50 V 1.261669 2.801563 51 V 1.313436 3.025251 52 V 1.360957 2.573174 53 V 1.382755 2.766016 54 V 1.468231 2.611625 55 V 1.537225 2.688400 56 V 1.560152 2.738391 57 V 1.611556 2.885147 58 V 1.636568 2.884057 59 V 1.697972 3.044364 60 V 1.757264 2.891920 61 V 1.827759 3.254946 62 V 1.875888 3.153433 63 V 1.901013 3.641475 64 V 1.968578 3.157949 65 V 2.003825 3.654453 66 V 2.086783 3.700593 67 V 2.192689 3.419646 68 V 2.265754 3.672730 69 V 2.338878 3.735563 70 V 2.354749 3.661948 71 V 2.399792 3.778688 72 V 2.421290 3.734803 73 V 2.484545 3.952472 74 V 2.545222 4.539249 75 V 2.717712 4.368351 76 V 2.777449 4.434435 77 V 2.897428 4.787048 78 V 3.076559 5.126995 79 V 3.923442 10.739301 80 V 4.051529 10.154923 81 V 4.065086 10.434353 82 V 4.276722 10.309391 83 V 4.387034 9.894235 Total kinetic energy from orbitals= 2.639988127229D+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 -0.101519068 0.022772550 -0.054953037 2 6 0.501406647 -0.243731246 -0.016026809 3 6 -0.032472494 0.207182483 -0.007774468 4 1 0.007452406 -0.016868538 0.031025630 5 1 -0.429529995 0.081264410 0.024842436 6 1 0.083894661 -0.037761345 -0.000399778 7 1 0.001206828 -0.007433836 0.003728703 8 8 0.005060520 -0.044124854 0.015219898 9 8 -0.035499505 0.038700376 0.004337424 ------------------------------------------------------------------- Cartesian Forces: Max 0.501406647 RMS 0.145994698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.432946757 RMS 0.080511341 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 --- 0.00457 0.00653 0.00885 0.01100 0.07489 Eigenvalues --- 0.07802 0.08518 0.08984 0.09489 0.10976 Eigenvalues --- 0.11609 0.14847 0.21912 0.23013 0.32144 Eigenvalues --- 0.32802 0.33965 0.38514 0.40457 0.46183 Eigenvalues --- 1.02971 RFO step: Lambda=-2.69822946D-01 EMin= 4.57177638D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.463 Iteration 1 RMS(Cart)= 0.04215322 RMS(Int)= 0.00172672 Iteration 2 RMS(Cart)= 0.00168304 RMS(Int)= 0.00016014 Iteration 3 RMS(Cart)= 0.00000381 RMS(Int)= 0.00016009 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00325 0.02635 0.00000 0.01864 0.01864 2.02189 R2 2.07390 -0.00273 0.00000 -0.00207 -0.00207 2.07182 R3 2.81801 -0.04171 0.00000 -0.03161 -0.03172 2.78629 R4 2.81446 -0.02353 0.00000 -0.01779 -0.01791 2.79655 R5 3.39173 -0.12152 0.00000 -0.13765 -0.13751 3.25422 R6 1.54172 0.43295 0.00000 0.15439 0.15439 1.69610 R7 2.69204 -0.06422 0.00000 -0.04352 -0.04350 2.64855 R8 3.03439 -0.08391 0.00000 -0.10812 -0.10812 2.92627 R9 2.62531 -0.04057 0.00000 -0.02515 -0.02510 2.60021 A1 1.94672 0.00766 0.00000 0.00705 0.00670 1.95341 A2 2.20958 -0.03110 0.00000 -0.03604 -0.03617 2.17342 A3 1.81709 -0.00276 0.00000 0.00218 0.00252 1.81961 A4 1.83199 -0.00614 0.00000 -0.00409 -0.00443 1.82756 A5 1.84613 0.00563 0.00000 0.01002 0.00998 1.85611 A6 1.77638 0.03559 0.00000 0.03126 0.03110 1.80748 A7 1.59363 0.03578 0.00000 0.05294 0.05285 1.64648 A8 1.73626 0.02886 0.00000 0.03094 0.03112 1.76738 A9 1.58347 0.04256 0.00000 0.06081 0.06071 1.64418 A10 1.76904 0.02934 0.00000 0.03254 0.03274 1.80179 A11 2.05214 -0.04929 0.00000 -0.04952 -0.04959 2.00255 A12 2.06091 -0.04465 0.00000 -0.04530 -0.04540 2.01551 A13 3.32989 0.06464 0.00000 0.08388 0.08397 3.41386 A14 3.35252 0.07190 0.00000 0.09335 0.09345 3.44597 A15 3.23113 0.00710 0.00000 0.00960 0.00961 3.24074 A16 3.23928 0.00344 0.00000 0.00347 0.00348 3.24276 D1 1.82308 0.01561 0.00000 0.01682 0.01632 1.83940 D2 -2.15258 -0.01181 0.00000 -0.01414 -0.01391 -2.16649 D3 -0.23145 0.00516 0.00000 0.00668 0.00689 -0.22456 D4 -2.21623 0.01576 0.00000 0.01967 0.01960 -2.19663 D5 2.01321 0.00595 0.00000 0.00642 0.00649 2.01970 D6 0.10291 -0.00246 0.00000 -0.00401 -0.00410 0.09881 D7 0.03788 0.00252 0.00000 0.00414 0.00414 0.04201 D8 3.08178 -0.00092 0.00000 0.00067 0.00066 3.08244 D9 3.08993 -0.00458 0.00000 -0.00546 -0.00547 3.08446 D10 -0.14935 -0.00802 0.00000 -0.00893 -0.00895 -0.15830 D11 0.02328 0.00595 0.00000 0.00765 0.00760 0.03088 D12 0.23979 -0.00246 0.00000 -0.00191 -0.00196 0.23783 Item Value Threshold Converged? Maximum Force 0.432947 0.000450 NO RMS Force 0.080511 0.000300 NO Maximum Displacement 0.149957 0.001800 NO RMS Displacement 0.042676 0.001200 NO Predicted change in Energy=-1.083601D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207763 -0.006437 0.043071 2 6 0 -1.033366 0.946949 -0.042569 3 6 0 -1.067200 -0.773852 0.013928 4 1 0 1.823462 0.136703 0.906315 5 1 0 -1.925384 1.033979 0.005464 6 1 0 -2.613311 -0.856227 0.039575 7 1 0 1.793118 0.006256 -0.883863 8 8 0 0.256777 -1.119857 -0.129844 9 8 0 0.345074 1.195444 0.007402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.436994 0.000000 3 C 2.401091 1.722061 0.000000 4 H 1.069936 3.117426 3.159334 0.000000 5 H 3.301589 0.897540 2.001201 3.958596 0.000000 6 H 3.914430 2.398837 1.548516 4.628401 2.011787 7 H 1.096361 3.095431 3.097744 1.795181 3.959087 8 O 1.474442 2.437985 1.375974 2.259883 3.069062 9 O 1.479872 1.401551 2.423363 2.028449 2.276193 6 7 8 9 6 H 0.000000 7 H 4.584019 0.000000 8 O 2.887144 2.048663 0.000000 9 O 3.600337 2.074934 2.321045 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 1.238970 -0.147613 0.062199 2 6 0 -0.925517 0.966718 -0.048261 3 6 0 -1.086914 -0.743822 0.067931 4 1 0 1.868958 -0.021276 0.917722 5 1 0 -1.808274 1.121608 -0.000027 6 1 0 -2.634679 -0.709764 0.102040 7 1 0 1.817882 -0.210373 -0.866741 8 8 0 0.206738 -1.192300 -0.068584 9 8 0 0.467872 1.113313 -0.011941 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8787458 7.6345986 3.9889555 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 168.4915632818 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= 4.49D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815B3LYPmindioxole4MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000326 0.000365 -0.005073 Ang= 0.58 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) = -266.814909794 A.U. after 17 cycles NFock= 17 Conv=0.25D-08 -V/T= 2.0109 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 -0.081239017 0.021800029 -0.046809828 2 6 0.269587712 -0.251928701 -0.005526202 3 6 -0.050478176 0.203424368 -0.006130785 4 1 0.003812534 -0.017079661 0.023313985 5 1 -0.219244352 0.085145418 0.016165643 6 1 0.090145413 -0.033022706 -0.002900295 7 1 0.002942005 -0.004602437 0.003790256 8 8 0.007845787 -0.040398444 0.015590360 9 8 -0.023371905 0.036662135 0.002506866 ------------------------------------------------------------------- Cartesian Forces: Max 0.269587712 RMS 0.097930622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.227016628 RMS 0.051713867 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.07D-01 DEPred=-1.08D-01 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0572D-01 Trust test= 9.88D-01 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08214542 RMS(Int)= 0.02120548 Iteration 2 RMS(Cart)= 0.02145187 RMS(Int)= 0.00096527 Iteration 3 RMS(Cart)= 0.00014680 RMS(Int)= 0.00096000 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00096000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02189 0.01872 0.03728 0.00000 0.03728 2.05917 R2 2.07182 -0.00169 -0.00415 0.00000 -0.00415 2.06767 R3 2.78629 -0.03472 -0.06343 0.00000 -0.06417 2.72212 R4 2.79655 -0.02077 -0.03581 0.00000 -0.03662 2.75993 R5 3.25422 -0.12544 -0.27502 0.00000 -0.27408 2.98015 R6 1.69610 0.22702 0.30877 0.00000 0.30877 2.00488 R7 2.64855 -0.04392 -0.08699 0.00000 -0.08679 2.56175 R8 2.92627 -0.08830 -0.21623 0.00000 -0.21623 2.71004 R9 2.60021 -0.02545 -0.05020 0.00000 -0.04984 2.55037 A1 1.95341 0.00493 0.01339 0.00000 0.01129 1.96471 A2 2.17342 -0.02777 -0.07234 0.00000 -0.07290 2.10052 A3 1.81961 0.00095 0.00504 0.00000 0.00688 1.82649 A4 1.82756 -0.00231 -0.00886 0.00000 -0.01073 1.81682 A5 1.85611 0.00577 0.01996 0.00000 0.01970 1.87581 A6 1.80748 0.02490 0.06219 0.00000 0.06101 1.86849 A7 1.64648 0.04011 0.10569 0.00000 0.10511 1.75159 A8 1.76738 0.02708 0.06224 0.00000 0.06342 1.83080 A9 1.64418 0.04167 0.12142 0.00000 0.12077 1.76495 A10 1.80179 0.02699 0.06549 0.00000 0.06679 1.86858 A11 2.00255 -0.04087 -0.09918 0.00000 -0.09955 1.90300 A12 2.01551 -0.03795 -0.09080 0.00000 -0.09142 1.92409 A13 3.41386 0.06719 0.16794 0.00000 0.16853 3.58239 A14 3.44597 0.06867 0.18691 0.00000 0.18756 3.63353 A15 3.24074 0.00638 0.01921 0.00000 0.01926 3.26000 A16 3.24276 0.00484 0.00695 0.00000 0.00700 3.24976 D1 1.83940 0.01233 0.03264 0.00000 0.02958 1.86898 D2 -2.16649 -0.00862 -0.02783 0.00000 -0.02639 -2.19288 D3 -0.22456 0.00622 0.01379 0.00000 0.01500 -0.20956 D4 -2.19663 0.01506 0.03920 0.00000 0.03882 -2.15781 D5 2.01970 0.00644 0.01298 0.00000 0.01336 2.03306 D6 0.09881 -0.00307 -0.00820 0.00000 -0.00876 0.09005 D7 0.04201 0.00461 0.00827 0.00000 0.00827 0.05029 D8 3.08244 -0.00023 0.00132 0.00000 0.00127 3.08371 D9 3.08446 -0.00177 -0.01094 0.00000 -0.01099 3.07348 D10 -0.15830 -0.00661 -0.01789 0.00000 -0.01799 -0.17629 D11 0.03088 0.00562 0.01519 0.00000 0.01490 0.04578 D12 0.23783 -0.00224 -0.00391 0.00000 -0.00411 0.23373 Item Value Threshold Converged? Maximum Force 0.227017 0.000450 NO RMS Force 0.051714 0.000300 NO Maximum Displacement 0.330284 0.001800 NO RMS Displacement 0.088428 0.001200 NO Predicted change in Energy=-1.147898D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.147797 -0.009623 0.026567 2 6 0 -0.976778 0.896332 -0.052269 3 6 0 -1.024013 -0.678590 0.014052 4 1 0 1.753377 0.082218 0.927792 5 1 0 -2.011658 1.121084 0.011696 6 1 0 -2.438532 -0.911617 0.052126 7 1 0 1.751960 -0.025445 -0.885538 8 8 0 0.243160 -1.119269 -0.132538 9 8 0 0.341619 1.207867 -0.002409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.311015 0.000000 3 C 2.272539 1.577025 0.000000 4 H 1.089664 3.012814 3.021199 0.000000 5 H 3.355723 1.060934 2.052870 4.011728 0.000000 6 H 3.698108 2.327295 1.434090 4.396202 2.077433 7 H 1.094166 2.998337 2.990299 1.816524 4.035391 8 O 1.440485 2.357401 1.349598 2.201959 3.181853 9 O 1.460495 1.355622 2.328936 2.031112 2.354919 6 7 8 9 6 H 0.000000 7 H 4.384603 0.000000 8 O 2.696052 2.009959 0.000000 9 O 3.496345 2.071241 2.332850 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 1.182704 -0.090026 0.055481 2 6 0 -0.923464 0.855209 -0.051184 3 6 0 -1.002038 -0.715509 0.065786 4 1 0 1.791112 0.018616 0.952925 5 1 0 -1.953573 1.102539 0.006138 6 1 0 -2.420878 -0.918874 0.112180 7 1 0 1.785300 -0.147231 -0.856003 8 8 0 0.255906 -1.185910 -0.067312 9 8 0 0.400948 1.141773 -0.012156 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3228814 8.1070375 4.2348303 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 172.5677376009 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 3.84D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815B3LYPmindioxole4MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999702 0.000575 0.000713 -0.024390 Ang= 2.80 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) = -266.951482381 A.U. after 15 cycles NFock= 15 Conv=0.13D-08 -V/T= 2.0109 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 -0.033044290 0.018161435 -0.028641784 2 6 0.007806521 -0.214712458 0.009463665 3 6 -0.090399978 0.176079856 -0.006979915 4 1 -0.001356285 -0.014896094 0.008798760 5 1 -0.003797533 0.055210578 0.004028687 6 1 0.096719815 -0.020313108 -0.004702909 7 1 0.006483263 0.000662961 0.003734476 8 8 0.012910998 -0.034995124 0.015589623 9 8 0.004677488 0.034801954 -0.001290602 ------------------------------------------------------------------- Cartesian Forces: Max 0.214712458 RMS 0.062007780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.118056801 RMS 0.031327040 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68124. Iteration 1 RMS(Cart)= 0.12105499 RMS(Int)= 0.07484990 Iteration 2 RMS(Cart)= 0.05462423 RMS(Int)= 0.01770300 Iteration 3 RMS(Cart)= 0.01566121 RMS(Int)= 0.00291299 Iteration 4 RMS(Cart)= 0.00001609 RMS(Int)= 0.00291295 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00291295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05917 0.00527 0.06268 0.00000 0.06268 2.12185 R2 2.06767 0.00046 -0.00697 0.00000 -0.00697 2.06070 R3 2.72212 -0.01417 -0.10789 0.00000 -0.11065 2.61147 R4 2.75993 -0.01200 -0.06156 0.00000 -0.06459 2.69534 R5 2.98015 -0.11806 -0.46079 0.00000 -0.45736 2.52278 R6 2.00488 0.01564 0.51912 0.00000 0.51912 2.52399 R7 2.56175 0.00309 -0.14592 0.00000 -0.14485 2.41690 R8 2.71004 -0.09222 -0.36354 0.00000 -0.36354 2.34650 R9 2.55037 0.00842 -0.08380 0.00000 -0.08212 2.46826 A1 1.96471 -0.00026 0.01899 0.00000 0.01305 1.97775 A2 2.10052 -0.01835 -0.12256 0.00000 -0.12316 1.97735 A3 1.82649 0.00701 0.01157 0.00000 0.01639 1.84288 A4 1.81682 0.00594 -0.01805 0.00000 -0.02273 1.79409 A5 1.87581 0.00599 0.03312 0.00000 0.03222 1.90803 A6 1.86849 0.00198 0.10257 0.00000 0.09782 1.96631 A7 1.75159 0.04207 0.17671 0.00000 0.17470 1.92629 A8 1.83080 0.02193 0.10662 0.00000 0.11063 1.94144 A9 1.76495 0.03966 0.20304 0.00000 0.20084 1.96579 A10 1.86858 0.01730 0.11229 0.00000 0.11669 1.98527 A11 1.90300 -0.01879 -0.16737 0.00000 -0.16839 1.73461 A12 1.92409 -0.02173 -0.15370 0.00000 -0.15566 1.76843 A13 3.58239 0.06400 0.28333 0.00000 0.28534 3.86773 A14 3.63353 0.05696 0.31533 0.00000 0.31753 3.95106 A15 3.26000 0.00446 0.03238 0.00000 0.03254 3.29254 A16 3.24976 0.00338 0.01177 0.00000 0.01193 3.26170 D1 1.86898 0.00599 0.04973 0.00000 0.04079 1.90978 D2 -2.19288 -0.00283 -0.04437 0.00000 -0.03967 -2.23255 D3 -0.20956 0.00734 0.02521 0.00000 0.02862 -0.18095 D4 -2.15781 0.01312 0.06527 0.00000 0.06455 -2.09326 D5 2.03306 0.00693 0.02247 0.00000 0.02359 2.05665 D6 0.09005 -0.00346 -0.01472 0.00000 -0.01645 0.07360 D7 0.05029 0.00533 0.01391 0.00000 0.01391 0.06420 D8 3.08371 0.00195 0.00213 0.00000 0.00198 3.08568 D9 3.07348 0.00087 -0.01847 0.00000 -0.01863 3.05484 D10 -0.17629 -0.00251 -0.03025 0.00000 -0.03057 -0.20685 D11 0.04578 0.00411 0.02505 0.00000 0.02432 0.07010 D12 0.23373 -0.00190 -0.00690 0.00000 -0.00708 0.22664 Item Value Threshold Converged? Maximum Force 0.118057 0.000450 NO RMS Force 0.031327 0.000300 NO Maximum Displacement 0.628909 0.001800 NO RMS Displacement 0.156881 0.001200 NO Predicted change in Energy=-4.523392D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.037625 -0.015575 0.000030 2 6 0 -0.895424 0.787990 -0.064189 3 6 0 -0.943571 -0.543963 0.012010 4 1 0 1.621519 -0.006490 0.959059 5 1 0 -2.124715 1.303249 0.021159 6 1 0 -2.105728 -0.977632 0.068370 7 1 0 1.667443 -0.074615 -0.888215 8 8 0 0.219243 -1.121380 -0.131057 9 8 0 0.310540 1.211374 -0.017687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.094402 0.000000 3 C 2.050481 1.334999 0.000000 4 H 1.122832 2.830766 2.786658 0.000000 5 H 3.426388 1.335640 2.192573 4.077909 0.000000 6 H 3.287992 2.144721 1.241714 3.953329 2.281449 7 H 1.090475 2.826905 2.801443 1.849101 4.135932 8 O 1.381932 2.211932 1.306144 2.097072 3.375816 9 O 1.426314 1.278970 2.157518 2.038600 2.437297 6 7 8 9 6 H 0.000000 7 H 3.995911 0.000000 8 O 2.337931 1.940692 0.000000 9 O 3.261519 2.062225 2.337291 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 1.035918 0.305044 0.042380 2 6 0 -1.054956 0.380969 -0.052497 3 6 0 -0.636168 -0.881676 0.059605 4 1 0 1.566635 0.540373 1.003479 5 1 0 -2.387834 0.436236 0.013191 6 1 0 -1.574496 -1.692512 0.122381 7 1 0 1.658902 0.448579 -0.841036 8 8 0 0.656913 -1.019763 -0.062398 9 8 0 -0.073409 1.199925 -0.011970 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7808799 8.5477965 4.7237453 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 181.3822356876 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.53D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815B3LYPmindioxole4MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982692 0.000543 0.001216 -0.185244 Ang= 21.35 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) = -267.020899457 A.U. after 14 cycles NFock= 14 Conv=0.18D-08 -V/T= 2.0078 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 0.073551300 0.010133781 0.002286069 2 6 -0.175055941 -0.026421217 0.017836230 3 6 -0.166397320 0.014405176 -0.001838792 4 1 -0.004826210 -0.005688440 -0.011482660 5 1 0.090943937 -0.009116278 -0.004763196 6 1 0.075033044 -0.000053010 -0.005367199 7 1 0.013532811 0.009680057 0.003073273 8 8 0.023822785 -0.041703400 0.009428319 9 8 0.069395593 0.048763331 -0.009172044 ------------------------------------------------------------------- Cartesian Forces: Max 0.175055941 RMS 0.057497164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104953566 RMS 0.033408877 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00426 0.00633 0.00878 0.01117 0.06903 Eigenvalues --- 0.07647 0.08107 0.08882 0.09526 0.11966 Eigenvalues --- 0.12342 0.18487 0.21298 0.25256 0.30628 Eigenvalues --- 0.32930 0.33941 0.34272 0.39134 0.43151 Eigenvalues --- 0.55813 RFO step: Lambda=-1.01446649D-01 EMin= 4.25970081D-03 Quartic linear search produced a step of -0.15885. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.817 Iteration 1 RMS(Cart)= 0.07816561 RMS(Int)= 0.01241063 Iteration 2 RMS(Cart)= 0.01240871 RMS(Int)= 0.00060460 Iteration 3 RMS(Cart)= 0.00010949 RMS(Int)= 0.00059890 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00059890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12185 -0.01236 -0.00996 -0.01908 -0.02904 2.09281 R2 2.06070 0.00479 0.00111 0.00737 0.00848 2.06918 R3 2.61147 0.04969 0.01758 0.07438 0.09221 2.70369 R4 2.69534 0.02200 0.01026 0.03187 0.04256 2.73790 R5 2.52278 0.00456 0.07265 -0.07182 0.00041 2.52319 R6 2.52399 -0.08752 -0.08246 -0.10629 -0.18875 2.33524 R7 2.41690 0.10495 0.02301 0.13477 0.15776 2.57467 R8 2.34650 -0.07045 0.05775 -0.30938 -0.25163 2.09487 R9 2.46826 0.07739 0.01304 0.09218 0.10492 2.57318 A1 1.97775 -0.00769 -0.00207 -0.01858 -0.02043 1.95732 A2 1.97735 0.00001 0.01956 -0.02076 -0.00153 1.97583 A3 1.84288 0.01075 -0.00260 0.02222 0.01827 1.86114 A4 1.79409 0.02155 0.00361 0.06514 0.06928 1.86337 A5 1.90803 0.00282 -0.00512 0.01269 0.00890 1.91693 A6 1.96631 -0.02886 -0.01554 -0.06306 -0.07798 1.88832 A7 1.92629 0.03394 -0.02775 0.15413 0.12667 2.05296 A8 1.94144 -0.00078 -0.01757 0.02361 0.00545 1.94688 A9 1.96579 0.04291 -0.03190 0.15248 0.12101 2.08679 A10 1.98527 -0.02444 -0.01854 -0.02931 -0.04872 1.93655 A11 1.73461 0.03708 0.02675 0.05928 0.08591 1.82052 A12 1.76843 0.01821 0.02473 0.01777 0.04284 1.81128 A13 3.86773 0.03316 -0.04533 0.17774 0.13212 3.99985 A14 3.95106 0.01848 -0.05044 0.12316 0.07229 4.02335 A15 3.29254 -0.00179 -0.00517 0.00082 -0.00396 3.28858 A16 3.26170 -0.00188 -0.00190 -0.00226 -0.00376 3.25793 D1 1.90978 -0.00241 -0.00648 -0.00445 -0.00957 1.90021 D2 -2.23255 0.00238 0.00630 0.00439 0.01175 -2.22080 D3 -0.18095 0.00473 -0.00455 0.02791 0.02245 -0.15850 D4 -2.09326 0.00675 -0.01025 0.03780 0.02777 -2.06549 D5 2.05665 0.00804 -0.00375 0.03988 0.03635 2.09300 D6 0.07360 -0.00370 0.00261 -0.01183 -0.00840 0.06520 D7 0.06420 0.00362 -0.00221 0.03247 0.03026 0.09445 D8 3.08568 0.00549 -0.00031 0.03472 0.03402 3.11970 D9 3.05484 0.00541 0.00296 0.03164 0.03421 3.08906 D10 -0.20685 0.00728 0.00486 0.03390 0.03798 -0.16888 D11 0.07010 0.00138 -0.00386 -0.00749 -0.01216 0.05794 D12 0.22664 -0.00308 0.00112 -0.02892 -0.02819 0.19846 Item Value Threshold Converged? Maximum Force 0.104954 0.000450 NO RMS Force 0.033409 0.000300 NO Maximum Displacement 0.215793 0.001800 NO RMS Displacement 0.074907 0.001200 NO Predicted change in Energy=-6.483683D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.077724 -0.012563 -0.004863 2 6 0 -0.991894 0.768269 -0.056492 3 6 0 -1.057763 -0.563182 0.019024 4 1 0 1.650851 -0.004595 0.942736 5 1 0 -2.051163 1.399787 0.022406 6 1 0 -2.047746 -1.060553 0.057226 7 1 0 1.731485 -0.052096 -0.882345 8 8 0 0.178084 -1.120042 -0.110317 9 8 0 0.297355 1.207934 -0.027895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.212619 0.000000 3 C 2.205461 1.335217 0.000000 4 H 1.107466 2.929143 2.915794 0.000000 5 H 3.432988 1.235755 2.200023 4.064998 0.000000 6 H 3.297074 2.114792 1.108559 3.946998 2.460589 7 H 1.094962 2.961727 2.975497 1.827479 4.151502 8 O 1.430729 2.222041 1.361668 2.126543 3.367001 9 O 1.448834 1.362456 2.230560 2.060171 2.356878 6 7 8 9 6 H 0.000000 7 H 4.022731 0.000000 8 O 2.232919 2.037055 0.000000 9 O 3.263859 2.091528 2.332486 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 1.150702 0.048691 0.037327 2 6 0 -0.986861 0.614369 -0.043396 3 6 0 -0.918055 -0.715531 0.053747 4 1 0 1.711100 0.129764 0.989095 5 1 0 -2.105418 1.136198 0.016735 6 1 0 -1.852801 -1.310215 0.092511 7 1 0 1.813349 0.061938 -0.834260 8 8 0 0.369065 -1.145959 -0.056687 9 8 0 0.250817 1.183101 -0.012083 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8936212 8.5610196 4.5038130 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 177.2030428704 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= 2.64D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815B3LYPmindioxole4MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991841 -0.001388 -0.000201 0.127472 Ang= -14.65 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) = -267.083402879 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0093 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 0.000653288 0.006279575 -0.001928277 2 6 -0.078581305 0.008005268 0.017543583 3 6 -0.039494190 0.024025599 -0.008650634 4 1 -0.002739248 -0.005888612 -0.004383238 5 1 0.071610616 -0.018824994 -0.004784780 6 1 0.026150115 -0.010985668 -0.002061177 7 1 0.003476198 0.002682798 0.002182628 8 8 0.011805498 -0.014246064 0.010288031 9 8 0.007119028 0.008952099 -0.008206137 ------------------------------------------------------------------- Cartesian Forces: Max 0.078581305 RMS 0.024227467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071309214 RMS 0.014857513 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.25D-02 DEPred=-6.48D-02 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 4.81D-01 DXNew= 8.4853D-01 1.4429D+00 Trust test= 9.64D-01 RLast= 4.81D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00435 0.00639 0.00878 0.01114 0.07434 Eigenvalues --- 0.07657 0.08337 0.09570 0.10231 0.11645 Eigenvalues --- 0.11787 0.18173 0.20727 0.22782 0.27416 Eigenvalues --- 0.32777 0.33362 0.33993 0.38870 0.43474 Eigenvalues --- 0.68252 RFO step: Lambda=-2.85034662D-02 EMin= 4.35146959D-03 Quartic linear search produced a step of 0.57757. Iteration 1 RMS(Cart)= 0.10659887 RMS(Int)= 0.02677115 Iteration 2 RMS(Cart)= 0.02502813 RMS(Int)= 0.00083909 Iteration 3 RMS(Cart)= 0.00017984 RMS(Int)= 0.00082588 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00082588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09281 -0.00521 -0.01677 -0.02056 -0.03733 2.05548 R2 2.06918 0.00023 0.00490 -0.00293 0.00197 2.07114 R3 2.70369 0.00113 0.05326 -0.02291 0.03053 2.73421 R4 2.73790 -0.00096 0.02458 -0.01069 0.01426 2.75216 R5 2.52319 -0.00049 0.00024 0.04350 0.04339 2.56659 R6 2.33524 -0.07131 -0.10902 -0.19468 -0.30370 2.03154 R7 2.57467 0.01072 0.09112 -0.03091 0.06023 2.63490 R8 2.09487 -0.01850 -0.14533 0.09375 -0.05158 2.04329 R9 2.57318 0.01603 0.06060 0.00399 0.06434 2.63752 A1 1.95732 -0.00201 -0.01180 -0.00890 -0.02081 1.93651 A2 1.97583 -0.00570 -0.00088 -0.03042 -0.03105 1.94478 A3 1.86114 0.00363 0.01055 0.01814 0.02801 1.88915 A4 1.86337 0.00400 0.04001 -0.00649 0.03357 1.89694 A5 1.91693 0.00001 0.00514 -0.00491 0.00134 1.91827 A6 1.88832 0.00013 -0.04504 0.03455 -0.01105 1.87728 A7 2.05296 0.02422 0.07316 0.15592 0.22978 2.28275 A8 1.94688 -0.00073 0.00315 -0.01429 -0.01255 1.93434 A9 2.08679 0.02384 0.06989 0.13661 0.20733 2.29413 A10 1.93655 -0.00271 -0.02814 0.02054 -0.00926 1.92729 A11 1.82052 0.00129 0.04962 -0.02684 0.02129 1.84181 A12 1.81128 0.00273 0.02474 0.00119 0.02477 1.83605 A13 3.99985 0.02348 0.07631 0.14163 0.21724 4.21709 A14 4.02335 0.02113 0.04175 0.15715 0.19807 4.22142 A15 3.28858 -0.00098 -0.00229 -0.03676 -0.03826 3.25032 A16 3.25793 -0.00062 -0.00217 -0.01814 -0.01952 3.23841 D1 1.90021 0.00349 -0.00553 0.05342 0.04867 1.94888 D2 -2.22080 0.00010 0.00679 0.01768 0.02569 -2.19512 D3 -0.15850 0.00231 0.01297 0.02633 0.03948 -0.11901 D4 -2.06549 0.00431 0.01604 0.03267 0.04938 -2.01611 D5 2.09300 0.00453 0.02099 0.03521 0.05663 2.14963 D6 0.06520 -0.00032 -0.00485 0.02616 0.02205 0.08725 D7 0.09445 0.00201 0.01747 0.03765 0.05513 0.14958 D8 3.11970 0.00263 0.01965 0.05579 0.07465 -3.08883 D9 3.08906 0.00299 0.01976 0.07441 0.09338 -3.10074 D10 -0.16888 0.00361 0.02193 0.09255 0.11291 -0.05597 D11 0.05794 -0.00126 -0.00702 -0.07089 -0.07944 -0.02150 D12 0.19846 -0.00327 -0.01628 -0.07242 -0.08995 0.10851 Item Value Threshold Converged? Maximum Force 0.071309 0.000450 NO RMS Force 0.014858 0.000300 NO Maximum Displacement 0.390808 0.001800 NO RMS Displacement 0.109341 0.001200 NO Predicted change in Energy=-2.714131D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.056420 0.004379 -0.006795 2 6 0 -1.069818 0.784383 -0.030864 3 6 0 -1.132306 -0.571621 0.013839 4 1 0 1.622791 0.014055 0.921778 5 1 0 -1.844357 1.526042 0.044985 6 1 0 -1.974621 -1.249584 0.015026 7 1 0 1.725561 -0.042559 -0.873553 8 8 0 0.148591 -1.120978 -0.060519 9 8 0 0.254671 1.218841 -0.064417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.264923 0.000000 3 C 2.263344 1.358179 0.000000 4 H 1.087712 2.958221 2.959380 0.000000 5 H 3.276072 1.075045 2.215441 3.882780 0.000000 6 H 3.280261 2.226611 1.081263 3.919229 2.778843 7 H 1.096003 3.034485 3.038877 1.799162 4.006062 8 O 1.446882 2.261814 1.395715 2.103918 3.315070 9 O 1.456379 1.394328 2.266183 2.072641 2.124208 6 7 8 9 6 H 0.000000 7 H 3.992221 0.000000 8 O 2.128445 2.076257 0.000000 9 O 3.327037 2.099844 2.342226 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 1.165821 -0.013245 0.033663 2 6 0 -0.987886 0.686284 -0.011937 3 6 0 -0.999738 -0.671293 0.026736 4 1 0 1.720796 0.013705 0.968754 5 1 0 -1.790637 1.397931 0.057852 6 1 0 -1.815866 -1.380475 0.015532 7 1 0 1.846099 -0.031201 -0.825477 8 8 0 0.301715 -1.171726 -0.034955 9 8 0 0.319588 1.170422 -0.028474 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7482337 8.3511006 4.3983420 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 175.5656026881 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= 2.51D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815B3LYPmindioxole4MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999546 -0.001029 0.000178 0.030112 Ang= -3.45 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) = -267.108107794 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0094 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 -0.018933439 0.004269920 -0.008958144 2 6 0.006685530 -0.034370955 0.006645520 3 6 0.007332524 0.031310171 -0.005390498 4 1 0.002450897 -0.003035119 0.006626552 5 1 -0.000037000 0.003729435 -0.001853001 6 1 0.003135301 -0.000254667 0.000791282 7 1 -0.000160733 0.001169675 0.000152597 8 8 0.000640777 0.008159634 0.003812214 9 8 -0.001113858 -0.010978093 -0.001826522 ------------------------------------------------------------------- Cartesian Forces: Max 0.034370955 RMS 0.010689833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030397399 RMS 0.006470622 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.47D-02 DEPred=-2.71D-02 R= 9.10D-01 TightC=F SS= 1.41D+00 RLast= 5.93D-01 DXNew= 1.4270D+00 1.7775D+00 Trust test= 9.10D-01 RLast= 5.93D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00442 0.00636 0.00873 0.01096 0.07433 Eigenvalues --- 0.07661 0.08504 0.09576 0.10185 0.11609 Eigenvalues --- 0.11728 0.18004 0.21712 0.24921 0.27782 Eigenvalues --- 0.32963 0.33579 0.33996 0.38809 0.43498 Eigenvalues --- 0.68852 RFO step: Lambda=-6.15571511D-03 EMin= 4.41605093D-03 Quartic linear search produced a step of -0.02161. Iteration 1 RMS(Cart)= 0.02750955 RMS(Int)= 0.00172747 Iteration 2 RMS(Cart)= 0.00146016 RMS(Int)= 0.00051107 Iteration 3 RMS(Cart)= 0.00000377 RMS(Int)= 0.00051105 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05548 0.00691 0.00081 0.01427 0.01507 2.07055 R2 2.07114 -0.00027 -0.00004 0.00009 0.00004 2.07119 R3 2.73421 -0.01269 -0.00066 -0.02492 -0.02537 2.70884 R4 2.75216 -0.01370 -0.00031 -0.03488 -0.03493 2.71723 R5 2.56659 -0.03040 -0.00094 -0.12715 -0.12837 2.43822 R6 2.03154 0.00247 0.00656 0.01219 0.01876 2.05030 R7 2.63490 -0.00818 -0.00130 -0.00112 -0.00255 2.63235 R8 2.04329 -0.00228 0.00111 -0.03240 -0.03128 2.01201 R9 2.63752 -0.00741 -0.00139 -0.00080 -0.00229 2.63523 A1 1.93651 0.00063 0.00045 0.00210 0.00261 1.93911 A2 1.94478 -0.00314 0.00067 -0.02442 -0.02409 1.92068 A3 1.88915 0.00204 -0.00061 0.01730 0.01698 1.90613 A4 1.89694 0.00130 -0.00073 0.02444 0.02427 1.92122 A5 1.91827 -0.00048 -0.00003 -0.00438 -0.00466 1.91361 A6 1.87728 -0.00039 0.00024 -0.01581 -0.01586 1.86141 A7 2.28275 0.00176 -0.00497 0.04310 0.03867 2.32142 A8 1.93434 0.00231 0.00027 0.01485 0.01404 1.94838 A9 2.29413 0.00056 -0.00448 0.03803 0.03408 2.32820 A10 1.92729 0.00336 0.00020 0.01000 0.00915 1.93645 A11 1.84181 -0.00320 -0.00046 -0.00033 -0.00174 1.84007 A12 1.83605 -0.00202 -0.00054 -0.00373 -0.00502 1.83103 A13 4.21709 0.00407 -0.00469 0.05795 0.05272 4.26980 A14 4.22142 0.00392 -0.00428 0.04803 0.04323 4.26465 A15 3.25032 -0.00100 0.00083 -0.11053 -0.10976 3.14056 A16 3.23841 -0.00019 0.00042 -0.04028 -0.03992 3.19849 D1 1.94888 0.00116 -0.00105 0.02335 0.02186 1.97074 D2 -2.19512 0.00079 -0.00056 0.02673 0.02561 -2.16951 D3 -0.11901 0.00071 -0.00085 0.02605 0.02424 -0.09478 D4 -2.01611 0.00260 -0.00107 0.05715 0.05555 -1.96056 D5 2.14963 0.00084 -0.00122 0.04642 0.04451 2.19414 D6 0.08725 -0.00022 -0.00048 0.02873 0.02722 0.11446 D7 0.14958 -0.00094 -0.00119 -0.05521 -0.05640 0.09317 D8 -3.08883 -0.00074 -0.00161 -0.01493 -0.01649 -3.10532 D9 -3.10074 0.00006 -0.00202 0.05532 0.05336 -3.04738 D10 -0.05597 0.00025 -0.00244 0.09560 0.09328 0.03731 D11 -0.02150 -0.00002 0.00172 -0.07544 -0.07442 -0.09592 D12 0.10851 -0.00043 0.00194 -0.07179 -0.07026 0.03825 Item Value Threshold Converged? Maximum Force 0.030397 0.000450 NO RMS Force 0.006471 0.000300 NO Maximum Displacement 0.071981 0.001800 NO RMS Displacement 0.028354 0.001200 NO Predicted change in Energy=-3.287549D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.047284 0.006252 -0.013562 2 6 0 -1.071873 0.746293 0.000423 3 6 0 -1.134813 -0.542404 0.007003 4 1 0 1.611618 0.014186 0.925585 5 1 0 -1.826337 1.524344 0.051208 6 1 0 -1.942991 -1.235387 -0.008103 7 1 0 1.719798 -0.041960 -0.877664 8 8 0 0.140930 -1.104130 -0.032834 9 8 0 0.243317 1.195764 -0.092576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244701 0.000000 3 C 2.250110 1.290250 0.000000 4 H 1.095689 2.931387 2.948978 0.000000 5 H 3.250615 1.084970 2.179818 3.855470 0.000000 6 H 3.237814 2.164711 1.064709 3.881810 2.762832 7 H 1.096025 3.030809 3.030162 1.807363 3.986375 8 O 1.433456 2.212704 1.394504 2.081375 3.284216 9 O 1.437896 1.392981 2.220447 2.074856 2.100501 6 7 8 9 6 H 0.000000 7 H 3.949231 0.000000 8 O 2.088196 2.082010 0.000000 9 O 3.270714 2.080461 2.302947 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 1.161807 -0.008990 0.030664 2 6 0 -0.984118 0.649458 0.019150 3 6 0 -0.997674 -0.640646 0.005308 4 1 0 1.709675 0.005740 0.979431 5 1 0 -1.768617 1.397307 0.068565 6 1 0 -1.778308 -1.363598 -0.034148 7 1 0 1.849998 -0.018012 -0.822320 8 8 0 0.299166 -1.152662 -0.020914 9 8 0 0.314229 1.150116 -0.044368 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8336850 8.7204691 4.5224689 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 177.8094218638 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= 1.99D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815B3LYPmindioxole4MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000439 0.000317 -0.000613 Ang= -0.09 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) = -267.107873751 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0084 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010928524 0.002757299 -0.001501055 2 6 0.000891989 0.056063286 -0.001202333 3 6 0.009887343 -0.043944281 0.000515433 4 1 0.002051204 -0.001300425 0.002047794 5 1 0.002207027 -0.003922148 -0.001825960 6 1 -0.008441391 -0.006020763 0.002195405 7 1 0.000504323 -0.000213359 -0.000037260 8 8 0.002292720 -0.001081456 -0.002452140 9 8 0.001535309 -0.002338153 0.002260116 ------------------------------------------------------------------- Cartesian Forces: Max 0.056063286 RMS 0.014240561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046722982 RMS 0.008418500 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 DE= 2.34D-04 DEPred=-3.29D-03 R=-7.12D-02 Trust test=-7.12D-02 RLast= 2.76D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.50239. Iteration 1 RMS(Cart)= 0.01447903 RMS(Int)= 0.00048247 Iteration 2 RMS(Cart)= 0.00032173 RMS(Int)= 0.00012978 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00012978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07055 0.00280 -0.00757 0.00000 -0.00757 2.06298 R2 2.07119 0.00035 -0.00002 0.00000 -0.00002 2.07117 R3 2.70884 0.00052 0.01275 0.00000 0.01269 2.72153 R4 2.71723 0.00035 0.01755 0.00000 0.01748 2.73471 R5 2.43822 0.04672 0.06449 0.00000 0.06457 2.50279 R6 2.05030 -0.00443 -0.00942 0.00000 -0.00942 2.04087 R7 2.63235 -0.00415 0.00128 0.00000 0.00131 2.63366 R8 2.01201 0.01030 0.01572 0.00000 0.01572 2.02772 R9 2.63523 -0.00322 0.00115 0.00000 0.00117 2.63640 A1 1.93911 -0.00039 -0.00131 0.00000 -0.00132 1.93779 A2 1.92068 -0.00339 0.01210 0.00000 0.01219 1.93287 A3 1.90613 -0.00096 -0.00853 0.00000 -0.00860 1.89754 A4 1.92122 -0.00293 -0.01220 0.00000 -0.01234 1.90888 A5 1.91361 -0.00293 0.00234 0.00000 0.00240 1.91601 A6 1.86141 0.01103 0.00797 0.00000 0.00804 1.86946 A7 2.32142 0.00212 -0.01943 0.00000 -0.01957 2.30185 A8 1.94838 -0.00642 -0.00706 0.00000 -0.00678 1.94160 A9 2.32820 0.00108 -0.01712 0.00000 -0.01725 2.31095 A10 1.93645 -0.00392 -0.00460 0.00000 -0.00433 1.93212 A11 1.84007 -0.00123 0.00088 0.00000 0.00112 1.84119 A12 1.83103 0.00059 0.00252 0.00000 0.00272 1.83375 A13 4.26980 -0.00430 -0.02648 0.00000 -0.02635 4.24346 A14 4.26465 -0.00284 -0.02172 0.00000 -0.02158 4.24307 A15 3.14056 0.00053 0.05514 0.00000 0.05516 3.19572 A16 3.19849 0.00006 0.02005 0.00000 0.02007 3.21856 D1 1.97074 0.00245 -0.01098 0.00000 -0.01088 1.95986 D2 -2.16951 -0.00226 -0.01287 0.00000 -0.01273 -2.18223 D3 -0.09478 -0.00094 -0.01218 0.00000 -0.01194 -0.10672 D4 -1.96056 -0.00141 -0.02791 0.00000 -0.02778 -1.98834 D5 2.19414 0.00155 -0.02236 0.00000 -0.02219 2.17195 D6 0.11446 0.00028 -0.01367 0.00000 -0.01342 0.10105 D7 0.09317 -0.00149 0.02834 0.00000 0.02834 0.12151 D8 -3.10532 -0.00155 0.00828 0.00000 0.00827 -3.09705 D9 -3.04738 -0.00202 -0.02681 0.00000 -0.02682 -3.07421 D10 0.03731 -0.00208 -0.04686 0.00000 -0.04689 -0.00958 D11 -0.09592 0.00195 0.03739 0.00000 0.03757 -0.05835 D12 0.03825 0.00141 0.03530 0.00000 0.03541 0.07366 Item Value Threshold Converged? Maximum Force 0.046723 0.000450 NO RMS Force 0.008418 0.000300 NO Maximum Displacement 0.036587 0.001800 NO RMS Displacement 0.014359 0.001200 NO Predicted change in Energy=-1.781662D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.052058 0.005291 -0.010160 2 6 0 -1.070879 0.765654 -0.014997 3 6 0 -1.133624 -0.557034 0.010310 4 1 0 1.617480 0.014031 0.923644 5 1 0 -1.836100 1.525158 0.047889 6 1 0 -1.959055 -1.242601 0.003548 7 1 0 1.722837 -0.042423 -0.875622 8 8 0 0.144833 -1.112610 -0.046747 9 8 0 0.249382 1.207492 -0.078386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.255002 0.000000 3 C 2.256952 1.324417 0.000000 4 H 1.091681 2.945039 2.954466 0.000000 5 H 3.264172 1.079984 2.197819 3.870099 0.000000 6 H 3.259482 2.195970 1.073025 3.900936 2.770844 7 H 1.096014 3.032905 3.034645 1.803232 3.997026 8 O 1.440173 2.237596 1.395125 2.092765 3.300132 9 O 1.447146 1.393674 2.243686 2.073670 2.113312 6 7 8 9 6 H 0.000000 7 H 3.971107 0.000000 8 O 2.108500 2.079045 0.000000 9 O 3.299524 2.090202 2.322672 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 1.163918 -0.011183 0.032148 2 6 0 -0.986127 0.668183 0.003762 3 6 0 -0.998866 -0.656116 0.015942 4 1 0 1.715431 0.009848 0.974040 5 1 0 -1.780490 1.397489 0.062636 6 1 0 -1.797447 -1.372376 -0.009041 7 1 0 1.848112 -0.024975 -0.823967 8 8 0 0.300473 -1.162254 -0.027827 9 8 0 0.317132 1.160342 -0.036521 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7889223 8.5326720 4.4587770 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 176.6607763908 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 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815B3LYPmindioxole4MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000179 0.000154 -0.000287 Ang= -0.04 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000262 -0.000162 0.000325 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.109682425 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015101193 0.003518876 -0.005217414 2 6 0.003602432 0.006486905 0.002533476 3 6 0.008892154 -0.002220513 -0.002222074 4 1 0.002209712 -0.002193185 0.004315726 5 1 0.001267819 -0.000064344 -0.001940977 6 1 -0.002530198 -0.002942701 0.001554646 7 1 0.000170030 0.000501343 0.000056768 8 8 0.001428487 0.003729026 0.000733178 9 8 0.000060755 -0.006815407 0.000186670 ------------------------------------------------------------------- Cartesian Forces: Max 0.015101193 RMS 0.004440953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007117774 RMS 0.002733069 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 6 8 ITU= 0 -1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00438 0.00637 0.00914 0.01171 0.07443 Eigenvalues --- 0.07648 0.08433 0.09638 0.10220 0.11349 Eigenvalues --- 0.11644 0.19754 0.22732 0.27484 0.30969 Eigenvalues --- 0.33010 0.33979 0.38417 0.43466 0.50880 Eigenvalues --- 0.64590 RFO step: Lambda=-1.40873454D-03 EMin= 4.38228073D-03 Quartic linear search produced a step of -0.00003. Iteration 1 RMS(Cart)= 0.04508370 RMS(Int)= 0.00213573 Iteration 2 RMS(Cart)= 0.00233534 RMS(Int)= 0.00014269 Iteration 3 RMS(Cart)= 0.00000641 RMS(Int)= 0.00014252 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06298 0.00482 0.00000 0.01465 0.01465 2.07763 R2 2.07117 0.00004 0.00000 0.00075 0.00075 2.07191 R3 2.72153 -0.00654 0.00000 -0.01793 -0.01783 2.70370 R4 2.73471 -0.00712 0.00000 -0.02500 -0.02488 2.70983 R5 2.50279 0.00420 0.00000 0.00284 0.00271 2.50549 R6 2.04087 -0.00106 0.00000 0.00072 0.00072 2.04159 R7 2.63366 -0.00620 0.00000 -0.00466 -0.00470 2.62896 R8 2.02772 0.00382 0.00000 0.00592 0.00592 2.03364 R9 2.63640 -0.00531 0.00000 -0.00571 -0.00576 2.63064 A1 1.93779 0.00012 0.00000 -0.00473 -0.00472 1.93307 A2 1.93287 -0.00322 0.00000 -0.02819 -0.02823 1.90464 A3 1.89754 0.00070 0.00000 0.01481 0.01495 1.91248 A4 1.90888 -0.00059 0.00000 0.01344 0.01348 1.92236 A5 1.91601 -0.00160 0.00000 -0.00703 -0.00715 1.90887 A6 1.86946 0.00473 0.00000 0.01226 0.01221 1.88166 A7 2.30185 0.00180 0.00000 0.02769 0.02787 2.32973 A8 1.94160 -0.00157 0.00000 -0.00338 -0.00375 1.93785 A9 2.31095 0.00061 0.00000 0.02147 0.02166 2.33261 A10 1.93212 0.00019 0.00000 -0.00251 -0.00290 1.92922 A11 1.84119 -0.00245 0.00000 -0.00572 -0.00602 1.83517 A12 1.83375 -0.00089 0.00000 -0.00193 -0.00215 1.83160 A13 4.24346 0.00023 0.00000 0.02431 0.02412 4.26758 A14 4.24307 0.00080 0.00000 0.01896 0.01876 4.26183 A15 3.19572 -0.00036 0.00000 -0.10025 -0.10028 3.09544 A16 3.21856 -0.00015 0.00000 -0.05605 -0.05608 3.16248 D1 1.95986 0.00168 0.00000 -0.01140 -0.01156 1.94830 D2 -2.18223 -0.00070 0.00000 -0.02689 -0.02705 -2.20929 D3 -0.10672 -0.00021 0.00000 -0.02092 -0.02093 -0.12765 D4 -1.98834 0.00065 0.00000 0.01081 0.01069 -1.97765 D5 2.17195 0.00104 0.00000 0.01164 0.01154 2.18349 D6 0.10105 -0.00011 0.00000 -0.00768 -0.00776 0.09329 D7 0.12151 -0.00127 0.00000 -0.20826 -0.20826 -0.08675 D8 -3.09705 -0.00112 0.00000 -0.15221 -0.15218 3.03395 D9 -3.07421 -0.00091 0.00000 -0.10800 -0.10798 3.10100 D10 -0.00958 -0.00075 0.00000 -0.05195 -0.05190 -0.06148 D11 -0.05835 0.00075 0.00000 0.03667 0.03667 -0.02167 D12 0.07366 0.00036 0.00000 0.04367 0.04355 0.11721 Item Value Threshold Converged? Maximum Force 0.007118 0.000450 NO RMS Force 0.002733 0.000300 NO Maximum Displacement 0.142987 0.001800 NO RMS Displacement 0.046125 0.001200 NO Predicted change in Energy=-7.761104D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.037788 0.009168 -0.016467 2 6 0 -1.070828 0.766819 -0.002012 3 6 0 -1.131004 -0.557573 0.013517 4 1 0 1.599873 -0.043402 0.926957 5 1 0 -1.819984 1.544823 -0.027776 6 1 0 -1.940939 -1.263695 0.072781 7 1 0 1.719178 0.006222 -0.875427 8 8 0 0.144240 -1.105635 -0.092566 9 8 0 0.248609 1.206231 -0.039529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.240648 0.000000 3 C 2.241819 1.325849 0.000000 4 H 1.099433 2.941442 2.925138 0.000000 5 H 3.244260 1.080365 2.212796 3.889652 0.000000 6 H 3.240519 2.210357 1.076158 3.841364 2.812919 7 H 1.096409 3.020843 3.038359 1.807010 3.951136 8 O 1.430736 2.233982 1.392075 2.070419 3.299591 9 O 1.433978 1.391188 2.239899 2.078844 2.096154 6 7 8 9 6 H 0.000000 7 H 3.988515 0.000000 8 O 2.097688 2.080752 0.000000 9 O 3.302615 2.073962 2.314828 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 1.151305 -0.009122 0.031194 2 6 0 -0.984345 0.668031 0.000096 3 6 0 -0.994695 -0.657516 0.026430 4 1 0 1.697237 -0.032490 0.985220 5 1 0 -1.761762 1.416795 -0.046425 6 1 0 -1.778326 -1.393360 0.077156 7 1 0 1.848261 0.006677 -0.815042 8 8 0 0.302115 -1.157635 -0.051274 9 8 0 0.318009 1.156887 -0.017129 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8873857 8.5525671 4.4917250 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 177.2250834752 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= 2.18D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815B3LYPmindioxole4MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002119 0.000552 -0.000240 Ang= -0.25 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) = -267.109709736 A.U. after 11 cycles NFock= 11 Conv=0.77D-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 -0.001988711 0.000581846 0.001208561 2 6 0.001286092 0.007588655 0.001796157 3 6 0.004036451 -0.003845209 -0.003000996 4 1 0.001151199 0.001088582 0.000335459 5 1 -0.000365986 -0.002287843 0.002594619 6 1 -0.002277890 0.000305740 -0.001584380 7 1 0.000207240 -0.001267733 -0.000082057 8 8 -0.000330375 0.001391487 0.002329583 9 8 -0.001718020 -0.003555525 -0.003596946 ------------------------------------------------------------------- Cartesian Forces: Max 0.007588655 RMS 0.002498019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002875206 RMS 0.001483938 Search for a local minimum. Step number 9 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 8 9 DE= -2.73D-05 DEPred=-7.76D-04 R= 3.52D-02 Trust test= 3.52D-02 RLast= 3.22D-01 DXMaxT set to 3.57D-01 ITU= -1 0 -1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00603 0.00793 0.00940 0.01748 0.07449 Eigenvalues --- 0.07687 0.09206 0.09661 0.10285 0.11403 Eigenvalues --- 0.12319 0.19576 0.21921 0.24864 0.28529 Eigenvalues --- 0.33020 0.33984 0.37975 0.43448 0.50684 Eigenvalues --- 0.61110 RFO step: Lambda=-9.80563366D-04 EMin= 6.02858858D-03 Quartic linear search produced a step of -0.48945. Iteration 1 RMS(Cart)= 0.04307362 RMS(Int)= 0.00157560 Iteration 2 RMS(Cart)= 0.00164283 RMS(Int)= 0.00068341 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00068341 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07763 0.00082 -0.00717 0.02036 0.01319 2.09082 R2 2.07191 0.00020 -0.00037 0.00091 0.00054 2.07246 R3 2.70370 -0.00077 0.00873 -0.02535 -0.01607 2.68763 R4 2.70983 -0.00074 0.01218 -0.03124 -0.01874 2.69109 R5 2.50549 0.00261 -0.00132 0.01740 0.01553 2.52103 R6 2.04159 -0.00146 -0.00035 0.01714 0.01679 2.05838 R7 2.62896 -0.00234 0.00230 -0.01579 -0.01383 2.61514 R8 2.03364 0.00143 -0.00290 0.01859 0.01570 2.04934 R9 2.63064 -0.00151 0.00282 -0.01385 -0.01106 2.61958 A1 1.93307 -0.00048 0.00231 -0.00695 -0.00470 1.92837 A2 1.90464 0.00189 0.01382 -0.02331 -0.00925 1.89539 A3 1.91248 -0.00083 -0.00732 0.01330 0.00596 1.91844 A4 1.92236 -0.00173 -0.00660 0.00272 -0.00394 1.91842 A5 1.90887 0.00118 0.00350 -0.00450 -0.00071 1.90816 A6 1.88166 -0.00002 -0.00597 0.01954 0.01306 1.89472 A7 2.32973 -0.00118 -0.01364 0.01045 -0.00220 2.32753 A8 1.93785 -0.00139 0.00184 -0.00775 -0.00790 1.92995 A9 2.33261 -0.00193 -0.01060 0.00435 -0.00539 2.32721 A10 1.92922 0.00048 0.00142 0.00240 0.00209 1.93131 A11 1.83517 -0.00014 0.00295 -0.00881 -0.00694 1.82823 A12 1.83160 0.00117 0.00105 -0.00361 -0.00446 1.82713 A13 4.26758 -0.00257 -0.01181 0.00270 -0.01010 4.25748 A14 4.26183 -0.00146 -0.00918 0.00674 -0.00330 4.25853 A15 3.09544 -0.00033 0.04908 -0.06173 -0.01263 3.08281 A16 3.16248 -0.00096 0.02745 -0.05637 -0.02891 3.13357 D1 1.94830 0.00028 0.00566 0.00986 0.01565 1.96395 D2 -2.20929 -0.00020 0.01324 -0.01210 0.00151 -2.20777 D3 -0.12765 0.00022 0.01025 -0.00425 0.00624 -0.12141 D4 -1.97765 -0.00038 -0.00523 0.06748 0.06256 -1.91509 D5 2.18349 -0.00001 -0.00565 0.07052 0.06506 2.24855 D6 0.09329 0.00141 0.00380 0.05831 0.06249 0.15578 D7 -0.08675 0.00159 0.10193 -0.02060 0.08133 -0.00541 D8 3.03395 0.00255 0.07448 0.03578 0.11024 -3.13899 D9 3.10100 0.00191 0.05285 0.04113 0.09396 -3.08822 D10 -0.06148 0.00288 0.02540 0.09751 0.12287 0.06139 D11 -0.02167 -0.00263 -0.01795 -0.09468 -0.11197 -0.13364 D12 0.11721 -0.00186 -0.02132 -0.05698 -0.07827 0.03894 Item Value Threshold Converged? Maximum Force 0.002875 0.000450 NO RMS Force 0.001484 0.000300 NO Maximum Displacement 0.143444 0.001800 NO RMS Displacement 0.043168 0.001200 NO Predicted change in Energy=-8.499955D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.027487 0.012015 -0.020614 2 6 0 -1.061825 0.771107 0.009696 3 6 0 -1.121698 -0.561550 -0.003851 4 1 0 1.581043 -0.003175 0.937244 5 1 0 -1.818855 1.553342 0.048132 6 1 0 -1.942278 -1.270041 0.023571 7 1 0 1.723583 -0.031417 -0.866963 8 8 0 0.151322 -1.107731 -0.055953 9 8 0 0.248154 1.200409 -0.111783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.223143 0.000000 3 C 2.224467 1.334070 0.000000 4 H 1.106412 2.905961 2.915862 0.000000 5 H 3.237604 1.089249 2.227442 3.843510 0.000000 6 H 3.234984 2.222988 1.084464 3.854029 2.826186 7 H 1.096697 3.028378 3.020204 1.810050 3.987196 8 O 1.422231 2.237424 1.386221 2.061694 3.312663 9 O 1.424062 1.383872 2.234422 2.079824 2.103012 6 7 8 9 6 H 0.000000 7 H 3.970615 0.000000 8 O 2.101387 2.070796 0.000000 9 O 3.304457 2.065087 2.310844 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 1.138197 0.020828 0.039299 2 6 0 -0.994175 0.649538 0.030557 3 6 0 -0.971274 -0.683944 -0.001743 4 1 0 1.669872 0.025862 1.009579 5 1 0 -1.798765 1.383123 0.061436 6 1 0 -1.746920 -1.441859 -0.002774 7 1 0 1.854572 0.032495 -0.791010 8 8 0 0.333912 -1.150030 -0.031127 9 8 0 0.289183 1.160262 -0.054611 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9911475 8.5436632 4.5181761 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 177.6587615592 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815B3LYPmindioxole4MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.001071 0.001010 -0.012295 Ang= 1.42 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) = -267.109725571 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010631993 -0.000190983 0.004148265 2 6 -0.008943037 0.000887199 -0.003061812 3 6 -0.005055120 0.000996616 0.004009410 4 1 -0.000339253 0.001323132 -0.002575866 5 1 0.004072018 -0.006804248 -0.000842139 6 1 0.002394739 0.004094699 0.000764559 7 1 0.000572935 -0.000091326 0.000309969 8 8 -0.003826946 -0.001198204 -0.004852038 9 8 0.000492671 0.000983116 0.002099652 ------------------------------------------------------------------- Cartesian Forces: Max 0.010631993 RMS 0.003867698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007746214 RMS 0.002697953 Search for a local minimum. Step number 10 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 8 9 10 DE= -1.58D-05 DEPred=-8.50D-04 R= 1.86D-02 Trust test= 1.86D-02 RLast= 2.78D-01 DXMaxT set to 1.78D-01 ITU= -1 -1 0 -1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00569 0.00802 0.00933 0.03379 0.07388 Eigenvalues --- 0.07689 0.09352 0.09576 0.10045 0.11530 Eigenvalues --- 0.12348 0.20420 0.23403 0.28144 0.29732 Eigenvalues --- 0.33840 0.34178 0.37722 0.43525 0.52951 Eigenvalues --- 0.61110 RFO step: Lambda=-3.57931818D-04 EMin= 5.68815277D-03 Quartic linear search produced a step of -0.49482. Iteration 1 RMS(Cart)= 0.01795405 RMS(Int)= 0.00034095 Iteration 2 RMS(Cart)= 0.00026925 RMS(Int)= 0.00022432 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00022432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09082 -0.00242 -0.00653 -0.00298 -0.00950 2.08131 R2 2.07246 0.00013 -0.00027 0.00020 -0.00007 2.07239 R3 2.68763 0.00546 0.00795 0.00440 0.01217 2.69980 R4 2.69109 0.00301 0.00927 0.00304 0.01225 2.70334 R5 2.52103 -0.00569 -0.00769 -0.00184 -0.00938 2.51165 R6 2.05838 -0.00775 -0.00831 -0.01497 -0.02328 2.03510 R7 2.61514 0.00446 0.00684 0.00178 0.00877 2.62390 R8 2.04934 -0.00447 -0.00777 -0.00089 -0.00866 2.04068 R9 2.61958 0.00236 0.00547 0.00087 0.00631 2.62589 A1 1.92837 -0.00086 0.00233 -0.00162 0.00071 1.92908 A2 1.89539 0.00274 0.00458 0.01236 0.01682 1.91221 A3 1.91844 0.00093 -0.00295 -0.00095 -0.00387 1.91457 A4 1.91842 0.00155 0.00195 -0.00441 -0.00245 1.91597 A5 1.90816 0.00114 0.00035 0.00310 0.00333 1.91148 A6 1.89472 -0.00557 -0.00646 -0.00859 -0.01486 1.87986 A7 2.32753 -0.00211 0.00109 -0.01468 -0.01391 2.31361 A8 1.92995 0.00052 0.00391 -0.00362 0.00093 1.93088 A9 2.32721 -0.00167 0.00267 -0.01388 -0.01145 2.31576 A10 1.93131 0.00012 -0.00103 0.00081 0.00026 1.93157 A11 1.82823 0.00267 0.00343 0.00295 0.00663 1.83486 A12 1.82713 0.00226 0.00221 0.00486 0.00779 1.83492 A13 4.25748 -0.00159 0.00500 -0.01830 -0.01298 4.24449 A14 4.25853 -0.00154 0.00163 -0.01307 -0.01120 4.24733 A15 3.08281 0.00081 0.00625 0.02864 0.03485 3.11766 A16 3.13357 0.00065 0.01430 0.00293 0.01719 3.15076 D1 1.96395 -0.00158 -0.00774 -0.01746 -0.02529 1.93866 D2 -2.20777 0.00002 -0.00075 -0.01443 -0.01531 -2.22309 D3 -0.12141 -0.00106 -0.00309 -0.01849 -0.02160 -0.14301 D4 -1.91509 -0.00071 -0.03096 0.01173 -0.01936 -1.93444 D5 2.24855 -0.00096 -0.03219 0.01236 -0.01990 2.22865 D6 0.15578 -0.00018 -0.03092 0.02103 -0.01006 0.14572 D7 -0.00541 -0.00053 -0.04025 0.03563 -0.00462 -0.01003 D8 -3.13899 -0.00118 -0.05455 0.03270 -0.02181 3.12239 D9 -3.08822 -0.00134 -0.04650 0.00699 -0.03947 -3.12769 D10 0.06139 -0.00200 -0.06080 0.00406 -0.05666 0.00473 D11 -0.13364 0.00080 0.05541 -0.01599 0.03922 -0.09442 D12 0.03894 0.00204 0.03873 0.00936 0.04825 0.08719 Item Value Threshold Converged? Maximum Force 0.007746 0.000450 NO RMS Force 0.002698 0.000300 NO Maximum Displacement 0.047235 0.001800 NO RMS Displacement 0.017874 0.001200 NO Predicted change in Energy=-5.805141D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.038156 0.009855 -0.017592 2 6 0 -1.067398 0.770074 -0.001843 3 6 0 -1.126513 -0.557712 0.001453 4 1 0 1.588547 -0.011330 0.936173 5 1 0 -1.826634 1.533083 0.032160 6 1 0 -1.950911 -1.253726 0.047058 7 1 0 1.734464 -0.022595 -0.864214 8 8 0 0.147792 -1.105645 -0.080948 9 8 0 0.249430 1.200954 -0.092769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.238647 0.000000 3 C 2.237920 1.329106 0.000000 4 H 1.101384 2.923100 2.922976 0.000000 5 H 3.244953 1.076929 2.205116 3.855634 0.000000 6 H 3.245819 2.208790 1.079883 3.855106 2.789619 7 H 1.096662 3.036847 3.036596 1.806326 3.988112 8 O 1.428671 2.236352 1.389559 2.075533 3.297581 9 O 1.430544 1.388511 2.234951 2.078843 2.106172 6 7 8 9 6 H 0.000000 7 H 3.991001 0.000000 8 O 2.107812 2.074615 0.000000 9 O 3.299471 2.073047 2.308868 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 1.149482 0.004294 0.042701 2 6 0 -0.990576 0.660761 0.015445 3 6 0 -0.984750 -0.668329 0.012336 4 1 0 1.679522 0.005310 1.008155 5 1 0 -1.786771 1.385630 0.035817 6 1 0 -1.774920 -1.403963 0.037265 7 1 0 1.864667 0.010025 -0.788650 8 8 0 0.316307 -1.153006 -0.044359 9 8 0 0.305264 1.155835 -0.045075 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8912450 8.5806414 4.5022027 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 177.3854396482 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815B3LYPmindioxole4MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.000049 -0.000102 0.006814 Ang= -0.78 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) = -267.110301342 A.U. after 11 cycles NFock= 11 Conv=0.49D-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 -0.000417236 0.000616724 -0.000022008 2 6 0.001428850 -0.001409337 -0.000043655 3 6 0.000239164 -0.000828259 0.000869065 4 1 0.000105178 0.000213499 0.000118520 5 1 -0.000569451 0.000783206 -0.000035968 6 1 0.000871513 0.000809783 -0.000277511 7 1 0.000119129 -0.000189541 0.000276851 8 8 -0.001419881 -0.000535646 -0.000740148 9 8 -0.000357266 0.000539572 -0.000145145 ------------------------------------------------------------------- Cartesian Forces: Max 0.001428850 RMS 0.000666737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001198957 RMS 0.000421324 Search for a local minimum. Step number 11 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 6 8 9 10 11 DE= -5.76D-04 DEPred=-5.81D-04 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 3.0000D-01 3.7137D-01 Trust test= 9.92D-01 RLast= 1.24D-01 DXMaxT set to 3.00D-01 ITU= 1 -1 -1 0 -1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00539 0.00818 0.00968 0.03352 0.07446 Eigenvalues --- 0.07695 0.09000 0.09481 0.11459 0.11520 Eigenvalues --- 0.12327 0.21937 0.25743 0.28534 0.31964 Eigenvalues --- 0.33216 0.34101 0.37795 0.43346 0.52225 Eigenvalues --- 0.61001 RFO step: Lambda=-7.00654887D-05 EMin= 5.38638982D-03 Quartic linear search produced a step of -0.00638. Iteration 1 RMS(Cart)= 0.01066700 RMS(Int)= 0.00009995 Iteration 2 RMS(Cart)= 0.00010955 RMS(Int)= 0.00004463 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08131 0.00015 0.00006 0.00109 0.00115 2.08246 R2 2.07239 -0.00013 0.00000 -0.00036 -0.00036 2.07204 R3 2.69980 0.00075 -0.00008 0.00163 0.00153 2.70133 R4 2.70334 -0.00011 -0.00008 -0.00130 -0.00139 2.70195 R5 2.51165 -0.00022 0.00006 0.00125 0.00134 2.51298 R6 2.03510 0.00096 0.00015 0.00368 0.00382 2.03893 R7 2.62390 -0.00059 -0.00006 -0.00266 -0.00270 2.62120 R8 2.04068 -0.00120 0.00006 -0.01223 -0.01217 2.02851 R9 2.62589 -0.00118 -0.00004 -0.00350 -0.00354 2.62235 A1 1.92908 -0.00014 0.00000 -0.00241 -0.00241 1.92666 A2 1.91221 0.00014 -0.00011 0.00260 0.00252 1.91473 A3 1.91457 -0.00020 0.00002 -0.00108 -0.00102 1.91355 A4 1.91597 -0.00020 0.00002 -0.00163 -0.00158 1.91439 A5 1.91148 0.00009 -0.00002 0.00192 0.00193 1.91342 A6 1.87986 0.00032 0.00009 0.00068 0.00064 1.88050 A7 2.31361 -0.00012 0.00009 -0.00106 -0.00095 2.31267 A8 1.93088 0.00055 -0.00001 0.00113 0.00108 1.93196 A9 2.31576 -0.00016 0.00007 -0.00274 -0.00264 2.31312 A10 1.93157 0.00021 0.00000 -0.00020 -0.00026 1.93131 A11 1.83486 -0.00045 -0.00004 -0.00327 -0.00346 1.83140 A12 1.83492 -0.00066 -0.00005 -0.00345 -0.00363 1.83130 A13 4.24449 0.00043 0.00008 0.00007 0.00013 4.24463 A14 4.24733 0.00006 0.00007 -0.00294 -0.00290 4.24443 A15 3.11766 -0.00005 -0.00022 -0.00455 -0.00477 3.11289 A16 3.15076 0.00017 -0.00011 0.01347 0.01336 3.16413 D1 1.93866 -0.00018 0.00016 -0.02976 -0.02962 1.90904 D2 -2.22309 -0.00039 0.00010 -0.03212 -0.03201 -2.25509 D3 -0.14301 -0.00021 0.00014 -0.03033 -0.03020 -0.17320 D4 -1.93444 -0.00011 0.00012 0.02508 0.02522 -1.90923 D5 2.22865 0.00014 0.00013 0.02752 0.02762 2.25627 D6 0.14572 0.00014 0.00006 0.02799 0.02805 0.17377 D7 -0.01003 0.00006 0.00003 0.00483 0.00486 -0.00517 D8 3.12239 -0.00011 0.00014 -0.00864 -0.00850 3.11389 D9 -3.12769 0.00011 0.00025 0.00939 0.00963 -3.11805 D10 0.00473 -0.00006 0.00036 -0.00409 -0.00373 0.00100 D11 -0.09442 -0.00007 -0.00025 -0.01510 -0.01533 -0.10976 D12 0.08719 0.00014 -0.00031 0.02138 0.02104 0.10823 Item Value Threshold Converged? Maximum Force 0.001199 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.032272 0.001800 NO RMS Displacement 0.010689 0.001200 NO Predicted change in Energy=-3.514136D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.035548 0.009912 -0.020653 2 6 0 -1.065283 0.768877 0.000547 3 6 0 -1.124617 -0.559604 0.005368 4 1 0 1.573247 -0.009168 0.941063 5 1 0 -1.826233 1.532755 0.040342 6 1 0 -1.945863 -1.249123 0.054284 7 1 0 1.745174 -0.024379 -0.855824 8 8 0 0.146452 -1.106752 -0.098026 9 8 0 0.248507 1.200439 -0.107624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.233824 0.000000 3 C 2.234131 1.329814 0.000000 4 H 1.101990 2.907192 2.908088 0.000000 5 H 3.242309 1.078953 2.207137 3.839960 0.000000 6 H 3.237221 2.202416 1.073441 3.835102 2.784484 7 H 1.096474 3.043237 3.043652 1.805158 3.997841 8 O 1.429482 2.235174 1.387688 2.078495 3.298125 9 O 1.429808 1.387079 2.235170 2.077939 2.106389 6 7 8 9 6 H 0.000000 7 H 3.994001 0.000000 8 O 2.102677 2.074054 0.000000 9 O 3.292693 2.073643 2.309467 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 1.146775 0.004059 0.050995 2 6 0 -0.987970 0.661119 0.017793 3 6 0 -0.983389 -0.668686 0.017065 4 1 0 1.658811 0.006731 1.026800 5 1 0 -1.785604 1.387381 0.039324 6 1 0 -1.771505 -1.397067 0.041768 7 1 0 1.879349 0.007462 -0.764835 8 8 0 0.314859 -1.153691 -0.053642 9 8 0 0.305947 1.155759 -0.053629 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9171927 8.5719737 4.5097501 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 177.4848971281 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815B3LYPmindioxole4MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000125 0.000913 0.000332 Ang= 0.11 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) = -267.110329520 A.U. after 11 cycles NFock= 11 Conv=0.36D-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 0.000751343 0.000108744 -0.000311003 2 6 -0.000903217 -0.000761144 0.000202097 3 6 0.002360415 0.003372245 0.000313165 4 1 -0.000287533 -0.000060039 0.000229936 5 1 0.000376133 -0.000280483 0.000006104 6 1 -0.002672727 -0.002367413 0.000061188 7 1 -0.000154434 -0.000048154 0.000280393 8 8 0.000192063 -0.000248733 -0.000386401 9 8 0.000337958 0.000284977 -0.000395478 ------------------------------------------------------------------- Cartesian Forces: Max 0.003372245 RMS 0.001104982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003568294 RMS 0.000628714 Search for a local minimum. Step number 12 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 10 11 12 DE= -2.82D-05 DEPred=-3.51D-05 R= 8.02D-01 TightC=F SS= 1.41D+00 RLast= 7.96D-02 DXNew= 5.0454D-01 2.3875D-01 Trust test= 8.02D-01 RLast= 7.96D-02 DXMaxT set to 3.00D-01 ITU= 1 1 -1 -1 0 -1 1 1 0 0 1 0 Eigenvalues --- 0.00166 0.00801 0.00953 0.03286 0.07454 Eigenvalues --- 0.07718 0.09435 0.10201 0.11453 0.12025 Eigenvalues --- 0.21986 0.26279 0.28334 0.29940 0.32507 Eigenvalues --- 0.33760 0.37540 0.39720 0.46885 0.52521 Eigenvalues --- 0.62212 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-2.71753241D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82333 0.17667 Iteration 1 RMS(Cart)= 0.03449351 RMS(Int)= 0.00100180 Iteration 2 RMS(Cart)= 0.00111939 RMS(Int)= 0.00043890 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00043890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08246 0.00006 -0.00020 0.00344 0.00324 2.08570 R2 2.07204 -0.00031 0.00006 -0.00126 -0.00120 2.07084 R3 2.70133 0.00013 -0.00027 0.00377 0.00329 2.70462 R4 2.70195 0.00014 0.00025 -0.00516 -0.00507 2.69687 R5 2.51298 -0.00080 -0.00024 -0.00310 -0.00311 2.50988 R6 2.03893 -0.00046 -0.00068 -0.00228 -0.00295 2.03597 R7 2.62120 0.00057 0.00048 -0.00244 -0.00185 2.61935 R8 2.02851 0.00357 0.00215 0.00495 0.00710 2.03561 R9 2.62235 0.00041 0.00062 -0.00642 -0.00575 2.61660 A1 1.92666 0.00014 0.00043 -0.00506 -0.00465 1.92201 A2 1.91473 -0.00011 -0.00045 0.00562 0.00543 1.92016 A3 1.91355 0.00002 0.00018 -0.00070 -0.00021 1.91334 A4 1.91439 0.00002 0.00028 -0.00137 -0.00069 1.91370 A5 1.91342 0.00011 -0.00034 0.00646 0.00646 1.91988 A6 1.88050 -0.00018 -0.00011 -0.00491 -0.00631 1.87419 A7 2.31267 0.00003 0.00017 -0.00313 -0.00271 2.30996 A8 1.93196 0.00008 -0.00019 0.00026 -0.00046 1.93150 A9 2.31312 0.00006 0.00047 -0.00779 -0.00703 2.30609 A10 1.93131 0.00008 0.00005 -0.00136 -0.00189 1.92942 A11 1.83140 0.00003 0.00061 -0.00734 -0.00819 1.82321 A12 1.83130 -0.00004 0.00064 -0.00710 -0.00775 1.82355 A13 4.24463 0.00011 -0.00002 -0.00288 -0.00316 4.24147 A14 4.24443 0.00014 0.00051 -0.00915 -0.00892 4.23551 A15 3.11289 0.00000 0.00084 -0.00938 -0.00852 3.10436 A16 3.16413 0.00005 -0.00236 0.02898 0.02663 3.19076 D1 1.90904 -0.00027 0.00523 -0.09969 -0.09467 1.81438 D2 -2.25509 -0.00015 0.00565 -0.10325 -0.09741 -2.35250 D3 -0.17320 -0.00012 0.00533 -0.09915 -0.09374 -0.26695 D4 -1.90923 0.00034 -0.00445 0.09055 0.08623 -1.82300 D5 2.25627 0.00008 -0.00488 0.09315 0.08801 2.34429 D6 0.17377 0.00011 -0.00496 0.09402 0.08892 0.26269 D7 -0.00517 0.00005 -0.00086 0.01070 0.00984 0.00467 D8 3.11389 -0.00001 0.00150 -0.01828 -0.01679 3.09710 D9 -3.11805 0.00004 -0.00170 0.02007 0.01836 -3.09969 D10 0.00100 -0.00001 0.00066 -0.00890 -0.00827 -0.00727 D11 -0.10976 -0.00008 0.00271 -0.05393 -0.05121 -0.16096 D12 0.10823 0.00010 -0.00372 0.06738 0.06348 0.17171 Item Value Threshold Converged? Maximum Force 0.003568 0.000450 NO RMS Force 0.000629 0.000300 NO Maximum Displacement 0.103035 0.001800 NO RMS Displacement 0.034641 0.001200 NO Predicted change in Energy=-6.469096D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.032134 0.011799 -0.030804 2 6 0 -1.059766 0.766755 0.005229 3 6 0 -1.118802 -0.560077 0.013331 4 1 0 1.524447 -0.003335 0.956901 5 1 0 -1.819976 1.527511 0.069271 6 1 0 -1.946355 -1.246149 0.082720 7 1 0 1.783738 -0.027084 -0.827324 8 8 0 0.143797 -1.103746 -0.152549 9 8 0 0.247715 1.197283 -0.157296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.224253 0.000000 3 C 2.226098 1.328169 0.000000 4 H 1.103704 2.859524 2.861303 0.000000 5 H 3.231397 1.077391 2.202907 3.783721 0.000000 6 H 3.235230 2.200870 1.077197 3.788832 2.776571 7 H 1.095841 3.067383 3.068472 1.803123 4.025842 8 O 1.431225 2.229850 1.384647 2.085181 3.290763 9 O 1.427124 1.386100 2.232665 2.076767 2.106117 6 7 8 9 6 H 0.000000 7 H 4.028386 0.000000 8 O 2.108166 2.074592 0.000000 9 O 3.292705 2.075422 2.303379 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 1.141438 -0.015848 0.077830 2 6 0 -0.971174 0.677959 0.024922 3 6 0 -0.991858 -0.650042 0.029258 4 1 0 1.591269 -0.018824 1.085702 5 1 0 -1.755249 1.416177 0.057047 6 1 0 -1.801301 -1.360007 0.062499 7 1 0 1.927251 -0.031157 -0.685800 8 8 0 0.291972 -1.156453 -0.082890 9 8 0 0.328978 1.146627 -0.081048 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9467515 8.5841720 4.5357856 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 177.7246726264 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815B3LYPmindioxole4MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.000243 0.003033 0.009498 Ang= 1.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -267.110399007 A.U. after 11 cycles NFock= 11 Conv=0.92D-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 0.001079228 -0.001153345 -0.001129608 2 6 -0.001706894 0.001106555 0.000764359 3 6 -0.001829110 0.000613325 -0.000181686 4 1 -0.001266070 -0.000588473 0.000450771 5 1 -0.000333339 0.000729630 0.000107899 6 1 -0.000253966 -0.001099562 0.000034544 7 1 -0.001107301 0.000206755 0.000119532 8 8 0.003773683 -0.000924123 0.000587372 9 8 0.001643769 0.001109239 -0.000753183 ------------------------------------------------------------------- Cartesian Forces: Max 0.003773683 RMS 0.001179340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002727521 RMS 0.000853742 Search for a local minimum. Step number 13 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 10 11 12 13 DE= -6.95D-05 DEPred=-6.47D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 5.0454D-01 7.2936D-01 Trust test= 1.07D+00 RLast= 2.43D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 -1 -1 0 -1 1 1 0 0 1 0 Eigenvalues --- 0.00119 0.00811 0.00968 0.03390 0.07613 Eigenvalues --- 0.07895 0.09658 0.10956 0.11750 0.12998 Eigenvalues --- 0.22035 0.27142 0.28706 0.29472 0.33553 Eigenvalues --- 0.34952 0.36976 0.39373 0.47650 0.52836 Eigenvalues --- 0.84063 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-3.50771768D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.85467 0.03192 0.11342 Iteration 1 RMS(Cart)= 0.01625328 RMS(Int)= 0.00019398 Iteration 2 RMS(Cart)= 0.00023211 RMS(Int)= 0.00003552 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08570 -0.00015 -0.00060 0.00241 0.00181 2.08751 R2 2.07084 -0.00085 0.00021 -0.00227 -0.00206 2.06878 R3 2.70462 -0.00135 -0.00065 -0.00288 -0.00350 2.70112 R4 2.69687 0.00089 0.00089 -0.00301 -0.00211 2.69476 R5 2.50988 0.00194 0.00030 0.00216 0.00244 2.51232 R6 2.03597 0.00076 0.00000 -0.00067 -0.00068 2.03530 R7 2.61935 0.00179 0.00058 0.00063 0.00119 2.62054 R8 2.03561 0.00090 0.00035 -0.00214 -0.00179 2.03382 R9 2.61660 0.00273 0.00124 -0.00006 0.00119 2.61779 A1 1.92201 0.00103 0.00095 0.00387 0.00482 1.92683 A2 1.92016 -0.00124 -0.00107 -0.00469 -0.00576 1.91440 A3 1.91334 -0.00021 0.00015 0.00021 0.00032 1.91366 A4 1.91370 -0.00030 0.00028 -0.00012 0.00011 1.91381 A5 1.91988 -0.00047 -0.00116 0.00226 0.00110 1.92098 A6 1.87419 0.00118 0.00084 -0.00170 -0.00078 1.87341 A7 2.30996 0.00071 0.00050 -0.00001 0.00048 2.31045 A8 1.93150 -0.00087 -0.00006 -0.00461 -0.00464 1.92686 A9 2.30609 0.00067 0.00132 0.00060 0.00190 2.30799 A10 1.92942 0.00005 0.00030 0.00062 0.00096 1.93038 A11 1.82321 -0.00031 0.00158 -0.00722 -0.00551 1.81770 A12 1.82355 0.00001 0.00154 -0.00469 -0.00312 1.82043 A13 4.24147 -0.00015 0.00044 -0.00461 -0.00416 4.23731 A14 4.23551 0.00072 0.00163 0.00122 0.00287 4.23837 A15 3.10436 -0.00003 0.00178 -0.00881 -0.00703 3.09733 A16 3.19076 -0.00010 -0.00539 0.00360 -0.00178 3.18898 D1 1.81438 -0.00009 0.01712 -0.05653 -0.03937 1.77500 D2 -2.35250 0.00020 0.01779 -0.05480 -0.03699 -2.38950 D3 -0.26695 0.00016 0.01705 -0.05314 -0.03608 -0.30302 D4 -1.82300 0.00095 -0.01539 0.06192 0.04656 -1.77644 D5 2.34429 0.00011 -0.01592 0.05554 0.03966 2.38395 D6 0.26269 0.00004 -0.01610 0.05541 0.03937 0.30206 D7 0.00467 0.00003 -0.00198 -0.00185 -0.00384 0.00083 D8 3.09710 0.00013 0.00340 -0.00546 -0.00206 3.09504 D9 -3.09969 0.00006 -0.00376 0.00696 0.00319 -3.09650 D10 -0.00727 0.00016 0.00162 0.00335 0.00497 -0.00230 D11 -0.16096 0.00014 0.00918 -0.03639 -0.02714 -0.18810 D12 0.17171 -0.00025 -0.01161 0.03097 0.01936 0.19107 Item Value Threshold Converged? Maximum Force 0.002728 0.000450 NO RMS Force 0.000854 0.000300 NO Maximum Displacement 0.053299 0.001800 NO RMS Displacement 0.016302 0.001200 NO Predicted change in Energy=-3.201584D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.029733 0.011987 -0.036256 2 6 0 -1.057985 0.769004 0.007686 3 6 0 -1.115309 -0.559206 0.013818 4 1 0 1.496243 -0.004296 0.964935 5 1 0 -1.817552 1.528772 0.083907 6 1 0 -1.938631 -1.247446 0.096185 7 1 0 1.797412 -0.029094 -0.815656 8 8 0 0.145184 -1.102389 -0.173516 9 8 0 0.247837 1.195626 -0.181624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221164 0.000000 3 C 2.220354 1.329461 0.000000 4 H 1.104663 2.835207 2.834211 0.000000 5 H 3.228329 1.077033 2.204022 3.756028 0.000000 6 H 3.227211 2.202144 1.076252 3.754798 2.778885 7 H 1.094753 3.077035 3.074571 1.806051 4.037837 8 O 1.429370 2.232165 1.385274 2.080201 3.292660 9 O 1.426006 1.386729 2.230650 2.076759 2.108868 6 7 8 9 6 H 0.000000 7 H 4.034086 0.000000 8 O 2.106197 2.072236 0.000000 9 O 3.290353 2.074396 2.300321 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 1.137752 0.002088 0.089129 2 6 0 -0.981618 0.664124 0.029557 3 6 0 -0.979116 -0.665334 0.030924 4 1 0 1.553923 0.003152 1.112399 5 1 0 -1.777590 1.388619 0.068729 6 1 0 -1.773593 -1.390261 0.070984 7 1 0 1.944480 -0.001501 -0.650912 8 8 0 0.312411 -1.150490 -0.093832 9 8 0 0.311423 1.149830 -0.093525 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9623658 8.5816491 4.5477482 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 177.8124690468 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815B3LYPmindioxole4MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.000059 0.001576 -0.008020 Ang= -0.94 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) = -267.110441200 A.U. after 11 cycles NFock= 11 Conv=0.44D-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 0.001386506 -0.001224103 -0.000344042 2 6 -0.000867950 -0.001047928 0.000414374 3 6 -0.001639040 0.001160052 0.000167911 4 1 -0.000943818 -0.000134643 0.000000053 5 1 -0.000391809 0.000986479 0.000031246 6 1 -0.001035209 -0.001333279 0.000053629 7 1 -0.000816686 0.000411016 0.000015931 8 8 0.002560960 -0.000729034 0.000206532 9 8 0.001747047 0.001911440 -0.000545634 ------------------------------------------------------------------- Cartesian Forces: Max 0.002560960 RMS 0.001044984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002348541 RMS 0.000710208 Search for a local minimum. Step number 14 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -4.22D-05 DEPred=-3.20D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 8.4853D-01 3.1343D-01 Trust test= 1.32D+00 RLast= 1.04D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 -1 -1 0 -1 1 1 0 0 1 0 Eigenvalues --- 0.00165 0.00812 0.00978 0.03325 0.07640 Eigenvalues --- 0.08399 0.09553 0.10844 0.12011 0.12122 Eigenvalues --- 0.23869 0.27513 0.28186 0.32808 0.33044 Eigenvalues --- 0.33803 0.36150 0.39610 0.44290 0.61213 Eigenvalues --- 0.73303 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-2.66463473D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18144 -0.38851 -0.14470 0.35177 Iteration 1 RMS(Cart)= 0.00301291 RMS(Int)= 0.00031036 Iteration 2 RMS(Cart)= 0.00000965 RMS(Int)= 0.00031024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08751 -0.00040 -0.00074 -0.00004 -0.00078 2.08673 R2 2.06878 -0.00060 0.00000 -0.00148 -0.00148 2.06730 R3 2.70112 -0.00025 -0.00186 0.00051 -0.00120 2.69992 R4 2.69476 0.00075 0.00116 0.00006 0.00133 2.69609 R5 2.51232 0.00094 0.00062 0.00105 0.00151 2.51383 R6 2.03530 0.00097 -0.00086 0.00183 0.00097 2.03627 R7 2.62054 0.00197 0.00155 0.00168 0.00316 2.62369 R8 2.03382 0.00165 0.00249 0.00086 0.00335 2.03717 R9 2.61779 0.00235 0.00265 0.00147 0.00408 2.62186 A1 1.92683 0.00072 0.00269 0.00332 0.00602 1.93285 A2 1.91440 -0.00062 -0.00305 -0.00054 -0.00379 1.91061 A3 1.91366 -0.00030 0.00046 -0.00240 -0.00215 1.91151 A4 1.91381 0.00006 0.00072 0.00042 0.00087 1.91468 A5 1.92098 -0.00059 -0.00182 -0.00162 -0.00369 1.91729 A6 1.87341 0.00073 0.00094 0.00073 0.00259 1.87600 A7 2.31045 0.00034 0.00098 0.00202 0.00282 2.31326 A8 1.92686 0.00018 -0.00113 0.00219 0.00144 1.92830 A9 2.30799 0.00064 0.00273 -0.00013 0.00240 2.31040 A10 1.93038 -0.00054 0.00066 -0.00241 -0.00136 1.92903 A11 1.81770 0.00010 0.00191 -0.00212 0.00080 1.81850 A12 1.82043 -0.00041 0.00231 -0.00467 -0.00143 1.81900 A13 4.23731 0.00052 -0.00015 0.00422 0.00426 4.24156 A14 4.23837 0.00010 0.00339 -0.00254 0.00105 4.23942 A15 3.09733 -0.00005 0.00217 -0.00539 -0.00323 3.09410 A16 3.18898 -0.00001 -0.01054 0.00836 -0.00219 3.18679 D1 1.77500 -0.00023 0.02288 -0.02000 0.00302 1.77802 D2 -2.38950 0.00031 0.02472 -0.01597 0.00861 -2.38088 D3 -0.30302 0.00006 0.02349 -0.01725 0.00620 -0.29682 D4 -1.77644 0.00040 -0.01828 0.01813 -0.00026 -1.77671 D5 2.38395 0.00008 -0.02075 0.01660 -0.00398 2.37996 D6 0.30206 -0.00008 -0.02114 0.01657 -0.00449 0.29757 D7 0.00083 0.00002 -0.00444 0.00266 -0.00179 -0.00095 D8 3.09504 0.00002 0.00610 -0.00570 0.00041 3.09544 D9 -3.09650 0.00007 -0.00661 0.00805 0.00145 -3.09505 D10 -0.00230 0.00008 0.00393 -0.00031 0.00364 0.00134 D11 -0.18810 0.00014 0.01107 -0.01002 0.00095 -0.18716 D12 0.19107 -0.00016 -0.01703 0.01056 -0.00629 0.18478 Item Value Threshold Converged? Maximum Force 0.002349 0.000450 NO RMS Force 0.000710 0.000300 NO Maximum Displacement 0.008198 0.001800 NO RMS Displacement 0.003013 0.001200 NO Predicted change in Energy=-1.893083D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.030472 0.011707 -0.036292 2 6 0 -1.057871 0.768814 0.008583 3 6 0 -1.116330 -0.560150 0.013738 4 1 0 1.495607 -0.004492 0.965084 5 1 0 -1.815318 1.531667 0.082305 6 1 0 -1.940074 -1.250891 0.094088 7 1 0 1.793934 -0.027232 -0.818839 8 8 0 0.147164 -1.103369 -0.169178 9 8 0 0.249348 1.196905 -0.180011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221801 0.000000 3 C 2.222225 1.330259 0.000000 4 H 1.104250 2.834281 2.834790 0.000000 5 H 3.228446 1.077547 2.206578 3.755172 0.000000 6 H 3.230371 2.205629 1.078022 3.757133 2.785378 7 H 1.093970 3.074266 3.073569 1.808839 4.033476 8 O 1.428736 2.233557 1.387431 2.076627 3.295148 9 O 1.426711 1.388399 2.233799 2.075515 2.108014 6 7 8 9 6 H 0.000000 7 H 4.034054 0.000000 8 O 2.108942 2.071709 0.000000 9 O 3.295512 2.071801 2.302568 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 1.137962 -0.003859 0.087527 2 6 0 -0.978734 0.668966 0.030073 3 6 0 -0.983993 -0.661283 0.029367 4 1 0 1.553083 -0.005666 1.110776 5 1 0 -1.768914 1.400613 0.067690 6 1 0 -1.782323 -1.384733 0.067085 7 1 0 1.940282 -0.008955 -0.656132 8 8 0 0.307808 -1.152785 -0.091632 9 8 0 0.318000 1.149760 -0.092270 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9556346 8.5667733 4.5408861 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 177.7007910685 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815B3LYPmindioxole4MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000110 -0.000002 0.002480 Ang= -0.28 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) = -267.110469809 A.U. after 9 cycles NFock= 9 Conv=0.70D-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 0.000906289 -0.000670199 0.000307144 2 6 -0.000282819 -0.000846410 0.000028006 3 6 -0.000845701 0.001077187 0.000266449 4 1 -0.000250277 -0.000028938 -0.000159739 5 1 -0.000396544 0.000452822 0.000048333 6 1 -0.000057589 -0.000381244 0.000012550 7 1 -0.000135832 0.000114888 0.000041623 8 8 0.000789331 -0.000395675 -0.000249506 9 8 0.000273143 0.000677568 -0.000294860 ------------------------------------------------------------------- Cartesian Forces: Max 0.001077187 RMS 0.000479464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001016393 RMS 0.000277942 Search for a local minimum. Step number 15 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 10 11 12 13 14 15 DE= -2.86D-05 DEPred=-1.89D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 8.4853D-01 5.9628D-02 Trust test= 1.51D+00 RLast= 1.99D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 -1 -1 0 -1 1 1 0 0 1 0 Eigenvalues --- 0.00125 0.00815 0.00976 0.03445 0.07711 Eigenvalues --- 0.08397 0.09429 0.10138 0.11935 0.12261 Eigenvalues --- 0.23842 0.25673 0.30392 0.31628 0.32782 Eigenvalues --- 0.33755 0.36418 0.37986 0.42657 0.56243 Eigenvalues --- 0.58545 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.81814204D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.43685 0.07866 -0.31844 -0.16307 -0.03401 Iteration 1 RMS(Cart)= 0.01825601 RMS(Int)= 0.00039029 Iteration 2 RMS(Cart)= 0.00030027 RMS(Int)= 0.00030471 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00030471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08673 -0.00025 0.00127 -0.00092 0.00035 2.08708 R2 2.06730 -0.00013 -0.00195 -0.00038 -0.00233 2.06498 R3 2.69992 0.00000 -0.00163 0.00055 -0.00120 2.69871 R4 2.69609 0.00067 -0.00155 0.00242 0.00074 2.69684 R5 2.51383 -0.00022 0.00135 -0.00105 0.00045 2.51428 R6 2.03627 0.00060 -0.00038 0.00219 0.00181 2.03808 R7 2.62369 0.00073 0.00153 0.00127 0.00286 2.62655 R8 2.03717 0.00029 0.00153 -0.00042 0.00111 2.03827 R9 2.62186 0.00102 0.00114 0.00192 0.00311 2.62497 A1 1.93285 0.00011 0.00412 0.00087 0.00498 1.93783 A2 1.91061 -0.00003 -0.00347 0.00171 -0.00156 1.90905 A3 1.91151 0.00004 -0.00085 -0.00035 -0.00102 1.91048 A4 1.91468 0.00010 0.00025 0.00032 0.00082 1.91550 A5 1.91729 -0.00009 0.00029 -0.00133 -0.00078 1.91651 A6 1.87600 -0.00014 -0.00049 -0.00127 -0.00268 1.87332 A7 2.31326 0.00006 0.00091 -0.00017 0.00093 2.31420 A8 1.92830 -0.00005 -0.00182 0.00034 -0.00185 1.92645 A9 2.31040 0.00025 0.00056 0.00202 0.00277 2.31316 A10 1.92903 0.00003 -0.00048 -0.00022 -0.00107 1.92795 A11 1.81850 0.00007 -0.00422 -0.00101 -0.00617 1.81233 A12 1.81900 0.00007 -0.00388 -0.00123 -0.00605 1.81295 A13 4.24156 0.00001 -0.00090 0.00017 -0.00092 4.24065 A14 4.23942 0.00027 0.00008 0.00180 0.00169 4.24112 A15 3.09410 0.00003 -0.00688 0.00240 -0.00448 3.08962 A16 3.18679 0.00002 0.00383 0.00236 0.00619 3.19298 D1 1.77802 -0.00010 -0.03864 -0.01032 -0.04907 1.72895 D2 -2.38088 0.00008 -0.03559 -0.00794 -0.04339 -2.42427 D3 -0.29682 -0.00006 -0.03539 -0.01011 -0.04545 -0.34227 D4 -1.77671 0.00014 0.04174 0.00717 0.04903 -1.72767 D5 2.37996 0.00004 0.03699 0.00717 0.04402 2.42398 D6 0.29757 0.00005 0.03681 0.00828 0.04506 0.34262 D7 -0.00095 0.00000 -0.00065 0.00152 0.00087 -0.00009 D8 3.09544 -0.00001 -0.00448 -0.00084 -0.00533 3.09012 D9 -3.09505 -0.00003 0.00622 -0.00088 0.00534 -3.08971 D10 0.00134 -0.00004 0.00240 -0.00324 -0.00085 0.00050 D11 -0.18716 0.00001 -0.02419 -0.00325 -0.02724 -0.21440 D12 0.18478 0.00011 0.02046 0.00839 0.02866 0.21344 Item Value Threshold Converged? Maximum Force 0.001016 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.058387 0.001800 NO RMS Displacement 0.018332 0.001200 NO Predicted change in Energy=-1.408867D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.028687 0.011225 -0.041496 2 6 0 -1.055102 0.769416 0.010624 3 6 0 -1.113411 -0.559793 0.016420 4 1 0 1.464710 -0.004119 0.973112 5 1 0 -1.811164 1.533600 0.097612 6 1 0 -1.934236 -1.253262 0.109927 7 1 0 1.809840 -0.027620 -0.804626 8 8 0 0.147712 -1.102149 -0.195594 9 8 0 0.249897 1.195660 -0.206500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.218050 0.000000 3 C 2.217656 1.330500 0.000000 4 H 1.104436 2.806099 2.805484 0.000000 5 H 3.225171 1.078505 2.208109 3.723229 0.000000 6 H 3.225022 2.207706 1.078609 3.722671 2.789606 7 H 1.092738 3.083470 3.082648 1.811082 4.045134 8 O 1.428098 2.234288 1.389076 2.075097 3.297019 9 O 1.427104 1.389910 2.233812 2.075265 2.110607 6 7 8 9 6 H 0.000000 7 H 4.044343 0.000000 8 O 2.109664 2.070797 0.000000 9 O 3.296632 2.070649 2.300105 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 1.134461 0.000371 0.101478 2 6 0 -0.980498 0.665302 0.033957 3 6 0 -0.979875 -0.665198 0.033639 4 1 0 1.511187 -0.000341 1.139676 5 1 0 -1.773567 1.394849 0.078421 6 1 0 -1.773086 -1.394757 0.077868 7 1 0 1.959491 -0.000320 -0.615043 8 8 0 0.314288 -1.150195 -0.105833 9 8 0 0.314643 1.149910 -0.106088 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9634864 8.5572567 4.5517406 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 177.7200761309 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815B3LYPmindioxole4MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000057 0.001790 -0.002093 Ang= -0.32 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) = -267.110471083 A.U. after 11 cycles NFock= 11 Conv=0.49D-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 -0.000036414 -0.000304748 -0.000117407 2 6 0.000044547 -0.000150202 -0.000104147 3 6 -0.000540238 0.000051448 -0.000004338 4 1 -0.000028956 0.000051941 -0.000148682 5 1 0.000040305 -0.000068897 -0.000025819 6 1 0.000060783 0.000099314 -0.000022239 7 1 0.000134568 0.000041561 -0.000092275 8 8 0.000338779 0.000123706 0.000239901 9 8 -0.000013375 0.000155877 0.000275005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540238 RMS 0.000172209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000310074 RMS 0.000101216 Search for a local minimum. Step number 16 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -1.27D-06 DEPred=-1.41D-05 R= 9.04D-02 Trust test= 9.04D-02 RLast= 1.21D-01 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 1 1 -1 -1 0 -1 1 1 0 0 1 0 Eigenvalues --- 0.00283 0.00817 0.00985 0.03435 0.07859 Eigenvalues --- 0.08050 0.09138 0.09977 0.11797 0.12220 Eigenvalues --- 0.23868 0.24493 0.30500 0.30884 0.32950 Eigenvalues --- 0.33833 0.36323 0.37740 0.41965 0.54488 Eigenvalues --- 0.57637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.59950210D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.62642 0.40213 -0.27163 0.09331 0.14977 Iteration 1 RMS(Cart)= 0.01685585 RMS(Int)= 0.00027109 Iteration 2 RMS(Cart)= 0.00024637 RMS(Int)= 0.00018478 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00018478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08708 -0.00015 -0.00108 -0.00035 -0.00143 2.08565 R2 2.06498 0.00016 0.00151 0.00024 0.00175 2.06672 R3 2.69871 -0.00012 0.00077 -0.00026 0.00059 2.69931 R4 2.69684 0.00008 0.00103 0.00087 0.00198 2.69881 R5 2.51428 -0.00013 -0.00025 -0.00067 -0.00102 2.51326 R6 2.03808 -0.00008 -0.00004 -0.00008 -0.00012 2.03796 R7 2.62655 0.00006 -0.00099 0.00019 -0.00083 2.62571 R8 2.03827 -0.00011 -0.00095 0.00073 -0.00021 2.03806 R9 2.62497 0.00031 -0.00047 0.00067 0.00017 2.62514 A1 1.93783 -0.00003 -0.00216 -0.00029 -0.00244 1.93539 A2 1.90905 -0.00001 0.00106 -0.00023 0.00071 1.90975 A3 1.91048 -0.00009 0.00028 -0.00034 -0.00017 1.91031 A4 1.91550 0.00013 -0.00020 0.00047 0.00012 1.91562 A5 1.91651 0.00004 -0.00105 0.00063 -0.00057 1.91594 A6 1.87332 -0.00004 0.00221 -0.00024 0.00252 1.87584 A7 2.31420 -0.00007 0.00002 -0.00065 -0.00074 2.31346 A8 1.92645 0.00011 0.00193 -0.00034 0.00182 1.92826 A9 2.31316 0.00004 -0.00037 0.00070 0.00021 2.31337 A10 1.92795 -0.00014 0.00041 0.00053 0.00117 1.92913 A11 1.81233 0.00011 0.00489 0.00026 0.00572 1.81806 A12 1.81295 0.00003 0.00414 0.00076 0.00547 1.81842 A13 4.24065 0.00004 0.00195 -0.00099 0.00108 4.24172 A14 4.24112 -0.00011 0.00004 0.00123 0.00138 4.24250 A15 3.08962 -0.00002 0.00457 0.00076 0.00532 3.09494 A16 3.19298 0.00001 -0.00593 0.00097 -0.00496 3.18802 D1 1.72895 0.00002 0.04217 0.00149 0.04372 1.77268 D2 -2.42427 0.00006 0.04004 0.00129 0.04123 -2.38304 D3 -0.34227 0.00016 0.03996 0.00216 0.04209 -0.30018 D4 -1.72767 -0.00008 -0.04256 -0.00188 -0.04452 -1.77219 D5 2.42398 -0.00001 -0.03938 -0.00172 -0.04101 2.38297 D6 0.34262 -0.00017 -0.03985 -0.00249 -0.04232 0.30030 D7 -0.00009 0.00000 -0.00092 0.00090 -0.00002 -0.00011 D8 3.09012 -0.00001 0.00502 -0.00008 0.00494 3.09506 D9 -3.08971 0.00001 -0.00548 0.00014 -0.00534 -3.09505 D10 0.00050 0.00000 0.00045 -0.00083 -0.00038 0.00012 D11 -0.21440 0.00010 0.02447 0.00205 0.02641 -0.18798 D12 0.21344 -0.00009 -0.02510 -0.00070 -0.02570 0.18774 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.052284 0.001800 NO RMS Displacement 0.016827 0.001200 NO Predicted change in Energy=-7.500525D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.031191 0.010792 -0.036785 2 6 0 -1.058186 0.769365 0.008430 3 6 0 -1.116793 -0.559290 0.014399 4 1 0 1.492378 -0.005389 0.965789 5 1 0 -1.815882 1.533136 0.083167 6 1 0 -1.938857 -1.252645 0.095774 7 1 0 1.795406 -0.026900 -0.818228 8 8 0 0.147751 -1.103577 -0.171238 9 8 0 0.249924 1.197466 -0.181830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.223280 0.000000 3 C 2.222937 1.329960 0.000000 4 H 1.103680 2.832341 2.831912 0.000000 5 H 3.230750 1.078441 2.207192 3.753754 0.000000 6 H 3.230330 2.207201 1.078495 3.753125 2.788522 7 H 1.093663 3.075775 3.075323 1.809698 4.035794 8 O 1.428413 2.234832 1.389166 2.075299 3.297397 9 O 1.428150 1.389468 2.234415 2.075472 2.109610 6 7 8 9 6 H 0.000000 7 H 4.035167 0.000000 8 O 2.108897 2.071859 0.000000 9 O 3.297100 2.071856 2.303334 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 1.138451 0.001116 0.088603 2 6 0 -0.982844 0.664176 0.029986 3 6 0 -0.981278 -0.665783 0.029890 4 1 0 1.548825 0.001185 1.113153 5 1 0 -1.777245 1.392535 0.068132 6 1 0 -1.774059 -1.395986 0.068021 7 1 0 1.941969 0.001645 -0.653325 8 8 0 0.314422 -1.151444 -0.092900 9 8 0 0.312395 1.151889 -0.092957 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9462303 8.5606656 4.5375716 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 177.6253654042 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815B3LYPmindioxole4MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000008 -0.001601 -0.000462 Ang= -0.19 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) = -267.110476032 A.U. after 10 cycles NFock= 10 Conv=0.75D-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 -0.000032036 -0.000080511 0.000204156 2 6 0.000162768 -0.000049485 0.000034678 3 6 -0.000130540 -0.000130531 0.000068878 4 1 0.000084316 0.000023533 0.000009548 5 1 0.000068436 -0.000007441 -0.000001192 6 1 0.000046747 0.000056798 0.000000812 7 1 0.000020348 0.000019983 0.000041528 8 8 -0.000059294 0.000151234 -0.000185040 9 8 -0.000160745 0.000016421 -0.000173369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204156 RMS 0.000097257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119879 RMS 0.000058330 Search for a local minimum. Step number 17 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 DE= -4.95D-06 DEPred=-7.50D-06 R= 6.60D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 4.2426D-01 3.3403D-01 Trust test= 6.60D-01 RLast= 1.11D-01 DXMaxT set to 3.34D-01 ITU= 1 -1 1 1 1 1 1 -1 -1 0 -1 1 1 0 0 1 0 Eigenvalues --- 0.00304 0.00820 0.00990 0.03439 0.07921 Eigenvalues --- 0.09068 0.09407 0.10012 0.11807 0.12464 Eigenvalues --- 0.21802 0.27013 0.30715 0.32721 0.33488 Eigenvalues --- 0.33863 0.36176 0.37834 0.41266 0.53684 Eigenvalues --- 0.65888 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-5.12300152D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.60872 0.38232 0.02139 -0.07034 0.05791 Iteration 1 RMS(Cart)= 0.00552799 RMS(Int)= 0.00003736 Iteration 2 RMS(Cart)= 0.00002764 RMS(Int)= 0.00003015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08565 0.00004 0.00044 -0.00010 0.00034 2.08599 R2 2.06672 -0.00002 -0.00056 0.00009 -0.00047 2.06626 R3 2.69931 0.00001 -0.00003 -0.00036 -0.00038 2.69892 R4 2.69881 0.00002 -0.00064 0.00022 -0.00041 2.69841 R5 2.51326 -0.00003 0.00027 -0.00001 0.00025 2.51351 R6 2.03796 -0.00005 0.00008 -0.00023 -0.00014 2.03781 R7 2.62571 -0.00012 0.00027 -0.00013 0.00013 2.62585 R8 2.03806 -0.00007 0.00022 -0.00043 -0.00021 2.03785 R9 2.62514 -0.00004 -0.00011 0.00038 0.00026 2.62541 A1 1.93539 -0.00006 0.00071 -0.00017 0.00054 1.93593 A2 1.90975 0.00011 0.00002 0.00013 0.00013 1.90989 A3 1.91031 0.00007 0.00003 0.00003 0.00005 1.91036 A4 1.91562 0.00000 -0.00005 0.00024 0.00017 1.91579 A5 1.91594 -0.00004 0.00012 -0.00007 0.00003 1.91596 A6 1.87584 -0.00008 -0.00089 -0.00017 -0.00096 1.87488 A7 2.31346 0.00000 0.00029 0.00015 0.00042 2.31387 A8 1.92826 0.00009 -0.00041 0.00018 -0.00019 1.92807 A9 2.31337 0.00004 -0.00019 0.00018 -0.00003 2.31335 A10 1.92913 -0.00010 -0.00052 -0.00036 -0.00085 1.92828 A11 1.81806 0.00006 -0.00185 0.00026 -0.00150 1.81655 A12 1.81842 -0.00001 -0.00192 0.00000 -0.00183 1.81659 A13 4.24172 0.00009 -0.00012 0.00033 0.00023 4.24195 A14 4.24250 -0.00006 -0.00071 -0.00018 -0.00087 4.24163 A15 3.09494 0.00000 -0.00167 -0.00028 -0.00195 3.09299 A16 3.18802 -0.00001 0.00196 -0.00028 0.00168 3.18970 D1 1.77268 -0.00002 -0.01435 -0.00018 -0.01452 1.75816 D2 -2.38304 -0.00002 -0.01349 -0.00015 -0.01365 -2.39670 D3 -0.30018 -0.00011 -0.01390 -0.00019 -0.01409 -0.31427 D4 -1.77219 -0.00002 0.01428 0.00021 0.01448 -1.75771 D5 2.38297 0.00003 0.01331 0.00044 0.01376 2.39673 D6 0.30030 0.00010 0.01382 0.00029 0.01411 0.31441 D7 -0.00011 0.00000 0.00020 -0.00033 -0.00013 -0.00024 D8 3.09506 0.00001 -0.00176 -0.00005 -0.00181 3.09325 D9 -3.09505 0.00000 0.00187 -0.00005 0.00182 -3.09322 D10 0.00012 0.00001 -0.00009 0.00023 0.00014 0.00026 D11 -0.18798 -0.00008 -0.00851 -0.00031 -0.00884 -0.19682 D12 0.18774 0.00007 0.00860 0.00001 0.00864 0.19638 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.016764 0.001800 NO RMS Displacement 0.005535 0.001200 NO Predicted change in Energy=-2.620077D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.030420 0.010874 -0.038285 2 6 0 -1.057205 0.769148 0.009196 3 6 0 -1.115997 -0.559629 0.015106 4 1 0 1.483507 -0.004844 0.968181 5 1 0 -1.814031 1.533281 0.087849 6 1 0 -1.937679 -1.252785 0.100469 7 1 0 1.800386 -0.026927 -0.813707 8 8 0 0.147754 -1.103029 -0.179359 9 8 0 0.249778 1.196869 -0.189972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221579 0.000000 3 C 2.221583 1.330090 0.000000 4 H 1.103861 2.823816 2.823749 0.000000 5 H 3.228705 1.078365 2.207445 3.743604 0.000000 6 H 3.228885 2.207211 1.078385 3.743634 2.788837 7 H 1.093416 3.078430 3.078310 1.809980 4.038696 8 O 1.428209 2.234397 1.389305 2.075354 3.296988 9 O 1.427935 1.389539 2.234431 2.075457 2.109423 6 7 8 9 6 H 0.000000 7 H 4.038760 0.000000 8 O 2.109446 2.071614 0.000000 9 O 3.296988 2.071499 2.302185 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 1.137265 -0.000451 0.092897 2 6 0 -0.981257 0.665497 0.031339 3 6 0 -0.981823 -0.664592 0.031176 4 1 0 1.536773 -0.000894 1.121926 5 1 0 -1.774033 1.395406 0.071461 6 1 0 -1.775610 -1.393431 0.071327 7 1 0 1.948057 -0.000990 -0.640706 8 8 0 0.313100 -1.151268 -0.097236 9 8 0 0.314363 1.150916 -0.097323 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9507414 8.5603620 4.5420292 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 177.6548706396 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815B3LYPmindioxole4MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000517 0.000713 Ang= -0.10 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) = -267.110479016 A.U. after 9 cycles NFock= 9 Conv=0.59D-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 -0.000072893 -0.000079139 0.000017724 2 6 0.000108861 0.000021356 -0.000017220 3 6 -0.000015085 0.000038343 0.000029097 4 1 0.000035185 0.000016988 0.000014198 5 1 -0.000026370 -0.000002188 0.000003822 6 1 0.000001534 -0.000017900 -0.000001417 7 1 0.000017830 0.000003553 0.000010892 8 8 0.000028548 0.000038908 -0.000044594 9 8 -0.000077610 -0.000019921 -0.000012500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108861 RMS 0.000039039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074911 RMS 0.000019991 Search for a local minimum. Step number 18 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 DE= -2.98D-06 DEPred=-2.62D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.70D-02 DXNew= 5.6178D-01 1.1101D-01 Trust test= 1.14D+00 RLast= 3.70D-02 DXMaxT set to 3.34D-01 ITU= 1 1 -1 1 1 1 1 1 -1 -1 0 -1 1 1 0 0 1 0 Eigenvalues --- 0.00257 0.00820 0.00994 0.03453 0.07977 Eigenvalues --- 0.08837 0.09635 0.10187 0.11744 0.12123 Eigenvalues --- 0.21440 0.25614 0.30671 0.31556 0.33652 Eigenvalues --- 0.34355 0.36352 0.37585 0.40696 0.54137 Eigenvalues --- 0.65759 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.89502238D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01486 -0.03906 0.05586 -0.05428 0.02262 Iteration 1 RMS(Cart)= 0.00110543 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08599 0.00003 0.00007 0.00006 0.00013 2.08612 R2 2.06626 0.00000 -0.00009 0.00002 -0.00007 2.06619 R3 2.69892 -0.00005 -0.00003 -0.00021 -0.00024 2.69869 R4 2.69841 0.00002 -0.00006 0.00002 -0.00004 2.69836 R5 2.51351 -0.00001 0.00001 0.00003 0.00004 2.51354 R6 2.03781 0.00002 0.00004 0.00004 0.00008 2.03789 R7 2.62585 -0.00007 0.00004 -0.00012 -0.00008 2.62577 R8 2.03785 0.00001 -0.00004 0.00008 0.00004 2.03789 R9 2.62541 0.00000 0.00001 0.00008 0.00009 2.62550 A1 1.93593 -0.00002 0.00009 -0.00013 -0.00004 1.93589 A2 1.90989 0.00003 0.00002 0.00017 0.00019 1.91007 A3 1.91036 0.00000 0.00002 -0.00010 -0.00008 1.91028 A4 1.91579 0.00000 0.00001 0.00010 0.00011 1.91590 A5 1.91596 0.00000 0.00007 -0.00007 0.00000 1.91596 A6 1.87488 -0.00001 -0.00022 0.00004 -0.00018 1.87471 A7 2.31387 -0.00002 -0.00001 -0.00018 -0.00019 2.31369 A8 1.92807 0.00000 -0.00014 0.00004 -0.00010 1.92797 A9 2.31335 0.00002 0.00003 0.00011 0.00014 2.31349 A10 1.92828 0.00000 -0.00004 -0.00008 -0.00013 1.92815 A11 1.81655 -0.00001 -0.00037 0.00000 -0.00037 1.81619 A12 1.81659 0.00001 -0.00032 -0.00003 -0.00034 1.81625 A13 4.24195 -0.00002 -0.00015 -0.00014 -0.00029 4.24166 A14 4.24163 0.00001 -0.00002 0.00003 0.00002 4.24164 A15 3.09299 0.00000 -0.00023 -0.00004 -0.00026 3.09272 A16 3.18970 0.00000 0.00039 0.00030 0.00069 3.19039 D1 1.75816 0.00000 -0.00290 -0.00010 -0.00300 1.75516 D2 -2.39670 -0.00001 -0.00277 -0.00009 -0.00286 -2.39955 D3 -0.31427 -0.00002 -0.00281 -0.00009 -0.00290 -0.31717 D4 -1.75771 -0.00002 0.00285 -0.00012 0.00273 -1.75498 D5 2.39673 0.00001 0.00268 0.00015 0.00283 2.39956 D6 0.31441 0.00002 0.00276 0.00005 0.00281 0.31722 D7 -0.00024 0.00000 0.00007 0.00018 0.00024 0.00001 D8 3.09325 0.00000 -0.00032 -0.00012 -0.00044 3.09280 D9 -3.09322 0.00000 0.00029 0.00021 0.00051 -3.09271 D10 0.00026 0.00000 -0.00010 -0.00008 -0.00018 0.00008 D11 -0.19682 -0.00001 -0.00165 0.00004 -0.00162 -0.19844 D12 0.19638 0.00002 0.00180 0.00011 0.00191 0.19829 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003261 0.001800 NO RMS Displacement 0.001106 0.001200 YES Predicted change in Energy=-1.299878D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.030229 0.010797 -0.038599 2 6 0 -1.056965 0.769209 0.009327 3 6 0 -1.115812 -0.559585 0.015334 4 1 0 1.481781 -0.004729 0.968633 5 1 0 -1.813845 1.533262 0.088776 6 1 0 -1.937373 -1.252832 0.101380 7 1 0 1.801409 -0.026983 -0.812764 8 8 0 0.147732 -1.102905 -0.181037 9 8 0 0.249776 1.196724 -0.191571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221231 0.000000 3 C 2.221202 1.330110 0.000000 4 H 1.103928 2.822141 2.822080 0.000000 5 H 3.228449 1.078405 2.207409 3.741753 0.000000 6 H 3.228469 2.207315 1.078405 3.741725 2.788860 7 H 1.093379 3.078970 3.078894 1.809982 4.039456 8 O 1.428083 2.234355 1.389353 2.075432 3.296962 9 O 1.427911 1.389497 2.234337 2.075427 2.109593 6 7 8 9 6 H 0.000000 7 H 4.039413 0.000000 8 O 2.109478 2.071554 0.000000 9 O 3.296933 2.071450 2.301916 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 1.136989 -0.000206 0.093753 2 6 0 -0.981295 0.665279 0.031564 3 6 0 -0.981533 -0.664831 0.031513 4 1 0 1.534387 -0.000398 1.123671 5 1 0 -1.774397 1.394872 0.072059 6 1 0 -1.775040 -1.393988 0.071955 7 1 0 1.949301 -0.000451 -0.638112 8 8 0 0.313488 -1.151051 -0.098139 9 8 0 0.314110 1.150865 -0.098179 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9518227 8.5605099 4.5430442 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 177.6625253019 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815B3LYPmindioxole4MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000104 -0.000134 Ang= 0.02 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) = -267.110479140 A.U. after 8 cycles NFock= 8 Conv=0.57D-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 -0.000028712 -0.000044075 -0.000007174 2 6 0.000047370 0.000013901 -0.000009874 3 6 -0.000030454 0.000001112 0.000003473 4 1 0.000008079 0.000004185 0.000006259 5 1 0.000004689 -0.000007815 0.000000179 6 1 0.000004145 0.000000780 0.000001593 7 1 0.000005805 -0.000000884 0.000000601 8 8 0.000034816 0.000021892 -0.000002355 9 8 -0.000045737 0.000010903 0.000007299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047370 RMS 0.000019734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039803 RMS 0.000009996 Search for a local minimum. Step number 19 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 9 10 11 12 13 14 15 16 17 18 19 DE= -1.25D-07 DEPred=-1.30D-07 R= 9.60D-01 Trust test= 9.60D-01 RLast= 7.54D-03 DXMaxT set to 3.34D-01 ITU= 0 1 1 -1 1 1 1 1 1 -1 -1 0 -1 1 1 0 0 1 0 Eigenvalues --- 0.00293 0.00833 0.01002 0.03416 0.08064 Eigenvalues --- 0.08692 0.09479 0.10481 0.11570 0.12176 Eigenvalues --- 0.20212 0.25027 0.30725 0.31528 0.33609 Eigenvalues --- 0.34846 0.36186 0.37502 0.40121 0.53135 Eigenvalues --- 0.65186 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.31032 -0.21844 -0.04819 -0.04360 -0.00009 Iteration 1 RMS(Cart)= 0.00015802 RMS(Int)= 0.00000237 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08612 0.00001 0.00001 0.00003 0.00004 2.08616 R2 2.06619 0.00000 0.00001 0.00000 0.00001 2.06619 R3 2.69869 -0.00003 -0.00008 -0.00007 -0.00016 2.69853 R4 2.69836 0.00002 0.00004 0.00005 0.00009 2.69845 R5 2.51354 0.00000 -0.00001 0.00002 0.00001 2.51355 R6 2.03789 -0.00001 0.00001 0.00000 0.00000 2.03789 R7 2.62577 -0.00004 -0.00005 -0.00006 -0.00011 2.62566 R8 2.03789 0.00000 -0.00002 0.00000 -0.00002 2.03787 R9 2.62550 0.00001 0.00006 0.00003 0.00009 2.62559 A1 1.93589 0.00000 -0.00007 0.00001 -0.00006 1.93583 A2 1.91007 0.00000 0.00010 -0.00002 0.00008 1.91015 A3 1.91028 0.00000 -0.00003 -0.00002 -0.00005 1.91022 A4 1.91590 0.00000 0.00005 -0.00001 0.00004 1.91594 A5 1.91596 0.00000 -0.00002 0.00002 0.00000 1.91596 A6 1.87471 0.00000 -0.00003 0.00003 -0.00001 1.87470 A7 2.31369 -0.00001 -0.00005 -0.00001 -0.00006 2.31363 A8 1.92797 0.00001 0.00003 0.00003 0.00006 1.92803 A9 2.31349 0.00001 0.00005 0.00002 0.00007 2.31356 A10 1.92815 -0.00001 -0.00007 -0.00002 -0.00009 1.92806 A11 1.81619 0.00000 0.00000 -0.00001 -0.00002 1.81617 A12 1.81625 0.00000 -0.00004 -0.00003 -0.00007 1.81618 A13 4.24166 0.00000 -0.00002 0.00002 0.00000 4.24166 A14 4.24164 0.00000 -0.00001 0.00000 -0.00002 4.24162 A15 3.09272 0.00000 -0.00003 0.00016 0.00013 3.09285 A16 3.19039 0.00000 0.00015 -0.00021 -0.00006 3.19033 D1 1.75516 0.00000 -0.00036 -0.00002 -0.00038 1.75478 D2 -2.39955 0.00000 -0.00034 -0.00003 -0.00038 -2.39993 D3 -0.31717 0.00000 -0.00036 0.00000 -0.00036 -0.31753 D4 -1.75498 0.00000 0.00024 0.00002 0.00026 -1.75472 D5 2.39956 0.00000 0.00036 0.00001 0.00036 2.39992 D6 0.31722 0.00000 0.00032 -0.00001 0.00032 0.31754 D7 0.00001 0.00000 0.00006 -0.00006 0.00001 0.00001 D8 3.09280 0.00000 -0.00009 0.00015 0.00006 3.09287 D9 -3.09271 0.00000 0.00009 -0.00021 -0.00012 -3.09283 D10 0.00008 0.00000 -0.00006 0.00000 -0.00006 0.00002 D11 -0.19844 0.00000 -0.00016 0.00001 -0.00015 -0.19859 D12 0.19829 0.00000 0.00027 0.00000 0.00027 0.19855 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000462 0.001800 YES RMS Displacement 0.000158 0.001200 YES Predicted change in Energy=-6.537432D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1039 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0934 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4281 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4279 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3301 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3895 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0784 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3894 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.9185 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.4392 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.4508 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.7727 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.7764 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.4128 -DE/DX = 0.0 ! ! A7 A(3,2,5) 132.5644 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.4648 -DE/DX = 0.0 ! ! A9 A(2,3,6) 132.5531 -DE/DX = 0.0 ! ! A10 A(2,3,8) 110.475 -DE/DX = 0.0 ! ! A11 A(1,8,3) 104.0598 -DE/DX = 0.0 ! ! A12 A(1,9,2) 104.0632 -DE/DX = 0.0 ! ! A13 L(5,2,9,3,-1) 243.0292 -DE/DX = 0.0 ! ! A14 L(6,3,8,2,-1) 243.0281 -DE/DX = 0.0 ! ! A15 L(5,2,9,3,-2) 177.1999 -DE/DX = 0.0 ! ! A16 L(6,3,8,2,-2) 182.7959 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 100.5633 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -137.4843 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -18.1726 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -100.5531 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 137.4847 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 18.1754 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0004 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 177.2045 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) -177.1995 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 0.0046 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) -11.3698 -DE/DX = 0.0 ! ! D12 D(2,3,8,1) 11.3611 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.030229 0.010797 -0.038599 2 6 0 -1.056965 0.769209 0.009327 3 6 0 -1.115812 -0.559585 0.015334 4 1 0 1.481781 -0.004729 0.968633 5 1 0 -1.813845 1.533262 0.088776 6 1 0 -1.937373 -1.252832 0.101380 7 1 0 1.801409 -0.026983 -0.812764 8 8 0 0.147732 -1.102905 -0.181037 9 8 0 0.249776 1.196724 -0.191571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221231 0.000000 3 C 2.221202 1.330110 0.000000 4 H 1.103928 2.822141 2.822080 0.000000 5 H 3.228449 1.078405 2.207409 3.741753 0.000000 6 H 3.228469 2.207315 1.078405 3.741725 2.788860 7 H 1.093379 3.078970 3.078894 1.809982 4.039456 8 O 1.428083 2.234355 1.389353 2.075432 3.296962 9 O 1.427911 1.389497 2.234337 2.075427 2.109593 6 7 8 9 6 H 0.000000 7 H 4.039413 0.000000 8 O 2.109478 2.071554 0.000000 9 O 3.296933 2.071450 2.301916 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 1.136989 -0.000206 0.093753 2 6 0 -0.981295 0.665279 0.031564 3 6 0 -0.981533 -0.664831 0.031513 4 1 0 1.534387 -0.000398 1.123671 5 1 0 -1.774397 1.394872 0.072059 6 1 0 -1.775040 -1.393988 0.071955 7 1 0 1.949301 -0.000451 -0.638112 8 8 0 0.313488 -1.151051 -0.098139 9 8 0 0.314110 1.150865 -0.098179 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9518227 8.5605099 4.5430442 ********************************************************************** 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 -10.23518 -10.23427 Alpha occ. eigenvalues -- -1.10931 -1.01364 -0.76948 -0.65007 -0.61311 Alpha occ. eigenvalues -- -0.53937 -0.50517 -0.45206 -0.44142 -0.38872 Alpha occ. eigenvalues -- -0.36714 -0.35247 -0.33770 -0.19593 Alpha virt. eigenvalues -- 0.03795 0.11561 0.11924 0.13057 0.14113 Alpha virt. eigenvalues -- 0.16652 0.16679 0.19470 0.32417 0.39147 Alpha virt. eigenvalues -- 0.48286 0.51816 0.53321 0.54519 0.58045 Alpha virt. eigenvalues -- 0.60432 0.62294 0.66866 0.72948 0.80967 Alpha virt. eigenvalues -- 0.82784 0.83255 0.86841 0.89892 0.96009 Alpha virt. eigenvalues -- 1.00701 1.03436 1.05748 1.05963 1.15365 Alpha virt. eigenvalues -- 1.21343 1.28712 1.39391 1.44128 1.45433 Alpha virt. eigenvalues -- 1.51823 1.57130 1.68538 1.71643 1.86118 Alpha virt. eigenvalues -- 1.91130 1.93714 1.97940 1.99317 2.06407 Alpha virt. eigenvalues -- 2.14243 2.18733 2.24269 2.26745 2.37796 Alpha virt. eigenvalues -- 2.42046 2.52264 2.55133 2.68954 2.71579 Alpha virt. eigenvalues -- 2.72855 2.86863 2.90451 3.10262 3.91134 Alpha virt. eigenvalues -- 4.02921 4.14597 4.29394 4.33730 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17676 -19.17676 -10.29283 -10.23518 -10.23427 1 1 C 1S 0.00001 0.00002 0.99304 0.00001 0.00000 2 2S 0.00019 0.00031 0.04864 -0.00046 0.00000 3 2PX -0.00014 -0.00023 -0.00103 -0.00016 0.00000 4 2PY -0.00036 0.00022 0.00000 0.00000 -0.00001 5 2PZ -0.00005 -0.00008 -0.00016 -0.00008 0.00000 6 3S -0.00145 -0.00240 -0.01356 0.00268 0.00001 7 3PX 0.00039 0.00065 0.00058 -0.00191 -0.00001 8 3PY 0.00102 -0.00062 0.00000 0.00000 -0.00029 9 3PZ 0.00018 0.00030 -0.00044 0.00030 0.00000 10 4XX 0.00009 0.00015 -0.00871 0.00026 0.00000 11 4YY 0.00019 0.00032 -0.00873 0.00005 0.00000 12 4ZZ 0.00002 0.00004 -0.00882 -0.00011 0.00000 13 4XY 0.00016 -0.00010 0.00000 0.00000 -0.00007 14 4XZ 0.00002 0.00004 0.00000 0.00008 0.00000 15 4YZ 0.00005 -0.00003 0.00000 0.00000 0.00003 16 2 C 1S -0.00001 0.00000 -0.00010 0.69810 0.70584 17 2S -0.00003 0.00028 -0.00034 0.03408 0.03515 18 2PX -0.00015 0.00032 0.00006 0.00077 0.00078 19 2PY 0.00001 0.00015 0.00015 0.00042 -0.00010 20 2PZ 0.00001 -0.00004 0.00000 -0.00003 -0.00006 21 3S 0.00090 -0.00191 0.00055 -0.00463 -0.01149 22 3PX 0.00116 -0.00120 0.00114 -0.00019 0.00014 23 3PY -0.00013 -0.00051 -0.00080 -0.00013 0.00280 24 3PZ -0.00008 0.00016 0.00001 -0.00005 0.00001 25 4XX -0.00008 0.00010 0.00018 -0.00648 -0.00621 26 4YY -0.00013 0.00005 -0.00001 -0.00656 -0.00631 27 4ZZ -0.00004 0.00000 -0.00012 -0.00692 -0.00683 28 4XY 0.00002 0.00011 -0.00002 0.00002 -0.00004 29 4XZ 0.00001 -0.00001 0.00001 -0.00005 -0.00006 30 4YZ 0.00000 -0.00002 -0.00001 0.00001 -0.00001 31 3 C 1S 0.00000 -0.00001 -0.00010 0.70551 -0.69844 32 2S 0.00026 0.00011 -0.00034 0.03445 -0.03479 33 2PX 0.00036 0.00002 0.00006 0.00078 -0.00077 34 2PY -0.00013 -0.00008 -0.00015 -0.00042 -0.00010 35 2PZ -0.00004 -0.00001 0.00000 -0.00003 0.00006 36 3S -0.00211 -0.00010 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0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 70 2S 0.00000 -0.00001 0.00000 0.00034 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 72 2PY 0.00000 -0.00009 0.00000 -0.00119 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 -0.00119 0.00000 0.00594 0.00000 75 3PX -0.00002 0.00000 0.00000 0.00000 0.00016 76 3PY 0.00000 -0.00630 0.00000 -0.00579 0.00000 77 3PZ 0.00000 0.00000 0.00041 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 79 4YY 0.00000 0.00001 0.00000 -0.00030 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 3PY 0.27084 62 3PZ 0.00000 0.42627 63 4XX 0.00000 0.00000 0.00097 64 4YY 0.00000 0.00000 -0.00013 0.00295 65 4ZZ 0.00000 0.00000 0.00003 -0.00010 0.00070 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00003 0.00000 0.00000 0.00000 0.00000 70 2S -0.00064 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY -0.00630 0.00000 0.00000 0.00001 0.00000 73 2PZ 0.00000 0.00041 0.00000 0.00000 0.00000 74 3S -0.00578 0.00000 -0.00001 -0.00030 0.00002 75 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 3PY -0.02568 0.00000 -0.00014 0.00003 0.00004 77 3PZ 0.00000 0.00397 0.00000 0.00000 0.00000 78 4XX -0.00014 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00003 0.00000 0.00000 0.00003 0.00000 80 4ZZ 0.00004 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00002 0.00000 0.00000 0.00000 66 67 68 69 70 66 4XY 0.00164 67 4XZ 0.00000 0.00061 68 4YZ 0.00000 0.00000 0.00148 69 9 O 1S 0.00000 0.00000 0.00000 2.07553 70 2S 0.00000 0.00000 0.00000 -0.04170 0.50669 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 0.00000 0.00000 -0.04052 0.44882 75 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 76 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00060 0.00164 79 4YY 0.00000 0.00000 0.00000 -0.00043 -0.00421 80 4ZZ 0.00000 0.00000 0.00000 -0.00038 -0.00580 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.53915 72 2PY 0.00000 0.66467 73 2PZ 0.00000 0.00000 0.82413 74 3S 0.00000 0.00000 0.00000 0.73074 75 3PX 0.14003 0.00000 0.00000 0.00000 0.14731 76 3PY 0.00000 0.21206 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.29538 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00145 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01156 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00791 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.27078 77 3PZ 0.00000 0.42628 78 4XX 0.00000 0.00000 0.00097 79 4YY 0.00000 0.00000 -0.00013 0.00295 80 4ZZ 0.00000 0.00000 0.00003 -0.00010 0.00070 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 81 4XY 0.00164 82 4XZ 0.00000 0.00061 83 4YZ 0.00000 0.00000 0.00148 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.71050 3 2PX 0.67255 4 2PY 0.53051 5 2PZ 0.78002 6 3S 0.45825 7 3PX 0.18290 8 3PY 0.09874 9 3PZ 0.29803 10 4XX 0.00608 11 4YY 0.00369 12 4ZZ 0.00870 13 4XY 0.02469 14 4XZ 0.02008 15 4YZ 0.01138 16 2 C 1S 1.99165 17 2S 0.70769 18 2PX 0.62544 19 2PY 0.77081 20 2PZ 0.64304 21 3S 0.44916 22 3PX 0.11663 23 3PY 0.16230 24 3PZ 0.43848 25 4XX 0.01376 26 4YY 0.00875 27 4ZZ -0.02627 28 4XY 0.02045 29 4XZ 0.00897 30 4YZ 0.00898 31 3 C 1S 1.99165 32 2S 0.70770 33 2PX 0.62560 34 2PY 0.77078 35 2PZ 0.64297 36 3S 0.44910 37 3PX 0.11664 38 3PY 0.16228 39 3PZ 0.43841 40 4XX 0.01377 41 4YY 0.00873 42 4ZZ -0.02627 43 4XY 0.02046 44 4XZ 0.00897 45 4YZ 0.00899 46 4 H 1S 0.53982 47 2S 0.32556 48 5 H 1S 0.52713 49 2S 0.30800 50 6 H 1S 0.52714 51 2S 0.30800 52 7 H 1S 0.53975 53 2S 0.30149 54 8 O 1S 1.99238 55 2S 0.90235 56 2PX 0.81760 57 2PY 0.96238 58 2PZ 1.13056 59 3S 1.00048 60 3PX 0.40386 61 3PY 0.56008 62 3PZ 0.68731 63 4XX 0.01030 64 4YY -0.00009 65 4ZZ -0.01418 66 4XY 0.01076 67 4XZ 0.00485 68 4YZ 0.00407 69 9 O 1S 1.99238 70 2S 0.90235 71 2PX 0.81763 72 2PY 0.96235 73 2PZ 1.13059 74 3S 1.00045 75 3PX 0.40394 76 3PY 0.56000 77 3PZ 0.68731 78 4XX 0.01030 79 4YY -0.00008 80 4ZZ -0.01418 81 4XY 0.01075 82 4XZ 0.00485 83 4YZ 0.00407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655101 -0.060693 -0.060693 0.352131 0.006377 0.006379 2 C -0.060693 4.824673 0.629363 0.007487 0.372551 -0.041804 3 C -0.060693 0.629363 4.824522 0.007492 -0.041794 0.372554 4 H 0.352131 0.007487 0.007492 0.673660 -0.000051 -0.000051 5 H 0.006377 0.372551 -0.041794 -0.000051 0.529465 0.000924 6 H 0.006379 -0.041804 0.372554 -0.000051 0.000924 0.529486 7 H 0.370647 0.004578 0.004575 -0.067025 -0.000197 -0.000197 8 O 0.264370 -0.046103 0.249838 -0.054131 0.002674 -0.034821 9 O 0.264450 0.249793 -0.046093 -0.054127 -0.034812 0.002674 7 8 9 1 C 0.370647 0.264370 0.264450 2 C 0.004578 -0.046103 0.249793 3 C 0.004575 0.249838 -0.046093 4 H -0.067025 -0.054131 -0.054127 5 H -0.000197 0.002674 -0.034812 6 H -0.000197 -0.034821 0.002674 7 H 0.593392 -0.032258 -0.032274 8 O -0.032258 8.165829 -0.042687 9 O -0.032274 -0.042687 8.165782 Mulliken charges: 1 1 C 0.201930 2 C 0.060155 3 C 0.060236 4 H 0.134615 5 H 0.164864 6 H 0.164856 7 H 0.158760 8 O -0.472711 9 O -0.472706 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495305 2 C 0.225020 3 C 0.225093 8 O -0.472711 9 O -0.472706 Electronic spatial extent (au): = 296.4346 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5947 Y= 0.0001 Z= 0.3874 Tot= 0.7097 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0481 YY= -30.8552 ZZ= -29.5570 XY= -0.0019 XZ= -0.1000 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7720 YY= -3.0351 ZZ= -1.7369 XY= -0.0019 XZ= -0.1000 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1006 YYY= 0.0048 ZZZ= -0.8346 XYY= -6.3069 XXY= -0.0033 XXZ= -0.3979 XZZ= 3.2720 YZZ= -0.0012 YYZ= 0.3636 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6597 YYYY= -155.0398 ZZZZ= -35.1734 XXXY= 0.0036 XXXZ= -3.0401 YYYX= -0.0058 YYYZ= 0.0003 ZZZX= 0.1111 ZZZY= -0.0002 XXYY= -46.7624 XXZZ= -36.6562 YYZZ= -32.2960 XXYZ= 0.0010 YYXZ= -0.0868 ZZXY= 0.0008 N-N= 1.776625253019D+02 E-N=-9.803307498664D+02 KE= 2.647882763119D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176764 29.026953 2 O -19.176756 29.027079 3 O -10.292830 15.888546 4 O -10.235175 15.873855 5 O -10.234274 15.887497 6 O -1.109313 2.289673 7 O -1.013644 2.786228 8 O -0.769478 1.767337 9 O -0.650072 1.926321 10 O -0.613114 1.765166 11 O -0.539374 1.341797 12 O -0.505173 1.277412 13 O -0.452064 1.631038 14 O -0.441422 1.749888 15 O -0.388718 2.034596 16 O -0.367135 2.412013 17 O -0.352467 1.370645 18 O -0.337696 2.362248 19 O -0.195932 1.975846 20 V 0.037951 1.654328 21 V 0.115613 1.811156 22 V 0.119243 1.063156 23 V 0.130568 1.303269 24 V 0.141131 1.851166 25 V 0.166521 1.457484 26 V 0.166788 1.208667 27 V 0.194700 2.514451 28 V 0.324173 1.770368 29 V 0.391472 2.409824 30 V 0.482856 1.804248 31 V 0.518159 2.099281 32 V 0.533208 2.400808 33 V 0.545186 2.660735 34 V 0.580447 1.856012 35 V 0.604319 2.568062 36 V 0.622944 2.167961 37 V 0.668659 2.012132 38 V 0.729479 2.130117 39 V 0.809667 2.682995 40 V 0.827845 2.796748 41 V 0.832547 2.634053 42 V 0.868413 2.432634 43 V 0.898919 2.691910 44 V 0.960086 3.301927 45 V 1.007011 2.498117 46 V 1.034360 2.498088 47 V 1.057478 3.079572 48 V 1.059630 2.787334 49 V 1.153648 2.738261 50 V 1.213433 2.662198 51 V 1.287116 3.091211 52 V 1.393906 2.491822 53 V 1.441284 2.704968 54 V 1.454330 2.736775 55 V 1.518231 2.852322 56 V 1.571304 2.712075 57 V 1.685378 2.815843 58 V 1.716426 2.747183 59 V 1.861179 3.319112 60 V 1.911305 3.618617 61 V 1.937144 3.620890 62 V 1.979404 3.840261 63 V 1.993175 3.554327 64 V 2.064071 3.604985 65 V 2.142430 3.557282 66 V 2.187330 3.889377 67 V 2.242691 3.531675 68 V 2.267451 3.591177 69 V 2.377956 3.637071 70 V 2.420462 3.728317 71 V 2.522641 3.775872 72 V 2.551326 4.350506 73 V 2.689543 4.423461 74 V 2.715790 4.283957 75 V 2.728547 4.876694 76 V 2.868631 4.609006 77 V 2.904509 4.699922 78 V 3.102623 4.777132 79 V 3.911342 10.626526 80 V 4.029214 11.035245 81 V 4.145966 10.298816 82 V 4.293945 10.139481 83 V 4.337298 10.004325 Total kinetic energy from orbitals= 2.647882763119D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RB3LYP|6-31G(d)|C3H4O2|AT3815|03-N ov-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,1.0302294024,0.0 107970166,-0.038598861|C,-1.0569652993,0.7692087801,0.0093267063|C,-1. 1158117736,-0.5595850594,0.0153336498|H,1.4817811007,-0.004729242,0.96 86330919|H,-1.8138451288,1.5332622253,0.0887756308|H,-1.9373727344,-1. 2528321815,0.1013797473|H,1.8014090747,-0.0269828412,-0.8127641789|O,0 .1477320911,-1.102904631,-0.1810366102|O,0.2497761272,1.1967241731,-0. 1915705759||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1104791|RMSD=5. 715e-009|RMSF=1.973e-005|Dipole=-0.2252529,0.0107232,0.1646686|Quadrup ole=3.5146978,-2.245038,-1.2696598,-0.2574498,-0.3312826,0.0193485|PG= C01 [X(C3H4O2)]||@ A people that values its privileges above its principles soon loses both. -- Dwight D. Eisenhower Job cpu time: 0 days 0 hours 3 minutes 0.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 10:53:51 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=1,24=100,25=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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815B3LYPmindioxole4MO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.0302294024,0.0107970166,-0.038598861 C,0,-1.0569652993,0.7692087801,0.0093267063 C,0,-1.1158117736,-0.5595850594,0.0153336498 H,0,1.4817811007,-0.004729242,0.9686330919 H,0,-1.8138451288,1.5332622253,0.0887756308 H,0,-1.9373727344,-1.2528321815,0.1013797473 H,0,1.8014090747,-0.0269828412,-0.8127641789 O,0,0.1477320911,-1.102904631,-0.1810366102 O,0,0.2497761272,1.1967241731,-0.1915705759 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1039 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0934 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4281 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4279 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3301 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0784 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3895 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0784 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.3894 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.9185 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.4392 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.4508 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.7727 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.7764 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.4128 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 132.5644 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 110.4648 calculate D2E/DX2 analytically ! ! A9 A(2,3,6) 132.5531 calculate D2E/DX2 analytically ! ! A10 A(2,3,8) 110.475 calculate D2E/DX2 analytically ! ! A11 A(1,8,3) 104.0598 calculate D2E/DX2 analytically ! ! A12 A(1,9,2) 104.0632 calculate D2E/DX2 analytically ! ! A13 L(5,2,9,3,-1) 243.0292 calculate D2E/DX2 analytically ! ! A14 L(6,3,8,2,-1) 243.0281 calculate D2E/DX2 analytically ! ! A15 L(5,2,9,3,-2) 177.1999 calculate D2E/DX2 analytically ! ! A16 L(6,3,8,2,-2) 182.7959 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 100.5633 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -137.4843 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -18.1726 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -100.5531 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 137.4847 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 18.1754 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0004 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 177.2045 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,6) -177.1995 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,8) 0.0046 calculate D2E/DX2 analytically ! ! D11 D(3,2,9,1) -11.3698 calculate D2E/DX2 analytically ! ! D12 D(2,3,8,1) 11.3611 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 1.030229 0.010797 -0.038599 2 6 0 -1.056965 0.769209 0.009327 3 6 0 -1.115812 -0.559585 0.015334 4 1 0 1.481781 -0.004729 0.968633 5 1 0 -1.813845 1.533262 0.088776 6 1 0 -1.937373 -1.252832 0.101380 7 1 0 1.801409 -0.026983 -0.812764 8 8 0 0.147732 -1.102905 -0.181037 9 8 0 0.249776 1.196724 -0.191571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221231 0.000000 3 C 2.221202 1.330110 0.000000 4 H 1.103928 2.822141 2.822080 0.000000 5 H 3.228449 1.078405 2.207409 3.741753 0.000000 6 H 3.228469 2.207315 1.078405 3.741725 2.788860 7 H 1.093379 3.078970 3.078894 1.809982 4.039456 8 O 1.428083 2.234355 1.389353 2.075432 3.296962 9 O 1.427911 1.389497 2.234337 2.075427 2.109593 6 7 8 9 6 H 0.000000 7 H 4.039413 0.000000 8 O 2.109478 2.071554 0.000000 9 O 3.296933 2.071450 2.301916 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 1.136989 -0.000206 0.093753 2 6 0 -0.981295 0.665279 0.031564 3 6 0 -0.981533 -0.664831 0.031513 4 1 0 1.534387 -0.000398 1.123671 5 1 0 -1.774397 1.394872 0.072059 6 1 0 -1.775040 -1.393988 0.071955 7 1 0 1.949301 -0.000451 -0.638112 8 8 0 0.313488 -1.151051 -0.098139 9 8 0 0.314110 1.150865 -0.098179 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9518227 8.5605099 4.5430442 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.148598032390 -0.000388779544 0.177167157089 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.148598032390 -0.000388779544 0.177167157089 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.148598032390 -0.000388779544 0.177167157089 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.148598032390 -0.000388779544 0.177167157089 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.854379669926 1.257195174859 0.059646452815 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.854379669926 1.257195174859 0.059646452815 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.854379669926 1.257195174859 0.059646452815 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.854379669926 1.257195174859 0.059646452815 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.854829027279 -1.256348016559 0.059551045173 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.854829027279 -1.256348016559 0.059551045173 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.854829027279 -1.256348016559 0.059551045173 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.854829027279 -1.256348016559 0.059551045173 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 2.899570997043 -0.000752275960 2.123430199853 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 2.899570997043 -0.000752275960 2.123430199853 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -3.353125087088 2.635926596656 0.136172709219 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -3.353125087088 2.635926596656 0.136172709219 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -3.354339013666 -2.634254841103 0.135975692167 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -3.354339013666 -2.634254841103 0.135975692167 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 3.683645307364 -0.000852334508 -1.205857347462 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 3.683645307364 -0.000852334508 -1.205857347462 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 0.592406844144 -2.175171278813 -0.185456716424 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 0.592406844144 -2.175171278813 -0.185456716424 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 0.592406844144 -2.175171278813 -0.185456716424 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 0.592406844144 -2.175171278813 -0.185456716424 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 0.593582129011 2.174819101610 -0.185531931606 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 0.593582129011 2.174819101610 -0.185531931606 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 0.593582129011 2.174819101610 -0.185531931606 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 0.593582129011 2.174819101610 -0.185531931606 0.8000000000D+00 0.1000000000D+01 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 177.6625253019 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815B3LYPmindioxole4MO.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) = -267.110479140 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=6983111. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.05D-15 3.33D-09 XBig12= 4.56D+01 5.35D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.05D-15 3.33D-09 XBig12= 1.13D+01 8.87D-01. 27 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 8.73D-02 8.71D-02. 27 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.61D-04 4.67D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 5.20D-07 1.62D-04. 18 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 4.29D-10 3.85D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 3.52D-13 1.06D-07. 1 vectors produced by pass 7 Test12= 4.05D-15 3.33D-09 XBig12= 2.91D-16 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 157 with 30 vectors. Isotropic polarizability for W= 0.000000 33.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17676 -19.17676 -10.29283 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10931 -1.01364 -0.76948 -0.65007 -0.61311 Alpha occ. eigenvalues -- -0.53937 -0.50517 -0.45206 -0.44142 -0.38872 Alpha occ. eigenvalues -- -0.36714 -0.35247 -0.33770 -0.19593 Alpha virt. eigenvalues -- 0.03795 0.11561 0.11924 0.13057 0.14113 Alpha virt. eigenvalues -- 0.16652 0.16679 0.19470 0.32417 0.39147 Alpha virt. eigenvalues -- 0.48286 0.51816 0.53321 0.54519 0.58045 Alpha virt. eigenvalues -- 0.60432 0.62294 0.66866 0.72948 0.80967 Alpha virt. eigenvalues -- 0.82785 0.83255 0.86841 0.89892 0.96009 Alpha virt. eigenvalues -- 1.00701 1.03436 1.05748 1.05963 1.15365 Alpha virt. eigenvalues -- 1.21343 1.28712 1.39391 1.44128 1.45433 Alpha virt. eigenvalues -- 1.51823 1.57130 1.68538 1.71643 1.86118 Alpha virt. eigenvalues -- 1.91130 1.93714 1.97940 1.99317 2.06407 Alpha virt. eigenvalues -- 2.14243 2.18733 2.24269 2.26745 2.37796 Alpha virt. eigenvalues -- 2.42046 2.52264 2.55133 2.68954 2.71579 Alpha virt. eigenvalues -- 2.72855 2.86863 2.90451 3.10262 3.91134 Alpha virt. eigenvalues -- 4.02921 4.14597 4.29394 4.33730 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17676 -19.17676 -10.29283 -10.23517 -10.23427 1 1 C 1S 0.00001 0.00002 0.99304 0.00001 0.00000 2 2S 0.00019 0.00031 0.04864 -0.00046 0.00000 3 2PX -0.00014 -0.00023 -0.00103 -0.00016 0.00000 4 2PY -0.00036 0.00022 0.00000 0.00000 -0.00001 5 2PZ -0.00005 -0.00008 -0.00016 -0.00008 0.00000 6 3S -0.00145 -0.00240 -0.01356 0.00268 0.00001 7 3PX 0.00039 0.00065 0.00058 -0.00191 -0.00001 8 3PY 0.00102 -0.00062 0.00000 0.00000 -0.00029 9 3PZ 0.00018 0.00030 -0.00044 0.00030 0.00000 10 4XX 0.00009 0.00015 -0.00871 0.00026 0.00000 11 4YY 0.00019 0.00032 -0.00873 0.00005 0.00000 12 4ZZ 0.00002 0.00004 -0.00882 -0.00011 0.00000 13 4XY 0.00016 -0.00010 0.00000 0.00000 -0.00007 14 4XZ 0.00002 0.00004 0.00000 0.00008 0.00000 15 4YZ 0.00005 -0.00003 0.00000 0.00000 0.00003 16 2 C 1S -0.00001 0.00000 -0.00010 0.69810 0.70584 17 2S -0.00003 0.00028 -0.00034 0.03408 0.03515 18 2PX -0.00015 0.00032 0.00006 0.00077 0.00078 19 2PY 0.00001 0.00015 0.00015 0.00042 -0.00010 20 2PZ 0.00001 -0.00004 0.00000 -0.00003 -0.00006 21 3S 0.00090 -0.00191 0.00055 -0.00463 -0.01149 22 3PX 0.00116 -0.00120 0.00114 -0.00019 0.00014 23 3PY -0.00013 -0.00051 -0.00080 -0.00013 0.00280 24 3PZ -0.00008 0.00016 0.00001 -0.00005 0.00001 25 4XX -0.00008 0.00010 0.00018 -0.00648 -0.00621 26 4YY -0.00013 0.00005 -0.00001 -0.00656 -0.00631 27 4ZZ -0.00004 0.00000 -0.00012 -0.00692 -0.00683 28 4XY 0.00002 0.00011 -0.00002 0.00002 -0.00004 29 4XZ 0.00001 -0.00001 0.00001 -0.00005 -0.00006 30 4YZ 0.00000 -0.00002 -0.00001 0.00001 -0.00001 31 3 C 1S 0.00000 -0.00001 -0.00010 0.70551 -0.69843 32 2S 0.00026 0.00011 -0.00034 0.03445 -0.03479 33 2PX 0.00036 0.00002 0.00006 0.00078 -0.00077 34 2PY -0.00013 -0.00008 -0.00015 -0.00042 -0.00010 35 2PZ -0.00004 -0.00001 0.00000 -0.00003 0.00006 36 3S -0.00211 -0.00010 0.00055 -0.00474 0.01144 37 3PX -0.00160 0.00047 0.00114 -0.00018 -0.00014 38 3PY 0.00039 0.00035 0.00080 0.00010 0.00280 39 3PZ 0.00018 0.00000 0.00001 -0.00005 -0.00001 40 4XX 0.00013 -0.00002 0.00018 -0.00655 0.00614 41 4YY 0.00011 -0.00009 -0.00001 -0.00662 0.00625 42 4ZZ 0.00002 -0.00003 -0.00012 -0.00700 0.00676 43 4XY -0.00009 -0.00007 0.00002 -0.00002 -0.00004 44 4XZ -0.00001 0.00001 0.00001 -0.00005 0.00006 45 4YZ 0.00001 0.00001 0.00001 -0.00001 -0.00001 46 4 H 1S 0.00007 0.00011 -0.00007 -0.00024 0.00000 47 2S -0.00001 -0.00001 0.00285 -0.00005 0.00000 48 5 H 1S 0.00007 0.00009 0.00008 -0.00043 -0.00031 49 2S 0.00029 -0.00004 0.00066 0.00114 0.00121 50 6 H 1S 0.00005 0.00011 0.00008 -0.00044 0.00031 51 2S -0.00017 0.00024 0.00066 0.00115 -0.00120 52 7 H 1S 0.00009 0.00015 -0.00019 -0.00001 0.00000 53 2S 0.00007 0.00012 0.00236 0.00035 0.00000 54 8 O 1S 0.96351 0.23907 -0.00007 0.00004 0.00005 55 2S 0.02502 0.00629 0.00000 0.00043 -0.00011 56 2PX -0.00029 -0.00006 -0.00010 0.00003 -0.00003 57 2PY 0.00087 0.00020 0.00001 0.00007 0.00003 58 2PZ 0.00016 0.00005 -0.00001 0.00004 0.00001 59 3S 0.01260 0.00278 0.00124 -0.00178 -0.00049 60 3PX -0.00028 0.00004 0.00058 0.00031 -0.00073 61 3PY 0.00037 0.00015 -0.00046 -0.00099 0.00019 62 3PZ 0.00009 -0.00004 0.00001 -0.00034 0.00005 63 4XX -0.00795 -0.00196 -0.00023 -0.00020 0.00051 64 4YY -0.00798 -0.00201 -0.00054 0.00014 0.00013 65 4ZZ -0.00790 -0.00191 0.00010 0.00041 -0.00019 66 4XY -0.00002 0.00001 -0.00024 0.00011 -0.00028 67 4XZ 0.00000 -0.00002 -0.00002 0.00005 -0.00009 68 4YZ -0.00002 -0.00001 -0.00011 -0.00010 0.00004 69 9 O 1S -0.23905 0.96352 -0.00007 0.00004 -0.00005 70 2S -0.00613 0.02506 0.00000 0.00043 0.00011 71 2PX 0.00008 -0.00028 -0.00010 0.00003 0.00003 72 2PY 0.00023 -0.00086 -0.00001 -0.00007 0.00003 73 2PZ -0.00003 0.00017 -0.00001 0.00004 -0.00001 74 3S -0.00343 0.01244 0.00124 -0.00178 0.00047 75 3PX 0.00017 -0.00022 0.00058 0.00030 0.00074 76 3PY 0.00004 -0.00040 0.00046 0.00099 0.00020 77 3PZ -0.00008 0.00006 0.00001 -0.00034 -0.00005 78 4XX 0.00198 -0.00794 -0.00023 -0.00019 -0.00052 79 4YY 0.00195 -0.00799 -0.00054 0.00014 -0.00013 80 4ZZ 0.00200 -0.00787 0.00010 0.00040 0.00020 81 4XY -0.00001 0.00001 0.00024 -0.00011 -0.00028 82 4XZ -0.00002 -0.00001 -0.00002 0.00005 0.00009 83 4YZ 0.00000 0.00002 0.00011 0.00010 0.00004 6 7 8 9 10 O O O O O Eigenvalues -- -1.10931 -1.01364 -0.76948 -0.65007 -0.61311 1 1 C 1S -0.08252 -0.00003 0.11309 -0.12825 0.00002 2 2S 0.15888 0.00006 -0.23778 0.26937 -0.00005 3 2PX -0.08472 0.00000 -0.01020 0.08640 -0.00007 4 2PY 0.00004 0.12691 0.00000 -0.00009 -0.21808 5 2PZ -0.01566 -0.00001 0.01362 0.02183 0.00002 6 3S 0.02884 0.00002 -0.16663 0.25461 -0.00004 7 3PX 0.01161 0.00001 -0.01385 0.03059 -0.00002 8 3PY 0.00000 0.00553 0.00001 -0.00003 -0.05635 9 3PZ 0.00605 0.00000 -0.00129 0.01578 0.00000 10 4XX 0.00705 -0.00001 0.00797 -0.00235 0.00001 11 4YY 0.00720 0.00001 -0.00380 -0.01342 -0.00001 12 4ZZ -0.00951 0.00000 0.00174 0.00544 0.00000 13 4XY 0.00000 -0.02446 0.00000 0.00000 0.01823 14 4XZ 0.00282 0.00000 0.00048 -0.00379 0.00000 15 4YZ 0.00000 -0.00515 0.00000 0.00000 0.00690 16 2 C 1S -0.05890 -0.04448 -0.13166 -0.06785 -0.09893 17 2S 0.10882 0.08519 0.26498 0.13722 0.20538 18 2PX 0.07562 0.07490 -0.00343 -0.11510 -0.00276 19 2PY -0.00972 0.04790 -0.08112 -0.16428 0.14877 20 2PZ -0.00607 -0.00653 -0.00352 0.01955 -0.00552 21 3S 0.03816 -0.01288 0.17511 0.10888 0.17887 22 3PX -0.00534 -0.03690 -0.01209 -0.03222 -0.02015 23 3PY 0.00229 0.02736 -0.00853 -0.02789 0.03956 24 3PZ 0.00109 0.00275 0.00093 0.00667 0.00049 25 4XX 0.01170 0.01444 -0.00542 -0.01369 0.00550 26 4YY -0.00128 -0.00834 0.00771 0.00668 -0.00350 27 4ZZ -0.00926 -0.00680 -0.01406 -0.00433 -0.01076 28 4XY 0.00252 0.00745 -0.00278 -0.01215 -0.00199 29 4XZ -0.00172 -0.00202 -0.00111 0.00266 -0.00224 30 4YZ -0.00059 -0.00085 -0.00018 0.00064 -0.00082 31 3 C 1S -0.05892 0.04451 -0.13164 -0.06782 0.09896 32 2S 0.10886 -0.08524 0.26495 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0.05474 0.02959 21 3S -0.28960 -0.48528 0.91341 -0.51192 -3.92757 22 3PX -0.09951 -0.39453 0.85348 -0.17586 -1.19392 23 3PY 0.16690 0.05349 -0.11295 -0.17557 1.77818 24 3PZ 0.04099 0.04276 -0.01877 0.01592 0.09960 25 4XX 0.11027 -0.34793 0.48239 -0.09554 0.09516 26 4YY -0.06155 0.14186 -0.56504 -0.05142 -0.79704 27 4ZZ -0.06498 0.34999 -0.07124 0.17328 0.78872 28 4XY 0.01100 0.05811 0.13965 -0.32826 0.19458 29 4XZ 0.42937 0.05444 -0.02704 0.07227 0.07268 30 4YZ 0.58466 -0.01074 -0.08878 0.06639 -0.00017 31 3 C 1S -0.00314 0.03430 0.01276 0.02269 -0.09740 32 2S -0.02819 -0.31002 -0.05239 -0.16051 0.34249 33 2PX -0.01692 -0.28965 -0.28066 -0.31061 0.28653 34 2PY 0.04714 0.11981 0.35898 0.17813 0.47274 35 2PZ 0.03128 0.01824 0.01026 0.05450 -0.03002 36 3S 0.29047 -0.48389 -0.91339 -0.47694 3.93218 37 3PX 0.10026 -0.39409 -0.85340 -0.16523 1.19606 38 3PY 0.16695 -0.05259 -0.11251 0.19154 1.77590 39 3PZ -0.04120 0.04264 0.01874 0.01503 -0.09957 40 4XX -0.10973 -0.34806 -0.48211 -0.09609 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4XY 0.01474 -0.01176 0.13511 -0.02220 0.18795 82 4XZ 0.53024 -0.02404 -0.01755 0.05708 -0.06367 83 4YZ -0.00600 -0.26752 0.19567 -0.03455 -0.02802 76 77 78 79 80 V V V V V Eigenvalues -- 2.86863 2.90451 3.10262 3.91134 4.02921 1 1 C 1S -0.08231 -0.00001 0.00004 -0.11733 0.00008 2 2S 0.27856 0.00033 0.00006 0.91845 -0.00050 3 2PX -0.41579 -0.00019 0.00006 0.15529 -0.00007 4 2PY 0.00037 0.44437 0.36156 -0.00002 -0.08483 5 2PZ -0.11537 -0.00009 0.00000 0.00840 -0.00003 6 3S 2.02447 0.00078 -0.00043 -1.90402 -0.00082 7 3PX -0.42682 -0.00015 0.00025 0.63122 0.00008 8 3PY 0.00016 0.54737 0.63531 -0.00023 -0.55988 9 3PZ -0.14084 -0.00010 0.00000 0.28446 0.00004 10 4XX -0.30010 -0.00010 -0.00009 -0.54278 0.00029 11 4YY 0.66397 0.00026 0.00015 -0.37096 0.00047 12 4ZZ -0.44047 -0.00009 0.00012 -0.50847 0.00033 13 4XY 0.00017 -0.43475 -0.49929 0.00001 -0.07867 14 4XZ 0.14651 0.00008 -0.00002 -0.00286 0.00000 15 4YZ -0.00003 -0.21864 -0.04505 0.00000 -0.06418 16 2 C 1S 0.01505 0.00773 0.03099 0.08054 -0.04620 17 2S -0.22692 -0.00246 -0.22730 -0.53774 0.39658 18 2PX -0.36352 -0.28203 -0.28566 0.03225 -0.09518 19 2PY -0.08193 -0.42194 -0.23240 0.02007 0.09211 20 2PZ 0.02552 0.03458 0.03665 -0.01795 0.01302 21 3S -0.66575 -0.18911 -0.89102 -0.76995 -2.88214 22 3PX -0.37500 -0.50394 -0.87345 -0.35771 -2.01842 23 3PY -0.23541 -0.15273 -0.26644 -0.04147 0.96298 24 3PZ 0.02833 0.07124 0.11512 0.05506 0.14409 25 4XX -0.44591 -0.51245 -0.26783 0.37674 -0.26906 26 4YY 0.19161 0.60888 0.21888 0.30300 -0.30927 27 4ZZ 0.14681 0.00893 0.17826 0.38105 -0.10404 28 4XY -0.13246 0.48853 -0.86575 0.13448 0.05585 29 4XZ 0.03146 0.08112 0.08335 -0.00042 0.01215 30 4YZ -0.00339 -0.04036 0.05761 -0.02413 -0.00081 31 3 C 1S 0.01503 -0.00769 -0.03098 0.08061 0.04599 32 2S -0.22715 0.00238 0.22758 -0.53812 -0.39496 33 2PX -0.36390 0.28162 0.28581 0.03235 0.09514 34 2PY 0.08245 -0.42194 -0.23271 -0.02003 0.09217 35 2PZ 0.02553 -0.03457 -0.03666 -0.01796 -0.01300 36 3S -0.66618 0.18838 0.89149 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0.00897 30 4YZ 0.00898 31 3 C 1S 1.99165 32 2S 0.70770 33 2PX 0.62560 34 2PY 0.77078 35 2PZ 0.64297 36 3S 0.44910 37 3PX 0.11664 38 3PY 0.16228 39 3PZ 0.43841 40 4XX 0.01377 41 4YY 0.00873 42 4ZZ -0.02627 43 4XY 0.02046 44 4XZ 0.00897 45 4YZ 0.00899 46 4 H 1S 0.53982 47 2S 0.32556 48 5 H 1S 0.52713 49 2S 0.30800 50 6 H 1S 0.52714 51 2S 0.30800 52 7 H 1S 0.53975 53 2S 0.30149 54 8 O 1S 1.99238 55 2S 0.90235 56 2PX 0.81760 57 2PY 0.96238 58 2PZ 1.13056 59 3S 1.00048 60 3PX 0.40386 61 3PY 0.56008 62 3PZ 0.68731 63 4XX 0.01030 64 4YY -0.00009 65 4ZZ -0.01418 66 4XY 0.01076 67 4XZ 0.00485 68 4YZ 0.00407 69 9 O 1S 1.99238 70 2S 0.90235 71 2PX 0.81763 72 2PY 0.96235 73 2PZ 1.13059 74 3S 1.00045 75 3PX 0.40394 76 3PY 0.56000 77 3PZ 0.68731 78 4XX 0.01030 79 4YY -0.00008 80 4ZZ -0.01418 81 4XY 0.01075 82 4XZ 0.00485 83 4YZ 0.00407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655101 -0.060693 -0.060693 0.352131 0.006377 0.006379 2 C -0.060693 4.824673 0.629363 0.007487 0.372551 -0.041804 3 C -0.060693 0.629363 4.824522 0.007492 -0.041794 0.372554 4 H 0.352131 0.007487 0.007492 0.673660 -0.000051 -0.000051 5 H 0.006377 0.372551 -0.041794 -0.000051 0.529465 0.000924 6 H 0.006379 -0.041804 0.372554 -0.000051 0.000924 0.529486 7 H 0.370647 0.004578 0.004575 -0.067025 -0.000197 -0.000197 8 O 0.264370 -0.046103 0.249838 -0.054131 0.002674 -0.034821 9 O 0.264450 0.249793 -0.046093 -0.054127 -0.034812 0.002674 7 8 9 1 C 0.370647 0.264370 0.264450 2 C 0.004578 -0.046103 0.249793 3 C 0.004575 0.249838 -0.046093 4 H -0.067025 -0.054131 -0.054127 5 H -0.000197 0.002674 -0.034812 6 H -0.000197 -0.034821 0.002674 7 H 0.593392 -0.032258 -0.032274 8 O -0.032258 8.165830 -0.042687 9 O -0.032274 -0.042687 8.165782 Mulliken charges: 1 1 C 0.201930 2 C 0.060155 3 C 0.060236 4 H 0.134615 5 H 0.164864 6 H 0.164856 7 H 0.158760 8 O -0.472711 9 O -0.472706 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495305 2 C 0.225020 3 C 0.225093 8 O -0.472711 9 O -0.472706 APT charges: 1 1 C 0.770016 2 C 0.237447 3 C 0.237689 4 H -0.097155 5 H 0.082480 6 H 0.082448 7 H -0.046128 8 O -0.633404 9 O -0.633392 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.626734 2 C 0.319926 3 C 0.320137 8 O -0.633404 9 O -0.633392 Electronic spatial extent (au): = 296.4346 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5947 Y= 0.0001 Z= 0.3874 Tot= 0.7097 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0481 YY= -30.8552 ZZ= -29.5570 XY= -0.0019 XZ= -0.1000 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7720 YY= -3.0351 ZZ= -1.7369 XY= -0.0019 XZ= -0.1000 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1006 YYY= 0.0048 ZZZ= -0.8346 XYY= -6.3069 XXY= -0.0033 XXZ= -0.3979 XZZ= 3.2720 YZZ= -0.0012 YYZ= 0.3636 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6597 YYYY= -155.0398 ZZZZ= -35.1734 XXXY= 0.0036 XXXZ= -3.0401 YYYX= -0.0058 YYYZ= 0.0003 ZZZX= 0.1111 ZZZY= -0.0002 XXYY= -46.7624 XXZZ= -36.6562 YYZZ= -32.2960 XXYZ= 0.0010 YYXZ= -0.0868 ZZXY= 0.0008 N-N= 1.776625253019D+02 E-N=-9.803307496928D+02 KE= 2.647882762489D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176764 29.026953 2 O -19.176756 29.027080 3 O -10.292830 15.888546 4 O -10.235175 15.873855 5 O -10.234274 15.887497 6 O -1.109313 2.289673 7 O -1.013644 2.786228 8 O -0.769478 1.767337 9 O -0.650072 1.926321 10 O -0.613114 1.765166 11 O -0.539374 1.341797 12 O -0.505173 1.277412 13 O -0.452064 1.631038 14 O -0.441422 1.749888 15 O -0.388718 2.034596 16 O -0.367135 2.412013 17 O -0.352467 1.370645 18 O -0.337696 2.362248 19 O -0.195932 1.975846 20 V 0.037951 1.654328 21 V 0.115613 1.811156 22 V 0.119243 1.063156 23 V 0.130568 1.303269 24 V 0.141131 1.851166 25 V 0.166521 1.457484 26 V 0.166788 1.208668 27 V 0.194700 2.514451 28 V 0.324173 1.770368 29 V 0.391472 2.409824 30 V 0.482856 1.804248 31 V 0.518159 2.099282 32 V 0.533208 2.400807 33 V 0.545186 2.660735 34 V 0.580447 1.856012 35 V 0.604319 2.568062 36 V 0.622944 2.167962 37 V 0.668659 2.012132 38 V 0.729479 2.130117 39 V 0.809667 2.682995 40 V 0.827845 2.796748 41 V 0.832547 2.634053 42 V 0.868413 2.432634 43 V 0.898919 2.691910 44 V 0.960086 3.301927 45 V 1.007011 2.498117 46 V 1.034360 2.498088 47 V 1.057478 3.079572 48 V 1.059630 2.787334 49 V 1.153648 2.738261 50 V 1.213433 2.662198 51 V 1.287116 3.091211 52 V 1.393906 2.491822 53 V 1.441284 2.704968 54 V 1.454330 2.736775 55 V 1.518231 2.852322 56 V 1.571304 2.712075 57 V 1.685378 2.815843 58 V 1.716426 2.747183 59 V 1.861179 3.319112 60 V 1.911305 3.618617 61 V 1.937144 3.620890 62 V 1.979404 3.840261 63 V 1.993175 3.554327 64 V 2.064071 3.604985 65 V 2.142430 3.557282 66 V 2.187330 3.889377 67 V 2.242691 3.531675 68 V 2.267451 3.591177 69 V 2.377956 3.637071 70 V 2.420462 3.728317 71 V 2.522641 3.775872 72 V 2.551326 4.350506 73 V 2.689543 4.423460 74 V 2.715790 4.283957 75 V 2.728547 4.876694 76 V 2.868631 4.609006 77 V 2.904509 4.699922 78 V 3.102623 4.777132 79 V 3.911342 10.626526 80 V 4.029214 11.035245 81 V 4.145966 10.298816 82 V 4.293945 10.139481 83 V 4.337298 10.004325 Total kinetic energy from orbitals= 2.647882762489D+02 Exact polarizability: 40.132 -0.001 37.496 0.076 0.000 22.090 Approx polarizability: 51.838 0.001 68.279 -0.489 0.001 30.555 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 --- -0.0013 -0.0009 -0.0006 2.3694 6.1841 7.2493 Low frequencies --- 152.4383 509.6823 715.5298 Diagonal vibrational polarizability: 4.9491060 3.8903744 16.6042468 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 -- 152.4382 509.6823 715.5298 Red. masses -- 2.6202 4.5519 1.4466 Frc consts -- 0.0359 0.6967 0.4364 IR Inten -- 11.2987 0.1347 44.1276 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.18 0.00 0.07 0.00 0.04 0.00 -0.01 2 6 0.02 0.00 0.10 0.01 0.00 0.34 -0.02 0.00 0.09 3 6 0.02 0.00 0.10 -0.01 0.00 -0.34 -0.02 0.00 0.09 4 1 -0.55 0.00 0.37 0.00 0.13 0.00 0.07 0.00 -0.01 5 1 0.03 0.00 0.21 0.03 0.01 0.58 -0.02 0.05 -0.69 6 1 0.03 0.00 0.21 -0.03 0.01 -0.58 -0.02 -0.05 -0.69 7 1 0.25 0.00 0.54 0.00 -0.03 0.00 0.04 0.00 -0.01 8 8 0.01 0.02 -0.18 -0.01 -0.03 0.18 0.00 0.09 -0.02 9 8 0.01 -0.02 -0.18 0.01 -0.03 -0.18 0.00 -0.09 -0.02 4 5 6 A A A Frequencies -- 724.7301 780.3074 885.4392 Red. masses -- 3.6271 1.2719 8.1852 Frc consts -- 1.1224 0.4563 3.7809 IR Inten -- 13.1398 0.2025 15.8702 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.05 0.00 0.01 0.00 0.00 -0.26 0.00 2 6 -0.11 -0.01 -0.07 0.00 -0.01 -0.11 -0.19 0.33 0.00 3 6 -0.11 0.01 -0.07 0.00 -0.01 0.11 0.19 0.33 0.00 4 1 0.34 0.00 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 5 1 0.13 0.21 0.53 0.06 0.01 0.69 -0.20 0.34 0.16 6 1 0.13 -0.22 0.53 -0.06 0.01 -0.70 0.20 0.34 -0.16 7 1 0.08 0.00 -0.04 0.00 -0.01 0.00 0.00 0.24 0.00 8 8 0.01 0.26 0.00 -0.01 0.00 0.01 0.28 -0.18 0.00 9 8 0.01 -0.26 0.00 0.01 0.00 -0.01 -0.28 -0.18 0.00 7 8 9 A A A Frequencies -- 943.9337 1008.8498 1023.8052 Red. masses -- 3.4673 4.6330 5.4021 Frc consts -- 1.8202 2.7782 3.3362 IR Inten -- 90.8944 15.8119 15.8473 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 -0.21 0.00 0.02 3 6 -0.05 0.03 0.02 -0.32 -0.03 -0.01 -0.22 0.00 0.02 4 1 0.00 0.18 0.00 0.00 0.38 0.00 0.49 0.00 0.08 5 1 0.33 0.32 -0.10 0.50 0.16 0.01 -0.32 -0.08 -0.01 6 1 -0.33 0.32 0.10 -0.49 0.16 -0.01 -0.33 0.08 -0.01 7 1 0.00 0.58 0.00 0.00 0.11 0.00 0.39 0.00 0.05 8 8 -0.02 -0.19 -0.04 0.19 0.05 0.00 -0.01 -0.16 -0.07 9 8 0.02 -0.19 0.04 -0.19 0.05 0.00 -0.01 0.17 -0.07 10 11 12 A A A Frequencies -- 1121.0401 1167.1854 1205.4938 Red. masses -- 1.7693 1.5619 2.3214 Frc consts -- 1.3101 1.2537 1.9876 IR Inten -- 34.2229 14.4864 171.1167 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.09 -0.09 0.00 0.16 0.12 0.00 0.03 2 6 0.11 -0.06 -0.01 -0.02 0.03 0.01 0.11 0.02 -0.01 3 6 0.11 0.06 -0.01 -0.02 -0.03 0.01 0.11 -0.02 -0.01 4 1 0.32 0.00 -0.01 0.58 0.00 -0.09 0.05 0.00 0.05 5 1 -0.31 -0.54 0.03 0.13 0.20 -0.03 0.50 0.43 -0.04 6 1 -0.31 0.54 0.03 0.13 -0.20 -0.03 0.50 -0.43 -0.04 7 1 -0.19 0.00 -0.16 -0.59 0.00 -0.37 0.10 0.00 0.02 8 8 -0.08 0.04 -0.02 0.04 -0.03 -0.05 -0.17 -0.02 0.00 9 8 -0.08 -0.04 -0.02 0.04 0.03 -0.05 -0.17 0.02 0.00 13 14 15 A A A Frequencies -- 1220.6088 1315.5617 1466.7002 Red. masses -- 1.0788 1.2804 1.3628 Frc consts -- 0.9470 1.3056 1.7272 IR Inten -- 0.7431 2.4693 8.3104 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 2 6 0.03 0.00 -0.01 0.08 0.06 -0.01 -0.06 -0.04 0.01 3 6 -0.03 0.00 0.01 -0.08 0.06 0.01 0.06 -0.04 -0.01 4 1 0.00 -0.63 0.00 0.00 0.45 0.00 0.00 0.71 0.00 5 1 -0.06 -0.10 0.00 -0.40 -0.46 0.04 0.12 0.17 -0.01 6 1 0.06 -0.10 0.00 0.40 -0.46 -0.04 -0.12 0.17 0.01 7 1 0.00 0.76 0.00 0.00 0.16 0.00 0.00 0.62 0.00 8 8 -0.01 0.01 0.03 -0.02 -0.04 -0.01 -0.05 0.02 0.00 9 8 0.01 0.02 -0.03 0.02 -0.04 0.01 0.05 0.02 0.00 16 17 18 A A A Frequencies -- 1567.4063 1702.6740 2973.9632 Red. masses -- 1.1056 5.8152 1.0725 Frc consts -- 1.6003 9.9329 5.5886 IR Inten -- 7.2744 29.6332 125.8147 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.02 0.03 0.00 -0.01 -0.04 0.00 -0.07 2 6 0.01 0.00 0.00 0.07 0.46 -0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.07 -0.46 -0.01 0.00 0.00 0.00 4 1 0.65 0.00 -0.27 0.04 0.00 0.00 0.33 0.00 0.92 5 1 0.01 0.00 0.00 -0.52 -0.04 0.05 0.00 0.00 0.00 6 1 0.01 0.00 0.00 -0.52 0.04 0.05 0.00 0.00 0.00 7 1 0.45 0.00 0.54 0.07 0.00 0.03 0.11 0.00 -0.13 8 8 -0.01 -0.01 0.00 -0.03 0.04 0.01 0.00 0.00 0.00 9 8 -0.01 0.01 0.00 -0.03 -0.04 0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 3115.3324 3300.7705 3326.1374 Red. masses -- 1.0977 1.0885 1.1130 Frc consts -- 6.2767 6.9875 7.2548 IR Inten -- 50.3006 1.4524 1.6052 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.04 0.04 0.00 -0.05 0.05 0.00 3 6 0.00 0.00 0.00 0.04 0.04 0.00 -0.05 -0.05 0.00 4 1 -0.06 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.01 0.00 0.00 0.52 -0.48 -0.03 0.51 -0.48 -0.03 6 1 0.01 0.00 0.00 -0.52 -0.48 0.03 0.51 0.48 -0.03 7 1 0.72 0.00 -0.67 0.00 0.00 0.00 -0.01 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 201.60600 210.82169 397.25372 X 0.00083 0.99999 0.00425 Y 1.00000 -0.00083 0.00000 Z 0.00000 -0.00425 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42962 0.41084 0.21803 Rotational constants (GHZ): 8.95182 8.56051 4.54304 Zero-point vibrational energy 180801.1 (Joules/Mol) 43.21251 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 219.32 733.32 1029.49 1042.72 1122.69 (Kelvin) 1273.95 1358.11 1451.51 1473.03 1612.92 1679.32 1734.43 1756.18 1892.80 2110.25 2255.15 2449.77 4278.86 4482.26 4749.07 4785.56 Zero-point correction= 0.068864 (Hartree/Particle) Thermal correction to Energy= 0.073114 Thermal correction to Enthalpy= 0.074058 Thermal correction to Gibbs Free Energy= 0.041834 Sum of electronic and zero-point Energies= -267.041616 Sum of electronic and thermal Energies= -267.037365 Sum of electronic and thermal Enthalpies= -267.036421 Sum of electronic and thermal Free Energies= -267.068645 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.880 14.242 67.821 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.338 Vibrational 44.102 8.281 4.742 Vibration 1 0.619 1.900 2.642 Vibration 2 0.865 1.229 0.634 Q Log10(Q) Ln(Q) Total Bot 0.572200D-19 -19.242452 -44.307384 Total V=0 0.270706D+13 12.432499 28.626886 Vib (Bot) 0.512051D-31 -31.290687 -72.049470 Vib (Bot) 1 0.132923D+01 0.123600 0.284599 Vib (Bot) 2 0.319681D+00 -0.495284 -1.140433 Vib (V=0) 0.242250D+01 0.384264 0.884800 Vib (V=0) 1 0.192016D+01 0.283337 0.652407 Vib (V=0) 2 0.109346D+01 0.038803 0.089348 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465147D+05 4.667590 10.747523 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028704 -0.000044080 -0.000007176 2 6 0.000047368 0.000013867 -0.000009874 3 6 -0.000030449 0.000001147 0.000003472 4 1 0.000008083 0.000004186 0.000006264 5 1 0.000004695 -0.000007818 0.000000179 6 1 0.000004151 0.000000782 0.000001593 7 1 0.000005809 -0.000000884 0.000000597 8 8 0.000034800 0.000021883 -0.000002354 9 8 -0.000045754 0.000010916 0.000007300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047368 RMS 0.000019734 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039809 RMS 0.000009997 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 --- 0.00297 0.00894 0.01857 0.03450 0.08375 Eigenvalues --- 0.09241 0.10392 0.11157 0.11502 0.11922 Eigenvalues --- 0.20765 0.26510 0.26737 0.29318 0.32191 Eigenvalues --- 0.34992 0.37904 0.38481 0.38966 0.42464 Eigenvalues --- 0.58870 Angle between quadratic step and forces= 38.49 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004864 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 2.08612 0.00001 0.00000 0.00004 0.00004 2.08616 R2 2.06619 0.00000 0.00000 0.00001 0.00001 2.06620 R3 2.69869 -0.00003 0.00000 -0.00019 -0.00019 2.69849 R4 2.69836 0.00002 0.00000 0.00013 0.00013 2.69849 R5 2.51354 0.00000 0.00000 0.00000 0.00000 2.51355 R6 2.03789 -0.00001 0.00000 -0.00002 -0.00002 2.03787 R7 2.62577 -0.00004 0.00000 -0.00017 -0.00017 2.62560 R8 2.03789 0.00000 0.00000 -0.00002 -0.00002 2.03787 R9 2.62550 0.00001 0.00000 0.00011 0.00011 2.62560 A1 1.93589 0.00000 0.00000 -0.00006 -0.00006 1.93583 A2 1.91007 0.00000 0.00000 0.00011 0.00011 1.91019 A3 1.91028 0.00000 0.00000 -0.00009 -0.00009 1.91019 A4 1.91590 0.00000 0.00000 0.00005 0.00005 1.91594 A5 1.91596 0.00000 0.00000 -0.00002 -0.00002 1.91594 A6 1.87471 0.00000 0.00000 0.00001 0.00001 1.87472 A7 2.31369 -0.00001 0.00000 -0.00010 -0.00010 2.31358 A8 1.92797 0.00001 0.00000 0.00009 0.00009 1.92806 A9 2.31349 0.00001 0.00000 0.00009 0.00009 2.31358 A10 1.92815 -0.00001 0.00000 -0.00009 -0.00009 1.92806 A11 1.81619 0.00000 0.00000 0.00002 0.00002 1.81621 A12 1.81625 0.00000 0.00000 -0.00004 -0.00004 1.81621 A13 4.24166 0.00000 0.00000 -0.00002 -0.00002 4.24164 A14 4.24164 0.00000 0.00000 0.00000 0.00000 4.24164 A15 3.09272 0.00000 0.00000 0.00009 0.00009 3.09281 A16 3.19039 0.00000 0.00000 -0.00001 -0.00001 3.19038 D1 1.75516 0.00000 0.00000 -0.00009 -0.00009 1.75507 D2 -2.39955 0.00000 0.00000 -0.00007 -0.00007 -2.39962 D3 -0.31717 0.00000 0.00000 -0.00005 -0.00005 -0.31723 D4 -1.75498 0.00000 0.00000 -0.00009 -0.00009 -1.75507 D5 2.39956 0.00000 0.00000 0.00006 0.00006 2.39962 D6 0.31722 0.00000 0.00000 0.00001 0.00001 0.31723 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 3.09280 0.00000 0.00000 0.00001 0.00001 3.09281 D9 -3.09271 0.00000 0.00000 -0.00009 -0.00009 -3.09281 D10 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D11 -0.19844 0.00000 0.00000 0.00006 0.00006 -0.19838 D12 0.19829 0.00000 0.00000 0.00009 0.00009 0.19838 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000130 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-1.123234D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1039 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0934 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4281 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4279 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3301 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3895 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0784 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3894 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.9185 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.4392 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.4508 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.7727 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.7764 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.4128 -DE/DX = 0.0 ! ! A7 A(3,2,5) 132.5644 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.4648 -DE/DX = 0.0 ! ! A9 A(2,3,6) 132.5531 -DE/DX = 0.0 ! ! A10 A(2,3,8) 110.475 -DE/DX = 0.0 ! ! A11 A(1,8,3) 104.0598 -DE/DX = 0.0 ! ! A12 A(1,9,2) 104.0632 -DE/DX = 0.0 ! ! A13 L(5,2,9,3,-1) 243.0292 -DE/DX = 0.0 ! ! A14 L(6,3,8,2,-1) 243.0281 -DE/DX = 0.0 ! ! A15 L(5,2,9,3,-2) 177.1999 -DE/DX = 0.0 ! ! A16 L(6,3,8,2,-2) 182.7959 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 100.5633 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -137.4843 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -18.1726 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -100.5531 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 137.4847 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 18.1754 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0004 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 177.2045 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) -177.1995 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 0.0046 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) -11.3698 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 10:54:30 2017.