Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4800. 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 08-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangem ent\DIOXOLEJMOL.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultr afine pop=full ---------------------------------------------------------------------- 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 0.98128 -0.66532 0.03165 C 0.98155 0.66479 0.03154 C -1.13688 0.00033 0.09388 O -0.31423 -1.15079 -0.09832 H 1.7742 -1.39507 0.07213 H 1.775 1.39402 0.07204 H -1.94943 0.00061 -0.63773 O -0.31342 1.15092 -0.09828 H -1.5342 0.00057 1.12391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3301 estimate D2E/DX2 ! ! R2 R(1,4) 1.3896 estimate D2E/DX2 ! ! R3 R(1,5) 1.0784 estimate D2E/DX2 ! ! R4 R(2,6) 1.0784 estimate D2E/DX2 ! ! R5 R(2,8) 1.3893 estimate D2E/DX2 ! ! R6 R(3,4) 1.4279 estimate D2E/DX2 ! ! R7 R(3,7) 1.0934 estimate D2E/DX2 ! ! R8 R(3,8) 1.4279 estimate D2E/DX2 ! ! R9 R(3,9) 1.104 estimate D2E/DX2 ! ! A1 A(2,1,4) 110.4597 estimate D2E/DX2 ! ! A2 A(2,1,5) 132.5762 estimate D2E/DX2 ! ! A3 A(4,1,5) 116.9106 estimate D2E/DX2 ! ! A4 A(1,2,6) 132.5588 estimate D2E/DX2 ! ! A5 A(1,2,8) 110.4709 estimate D2E/DX2 ! ! A6 A(6,2,8) 116.9175 estimate D2E/DX2 ! ! A7 A(4,3,7) 109.7732 estimate D2E/DX2 ! ! A8 A(4,3,8) 107.4126 estimate D2E/DX2 ! ! A9 A(4,3,9) 109.4575 estimate D2E/DX2 ! ! A10 A(7,3,8) 109.7743 estimate D2E/DX2 ! ! A11 A(7,3,9) 110.9065 estimate D2E/DX2 ! ! A12 A(8,3,9) 109.4467 estimate D2E/DX2 ! ! A13 A(1,4,3) 104.0574 estimate D2E/DX2 ! ! A14 A(2,8,3) 104.0644 estimate D2E/DX2 ! ! D1 D(4,1,2,6) -177.1955 estimate D2E/DX2 ! ! D2 D(4,1,2,8) 0.0084 estimate D2E/DX2 ! ! D3 D(5,1,2,6) -0.0088 estimate D2E/DX2 ! ! D4 D(5,1,2,8) 177.1952 estimate D2E/DX2 ! ! D5 D(2,1,4,3) -11.3885 estimate D2E/DX2 ! ! D6 D(5,1,4,3) 170.9344 estimate D2E/DX2 ! ! D7 D(1,2,8,3) 11.3756 estimate D2E/DX2 ! ! D8 D(6,2,8,3) -170.9339 estimate D2E/DX2 ! ! D9 D(7,3,4,1) 137.5125 estimate D2E/DX2 ! ! D10 D(8,3,4,1) 18.2032 estimate D2E/DX2 ! ! D11 D(9,3,4,1) -100.5379 estimate D2E/DX2 ! ! D12 D(4,3,8,2) -18.1999 estimate D2E/DX2 ! ! D13 D(7,3,8,2) -137.5086 estimate D2E/DX2 ! ! D14 D(9,3,8,2) 100.548 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 0.981279 -0.665315 0.031647 2 6 0 0.981545 0.664792 0.031541 3 6 0 -1.136880 0.000331 0.093882 4 8 0 -0.314230 -1.150791 -0.098319 5 1 0 1.774198 -1.395069 0.072125 6 1 0 1.774996 1.394016 0.072037 7 1 0 -1.949431 0.000612 -0.637733 8 8 0 -0.313424 1.150919 -0.098276 9 1 0 -1.534195 0.000567 1.123913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330107 0.000000 3 C 2.221161 2.221063 0.000000 4 O 1.389576 2.234332 1.427857 0.000000 5 H 1.078378 2.207481 3.228311 2.109563 0.000000 6 H 2.207365 1.078412 3.228290 3.296958 2.789085 7 H 3.079057 3.078909 1.093389 2.071371 4.039460 8 O 2.234243 1.389286 1.427886 2.301710 3.296856 9 H 2.822065 2.821953 1.104003 2.075522 3.741594 6 7 8 9 6 H 0.000000 7 H 4.039394 0.000000 8 O 2.109408 2.071410 0.000000 9 H 3.741509 1.809922 2.075413 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981278 0.665316 0.031647 2 6 0 -0.981546 -0.664791 0.031541 3 6 0 1.136880 -0.000333 0.093882 4 8 0 0.314232 1.150790 -0.098319 5 1 0 -1.774196 1.395072 0.072125 6 1 0 -1.774998 -1.394013 0.072037 7 1 0 1.949431 -0.000615 -0.637733 8 8 0 0.313422 -1.150920 -0.098276 9 1 0 1.534195 -0.000569 1.123913 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9521665 8.5613331 4.5434714 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.854346645767 1.257265880634 0.059804063468 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 -1.854346645767 1.257265880634 0.059804063468 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 -1.854346645767 1.257265880634 0.059804063468 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.854346645767 1.257265880634 0.059804063468 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.854853159771 -1.256272076028 0.059603752498 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 -1.854853159771 -1.256272076028 0.059603752498 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 -1.854853159771 -1.256272076028 0.059603752498 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.854853159771 -1.256272076028 0.059603752498 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.148391844995 -0.000628886823 0.177411169348 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 2.148391844995 -0.000628886823 0.177411169348 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 2.148391844995 -0.000628886823 0.177411169348 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.148391844995 -0.000628886823 0.177411169348 0.8000000000D+00 0.1000000000D+01 Atom O4 Shell 13 S 6 bf 46 - 46 0.593811970982 2.174678817931 -0.185796083118 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 O4 Shell 14 SP 3 bf 47 - 50 0.593811970982 2.174678817931 -0.185796083118 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 O4 Shell 15 SP 1 bf 51 - 54 0.593811970982 2.174678817931 -0.185796083118 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 16 D 1 bf 55 - 60 0.593811970982 2.174678817931 -0.185796083118 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -3.352744290778 2.636303378241 0.136296397875 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -3.352744290778 2.636303378241 0.136296397875 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -3.354260358650 -2.634303430784 0.136130101975 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -3.354260358650 -2.634303430784 0.136130101975 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 3.683890703183 -0.001162249876 -1.205140815363 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 3.683890703183 -0.001162249876 -1.205140815363 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 23 S 6 bf 67 - 67 0.592282194856 -2.174922717057 -0.185714824895 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 24 SP 3 bf 68 - 71 0.592282194856 -2.174922717057 -0.185714824895 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 25 SP 1 bf 72 - 75 0.592282194856 -2.174922717057 -0.185714824895 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 26 D 1 bf 76 - 81 0.592282194856 -2.174922717057 -0.185714824895 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 2.899208382799 -0.001076011280 2.123887667731 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 2.899208382799 -0.001076011280 2.123887667731 0.1612777588D+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 177.6684204182 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 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110479105 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0088 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17677 -19.17675 -10.29282 -10.23519 -10.23428 Alpha occ. eigenvalues -- -1.10936 -1.01366 -0.76949 -0.65006 -0.61314 Alpha occ. eigenvalues -- -0.53940 -0.50518 -0.45208 -0.44142 -0.38874 Alpha occ. eigenvalues -- -0.36716 -0.35244 -0.33768 -0.19595 Alpha virt. eigenvalues -- 0.03793 0.11565 0.11925 0.13056 0.14114 Alpha virt. eigenvalues -- 0.16653 0.16679 0.19479 0.32416 0.39149 Alpha virt. eigenvalues -- 0.48284 0.51816 0.53325 0.54519 0.58044 Alpha virt. eigenvalues -- 0.60430 0.62294 0.66867 0.72950 0.80968 Alpha virt. eigenvalues -- 0.82785 0.83253 0.86840 0.89892 0.96008 Alpha virt. eigenvalues -- 1.00702 1.03438 1.05746 1.05957 1.15367 Alpha virt. eigenvalues -- 1.21345 1.28703 1.39388 1.44122 1.45445 Alpha virt. eigenvalues -- 1.51822 1.57131 1.68531 1.71649 1.86110 Alpha virt. eigenvalues -- 1.91141 1.93710 1.97961 1.99327 2.06408 Alpha virt. eigenvalues -- 2.14239 2.18732 2.24281 2.26757 2.37802 Alpha virt. eigenvalues -- 2.42055 2.52258 2.55132 2.68959 2.71589 Alpha virt. eigenvalues -- 2.72858 2.86873 2.90452 3.10261 3.91137 Alpha virt. eigenvalues -- 4.02926 4.14596 4.29392 4.33728 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17677 -19.17675 -10.29282 -10.23519 -10.23428 1 1 C 1S -0.00001 0.00000 -0.00010 0.69261 0.71123 2 2S 0.00002 0.00028 -0.00034 0.03381 0.03541 3 2PX -0.00009 0.00035 0.00006 0.00077 0.00078 4 2PY 0.00003 0.00015 0.00015 0.00042 -0.00010 5 2PZ 0.00000 -0.00005 0.00000 -0.00003 -0.00006 6 3S 0.00055 -0.00203 0.00055 -0.00454 -0.01153 7 3PX 0.00093 -0.00139 0.00114 -0.00019 0.00014 8 3PY -0.00022 -0.00048 -0.00080 -0.00015 0.00280 9 3PZ -0.00005 0.00017 0.00001 -0.00005 0.00001 10 4XX -0.00006 0.00011 0.00018 -0.00644 -0.00626 11 4YY -0.00012 0.00007 -0.00001 -0.00651 -0.00637 12 4ZZ -0.00004 0.00001 -0.00012 -0.00687 -0.00689 13 4XY 0.00004 0.00010 -0.00002 0.00002 -0.00004 14 4XZ 0.00001 -0.00001 0.00001 -0.00005 -0.00006 15 4YZ 0.00000 -0.00002 -0.00001 0.00001 -0.00001 16 2 C 1S 0.00000 -0.00001 -0.00010 0.71090 -0.69294 17 2S 0.00028 0.00006 -0.00034 0.03472 -0.03452 18 2PX 0.00035 -0.00004 0.00006 0.00079 -0.00076 19 2PY -0.00015 -0.00005 -0.00015 -0.00042 -0.00011 20 2PZ -0.00005 0.00000 0.00000 -0.00003 0.00006 21 3S -0.00209 0.00028 0.00055 -0.00483 0.01140 22 3PX -0.00150 0.00074 0.00114 -0.00018 -0.00015 23 3PY 0.00045 0.00028 0.00080 0.00008 0.00280 24 3PZ 0.00017 -0.00003 0.00001 -0.00005 -0.00001 25 4XX 0.00012 -0.00004 0.00018 -0.00660 0.00609 26 4YY 0.00009 -0.00011 -0.00001 -0.00667 0.00619 27 4ZZ 0.00002 -0.00003 -0.00012 -0.00705 0.00671 28 4XY -0.00010 -0.00005 0.00002 -0.00002 -0.00004 29 4XZ -0.00001 0.00001 0.00001 -0.00005 0.00006 30 4YZ 0.00002 0.00001 0.00001 -0.00001 -0.00001 31 3 C 1S 0.00002 0.00002 0.99304 0.00001 0.00000 32 2S 0.00024 0.00027 0.04864 -0.00046 -0.00001 33 2PX -0.00018 -0.00020 -0.00103 -0.00016 0.00000 34 2PY -0.00031 0.00028 0.00000 0.00000 -0.00001 35 2PZ -0.00006 -0.00007 -0.00016 -0.00008 0.00000 36 3S -0.00185 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66 2S 0.00000 -0.00019 0.00000 -0.00019 0.11010 67 8 O 1S 0.00000 0.00000 0.00000 0.00017 0.00000 68 2S 0.00000 0.00003 -0.00005 -0.00253 -0.00005 69 2PX 0.00000 0.00011 -0.00014 -0.00349 -0.00011 70 2PY 0.00000 0.00015 -0.00001 -0.00018 -0.00004 71 2PZ 0.00000 0.00000 0.00000 -0.00007 -0.00006 72 3S 0.00001 0.00003 -0.00257 -0.01412 -0.00200 73 3PX 0.00003 0.00093 -0.00231 -0.00926 -0.00198 74 3PY 0.00003 0.00135 -0.00017 -0.00052 -0.00049 75 3PZ 0.00000 -0.00001 -0.00007 -0.00033 -0.00158 76 4XX 0.00000 -0.00001 0.00011 0.00036 0.00009 77 4YY 0.00000 0.00003 0.00000 0.00015 0.00000 78 4ZZ 0.00000 0.00000 0.00000 0.00012 0.00000 79 4XY 0.00000 0.00000 0.00002 0.00007 0.00003 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00069 83 2S 0.00000 -0.00005 0.00000 -0.00004 -0.01207 66 67 68 69 70 66 2S 0.15027 67 8 O 1S 0.00007 2.07553 68 2S -0.00106 -0.04170 0.50669 69 2PX -0.00200 0.00000 0.00000 0.53913 70 2PY -0.00111 0.00000 0.00000 0.00000 0.66479 71 2PZ -0.00176 0.00000 0.00000 0.00000 0.00000 72 3S -0.00490 -0.04052 0.44880 0.00000 0.00000 73 3PX -0.00509 0.00000 0.00000 0.13999 0.00000 74 3PY -0.00318 0.00000 0.00000 0.00000 0.21211 75 3PZ -0.00750 0.00000 0.00000 0.00000 0.00000 76 4XX 0.00058 -0.00060 0.00164 0.00000 0.00000 77 4YY -0.00024 -0.00043 -0.00421 0.00000 0.00000 78 4ZZ 0.00003 -0.00038 -0.00580 0.00000 0.00000 79 4XY -0.00002 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00011 0.00000 0.00000 0.00000 0.00000 81 4YZ -0.00002 0.00000 0.00000 0.00000 0.00000 82 9 H 1S -0.01114 0.00000 -0.00004 -0.00006 -0.00003 83 2S -0.04314 0.00001 -0.00033 -0.00116 -0.00103 71 72 73 74 75 71 2PZ 0.82409 72 3S 0.00000 0.73070 73 3PX 0.00000 0.00000 0.14723 74 3PY 0.00000 0.00000 0.00000 0.27086 75 3PZ 0.29536 0.00000 0.00000 0.00000 0.42624 76 4XX 0.00000 0.00145 0.00000 0.00000 0.00000 77 4YY 0.00000 -0.01156 0.00000 0.00000 0.00000 78 4ZZ 0.00000 -0.00790 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S -0.00020 -0.00156 -0.00137 -0.00061 -0.00519 83 2S -0.00634 -0.00155 -0.00404 -0.00345 -0.02721 76 77 78 79 80 76 4XX 0.00097 77 4YY -0.00013 0.00295 78 4ZZ 0.00003 -0.00010 0.00070 79 4XY 0.00000 0.00000 0.00000 0.00164 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00061 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00001 0.00000 0.00001 0.00001 0.00006 83 2S 0.00008 -0.00024 0.00007 -0.00003 0.00018 81 82 83 81 4YZ 0.00148 82 9 H 1S 0.00001 0.22357 83 2S -0.00013 0.12289 0.20445 Gross orbital populations: 1 1 1 C 1S 1.99165 2 2S 0.70770 3 2PX 0.62540 4 2PY 0.77083 5 2PZ 0.64304 6 3S 0.44920 7 3PX 0.11665 8 3PY 0.16230 9 3PZ 0.43848 10 4XX 0.01375 11 4YY 0.00875 12 4ZZ -0.02627 13 4XY 0.02044 14 4XZ 0.00897 15 4YZ 0.00898 16 2 C 1S 1.99165 17 2S 0.70770 18 2PX 0.62562 19 2PY 0.77079 20 2PZ 0.64296 21 3S 0.44908 22 3PX 0.11666 23 3PY 0.16227 24 3PZ 0.43837 25 4XX 0.01377 26 4YY 0.00873 27 4ZZ -0.02627 28 4XY 0.02046 29 4XZ 0.00897 30 4YZ 0.00899 31 3 C 1S 1.99194 32 2S 0.71048 33 2PX 0.67261 34 2PY 0.53058 35 2PZ 0.77997 36 3S 0.45820 37 3PX 0.18290 38 3PY 0.09872 39 3PZ 0.29802 40 4XX 0.00609 41 4YY 0.00370 42 4ZZ 0.00870 43 4XY 0.02469 44 4XZ 0.02008 45 4YZ 0.01139 46 4 O 1S 1.99238 47 2S 0.90236 48 2PX 0.81763 49 2PY 0.96236 50 2PZ 1.13056 51 3S 1.00046 52 3PX 0.40396 53 3PY 0.55998 54 3PZ 0.68730 55 4XX 0.01030 56 4YY -0.00008 57 4ZZ -0.01417 58 4XY 0.01075 59 4XZ 0.00485 60 4YZ 0.00407 61 5 H 1S 0.52714 62 2S 0.30799 63 6 H 1S 0.52714 64 2S 0.30800 65 7 H 1S 0.53976 66 2S 0.30151 67 8 O 1S 1.99238 68 2S 0.90234 69 2PX 0.81764 70 2PY 0.96249 71 2PZ 1.13053 72 3S 1.00038 73 3PX 0.40381 74 3PY 0.56007 75 3PZ 0.68725 76 4XX 0.01030 77 4YY -0.00009 78 4ZZ -0.01417 79 4XY 0.01076 80 4XZ 0.00485 81 4YZ 0.00407 82 9 H 1S 0.53980 83 2S 0.32565 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824740 0.629343 -0.060689 0.249786 0.372557 -0.041801 2 C 0.629343 4.824499 -0.060709 -0.046095 -0.041790 0.372555 3 C -0.060689 -0.060709 4.655040 0.264467 0.006377 0.006380 4 O 0.249786 -0.046095 0.264467 8.165800 -0.034813 0.002674 5 H 0.372557 -0.041790 0.006377 -0.034813 0.529451 0.000924 6 H -0.041801 0.372555 0.006380 0.002674 0.000924 0.529477 7 H 0.004581 0.004575 0.370662 -0.032271 -0.000197 -0.000198 8 O -0.046127 0.249882 0.264430 -0.042710 0.002674 -0.034826 9 H 0.007486 0.007497 0.352110 -0.054137 -0.000051 -0.000051 7 8 9 1 C 0.004581 -0.046127 0.007486 2 C 0.004575 0.249882 0.007497 3 C 0.370662 0.264430 0.352110 4 O -0.032271 -0.042710 -0.054137 5 H -0.000197 0.002674 -0.000051 6 H -0.000198 -0.034826 -0.000051 7 H 0.593410 -0.032258 -0.067041 8 O -0.032258 8.165702 -0.054154 9 H -0.067041 -0.054154 0.673798 Mulliken charges: 1 1 C 0.060124 2 C 0.060242 3 C 0.201932 4 O -0.472699 5 H 0.164868 6 H 0.164866 7 H 0.158737 8 O -0.472614 9 H 0.134543 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.224992 2 C 0.225108 3 C 0.495213 4 O -0.472699 8 O -0.472614 Electronic spatial extent (au): = 296.4180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5954 Y= -0.0006 Z= 0.3878 Tot= 0.7106 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0492 YY= -30.8536 ZZ= -29.5577 XY= -0.0027 XZ= -0.0999 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7709 YY= -3.0334 ZZ= -1.7375 XY= -0.0027 XZ= -0.0999 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1003 YYY= 0.0045 ZZZ= -0.8367 XYY= -6.3077 XXY= -0.0045 XXZ= -0.3980 XZZ= 3.2704 YZZ= -0.0018 YYZ= 0.3638 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6549 YYYY= -155.0206 ZZZZ= -35.1794 XXXY= 0.0048 XXXZ= -3.0417 YYYX= -0.0076 YYYZ= 0.0002 ZZZX= 0.1105 ZZZY= -0.0003 XXYY= -46.7578 XXZZ= -36.6573 YYZZ= -32.2941 XXYZ= 0.0010 YYXZ= -0.0869 ZZXY= 0.0008 N-N= 1.776684204182D+02 E-N=-9.803425035139D+02 KE= 2.647886201422D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176773 29.026992 2 O -19.176745 29.027035 3 O -10.292818 15.888544 4 O -10.235186 15.873856 5 O -10.234285 15.887494 6 O -1.109362 2.289664 7 O -1.013663 2.786260 8 O -0.769495 1.767420 9 O -0.650057 1.926364 10 O -0.613140 1.765189 11 O -0.539396 1.341796 12 O -0.505181 1.277597 13 O -0.452081 1.631114 14 O -0.441420 1.749567 15 O -0.388737 2.034781 16 O -0.367157 2.411912 17 O -0.352445 1.370505 18 O -0.337681 2.362443 19 O -0.195947 1.975778 20 V 0.037931 1.654285 21 V 0.115655 1.810616 22 V 0.119250 1.063514 23 V 0.130559 1.304191 24 V 0.141140 1.849575 25 V 0.166532 1.457797 26 V 0.166786 1.208899 27 V 0.194787 2.514463 28 V 0.324162 1.770088 29 V 0.391489 2.410337 30 V 0.482836 1.804291 31 V 0.518164 2.098933 32 V 0.533246 2.401741 33 V 0.545195 2.660811 34 V 0.580442 1.855891 35 V 0.604297 2.567866 36 V 0.622936 2.168017 37 V 0.668666 2.012101 38 V 0.729500 2.130219 39 V 0.809678 2.682996 40 V 0.827850 2.796678 41 V 0.832530 2.634071 42 V 0.868399 2.432594 43 V 0.898917 2.692019 44 V 0.960079 3.301725 45 V 1.007020 2.497360 46 V 1.034383 2.498595 47 V 1.057461 3.079314 48 V 1.059574 2.787827 49 V 1.153674 2.737998 50 V 1.213449 2.662430 51 V 1.287031 3.091185 52 V 1.393882 2.491817 53 V 1.441220 2.704963 54 V 1.454451 2.736917 55 V 1.518218 2.852339 56 V 1.571309 2.712135 57 V 1.685313 2.815609 58 V 1.716489 2.747313 59 V 1.861097 3.318683 60 V 1.911405 3.617970 61 V 1.937097 3.621230 62 V 1.979605 3.841432 63 V 1.993270 3.554272 64 V 2.064079 3.605093 65 V 2.142389 3.557212 66 V 2.187324 3.889685 67 V 2.242808 3.531687 68 V 2.267568 3.591431 69 V 2.378020 3.637163 70 V 2.420551 3.728486 71 V 2.522581 3.775850 72 V 2.551319 4.350462 73 V 2.689592 4.423645 74 V 2.715888 4.284031 75 V 2.728578 4.876817 76 V 2.868727 4.609157 77 V 2.904522 4.699925 78 V 3.102609 4.777120 79 V 3.911369 10.626735 80 V 4.029258 11.035330 81 V 4.145961 10.298765 82 V 4.293924 10.139468 83 V 4.337283 10.004409 Total kinetic energy from orbitals= 2.647886201422D+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 -0.000095091 -0.000046195 -0.000021493 2 6 0.000068892 -0.000009094 0.000008377 3 6 -0.000085457 -0.000010379 0.000004227 4 8 0.000100021 -0.000010652 0.000025419 5 1 0.000017410 0.000006896 0.000004556 6 1 -0.000002705 -0.000009895 0.000001975 7 1 -0.000001125 0.000003086 -0.000001245 8 8 -0.000027058 0.000083725 -0.000006526 9 1 0.000025112 -0.000007493 -0.000015290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100021 RMS 0.000040335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069076 RMS 0.000022375 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01538 0.02290 0.02556 0.02807 0.07630 Eigenvalues --- 0.10020 0.11714 0.12023 0.15982 0.15988 Eigenvalues --- 0.22275 0.23253 0.33243 0.34424 0.36187 Eigenvalues --- 0.36191 0.38388 0.39734 0.44724 0.46924 Eigenvalues --- 0.56690 RFO step: Lambda=-5.83236522D-08 EMin= 1.53805118D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008049 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51354 0.00002 0.00000 0.00002 0.00002 2.51356 R2 2.62592 -0.00007 0.00000 -0.00016 -0.00016 2.62576 R3 2.03784 0.00001 0.00000 0.00002 0.00002 2.03786 R4 2.03790 -0.00001 0.00000 -0.00002 -0.00002 2.03788 R5 2.62537 0.00006 0.00000 0.00013 0.00013 2.62551 R6 2.69826 0.00005 0.00000 0.00012 0.00012 2.69838 R7 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R8 2.69831 0.00005 0.00000 0.00015 0.00015 2.69846 R9 2.08626 -0.00002 0.00000 -0.00007 -0.00007 2.08619 A1 1.92789 0.00002 0.00000 0.00007 0.00007 1.92795 A2 2.31389 -0.00003 0.00000 -0.00014 -0.00014 2.31375 A3 2.04048 0.00001 0.00000 0.00008 0.00008 2.04056 A4 2.31359 -0.00001 0.00000 -0.00005 -0.00005 2.31354 A5 1.92808 0.00000 0.00000 0.00002 0.00002 1.92811 A6 2.04060 0.00000 0.00000 0.00002 0.00002 2.04062 A7 1.91590 0.00001 0.00000 0.00011 0.00011 1.91601 A8 1.87470 0.00000 0.00000 0.00001 0.00001 1.87472 A9 1.91039 -0.00002 0.00000 -0.00019 -0.00019 1.91020 A10 1.91592 0.00000 0.00000 0.00006 0.00006 1.91599 A11 1.93568 0.00001 0.00000 0.00009 0.00009 1.93577 A12 1.91021 0.00000 0.00000 -0.00008 -0.00008 1.91012 A13 1.81614 0.00001 0.00000 0.00004 0.00004 1.81619 A14 1.81627 -0.00003 0.00000 -0.00008 -0.00008 1.81619 D1 -3.09265 -0.00001 0.00000 -0.00016 -0.00016 -3.09280 D2 0.00015 0.00000 0.00000 -0.00010 -0.00010 0.00004 D3 -0.00015 0.00000 0.00000 0.00006 0.00006 -0.00009 D4 3.09264 0.00000 0.00000 0.00011 0.00011 3.09275 D5 -0.19877 0.00001 0.00000 0.00018 0.00018 -0.19858 D6 2.98337 0.00000 0.00000 0.00001 0.00001 2.98338 D7 0.19854 0.00000 0.00000 -0.00003 -0.00003 0.19851 D8 -2.98336 0.00000 0.00000 0.00001 0.00001 -2.98335 D9 2.40005 0.00000 0.00000 -0.00005 -0.00005 2.39999 D10 0.31771 -0.00001 0.00000 -0.00020 -0.00020 0.31751 D11 -1.75472 0.00001 0.00000 0.00000 0.00000 -1.75472 D12 -0.31765 0.00001 0.00000 0.00016 0.00016 -0.31749 D13 -2.39998 0.00000 0.00000 -0.00001 -0.00001 -2.39999 D14 1.75489 -0.00001 0.00000 -0.00010 -0.00010 1.75479 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000192 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-2.916160D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3301 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3896 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0784 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0784 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3893 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.4279 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0934 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4279 -DE/DX = 0.0001 ! ! R9 R(3,9) 1.104 -DE/DX = 0.0 ! ! A1 A(2,1,4) 110.4597 -DE/DX = 0.0 ! ! A2 A(2,1,5) 132.5762 -DE/DX = 0.0 ! ! A3 A(4,1,5) 116.9106 -DE/DX = 0.0 ! ! A4 A(1,2,6) 132.5588 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.4709 -DE/DX = 0.0 ! ! A6 A(6,2,8) 116.9175 -DE/DX = 0.0 ! ! A7 A(4,3,7) 109.7732 -DE/DX = 0.0 ! ! A8 A(4,3,8) 107.4126 -DE/DX = 0.0 ! ! A9 A(4,3,9) 109.4575 -DE/DX = 0.0 ! ! A10 A(7,3,8) 109.7743 -DE/DX = 0.0 ! ! A11 A(7,3,9) 110.9065 -DE/DX = 0.0 ! ! A12 A(8,3,9) 109.4467 -DE/DX = 0.0 ! ! A13 A(1,4,3) 104.0574 -DE/DX = 0.0 ! ! A14 A(2,8,3) 104.0644 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -177.1955 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) 0.0084 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) -0.0088 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 177.1952 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -11.3885 -DE/DX = 0.0 ! ! D6 D(5,1,4,3) 170.9344 -DE/DX = 0.0 ! ! D7 D(1,2,8,3) 11.3756 -DE/DX = 0.0 ! ! D8 D(6,2,8,3) -170.9339 -DE/DX = 0.0 ! ! D9 D(7,3,4,1) 137.5125 -DE/DX = 0.0 ! ! D10 D(8,3,4,1) 18.2032 -DE/DX = 0.0 ! ! D11 D(9,3,4,1) -100.5379 -DE/DX = 0.0 ! ! D12 D(4,3,8,2) -18.1999 -DE/DX = 0.0 ! ! D13 D(7,3,8,2) -137.5086 -DE/DX = 0.0 ! ! D14 D(9,3,8,2) 100.548 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981279 -0.665315 0.031647 2 6 0 0.981545 0.664792 0.031541 3 6 0 -1.136880 0.000331 0.093882 4 8 0 -0.314230 -1.150791 -0.098319 5 1 0 1.774198 -1.395069 0.072125 6 1 0 1.774996 1.394016 0.072037 7 1 0 -1.949431 0.000612 -0.637733 8 8 0 -0.313424 1.150919 -0.098276 9 1 0 -1.534195 0.000567 1.123913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330107 0.000000 3 C 2.221161 2.221063 0.000000 4 O 1.389576 2.234332 1.427857 0.000000 5 H 1.078378 2.207481 3.228311 2.109563 0.000000 6 H 2.207365 1.078412 3.228290 3.296958 2.789085 7 H 3.079057 3.078909 1.093389 2.071371 4.039460 8 O 2.234243 1.389286 1.427886 2.301710 3.296856 9 H 2.822065 2.821953 1.104003 2.075522 3.741594 6 7 8 9 6 H 0.000000 7 H 4.039394 0.000000 8 O 2.109408 2.071410 0.000000 9 H 3.741509 1.809922 2.075413 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981278 0.665316 0.031647 2 6 0 -0.981546 -0.664791 0.031541 3 6 0 1.136880 -0.000333 0.093882 4 8 0 0.314232 1.150790 -0.098319 5 1 0 -1.774196 1.395072 0.072125 6 1 0 -1.774998 -1.394013 0.072037 7 1 0 1.949431 -0.000615 -0.637733 8 8 0 0.313422 -1.150920 -0.098276 9 1 0 1.534195 -0.000569 1.123913 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9521665 8.5613331 4.5434714 1|1| IMPERIAL COLLEGE-CHWS-149|FOpt|RB3LYP|6-31G(d)|C3H4O2|JS5515|08-F eb-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity gfprint integra l=grid=ultrafine pop=full||Title Card Required||0,1|C,0.981279,-0.6653 15,0.031647|C,0.981545,0.664792,0.031541|C,-1.13688,0.000331,0.093882| O,-0.31423,-1.150791,-0.098319|H,1.774198,-1.395069,0.072125|H,1.77499 6,1.394016,0.072037|H,-1.949431,0.000612,-0.637733|O,-0.313424,1.15091 9,-0.098276|H,-1.534195,0.000567,1.123913||Version=EM64W-G09RevD.01|St ate=1-A|HF=-267.1104791|RMSD=4.310e-009|RMSF=4.034e-005|Dipole=0.23425 82,0.0002317,0.1525544|Quadrupole=3.5470673,-2.2552664,-1.2918009,-0.0 019809,0.0742941,-0.0001442|PG=C01 [X(C3H4O2)]||@ FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW. Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 15:11:54 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\DIOXOLEJMOL.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.981279,-0.665315,0.031647 C,0,0.981545,0.664792,0.031541 C,0,-1.13688,0.000331,0.093882 O,0,-0.31423,-1.150791,-0.098319 H,0,1.774198,-1.395069,0.072125 H,0,1.774996,1.394016,0.072037 H,0,-1.949431,0.000612,-0.637733 O,0,-0.313424,1.150919,-0.098276 H,0,-1.534195,0.000567,1.123913 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3301 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3896 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0784 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0784 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4279 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0934 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4279 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.104 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 110.4597 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 132.5762 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 116.9106 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 132.5588 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 110.4709 calculate D2E/DX2 analytically ! ! A6 A(6,2,8) 116.9175 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 109.7732 calculate D2E/DX2 analytically ! ! A8 A(4,3,8) 107.4126 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 109.4575 calculate D2E/DX2 analytically ! ! A10 A(7,3,8) 109.7743 calculate D2E/DX2 analytically ! ! A11 A(7,3,9) 110.9065 calculate D2E/DX2 analytically ! ! A12 A(8,3,9) 109.4467 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 104.0574 calculate D2E/DX2 analytically ! ! A14 A(2,8,3) 104.0644 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -177.1955 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) 0.0084 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) -0.0088 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 177.1952 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -11.3885 calculate D2E/DX2 analytically ! ! D6 D(5,1,4,3) 170.9344 calculate D2E/DX2 analytically ! ! D7 D(1,2,8,3) 11.3756 calculate D2E/DX2 analytically ! ! D8 D(6,2,8,3) -170.9339 calculate D2E/DX2 analytically ! ! D9 D(7,3,4,1) 137.5125 calculate D2E/DX2 analytically ! ! D10 D(8,3,4,1) 18.2032 calculate D2E/DX2 analytically ! ! D11 D(9,3,4,1) -100.5379 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,2) -18.1999 calculate D2E/DX2 analytically ! ! D13 D(7,3,8,2) -137.5086 calculate D2E/DX2 analytically ! ! D14 D(9,3,8,2) 100.548 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981279 -0.665315 0.031647 2 6 0 0.981545 0.664792 0.031541 3 6 0 -1.136880 0.000331 0.093882 4 8 0 -0.314230 -1.150791 -0.098319 5 1 0 1.774198 -1.395069 0.072125 6 1 0 1.774996 1.394016 0.072037 7 1 0 -1.949431 0.000612 -0.637733 8 8 0 -0.313424 1.150919 -0.098276 9 1 0 -1.534195 0.000567 1.123913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330107 0.000000 3 C 2.221161 2.221063 0.000000 4 O 1.389576 2.234332 1.427857 0.000000 5 H 1.078378 2.207481 3.228311 2.109563 0.000000 6 H 2.207365 1.078412 3.228290 3.296958 2.789085 7 H 3.079057 3.078909 1.093389 2.071371 4.039460 8 O 2.234243 1.389286 1.427886 2.301710 3.296856 9 H 2.822065 2.821953 1.104003 2.075522 3.741594 6 7 8 9 6 H 0.000000 7 H 4.039394 0.000000 8 O 2.109408 2.071410 0.000000 9 H 3.741509 1.809922 2.075413 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981278 0.665316 0.031647 2 6 0 -0.981546 -0.664791 0.031541 3 6 0 1.136880 -0.000333 0.093882 4 8 0 0.314232 1.150790 -0.098319 5 1 0 -1.774196 1.395072 0.072125 6 1 0 -1.774998 -1.394013 0.072037 7 1 0 1.949431 -0.000615 -0.637733 8 8 0 0.313422 -1.150920 -0.098276 9 1 0 1.534195 -0.000569 1.123913 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9521665 8.5613331 4.5434714 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.854346645767 1.257265880634 0.059804063468 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 -1.854346645767 1.257265880634 0.059804063468 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 -1.854346645767 1.257265880634 0.059804063468 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.854346645767 1.257265880634 0.059804063468 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.854853159771 -1.256272076028 0.059603752498 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 -1.854853159771 -1.256272076028 0.059603752498 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 -1.854853159771 -1.256272076028 0.059603752498 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.854853159771 -1.256272076028 0.059603752498 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.148391844995 -0.000628886823 0.177411169348 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 2.148391844995 -0.000628886823 0.177411169348 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 2.148391844995 -0.000628886823 0.177411169348 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.148391844995 -0.000628886823 0.177411169348 0.8000000000D+00 0.1000000000D+01 Atom O4 Shell 13 S 6 bf 46 - 46 0.593811970982 2.174678817931 -0.185796083118 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 O4 Shell 14 SP 3 bf 47 - 50 0.593811970982 2.174678817931 -0.185796083118 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 O4 Shell 15 SP 1 bf 51 - 54 0.593811970982 2.174678817931 -0.185796083118 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 16 D 1 bf 55 - 60 0.593811970982 2.174678817931 -0.185796083118 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -3.352744290778 2.636303378241 0.136296397875 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -3.352744290778 2.636303378241 0.136296397875 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -3.354260358650 -2.634303430784 0.136130101975 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -3.354260358650 -2.634303430784 0.136130101975 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 3.683890703183 -0.001162249876 -1.205140815363 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 3.683890703183 -0.001162249876 -1.205140815363 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 23 S 6 bf 67 - 67 0.592282194856 -2.174922717057 -0.185714824895 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 24 SP 3 bf 68 - 71 0.592282194856 -2.174922717057 -0.185714824895 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 25 SP 1 bf 72 - 75 0.592282194856 -2.174922717057 -0.185714824895 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 26 D 1 bf 76 - 81 0.592282194856 -2.174922717057 -0.185714824895 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 2.899208382799 -0.001076011280 2.123887667731 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 2.899208382799 -0.001076011280 2.123887667731 0.1612777588D+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 177.6684204182 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\DIOXOLEJMOL.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) = -267.110479105 A.U. after 1 cycles NFock= 1 Conv=0.26D-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= 3.73D-13 1.13D-07. 1 vectors produced by pass 7 Test12= 4.05D-15 3.33D-09 XBig12= 3.31D-16 4.02D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 157 with 30 vectors. Isotropic polarizability for W= 0.000000 33.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17677 -19.17675 -10.29282 -10.23519 -10.23428 Alpha occ. eigenvalues -- -1.10936 -1.01366 -0.76949 -0.65006 -0.61314 Alpha occ. eigenvalues -- -0.53940 -0.50518 -0.45208 -0.44142 -0.38874 Alpha occ. eigenvalues -- -0.36716 -0.35244 -0.33768 -0.19595 Alpha virt. eigenvalues -- 0.03793 0.11565 0.11925 0.13056 0.14114 Alpha virt. eigenvalues -- 0.16653 0.16679 0.19479 0.32416 0.39149 Alpha virt. eigenvalues -- 0.48284 0.51816 0.53325 0.54519 0.58044 Alpha virt. eigenvalues -- 0.60430 0.62294 0.66867 0.72950 0.80968 Alpha virt. eigenvalues -- 0.82785 0.83253 0.86840 0.89892 0.96008 Alpha virt. eigenvalues -- 1.00702 1.03438 1.05746 1.05957 1.15367 Alpha virt. eigenvalues -- 1.21345 1.28703 1.39388 1.44122 1.45445 Alpha virt. eigenvalues -- 1.51822 1.57131 1.68531 1.71649 1.86110 Alpha virt. eigenvalues -- 1.91141 1.93710 1.97961 1.99327 2.06408 Alpha virt. eigenvalues -- 2.14239 2.18732 2.24281 2.26757 2.37802 Alpha virt. eigenvalues -- 2.42055 2.52258 2.55132 2.68959 2.71589 Alpha virt. eigenvalues -- 2.72858 2.86873 2.90452 3.10261 3.91137 Alpha virt. eigenvalues -- 4.02926 4.14596 4.29392 4.33728 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17677 -19.17675 -10.29282 -10.23519 -10.23428 1 1 C 1S -0.00001 0.00000 -0.00010 0.69261 0.71122 2 2S 0.00002 0.00028 -0.00034 0.03381 0.03541 3 2PX -0.00009 0.00035 0.00006 0.00077 0.00078 4 2PY 0.00003 0.00015 0.00015 0.00042 -0.00010 5 2PZ 0.00000 -0.00005 0.00000 -0.00003 -0.00006 6 3S 0.00055 -0.00203 0.00055 -0.00454 -0.01153 7 3PX 0.00093 -0.00139 0.00114 -0.00019 0.00014 8 3PY -0.00022 -0.00048 -0.00080 -0.00015 0.00280 9 3PZ -0.00005 0.00017 0.00001 -0.00005 0.00001 10 4XX -0.00006 0.00011 0.00018 -0.00644 -0.00626 11 4YY -0.00012 0.00007 -0.00001 -0.00651 -0.00636 12 4ZZ -0.00004 0.00001 -0.00012 -0.00687 -0.00689 13 4XY 0.00004 0.00010 -0.00002 0.00002 -0.00004 14 4XZ 0.00001 -0.00001 0.00001 -0.00005 -0.00006 15 4YZ 0.00000 -0.00002 -0.00001 0.00001 -0.00001 16 2 C 1S 0.00000 -0.00001 -0.00010 0.71089 -0.69295 17 2S 0.00028 0.00006 -0.00034 0.03472 -0.03452 18 2PX 0.00035 -0.00004 0.00006 0.00079 -0.00076 19 2PY -0.00015 -0.00005 -0.00015 -0.00042 -0.00011 20 2PZ -0.00005 0.00000 0.00000 -0.00003 0.00006 21 3S -0.00209 0.00028 0.00055 -0.00483 0.01140 22 3PX -0.00150 0.00074 0.00114 -0.00018 -0.00015 23 3PY 0.00045 0.00028 0.00080 0.00008 0.00280 24 3PZ 0.00017 -0.00003 0.00001 -0.00005 -0.00001 25 4XX 0.00012 -0.00004 0.00018 -0.00660 0.00609 26 4YY 0.00009 -0.00011 -0.00001 -0.00667 0.00619 27 4ZZ 0.00002 -0.00003 -0.00012 -0.00705 0.00671 28 4XY -0.00010 -0.00005 0.00002 -0.00002 -0.00004 29 4XZ -0.00001 0.00001 0.00001 -0.00005 0.00006 30 4YZ 0.00002 0.00001 0.00001 -0.00001 -0.00001 31 3 C 1S 0.00002 0.00002 0.99304 0.00001 0.00000 32 2S 0.00024 0.00027 0.04864 -0.00046 -0.00001 33 2PX -0.00018 -0.00020 -0.00103 -0.00016 0.00000 34 2PY -0.00031 0.00028 0.00000 0.00000 -0.00001 35 2PZ -0.00006 -0.00007 -0.00016 -0.00008 0.00000 36 3S -0.00185 -0.00211 -0.01356 0.00268 0.00004 37 3PX 0.00050 0.00057 0.00058 -0.00191 -0.00002 38 3PY 0.00090 -0.00079 0.00000 0.00000 -0.00029 39 3PZ 0.00023 0.00027 -0.00044 0.00030 0.00000 40 4XX 0.00011 0.00013 -0.00871 0.00026 0.00000 41 4YY 0.00025 0.00028 -0.00873 0.00005 0.00000 42 4ZZ 0.00003 0.00003 -0.00882 -0.00011 0.00000 43 4XY 0.00014 -0.00013 0.00000 0.00000 -0.00007 44 4XZ 0.00003 0.00003 0.00000 0.00008 0.00000 45 4YZ 0.00005 -0.00004 0.00000 0.00000 0.00003 46 4 O 1S -0.06442 0.99063 -0.00007 0.00004 -0.00005 47 2S -0.00159 0.02575 0.00000 0.00043 0.00011 48 2PX 0.00003 -0.00029 -0.00010 0.00003 0.00003 49 2PY 0.00008 -0.00089 -0.00001 -0.00007 0.00003 50 2PZ 0.00000 0.00017 -0.00001 0.00004 -0.00001 51 3S -0.00117 0.01285 0.00124 -0.00178 0.00046 52 3PX 0.00013 -0.00025 0.00058 0.00029 0.00074 53 3PY -0.00003 -0.00040 0.00046 0.00099 0.00020 54 3PZ -0.00007 0.00007 0.00001 -0.00034 -0.00006 55 4XX 0.00054 -0.00817 -0.00023 -0.00019 -0.00052 56 4YY 0.00050 -0.00821 -0.00054 0.00014 -0.00013 57 4ZZ 0.00057 -0.00810 0.00010 0.00040 0.00020 58 4XY -0.00001 0.00001 0.00024 -0.00011 -0.00028 59 4XZ -0.00002 -0.00001 -0.00002 0.00005 0.00009 60 4YZ 0.00000 0.00002 0.00011 0.00010 0.00004 61 5 H 1S 0.00009 0.00008 0.00008 -0.00043 -0.00032 62 2S 0.00028 -0.00009 0.00066 0.00113 0.00122 63 6 H 1S 0.00007 0.00010 0.00008 -0.00044 0.00031 64 2S -0.00013 0.00026 0.00066 0.00116 -0.00119 65 7 H 1S 0.00011 0.00013 -0.00019 -0.00001 0.00000 66 2S 0.00009 0.00010 0.00236 0.00035 0.00000 67 8 O 1S 0.99063 0.06444 -0.00007 0.00004 0.00005 68 2S 0.02574 0.00176 0.00000 0.00043 -0.00010 69 2PX -0.00029 -0.00001 -0.00010 0.00003 -0.00003 70 2PY 0.00089 0.00004 0.00001 0.00007 0.00003 71 2PZ 0.00017 0.00002 -0.00001 0.00004 0.00001 72 3S 0.01290 0.00050 0.00123 -0.00177 -0.00050 73 3PX -0.00026 0.00009 0.00058 0.00031 -0.00073 74 3PY 0.00039 0.00008 -0.00046 -0.00099 0.00018 75 3PZ 0.00008 -0.00006 0.00001 -0.00034 0.00005 76 4XX -0.00817 -0.00052 -0.00023 -0.00020 0.00051 77 4YY -0.00821 -0.00056 -0.00054 0.00014 0.00013 78 4ZZ -0.00811 -0.00048 0.00010 0.00041 -0.00019 79 4XY -0.00001 0.00001 -0.00024 0.00011 -0.00028 80 4XZ 0.00000 -0.00002 -0.00002 0.00006 -0.00009 81 4YZ -0.00002 0.00000 -0.00011 -0.00010 0.00004 82 9 H 1S 0.00009 0.00010 -0.00007 -0.00024 0.00000 83 2S -0.00001 -0.00001 0.00285 -0.00005 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -1.10936 -1.01366 -0.76949 -0.65006 -0.61314 1 1 C 1S -0.05887 -0.04450 -0.13165 -0.06790 0.09892 2 2S 0.10876 0.08523 0.26497 0.13732 -0.20534 3 2PX 0.07557 0.07493 -0.00343 -0.11509 0.00270 4 2PY -0.00975 0.04788 -0.08114 -0.16420 -0.14882 5 2PZ -0.00607 -0.00654 -0.00353 0.01957 0.00554 6 3S 0.03816 -0.01285 0.17511 0.10897 -0.17883 7 3PX -0.00532 -0.03689 -0.01208 -0.03222 0.02013 8 3PY 0.00228 0.02736 -0.00853 -0.02788 -0.03957 9 3PZ 0.00109 0.00275 0.00093 0.00668 -0.00048 10 4XX 0.01169 0.01444 -0.00542 -0.01369 -0.00551 11 4YY -0.00127 -0.00834 0.00771 0.00668 0.00350 12 4ZZ -0.00925 -0.00680 -0.01406 -0.00433 0.01075 13 4XY 0.00251 0.00745 -0.00279 -0.01214 0.00198 14 4XZ -0.00172 -0.00202 -0.00112 0.00267 0.00224 15 4YZ -0.00059 -0.00085 -0.00018 0.00064 0.00082 16 2 C 1S -0.05894 0.04448 -0.13166 -0.06776 -0.09898 17 2S 0.10889 -0.08518 0.26499 0.13704 0.20548 18 2PX 0.07569 -0.07489 -0.00341 -0.11508 -0.00295 19 2PY 0.00965 0.04796 0.08114 0.16447 -0.14868 20 2PZ -0.00607 0.00654 -0.00351 0.01960 -0.00551 21 3S 0.03814 0.01289 0.17513 0.10873 0.17893 22 3PX -0.00538 0.03691 -0.01209 -0.03220 -0.02021 23 3PY -0.00232 0.02734 0.00855 0.02794 -0.03954 24 3PZ 0.00109 -0.00275 0.00093 0.00668 0.00049 25 4XX 0.01171 -0.01443 -0.00542 -0.01369 0.00549 26 4YY -0.00128 0.00833 0.00771 0.00667 -0.00349 27 4ZZ -0.00927 0.00680 -0.01406 -0.00431 -0.01076 28 4XY -0.00253 0.00746 0.00279 0.01216 0.00199 29 4XZ -0.00172 0.00202 -0.00112 0.00267 -0.00224 30 4YZ 0.00059 -0.00085 0.00018 -0.00064 0.00082 31 3 C 1S -0.08253 -0.00006 0.11308 -0.12824 -0.00010 32 2S 0.15891 0.00013 -0.23775 0.26936 0.00022 33 2PX -0.08474 -0.00001 -0.01019 0.08639 0.00020 34 2PY -0.00002 0.12695 0.00005 -0.00021 0.21810 35 2PZ -0.01569 -0.00002 0.01365 0.02184 0.00001 36 3S 0.02884 0.00004 -0.16660 0.25460 0.00022 37 3PX 0.01161 0.00001 -0.01385 0.03059 0.00006 38 3PY 0.00000 0.00553 0.00001 -0.00006 0.05634 39 3PZ 0.00606 0.00000 -0.00129 0.01579 0.00001 40 4XX 0.00705 -0.00001 0.00798 -0.00235 -0.00001 41 4YY 0.00720 0.00002 -0.00380 -0.01342 0.00000 42 4ZZ -0.00951 -0.00001 0.00175 0.00543 0.00001 43 4XY 0.00001 -0.02447 -0.00001 0.00001 -0.01823 44 4XZ 0.00282 0.00000 0.00048 -0.00379 -0.00001 45 4YZ 0.00000 -0.00516 0.00000 0.00001 -0.00691 46 4 O 1S -0.13016 -0.15223 0.02054 0.07084 -0.02775 47 2S 0.28278 0.33492 -0.04951 -0.16685 0.06542 48 2PX -0.02426 -0.03382 -0.15629 0.11028 0.25314 49 2PY -0.08768 -0.06204 0.03186 -0.08971 -0.05726 50 2PZ 0.01464 0.01593 -0.00375 0.01786 0.00519 51 3S 0.28195 0.35698 -0.05026 -0.21276 0.08197 52 3PX -0.00836 -0.02416 -0.07407 0.04195 0.12092 53 3PY -0.05237 -0.03825 0.01265 -0.05058 -0.02375 54 3PZ 0.00753 0.00902 -0.00103 0.00866 0.00154 55 4XX 0.00331 0.00485 0.00585 -0.00031 -0.00922 56 4YY 0.00784 -0.00002 -0.00574 0.01011 0.00423 57 4ZZ -0.00902 -0.00860 -0.00150 -0.00075 0.00040 58 4XY -0.00045 0.00172 0.01557 -0.00322 -0.01033 59 4XZ -0.00036 -0.00079 -0.00264 0.00074 0.00301 60 4YZ -0.00308 -0.00234 0.00087 -0.00283 -0.00084 61 5 H 1S 0.01197 0.01359 0.07130 0.04549 -0.12897 62 2S -0.00527 -0.01473 0.01202 0.01173 -0.05315 63 6 H 1S 0.01198 -0.01358 0.07131 0.04536 0.12902 64 2S -0.00530 0.01472 0.01202 0.01169 0.05317 65 7 H 1S 0.02422 0.00002 -0.07769 0.11915 0.00012 66 2S 0.00245 0.00000 -0.01670 0.03986 0.00005 67 8 O 1S -0.13031 0.15210 0.02058 0.07078 0.02785 68 2S 0.28312 -0.33463 -0.04960 -0.16673 -0.06566 69 2PX -0.02428 0.03384 -0.15640 0.11072 -0.25308 70 2PY 0.08777 -0.06195 -0.03177 0.08973 -0.05703 71 2PZ 0.01465 -0.01591 -0.00376 0.01788 -0.00517 72 3S 0.28229 -0.35668 -0.05038 -0.21257 -0.08232 73 3PX -0.00836 0.02415 -0.07412 0.04214 -0.12090 74 3PY 0.05242 -0.03820 -0.01261 0.05060 -0.02364 75 3PZ 0.00754 -0.00900 -0.00104 0.00867 -0.00153 76 4XX 0.00331 -0.00484 0.00583 -0.00032 0.00922 77 4YY 0.00783 0.00003 -0.00573 0.01011 -0.00422 78 4ZZ -0.00903 0.00859 -0.00150 -0.00075 -0.00040 79 4XY 0.00045 0.00173 -0.01558 0.00324 -0.01033 80 4XZ -0.00036 0.00078 -0.00264 0.00075 -0.00300 81 4YZ 0.00308 -0.00234 -0.00086 0.00283 -0.00084 82 9 H 1S 0.02494 0.00002 -0.06696 0.11630 0.00010 83 2S -0.00168 0.00000 -0.01241 0.03107 0.00003 11 12 13 14 15 O O O O O Eigenvalues -- -0.53940 -0.50518 -0.45208 -0.44142 -0.38874 1 1 C 1S -0.01232 0.00417 0.04032 -0.00769 -0.01418 2 2S 0.02489 -0.00819 -0.08131 0.02120 0.03049 3 2PX -0.16320 0.04964 0.24079 0.21636 -0.00866 4 2PY 0.22260 0.05599 -0.07589 0.01834 -0.31487 5 2PZ 0.00262 0.09565 -0.02986 -0.06320 0.02059 6 3S 0.05688 -0.00462 -0.12750 0.02050 0.05039 7 3PX -0.04470 0.01749 0.06846 0.07661 -0.01209 8 3PY 0.06616 0.01499 -0.00350 0.00897 -0.07161 9 3PZ -0.00055 0.04521 -0.01248 -0.02786 0.01044 10 4XX -0.00071 0.00464 0.00665 0.00166 -0.02054 11 4YY 0.00331 -0.00115 -0.00509 -0.00221 0.00868 12 4ZZ -0.00007 -0.00140 0.00136 -0.00252 0.00128 13 4XY 0.00464 0.00248 0.02946 0.00821 0.01074 14 4XZ -0.00072 0.00902 -0.00320 -0.00414 0.00240 15 4YZ -0.00019 -0.00244 -0.00325 0.00036 -0.00127 16 2 C 1S -0.01228 0.00418 -0.04028 -0.00786 -0.01415 17 2S 0.02480 -0.00819 0.08119 0.02154 0.03040 18 2PX -0.16333 0.04964 -0.24178 0.21536 -0.00834 19 2PY -0.22250 -0.05602 -0.07547 -0.01875 0.31491 20 2PZ 0.00261 0.09571 0.03010 -0.06308 0.02062 21 3S 0.05679 -0.00465 0.12745 0.02103 0.05030 22 3PX -0.04472 0.01747 -0.06879 0.07629 -0.01197 23 3PY -0.06615 -0.01501 -0.00341 -0.00897 0.07163 24 3PZ -0.00055 0.04523 0.01259 -0.02780 0.01045 25 4XX -0.00071 0.00463 -0.00664 0.00162 -0.02055 26 4YY 0.00332 -0.00115 0.00508 -0.00218 0.00869 27 4ZZ -0.00007 -0.00140 -0.00134 -0.00253 0.00128 28 4XY -0.00464 -0.00249 0.02949 -0.00809 -0.01075 29 4XZ -0.00072 0.00903 0.00321 -0.00412 0.00240 30 4YZ 0.00019 0.00243 -0.00325 -0.00037 0.00128 31 3 C 1S -0.01371 -0.00993 0.00009 -0.02614 0.04127 32 2S 0.02986 0.01886 -0.00019 0.05360 -0.10341 33 2PX 0.21845 -0.02063 -0.00070 0.31807 0.16294 34 2PY -0.00009 0.00001 -0.21554 -0.00063 0.00004 35 2PZ 0.00328 0.37795 0.00005 -0.00292 0.05744 36 3S 0.04734 0.03469 -0.00022 0.06998 -0.11121 37 3PX 0.07518 -0.01867 -0.00028 0.12326 0.06817 38 3PY -0.00004 0.00001 -0.09764 -0.00027 0.00002 39 3PZ -0.00754 0.16044 0.00002 -0.00387 0.02494 40 4XX -0.01355 -0.00287 -0.00003 0.01455 -0.01271 41 4YY -0.00145 -0.00410 0.00007 -0.03467 0.01138 42 4ZZ 0.01122 0.00718 -0.00004 0.02049 0.00409 43 4XY 0.00000 0.00000 0.00968 0.00000 0.00000 44 4XZ -0.00621 0.00361 0.00002 -0.00759 -0.00346 45 4YZ 0.00000 -0.00001 0.00377 0.00001 0.00000 46 4 O 1S -0.03121 0.00690 -0.01724 0.02546 -0.04736 47 2S 0.07135 -0.01198 0.03822 -0.05644 0.09381 48 2PX 0.00974 -0.06520 -0.25724 -0.27567 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0.23697 -0.04710 69 2PX -0.18460 -0.22280 0.18389 0.18612 -0.02347 70 2PY 0.13543 -0.20201 0.07800 0.06435 -0.10906 71 2PZ 0.11029 -0.04106 -0.10201 0.09215 0.00970 72 3S -0.96994 0.10649 -0.76371 -0.63234 -0.36169 73 3PX 0.07288 0.30666 -0.23145 -0.29980 -0.19394 74 3PY -0.32594 0.16722 -0.28971 -0.26352 -0.09611 75 3PZ -0.27844 0.05988 0.31429 -0.29145 -0.11426 76 4XX -0.10381 0.10931 -0.08693 0.03193 0.01265 77 4YY 0.20239 0.00741 0.03610 0.08638 0.03394 78 4ZZ 0.13742 -0.16348 0.20661 -0.02542 0.02968 79 4XY -0.00506 0.30910 -0.20315 -0.08682 -0.06880 80 4XZ -0.07229 0.06205 0.06533 -0.12165 0.32116 81 4YZ -0.18016 0.08087 0.27549 -0.21978 0.02705 82 9 H 1S -0.56006 -0.00009 0.06991 -0.64572 0.01340 83 2S -0.30049 -0.00023 0.11488 -0.19512 -0.07185 66 67 68 69 70 V V V V V Eigenvalues -- 2.18732 2.24281 2.26757 2.37802 2.42055 1 1 C 1S 0.03420 -0.02783 -0.03121 0.00917 -0.01608 2 2S 0.50161 -0.26251 -0.20933 0.07093 -0.04559 3 2PX 0.22689 -0.08196 0.01878 0.01907 0.04075 4 2PY 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-0.00634 51 52 53 54 55 51 3S 0.73076 52 3PX 0.00000 0.14733 53 3PY 0.00000 0.00000 0.27078 54 3PZ 0.00000 0.00000 0.00000 0.42625 55 4XX 0.00145 0.00000 0.00000 0.00000 0.00097 56 4YY -0.01156 0.00000 0.00000 0.00000 -0.00013 57 4ZZ -0.00791 0.00000 0.00000 0.00000 0.00002 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00257 -0.00231 -0.00017 -0.00007 0.00011 62 2S -0.01412 -0.00925 -0.00052 -0.00033 0.00036 63 6 H 1S 0.00001 0.00003 0.00003 0.00000 0.00000 64 2S 0.00003 0.00093 0.00135 -0.00001 -0.00001 65 7 H 1S -0.00200 -0.00198 -0.00049 -0.00158 0.00009 66 2S -0.00491 -0.00509 -0.00319 -0.00750 0.00058 67 8 O 1S -0.00001 0.00000 0.00003 0.00000 0.00000 68 2S 0.00034 0.00000 -0.00064 0.00000 0.00000 69 2PX 0.00000 -0.00002 0.00000 0.00000 0.00000 70 2PY -0.00119 0.00000 -0.00631 0.00000 0.00000 71 2PZ 0.00000 0.00000 0.00000 0.00041 0.00000 72 3S 0.00594 0.00000 -0.00579 0.00000 -0.00001 73 3PX 0.00000 0.00016 0.00000 0.00000 0.00000 74 3PY -0.00579 0.00000 -0.02568 0.00000 -0.00014 75 3PZ 0.00000 0.00000 0.00000 0.00397 0.00000 76 4XX -0.00001 0.00000 -0.00014 0.00000 0.00000 77 4YY -0.00030 0.00000 0.00003 0.00000 0.00000 78 4ZZ 0.00002 0.00000 0.00004 0.00000 0.00000 79 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 82 9 H 1S -0.00156 -0.00137 -0.00061 -0.00519 0.00001 83 2S -0.00154 -0.00404 -0.00345 -0.02722 0.00008 56 57 58 59 60 56 4YY 0.00295 57 4ZZ -0.00010 0.00070 58 4XY 0.00000 0.00000 0.00164 59 4XZ 0.00000 0.00000 0.00000 0.00061 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00148 61 5 H 1S 0.00000 0.00000 0.00002 0.00000 0.00000 62 2S 0.00015 0.00012 0.00007 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00003 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00003 0.00003 0.00001 66 2S -0.00024 0.00003 -0.00002 0.00011 -0.00002 67 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S -0.00030 0.00002 0.00000 0.00000 0.00000 73 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 74 3PY 0.00003 0.00004 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 76 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 78 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00001 0.00001 0.00006 0.00001 83 2S -0.00024 0.00006 -0.00003 0.00018 -0.00013 61 62 63 64 65 61 5 H 1S 0.21353 62 2S 0.09843 0.11907 63 6 H 1S 0.00000 0.00002 0.21353 64 2S 0.00002 0.00089 0.09843 0.11909 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.22295 66 2S 0.00000 -0.00019 0.00000 -0.00019 0.11010 67 8 O 1S 0.00000 0.00000 0.00000 0.00017 0.00000 68 2S 0.00000 0.00003 -0.00005 -0.00253 -0.00005 69 2PX 0.00000 0.00011 -0.00014 -0.00349 -0.00011 70 2PY 0.00000 0.00015 -0.00001 -0.00018 -0.00004 71 2PZ 0.00000 0.00000 0.00000 -0.00007 -0.00006 72 3S 0.00001 0.00003 -0.00257 -0.01412 -0.00200 73 3PX 0.00003 0.00093 -0.00231 -0.00926 -0.00198 74 3PY 0.00003 0.00135 -0.00017 -0.00052 -0.00049 75 3PZ 0.00000 -0.00001 -0.00007 -0.00033 -0.00158 76 4XX 0.00000 -0.00001 0.00011 0.00036 0.00009 77 4YY 0.00000 0.00003 0.00000 0.00015 0.00000 78 4ZZ 0.00000 0.00000 0.00000 0.00012 0.00000 79 4XY 0.00000 0.00000 0.00002 0.00007 0.00003 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00069 83 2S 0.00000 -0.00005 0.00000 -0.00004 -0.01207 66 67 68 69 70 66 2S 0.15027 67 8 O 1S 0.00007 2.07553 68 2S -0.00106 -0.04170 0.50669 69 2PX -0.00200 0.00000 0.00000 0.53913 70 2PY -0.00111 0.00000 0.00000 0.00000 0.66479 71 2PZ -0.00176 0.00000 0.00000 0.00000 0.00000 72 3S -0.00490 -0.04052 0.44880 0.00000 0.00000 73 3PX -0.00509 0.00000 0.00000 0.13999 0.00000 74 3PY -0.00318 0.00000 0.00000 0.00000 0.21211 75 3PZ -0.00750 0.00000 0.00000 0.00000 0.00000 76 4XX 0.00058 -0.00060 0.00164 0.00000 0.00000 77 4YY -0.00024 -0.00043 -0.00421 0.00000 0.00000 78 4ZZ 0.00003 -0.00038 -0.00580 0.00000 0.00000 79 4XY -0.00002 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00011 0.00000 0.00000 0.00000 0.00000 81 4YZ -0.00002 0.00000 0.00000 0.00000 0.00000 82 9 H 1S -0.01114 0.00000 -0.00004 -0.00006 -0.00003 83 2S -0.04314 0.00001 -0.00033 -0.00116 -0.00103 71 72 73 74 75 71 2PZ 0.82409 72 3S 0.00000 0.73070 73 3PX 0.00000 0.00000 0.14723 74 3PY 0.00000 0.00000 0.00000 0.27086 75 3PZ 0.29536 0.00000 0.00000 0.00000 0.42624 76 4XX 0.00000 0.00145 0.00000 0.00000 0.00000 77 4YY 0.00000 -0.01156 0.00000 0.00000 0.00000 78 4ZZ 0.00000 -0.00790 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S -0.00020 -0.00156 -0.00137 -0.00061 -0.00519 83 2S -0.00634 -0.00155 -0.00404 -0.00345 -0.02721 76 77 78 79 80 76 4XX 0.00097 77 4YY -0.00013 0.00295 78 4ZZ 0.00003 -0.00010 0.00070 79 4XY 0.00000 0.00000 0.00000 0.00164 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00061 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00001 0.00000 0.00001 0.00001 0.00006 83 2S 0.00008 -0.00024 0.00007 -0.00003 0.00018 81 82 83 81 4YZ 0.00148 82 9 H 1S 0.00001 0.22357 83 2S -0.00013 0.12289 0.20445 Gross orbital populations: 1 1 1 C 1S 1.99165 2 2S 0.70770 3 2PX 0.62540 4 2PY 0.77083 5 2PZ 0.64304 6 3S 0.44920 7 3PX 0.11665 8 3PY 0.16230 9 3PZ 0.43848 10 4XX 0.01375 11 4YY 0.00875 12 4ZZ -0.02627 13 4XY 0.02044 14 4XZ 0.00897 15 4YZ 0.00898 16 2 C 1S 1.99165 17 2S 0.70770 18 2PX 0.62562 19 2PY 0.77079 20 2PZ 0.64296 21 3S 0.44908 22 3PX 0.11666 23 3PY 0.16227 24 3PZ 0.43837 25 4XX 0.01377 26 4YY 0.00873 27 4ZZ -0.02627 28 4XY 0.02046 29 4XZ 0.00897 30 4YZ 0.00899 31 3 C 1S 1.99194 32 2S 0.71048 33 2PX 0.67261 34 2PY 0.53058 35 2PZ 0.77997 36 3S 0.45820 37 3PX 0.18290 38 3PY 0.09872 39 3PZ 0.29802 40 4XX 0.00609 41 4YY 0.00370 42 4ZZ 0.00870 43 4XY 0.02469 44 4XZ 0.02008 45 4YZ 0.01139 46 4 O 1S 1.99238 47 2S 0.90236 48 2PX 0.81763 49 2PY 0.96236 50 2PZ 1.13056 51 3S 1.00046 52 3PX 0.40396 53 3PY 0.55998 54 3PZ 0.68730 55 4XX 0.01030 56 4YY -0.00008 57 4ZZ -0.01417 58 4XY 0.01075 59 4XZ 0.00485 60 4YZ 0.00407 61 5 H 1S 0.52714 62 2S 0.30799 63 6 H 1S 0.52714 64 2S 0.30800 65 7 H 1S 0.53976 66 2S 0.30151 67 8 O 1S 1.99238 68 2S 0.90234 69 2PX 0.81764 70 2PY 0.96249 71 2PZ 1.13053 72 3S 1.00038 73 3PX 0.40381 74 3PY 0.56007 75 3PZ 0.68725 76 4XX 0.01030 77 4YY -0.00009 78 4ZZ -0.01417 79 4XY 0.01076 80 4XZ 0.00485 81 4YZ 0.00407 82 9 H 1S 0.53980 83 2S 0.32565 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824740 0.629343 -0.060689 0.249786 0.372557 -0.041801 2 C 0.629343 4.824499 -0.060709 -0.046095 -0.041790 0.372555 3 C -0.060689 -0.060709 4.655040 0.264467 0.006377 0.006380 4 O 0.249786 -0.046095 0.264467 8.165800 -0.034813 0.002674 5 H 0.372557 -0.041790 0.006377 -0.034813 0.529451 0.000924 6 H -0.041801 0.372555 0.006380 0.002674 0.000924 0.529477 7 H 0.004581 0.004575 0.370662 -0.032271 -0.000197 -0.000198 8 O -0.046127 0.249882 0.264430 -0.042710 0.002674 -0.034826 9 H 0.007486 0.007497 0.352110 -0.054137 -0.000051 -0.000051 7 8 9 1 C 0.004581 -0.046127 0.007486 2 C 0.004575 0.249882 0.007497 3 C 0.370662 0.264430 0.352110 4 O -0.032271 -0.042710 -0.054137 5 H -0.000197 0.002674 -0.000051 6 H -0.000198 -0.034826 -0.000051 7 H 0.593410 -0.032258 -0.067041 8 O -0.032258 8.165702 -0.054154 9 H -0.067041 -0.054154 0.673798 Mulliken charges: 1 1 C 0.060124 2 C 0.060243 3 C 0.201932 4 O -0.472699 5 H 0.164868 6 H 0.164866 7 H 0.158737 8 O -0.472614 9 H 0.134543 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.224992 2 C 0.225108 3 C 0.495212 4 O -0.472699 8 O -0.472614 APT charges: 1 1 C 0.237364 2 C 0.237761 3 C 0.770173 4 O -0.633379 5 H 0.082499 6 H 0.082458 7 H -0.046144 8 O -0.633488 9 H -0.097245 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.319863 2 C 0.320220 3 C 0.626784 4 O -0.633379 8 O -0.633488 Electronic spatial extent (au): = 296.4180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5954 Y= -0.0006 Z= 0.3878 Tot= 0.7106 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0492 YY= -30.8536 ZZ= -29.5577 XY= -0.0027 XZ= -0.0999 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7709 YY= -3.0334 ZZ= -1.7375 XY= -0.0027 XZ= -0.0999 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1003 YYY= 0.0045 ZZZ= -0.8367 XYY= -6.3077 XXY= -0.0045 XXZ= -0.3980 XZZ= 3.2704 YZZ= -0.0018 YYZ= 0.3638 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6549 YYYY= -155.0206 ZZZZ= -35.1794 XXXY= 0.0048 XXXZ= -3.0417 YYYX= -0.0076 YYYZ= 0.0002 ZZZX= 0.1105 ZZZY= -0.0003 XXYY= -46.7578 XXZZ= -36.6573 YYZZ= -32.2941 XXYZ= 0.0010 YYXZ= -0.0869 ZZXY= 0.0008 N-N= 1.776684204182D+02 E-N=-9.803425044612D+02 KE= 2.647886206478D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176773 29.026992 2 O -19.176745 29.027035 3 O -10.292818 15.888544 4 O -10.235186 15.873856 5 O -10.234285 15.887494 6 O -1.109362 2.289664 7 O -1.013663 2.786260 8 O -0.769495 1.767420 9 O -0.650057 1.926364 10 O -0.613140 1.765189 11 O -0.539396 1.341796 12 O -0.505181 1.277597 13 O -0.452081 1.631114 14 O -0.441420 1.749567 15 O -0.388737 2.034780 16 O -0.367157 2.411912 17 O -0.352445 1.370505 18 O -0.337681 2.362443 19 O -0.195947 1.975778 20 V 0.037931 1.654284 21 V 0.115655 1.810616 22 V 0.119250 1.063514 23 V 0.130559 1.304191 24 V 0.141140 1.849575 25 V 0.166532 1.457797 26 V 0.166786 1.208899 27 V 0.194787 2.514463 28 V 0.324162 1.770088 29 V 0.391489 2.410337 30 V 0.482836 1.804291 31 V 0.518164 2.098934 32 V 0.533246 2.401740 33 V 0.545195 2.660811 34 V 0.580442 1.855891 35 V 0.604297 2.567866 36 V 0.622936 2.168017 37 V 0.668666 2.012101 38 V 0.729500 2.130219 39 V 0.809678 2.682995 40 V 0.827850 2.796678 41 V 0.832530 2.634071 42 V 0.868399 2.432594 43 V 0.898916 2.692019 44 V 0.960079 3.301724 45 V 1.007020 2.497360 46 V 1.034383 2.498595 47 V 1.057461 3.079314 48 V 1.059574 2.787826 49 V 1.153674 2.737998 50 V 1.213449 2.662430 51 V 1.287031 3.091185 52 V 1.393882 2.491817 53 V 1.441220 2.704963 54 V 1.454451 2.736917 55 V 1.518218 2.852339 56 V 1.571309 2.712135 57 V 1.685313 2.815609 58 V 1.716489 2.747313 59 V 1.861098 3.318683 60 V 1.911405 3.617970 61 V 1.937097 3.621230 62 V 1.979605 3.841432 63 V 1.993270 3.554272 64 V 2.064079 3.605093 65 V 2.142389 3.557212 66 V 2.187324 3.889685 67 V 2.242808 3.531687 68 V 2.267568 3.591431 69 V 2.378020 3.637163 70 V 2.420551 3.728486 71 V 2.522581 3.775850 72 V 2.551319 4.350462 73 V 2.689592 4.423645 74 V 2.715888 4.284031 75 V 2.728578 4.876817 76 V 2.868727 4.609157 77 V 2.904522 4.699925 78 V 3.102609 4.777119 79 V 3.911369 10.626735 80 V 4.029258 11.035330 81 V 4.145961 10.298765 82 V 4.293924 10.139467 83 V 4.337283 10.004409 Total kinetic energy from orbitals= 2.647886206478D+02 Exact polarizability: 40.131 -0.002 37.494 0.078 0.000 22.092 Approx polarizability: 51.837 0.001 68.272 -0.488 0.002 30.558 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 --- -4.6428 -0.0011 -0.0007 0.0006 3.3809 6.4124 Low frequencies --- 152.7164 509.6640 715.5426 Diagonal vibrational polarizability: 4.9481100 3.8894768 16.5642398 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 -- 152.7163 509.6640 715.5426 Red. masses -- 2.6202 4.5514 1.4415 Frc consts -- 0.0360 0.6966 0.4349 IR Inten -- 11.3042 0.1358 44.3038 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.10 0.01 0.00 0.34 -0.02 0.00 0.09 2 6 0.02 0.00 0.10 -0.01 0.00 -0.34 -0.02 0.00 0.09 3 6 -0.06 0.00 0.18 0.00 0.07 0.00 0.04 0.00 -0.01 4 8 0.01 -0.02 -0.18 0.01 -0.03 -0.18 0.00 -0.09 -0.02 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 1 -0.55 0.00 0.37 0.00 0.13 0.00 0.06 0.00 -0.01 4 5 6 A A A Frequencies -- 724.8176 780.2781 885.4871 Red. masses -- 3.6587 1.2719 8.1753 Frc consts -- 1.1325 0.4563 3.7767 IR Inten -- 12.9514 0.2033 16.0424 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 0.07 0.00 -0.01 -0.11 -0.19 0.33 0.00 2 6 0.11 -0.01 0.07 0.00 -0.01 0.11 0.19 0.33 0.00 3 6 -0.14 0.00 -0.05 0.00 0.01 0.00 0.00 -0.26 0.00 4 8 -0.01 0.26 0.00 0.01 0.00 -0.01 -0.28 -0.18 0.00 5 1 -0.13 -0.22 -0.53 0.06 0.01 0.69 -0.20 0.34 0.16 6 1 -0.13 0.22 -0.52 -0.06 0.01 -0.70 0.20 0.34 -0.16 7 1 -0.08 0.00 0.04 0.00 -0.01 0.00 0.00 0.25 0.00 8 8 -0.01 -0.26 0.00 -0.01 0.00 0.01 0.28 -0.18 0.00 9 1 -0.34 0.00 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 7 8 9 A A A Frequencies -- 944.2288 1008.9399 1024.0027 Red. masses -- 3.4609 4.6470 5.4001 Frc consts -- 1.8180 2.7871 3.3362 IR Inten -- 90.8592 15.6539 15.8199 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.02 0.32 -0.03 0.01 -0.21 0.00 0.02 2 6 -0.05 0.03 0.02 -0.32 -0.03 -0.01 -0.22 0.00 0.02 3 6 0.00 0.34 0.00 0.00 -0.14 0.00 0.45 0.00 0.12 4 8 0.02 -0.19 0.04 -0.19 0.05 0.00 -0.01 0.17 -0.07 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 0.09 -0.01 7 1 0.00 0.58 0.00 0.00 0.11 0.00 0.39 0.00 0.05 8 8 -0.02 -0.19 -0.04 0.19 0.05 0.00 -0.01 -0.17 -0.07 9 1 0.00 0.18 0.00 0.00 0.38 0.00 0.49 0.01 0.08 10 11 12 A A A Frequencies -- 1121.0481 1167.3153 1205.5638 Red. masses -- 1.7687 1.5613 2.3245 Frc consts -- 1.3097 1.2534 1.9905 IR Inten -- 34.2029 14.4217 171.2959 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.06 0.01 -0.02 0.03 0.01 0.11 0.02 -0.01 2 6 -0.11 -0.06 0.01 -0.02 -0.03 0.01 0.11 -0.02 -0.01 3 6 -0.04 0.00 -0.09 -0.09 0.00 0.16 0.12 0.00 0.03 4 8 0.08 0.04 0.02 0.04 0.03 -0.05 -0.17 0.02 0.00 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 1 -0.32 0.00 0.01 0.58 0.00 -0.09 0.05 0.00 0.05 13 14 15 A A A Frequencies -- 1220.7330 1315.5707 1466.8126 Red. masses -- 1.0788 1.2806 1.3626 Frc consts -- 0.9472 1.3058 1.7274 IR Inten -- 0.7427 2.4759 8.3110 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.08 0.06 -0.01 0.06 0.04 -0.01 2 6 0.03 0.00 -0.01 -0.08 0.06 0.01 -0.06 0.04 0.01 3 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.12 0.00 4 8 -0.01 -0.01 0.03 0.02 -0.04 0.01 -0.05 -0.02 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 1 0.00 0.63 0.00 0.00 0.45 0.00 0.00 -0.71 0.00 16 17 18 A A A Frequencies -- 1567.5135 1702.6444 2973.2641 Red. masses -- 1.1056 5.8144 1.0725 Frc consts -- 1.6005 9.9312 5.5862 IR Inten -- 7.2795 29.6079 125.9914 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.07 0.46 -0.01 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.07 -0.46 -0.01 0.00 0.00 0.00 3 6 -0.09 0.00 -0.02 0.03 0.00 -0.01 0.04 0.00 0.07 4 8 -0.01 0.01 0.00 -0.03 -0.04 0.01 0.00 0.00 0.00 5 1 0.01 0.00 0.00 -0.52 -0.04 0.05 0.00 0.00 0.00 6 1 0.01 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 1 0.65 0.00 -0.27 0.04 0.00 0.00 -0.33 0.00 -0.92 19 20 21 A A A Frequencies -- 3115.1829 3300.8696 3326.2410 Red. masses -- 1.0976 1.0885 1.1130 Frc consts -- 6.2756 6.9879 7.2553 IR Inten -- 50.3250 1.4546 1.6035 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.04 0.00 0.05 -0.05 0.00 2 6 0.00 0.00 0.00 0.04 0.04 0.00 0.04 0.05 0.00 3 6 -0.06 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.00 0.00 0.51 -0.47 -0.03 -0.52 0.49 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 1 -0.06 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 201.59826 210.80142 397.21637 X 0.00109 0.99999 0.00427 Y 1.00000 -0.00109 0.00000 Z 0.00000 -0.00427 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42964 0.41088 0.21805 Rotational constants (GHZ): 8.95217 8.56133 4.54347 Zero-point vibrational energy 180806.2 (Joules/Mol) 43.21372 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 219.72 733.29 1029.50 1042.85 1122.64 (Kelvin) 1274.02 1358.53 1451.64 1473.31 1612.94 1679.50 1734.54 1756.36 1892.81 2110.41 2255.30 2449.72 4277.86 4482.05 4749.21 4785.71 Zero-point correction= 0.068865 (Hartree/Particle) Thermal correction to Energy= 0.073115 Thermal correction to Enthalpy= 0.074059 Thermal correction to Gibbs Free Energy= 0.041838 Sum of electronic and zero-point Energies= -267.041614 Sum of electronic and thermal Energies= -267.037364 Sum of electronic and thermal Enthalpies= -267.036420 Sum of electronic and thermal Free Energies= -267.068641 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.881 14.241 67.816 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.338 Vibrational 44.103 8.279 4.739 Vibration 1 0.619 1.900 2.638 Vibration 2 0.865 1.229 0.634 Q Log10(Q) Ln(Q) Total Bot 0.570242D-19 -19.243941 -44.310812 Total V=0 0.270332D+13 12.431897 28.625500 Vib (Bot) 0.510356D-31 -31.292126 -72.052784 Vib (Bot) 1 0.132670D+01 0.122773 0.282694 Vib (Bot) 2 0.319697D+00 -0.495261 -1.140381 Vib (V=0) 0.241942D+01 0.383712 0.883528 Vib (V=0) 1 0.191779D+01 0.282801 0.651174 Vib (V=0) 2 0.109347D+01 0.038807 0.089356 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465093D+05 4.667540 10.747408 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095084 -0.000046130 -0.000021491 2 6 0.000068881 -0.000009147 0.000008377 3 6 -0.000085471 -0.000010368 0.000004249 4 8 0.000100040 -0.000010672 0.000025415 5 1 0.000017401 0.000006896 0.000004555 6 1 -0.000002717 -0.000009901 0.000001975 7 1 -0.000001137 0.000003085 -0.000001260 8 8 -0.000027022 0.000083732 -0.000006528 9 1 0.000025111 -0.000007495 -0.000015292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100040 RMS 0.000040334 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000069078 RMS 0.000022375 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 --- 0.00282 0.01130 0.02190 0.03492 0.08373 Eigenvalues --- 0.09256 0.10351 0.10681 0.11509 0.12084 Eigenvalues --- 0.20765 0.26515 0.26683 0.29229 0.32170 Eigenvalues --- 0.34981 0.37905 0.38483 0.38967 0.42464 Eigenvalues --- 0.58842 Angle between quadratic step and forces= 58.28 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015807 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51354 0.00001 0.00000 0.00001 0.00001 2.51355 R2 2.62592 -0.00007 0.00000 -0.00032 -0.00032 2.62560 R3 2.03784 0.00001 0.00000 0.00003 0.00003 2.03787 R4 2.03790 -0.00001 0.00000 -0.00003 -0.00003 2.03787 R5 2.62537 0.00006 0.00000 0.00023 0.00023 2.62560 R6 2.69826 0.00005 0.00000 0.00024 0.00024 2.69849 R7 2.06621 0.00000 0.00000 -0.00001 -0.00001 2.06620 R8 2.69831 0.00005 0.00000 0.00018 0.00018 2.69849 R9 2.08626 -0.00002 0.00000 -0.00011 -0.00011 2.08616 A1 1.92789 0.00002 0.00000 0.00018 0.00018 1.92806 A2 2.31389 -0.00003 0.00000 -0.00031 -0.00031 2.31358 A3 2.04048 0.00001 0.00000 0.00015 0.00015 2.04062 A4 2.31359 -0.00001 0.00000 -0.00001 -0.00001 2.31358 A5 1.92808 0.00000 0.00000 -0.00002 -0.00002 1.92806 A6 2.04060 0.00000 0.00000 0.00003 0.00003 2.04062 A7 1.91590 0.00001 0.00000 0.00004 0.00004 1.91594 A8 1.87470 0.00000 0.00000 0.00001 0.00001 1.87472 A9 1.91039 -0.00002 0.00000 -0.00021 -0.00021 1.91019 A10 1.91592 0.00000 0.00000 0.00002 0.00002 1.91594 A11 1.93568 0.00001 0.00000 0.00015 0.00015 1.93583 A12 1.91021 0.00000 0.00000 -0.00002 -0.00002 1.91019 A13 1.81614 0.00001 0.00000 0.00006 0.00006 1.81621 A14 1.81627 -0.00003 0.00000 -0.00006 -0.00006 1.81621 D1 -3.09265 -0.00001 0.00000 -0.00016 -0.00016 -3.09281 D2 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D3 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D4 3.09264 0.00000 0.00000 0.00017 0.00017 3.09281 D5 -0.19877 0.00001 0.00000 0.00038 0.00038 -0.19838 D6 2.98337 0.00000 0.00000 0.00014 0.00014 2.98351 D7 0.19854 0.00000 0.00000 -0.00016 -0.00016 0.19838 D8 -2.98336 0.00000 0.00000 -0.00015 -0.00015 -2.98351 D9 2.40005 0.00000 0.00000 -0.00043 -0.00043 2.39962 D10 0.31771 -0.00001 0.00000 -0.00048 -0.00048 0.31723 D11 -1.75472 0.00001 0.00000 -0.00035 -0.00035 -1.75507 D12 -0.31765 0.00001 0.00000 0.00042 0.00042 -0.31723 D13 -2.39998 0.00000 0.00000 0.00036 0.00036 -2.39962 D14 1.75489 -0.00001 0.00000 0.00017 0.00017 1.75507 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000506 0.001800 YES RMS Displacement 0.000158 0.001200 YES Predicted change in Energy=-4.612490D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3301 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3896 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0784 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0784 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3893 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.4279 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0934 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4279 -DE/DX = 0.0001 ! ! R9 R(3,9) 1.104 -DE/DX = 0.0 ! ! A1 A(2,1,4) 110.4597 -DE/DX = 0.0 ! ! A2 A(2,1,5) 132.5762 -DE/DX = 0.0 ! ! A3 A(4,1,5) 116.9106 -DE/DX = 0.0 ! ! A4 A(1,2,6) 132.5588 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.4709 -DE/DX = 0.0 ! ! A6 A(6,2,8) 116.9175 -DE/DX = 0.0 ! ! A7 A(4,3,7) 109.7732 -DE/DX = 0.0 ! ! A8 A(4,3,8) 107.4126 -DE/DX = 0.0 ! ! A9 A(4,3,9) 109.4575 -DE/DX = 0.0 ! ! A10 A(7,3,8) 109.7743 -DE/DX = 0.0 ! ! A11 A(7,3,9) 110.9065 -DE/DX = 0.0 ! ! A12 A(8,3,9) 109.4467 -DE/DX = 0.0 ! ! A13 A(1,4,3) 104.0574 -DE/DX = 0.0 ! ! A14 A(2,8,3) 104.0644 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -177.1955 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) 0.0084 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) -0.0088 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 177.1952 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -11.3885 -DE/DX = 0.0 ! ! D6 D(5,1,4,3) 170.9344 -DE/DX = 0.0 ! ! D7 D(1,2,8,3) 11.3756 -DE/DX = 0.0 ! ! D8 D(6,2,8,3) -170.9339 -DE/DX = 0.0 ! ! D9 D(7,3,4,1) 137.5125 -DE/DX = 0.0 ! ! D10 D(8,3,4,1) 18.2032 -DE/DX = 0.0 ! ! D11 D(9,3,4,1) -100.5379 -DE/DX = 0.0 ! ! D12 D(4,3,8,2) -18.1999 -DE/DX = 0.0 ! ! D13 D(7,3,8,2) -137.5086 -DE/DX = 0.0 ! ! D14 D(9,3,8,2) 100.548 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-149|Freq|RB3LYP|6-31G(d)|C3H4O2|JS5515|08-F eb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,0.981279,-0.665315,0.031647|C,0. 981545,0.664792,0.031541|C,-1.13688,0.000331,0.093882|O,-0.31423,-1.15 0791,-0.098319|H,1.774198,-1.395069,0.072125|H,1.774996,1.394016,0.072 037|H,-1.949431,0.000612,-0.637733|O,-0.313424,1.150919,-0.098276|H,-1 .534195,0.000567,1.123913||Version=EM64W-G09RevD.01|State=1-A|HF=-267. 1104791|RMSD=2.624e-009|RMSF=4.033e-005|ZeroPoint=0.0688654|Thermal=0. 0731153|Dipole=0.2342587,0.000232,0.1525547|DipoleDeriv=0.5633568,0.34 7709,0.0600211,0.312999,0.2649638,0.0288806,0.0543987,0.0927951,-0.116 228,0.5632599,-0.3481488,0.0600278,-0.313175,0.2659834,-0.0289471,0.05 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 15:13:05 2018.