Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12080. 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 15-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise2\dioxole_B3.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 -0.5178 -0.24272 0. H -1.25203 -1.01882 -0.00068 C -0.51685 1.10288 -0.00043 H -1.24891 1.88091 0. O 0.79475 -0.73767 0.00006 O 0.79694 1.59567 0.00011 C 1.67156 0.4284 -0.0004 H 2.24861 0.42761 -0.93392 H 2.24952 0.42791 0.93267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0684 estimate D2E/DX2 ! ! R2 R(1,3) 1.3456 estimate D2E/DX2 ! ! R3 R(1,5) 1.4028 estimate D2E/DX2 ! ! R4 R(3,4) 1.0683 estimate D2E/DX2 ! ! R5 R(3,6) 1.4032 estimate D2E/DX2 ! ! R6 R(5,7) 1.4589 estimate D2E/DX2 ! ! R7 R(6,7) 1.4586 estimate D2E/DX2 ! ! R8 R(7,8) 1.0975 estimate D2E/DX2 ! ! R9 R(7,9) 1.0976 estimate D2E/DX2 ! ! A1 A(2,1,3) 136.6286 estimate D2E/DX2 ! ! A2 A(2,1,5) 112.7509 estimate D2E/DX2 ! ! A3 A(3,1,5) 110.6205 estimate D2E/DX2 ! ! A4 A(1,3,4) 136.7034 estimate D2E/DX2 ! ! A5 A(1,3,6) 110.6007 estimate D2E/DX2 ! ! A6 A(4,3,6) 112.6959 estimate D2E/DX2 ! ! A7 A(1,5,7) 106.2801 estimate D2E/DX2 ! ! A8 A(3,6,7) 106.2836 estimate D2E/DX2 ! ! A9 A(5,7,6) 106.215 estimate D2E/DX2 ! ! A10 A(5,7,8) 108.4025 estimate D2E/DX2 ! ! A11 A(5,7,9) 108.4117 estimate D2E/DX2 ! ! A12 A(6,7,8) 108.4309 estimate D2E/DX2 ! ! A13 A(6,7,9) 108.4104 estimate D2E/DX2 ! ! A14 A(8,7,9) 116.5036 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.1252 estimate D2E/DX2 ! ! D2 D(2,1,3,6) -179.9583 estimate D2E/DX2 ! ! D3 D(5,1,3,4) -179.9515 estimate D2E/DX2 ! ! D4 D(5,1,3,6) -0.035 estimate D2E/DX2 ! ! D5 D(2,1,5,7) 179.9424 estimate D2E/DX2 ! ! D6 D(3,1,5,7) -0.0005 estimate D2E/DX2 ! ! D7 D(1,3,6,7) 0.0552 estimate D2E/DX2 ! ! D8 D(4,3,6,7) 179.9931 estimate D2E/DX2 ! ! D9 D(1,5,7,6) 0.0335 estimate D2E/DX2 ! ! D10 D(1,5,7,8) -116.3103 estimate D2E/DX2 ! ! D11 D(1,5,7,9) 116.358 estimate D2E/DX2 ! ! D12 D(3,6,7,5) -0.0532 estimate D2E/DX2 ! ! D13 D(3,6,7,8) 116.2715 estimate D2E/DX2 ! ! D14 D(3,6,7,9) -116.3786 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 -0.517799 -0.242718 0.000000 2 1 0 -1.252027 -1.018823 -0.000675 3 6 0 -0.516851 1.102883 -0.000432 4 1 0 -1.248906 1.880910 -0.000004 5 8 0 0.794748 -0.737665 0.000055 6 8 0 0.796937 1.595666 0.000108 7 6 0 1.671561 0.428402 -0.000400 8 1 0 2.248610 0.427612 -0.933922 9 1 0 2.249516 0.427907 0.932674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068377 0.000000 3 C 1.345601 2.245467 0.000000 4 H 2.245955 2.899735 1.068284 0.000000 5 O 1.402766 2.065996 2.260068 3.321665 0.000000 6 O 2.260130 3.321717 1.403166 2.065633 2.333332 7 C 2.289913 3.262181 2.289994 3.261734 1.458943 8 H 2.995759 3.900972 2.995859 3.900884 2.084202 9 H 2.996273 3.901919 2.996509 3.901290 2.084391 6 7 8 9 6 O 0.000000 7 C 1.458586 0.000000 8 H 2.084254 1.097474 0.000000 9 H 2.084065 1.097570 1.866596 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 1.006014 -0.672007 -0.000148 2 1 0 1.740243 -1.448111 0.000527 3 6 0 1.005065 0.673594 0.000284 4 1 0 1.737119 1.451622 -0.000144 5 8 0 -0.306533 -1.166955 -0.000203 6 8 0 -0.308724 1.166376 -0.000256 7 6 0 -1.183347 -0.000889 0.000252 8 1 0 -1.760396 -0.001680 0.933774 9 1 0 -1.761302 -0.001385 -0.932822 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6840173 8.3674254 4.3914158 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.901090596869 -1.269909094777 -0.000279231901 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 1.901090596869 -1.269909094777 -0.000279231901 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 1.901090596869 -1.269909094777 -0.000279231901 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.901090596869 -1.269909094777 -0.000279231901 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 3.288581813350 -2.736533692075 0.000996333239 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 3.288581813350 -2.736533692075 0.000996333239 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 1.899296748402 1.272908277677 0.000537129788 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 8 SP 3 bf 19 - 22 1.899296748402 1.272908277677 0.000537129788 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 9 SP 1 bf 23 - 26 1.899296748402 1.272908277677 0.000537129788 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 1.899296748402 1.272908277677 0.000537129788 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 3.282678831815 2.743167530874 -0.000271672996 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 3.282678831815 2.743167530874 -0.000271672996 0.1612777588D+00 0.1000000000D+01 Atom O5 Shell 13 S 6 bf 35 - 35 -0.579262891268 -2.205225704500 -0.000383166838 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 O5 Shell 14 SP 3 bf 36 - 39 -0.579262891268 -2.205225704500 -0.000383166838 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 O5 Shell 15 SP 1 bf 40 - 43 -0.579262891268 -2.205225704500 -0.000383166838 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 16 D 1 bf 44 - 49 -0.579262891268 -2.205225704500 -0.000383166838 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 17 S 6 bf 50 - 50 -0.583403642830 2.204130858985 -0.000483322323 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 O6 Shell 18 SP 3 bf 51 - 54 -0.583403642830 2.204130858985 -0.000483322323 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 O6 Shell 19 SP 1 bf 55 - 58 -0.583403642830 2.204130858985 -0.000483322323 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 20 D 1 bf 59 - 64 -0.583403642830 2.204130858985 -0.000483322323 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -2.236201400488 -0.001679978021 0.000476658552 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 C7 Shell 22 SP 3 bf 66 - 69 -2.236201400488 -0.001679978021 0.000476658552 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 C7 Shell 23 SP 1 bf 70 - 73 -2.236201400488 -0.001679978021 0.000476658552 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -2.236201400488 -0.001679978021 0.000476658552 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -3.326665974341 -0.003173885778 1.764577577576 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -3.326665974341 -0.003173885778 1.764577577576 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -3.328378066741 -0.002616418177 -1.762777663164 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 -3.328378066741 -0.002616418177 -1.762777663164 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 175.3459877433 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.24D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -267.106625304 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17363 -19.17358 -10.29572 -10.23692 -10.23612 Alpha occ. eigenvalues -- -1.09068 -1.00137 -0.76507 -0.64609 -0.61212 Alpha occ. eigenvalues -- -0.53386 -0.50155 -0.44688 -0.43641 -0.38898 Alpha occ. eigenvalues -- -0.35565 -0.34932 -0.34075 -0.19198 Alpha virt. eigenvalues -- 0.03766 0.10289 0.11414 0.12122 0.14656 Alpha virt. eigenvalues -- 0.15794 0.16653 0.17926 0.32454 0.38299 Alpha virt. eigenvalues -- 0.48026 0.51545 0.52299 0.53604 0.58374 Alpha virt. eigenvalues -- 0.59641 0.62278 0.68284 0.73434 0.81357 Alpha virt. eigenvalues -- 0.82006 0.83614 0.87421 0.89747 0.96951 Alpha virt. eigenvalues -- 0.98996 1.02678 1.05117 1.06930 1.14509 Alpha virt. eigenvalues -- 1.20200 1.36129 1.39302 1.41133 1.45093 Alpha virt. eigenvalues -- 1.53337 1.57861 1.67362 1.71419 1.86911 Alpha virt. eigenvalues -- 1.90634 1.90901 1.93905 1.99403 2.03625 Alpha virt. eigenvalues -- 2.17786 2.17833 2.18707 2.21489 2.34536 Alpha virt. eigenvalues -- 2.38402 2.52181 2.52890 2.67727 2.70592 Alpha virt. eigenvalues -- 2.73184 2.82450 2.87573 3.08706 3.91599 Alpha virt. eigenvalues -- 3.97622 4.13492 4.29652 4.34972 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17363 -19.17358 -10.29572 -10.23692 -10.23612 1 1 C 1S 0.00000 -0.00001 -0.00011 0.71906 -0.68450 2 2S 0.00025 0.00005 -0.00035 0.03497 -0.03397 3 2PX -0.00035 0.00006 -0.00001 -0.00073 0.00072 4 2PY -0.00015 -0.00004 -0.00016 -0.00044 -0.00014 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00209 0.00028 0.00043 -0.00496 0.01150 7 3PX 0.00139 -0.00071 -0.00102 0.00016 -0.00023 8 3PY 0.00047 0.00028 0.00080 0.00016 0.00298 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00016 -0.00005 0.00014 -0.00669 0.00603 11 4YY 0.00009 -0.00011 -0.00002 -0.00673 0.00600 12 4ZZ 0.00003 -0.00003 -0.00014 -0.00711 0.00658 13 4XY 0.00012 0.00005 -0.00002 -0.00001 0.00006 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00009 0.00009 0.00008 -0.00046 0.00037 17 2S -0.00007 0.00026 0.00064 0.00123 -0.00100 18 3 C 1S -0.00001 0.00000 -0.00011 0.68417 0.71937 19 2S 0.00004 0.00025 -0.00035 0.03324 0.03567 20 2PX 0.00008 -0.00034 -0.00001 -0.00069 -0.00075 21 2PY 0.00003 0.00015 0.00016 0.00045 -0.00012 22 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 3S 0.00041 -0.00206 0.00043 -0.00439 -0.01173 24 3PX -0.00079 0.00134 -0.00101 0.00015 0.00024 25 3PY -0.00025 -0.00049 -0.00081 -0.00031 0.00297 26 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 4XX -0.00006 0.00016 0.00014 -0.00638 -0.00635 28 4YY -0.00012 0.00008 -0.00002 -0.00642 -0.00632 29 4ZZ -0.00003 0.00002 -0.00014 -0.00677 -0.00693 30 4XY -0.00004 -0.00012 0.00002 0.00001 0.00007 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.00008 0.00009 0.00008 -0.00044 -0.00039 34 2S 0.00026 -0.00005 0.00063 0.00118 0.00106 35 5 O 1S 0.99227 0.03057 -0.00008 0.00004 0.00006 36 2S 0.02578 0.00085 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0.04332 6 3S 2.74172 -0.04213 0.00442 -0.00127 -0.00049 7 3PX -1.20902 0.02133 -0.00157 0.00092 0.00057 8 3PY 1.42044 -0.02310 0.00243 -0.00115 -0.00040 9 3PZ 0.00184 0.13884 -0.10666 -0.39135 0.09876 10 4XX 0.48272 -0.00398 0.00172 -0.00035 -0.00032 11 4YY 0.02517 -0.00783 -0.00182 0.00038 -0.00003 12 4ZZ -0.57221 0.01551 0.00062 -0.00031 0.00041 13 4XY 0.07710 0.00117 0.00029 -0.00046 0.00004 14 4XZ -0.00094 0.01858 0.39700 0.50257 -0.31205 15 4YZ 0.00522 0.51964 0.18073 -0.47305 -0.05693 16 2 H 1S -0.02277 0.00423 0.00067 -0.00094 0.00021 17 2S 0.49423 -0.01039 0.00053 -0.00010 -0.00043 18 3 C 1S 0.04098 0.00035 0.00030 -0.00005 0.00003 19 2S 0.61329 0.00028 0.00324 -0.00017 -0.00006 20 2PX -0.24999 0.00077 -0.00095 0.00032 0.00022 21 2PY 0.04300 -0.00581 -0.00121 -0.00003 -0.00015 22 2PZ -0.00052 -0.06649 -0.06616 0.09260 0.04319 23 3S -2.70924 0.02175 -0.00946 0.00179 -0.00044 24 3PX 1.18287 -0.00670 0.00509 -0.00051 0.00033 25 3PY 1.40357 -0.01053 0.00511 -0.00056 0.00003 26 3PZ 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61 4ZZ -0.01525 62 4XY 0.01065 63 4XZ 0.00434 64 4YZ 0.00337 65 7 C 1S 1.99198 66 2S 0.71445 67 2PX 0.64994 68 2PY 0.51483 69 2PZ 0.79112 70 3S 0.47690 71 3PX 0.17828 72 3PY 0.10649 73 3PZ 0.30078 74 4XX 0.00114 75 4YY 0.00066 76 4ZZ 0.01120 77 4XY 0.02357 78 4XZ 0.02149 79 4YZ 0.00914 80 8 H 1S 0.53836 81 2S 0.30522 82 9 H 1S 0.53832 83 2S 0.30524 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.821768 0.373800 0.621731 -0.039734 0.246132 -0.041501 2 H 0.373800 0.528699 -0.039758 0.000582 -0.037276 0.002621 3 C 0.621731 -0.039758 4.821954 0.373805 -0.041507 0.246077 4 H -0.039734 0.000582 0.373805 0.528690 0.002622 -0.037294 5 O 0.246132 -0.037276 -0.041507 0.002622 8.187980 -0.038934 6 O -0.041501 0.002621 0.246077 -0.037294 -0.038934 8.187976 7 C -0.055732 0.006290 -0.055740 0.006292 0.253268 0.253407 8 H 0.005041 -0.000175 0.005010 -0.000177 -0.041545 -0.041535 9 H 0.005003 -0.000177 0.005038 -0.000176 -0.041472 -0.041528 7 8 9 1 C -0.055732 0.005041 0.005003 2 H 0.006290 -0.000175 -0.000177 3 C -0.055740 0.005010 0.005038 4 H 0.006292 -0.000177 -0.000176 5 O 0.253268 -0.041545 -0.041472 6 O 0.253407 -0.041535 -0.041528 7 C 4.663820 0.360156 0.360208 8 H 0.360156 0.617858 -0.061049 9 H 0.360208 -0.061049 0.617712 Mulliken charges: 1 1 C 0.063493 2 H 0.165395 3 C 0.063390 4 H 0.165390 5 O -0.489267 6 O -0.489289 7 C 0.208031 8 H 0.156417 9 H 0.156440 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.228888 3 C 0.228780 5 O -0.489267 6 O -0.489289 7 C 0.520888 Electronic spatial extent (au): = 302.8138 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4474 Y= 0.0002 Z= 0.0012 Tot= 0.4474 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0973 YY= -30.8910 ZZ= -29.3182 XY= 0.0067 XZ= 0.0002 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6716 YY= -3.1222 ZZ= -1.5494 XY= 0.0067 XZ= 0.0002 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4877 YYY= 0.0211 ZZZ= -0.0012 XYY= 6.8259 XXY= -0.0152 XXZ= -0.0005 XZZ= -3.9324 YZZ= -0.0042 YYZ= 0.0012 XYZ= -0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.4007 YYYY= -158.7294 ZZZZ= -33.6636 XXXY= -0.0249 XXXZ= 0.0072 YYYX= 0.0247 YYYZ= -0.0037 ZZZX= -0.0008 ZZZY= -0.0017 XXYY= -47.7164 XXZZ= -36.4961 YYZZ= -32.9706 XXYZ= -0.0054 YYXZ= 0.0003 ZZXY= -0.0016 N-N= 1.753459877433D+02 E-N=-9.756947233501D+02 KE= 2.646213482105D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.173626 29.027863 2 O -19.173583 29.027861 3 O -10.295720 15.889692 4 O -10.236922 15.875334 5 O -10.236119 15.888004 6 O -1.090682 2.291571 7 O -1.001370 2.777685 8 O -0.765071 1.739415 9 O -0.646094 1.928342 10 O -0.612116 1.724614 11 O -0.533858 1.302022 12 O -0.501547 1.205670 13 O -0.446876 1.660545 14 O -0.436408 1.807074 15 O -0.388975 2.025559 16 O -0.355651 1.398285 17 O -0.349319 2.521801 18 O -0.340750 2.228464 19 O -0.191975 1.990871 20 V 0.037661 1.664288 21 V 0.102895 1.948899 22 V 0.114137 1.027733 23 V 0.121215 1.631702 24 V 0.146560 1.774615 25 V 0.157938 1.346856 26 V 0.166527 1.065501 27 V 0.179262 2.418325 28 V 0.324538 1.872209 29 V 0.382990 2.389762 30 V 0.480262 1.824830 31 V 0.515453 2.419419 32 V 0.522990 1.950960 33 V 0.536037 2.561665 34 V 0.583744 1.890475 35 V 0.596414 2.522447 36 V 0.622777 2.149559 37 V 0.682843 2.093499 38 V 0.734338 2.125966 39 V 0.813574 2.615827 40 V 0.820058 2.622597 41 V 0.836139 2.754981 42 V 0.874207 2.485064 43 V 0.897470 2.613194 44 V 0.969510 3.534476 45 V 0.989960 2.258190 46 V 1.026779 2.787742 47 V 1.051174 2.596548 48 V 1.069301 3.151887 49 V 1.145088 2.830530 50 V 1.202002 2.595255 51 V 1.361290 3.180994 52 V 1.393018 2.542792 53 V 1.411330 2.500009 54 V 1.450931 2.692005 55 V 1.533371 2.854768 56 V 1.578607 2.692659 57 V 1.673616 2.901910 58 V 1.714188 2.723373 59 V 1.869110 3.334966 60 V 1.906336 3.537612 61 V 1.909014 3.934935 62 V 1.939049 3.435202 63 V 1.994027 3.354876 64 V 2.036248 3.787902 65 V 2.177859 3.728888 66 V 2.178334 3.845042 67 V 2.187071 3.416241 68 V 2.214887 3.410280 69 V 2.345361 3.592654 70 V 2.384023 3.668352 71 V 2.521813 3.762574 72 V 2.528904 4.279361 73 V 2.677265 4.351373 74 V 2.705924 4.250243 75 V 2.731842 4.859606 76 V 2.824496 4.584421 77 V 2.875732 4.580544 78 V 3.087057 4.786253 79 V 3.915986 10.586953 80 V 3.976223 10.872780 81 V 4.134917 10.245511 82 V 4.296518 10.180072 83 V 4.349719 9.998518 Total kinetic energy from orbitals= 2.646213482105D+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 0.019602510 0.017869484 -0.000065486 2 1 -0.009905389 -0.000505552 0.000016538 3 6 0.019875429 -0.017810014 0.000065890 4 1 -0.010019814 0.000508286 -0.000017006 5 8 0.002240982 0.012631071 0.000012785 6 8 0.002069876 -0.012650703 -0.000035820 7 6 -0.034802410 -0.000027963 0.000095603 8 1 0.005486548 0.000006623 0.005627593 9 1 0.005452267 -0.000021231 -0.005700097 ------------------------------------------------------------------- Cartesian Forces: Max 0.034802410 RMS 0.011020088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020522593 RMS 0.006529860 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 --- 0.01061 0.02020 0.02410 0.02641 0.07755 Eigenvalues --- 0.10078 0.11300 0.11673 0.16000 0.16000 Eigenvalues --- 0.22530 0.23577 0.33952 0.33963 0.35157 Eigenvalues --- 0.36240 0.37436 0.37448 0.42865 0.44637 Eigenvalues --- 0.53507 RFO step: Lambda=-5.42658090D-03 EMin= 1.06114018D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02514041 RMS(Int)= 0.00068009 Iteration 2 RMS(Cart)= 0.00064149 RMS(Int)= 0.00023336 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00023336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01894 0.00717 0.00000 0.01889 0.01889 2.03783 R2 2.54282 -0.02052 0.00000 -0.03650 -0.03668 2.50614 R3 2.65084 -0.01022 0.00000 -0.02243 -0.02249 2.62835 R4 2.01876 0.00724 0.00000 0.01905 0.01905 2.03781 R5 2.65160 -0.01033 0.00000 -0.02272 -0.02278 2.62882 R6 2.75700 -0.01476 0.00000 -0.03900 -0.03886 2.71815 R7 2.75633 -0.01468 0.00000 -0.03874 -0.03859 2.71773 R8 2.07393 -0.00190 0.00000 -0.00551 -0.00551 2.06841 R9 2.07411 -0.00197 0.00000 -0.00572 -0.00572 2.06838 A1 2.38462 -0.00809 0.00000 -0.04545 -0.04539 2.33923 A2 1.96787 0.00573 0.00000 0.03813 0.03819 2.00607 A3 1.93069 0.00236 0.00000 0.00732 0.00719 1.93789 A4 2.38592 -0.00820 0.00000 -0.04607 -0.04601 2.33992 A5 1.93035 0.00236 0.00000 0.00734 0.00721 1.93756 A6 1.96691 0.00583 0.00000 0.03873 0.03880 2.00571 A7 1.85494 -0.00464 0.00000 -0.02130 -0.02106 1.83388 A8 1.85500 -0.00462 0.00000 -0.02126 -0.02102 1.83398 A9 1.85380 0.00454 0.00000 0.02789 0.02767 1.88147 A10 1.89198 0.00103 0.00000 0.01396 0.01340 1.90538 A11 1.89214 0.00102 0.00000 0.01390 0.01333 1.90547 A12 1.89248 0.00101 0.00000 0.01382 0.01325 1.90573 A13 1.89212 0.00104 0.00000 0.01410 0.01354 1.90565 A14 2.03337 -0.00756 0.00000 -0.07482 -0.07480 1.95857 D1 0.00218 -0.00003 0.00000 -0.00078 -0.00077 0.00142 D2 -3.14086 -0.00001 0.00000 -0.00020 -0.00019 -3.14106 D3 -3.14075 -0.00001 0.00000 -0.00012 -0.00011 -3.14086 D4 -0.00061 0.00001 0.00000 0.00046 0.00047 -0.00014 D5 3.14059 0.00000 0.00000 0.00008 0.00011 3.14069 D6 -0.00001 0.00000 0.00000 -0.00035 -0.00035 -0.00036 D7 0.00096 -0.00001 0.00000 -0.00038 -0.00038 0.00058 D8 3.14147 -0.00001 0.00000 -0.00002 0.00000 3.14148 D9 0.00059 0.00000 0.00000 0.00012 0.00012 0.00071 D10 -2.03000 -0.00402 0.00000 -0.03713 -0.03747 -2.06747 D11 2.03083 0.00405 0.00000 0.03767 0.03801 2.06884 D12 -0.00093 0.00001 0.00000 0.00014 0.00014 -0.00079 D13 2.02932 0.00404 0.00000 0.03751 0.03784 2.06716 D14 -2.03119 -0.00403 0.00000 -0.03727 -0.03761 -2.06880 Item Value Threshold Converged? Maximum Force 0.020523 0.000450 NO RMS Force 0.006530 0.000300 NO Maximum Displacement 0.069983 0.001800 NO RMS Displacement 0.025492 0.001200 NO Predicted change in Energy=-2.794863D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.498167 -0.232914 -0.000132 2 1 0 -1.274088 -0.981804 -0.000692 3 6 0 -0.497155 1.093279 -0.000328 4 1 0 -1.271411 1.843876 -0.000013 5 8 0 0.799651 -0.733088 0.000184 6 8 0 0.801817 1.591132 0.000027 7 6 0 1.648155 0.428367 -0.000330 8 1 0 2.258022 0.427546 -0.909240 9 1 0 2.258961 0.427776 0.907929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078374 0.000000 3 C 1.326193 2.215761 0.000000 4 H 2.216069 2.825682 1.078364 0.000000 5 O 1.390865 2.088601 2.239938 3.306062 0.000000 6 O 2.239889 3.305962 1.391110 2.088577 2.324222 7 C 2.245883 3.244702 2.245989 3.244616 1.438381 8 H 2.976451 3.909927 2.976629 3.910190 2.073878 9 H 2.977052 3.910875 2.977247 3.910655 2.073932 6 7 8 9 6 O 0.000000 7 C 1.438163 0.000000 8 H 2.073941 1.094557 0.000000 9 H 2.073874 1.094540 1.817169 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 0.989751 -0.663021 -0.000002 2 1 0 1.765077 -1.412528 0.000559 3 6 0 0.989794 0.663173 0.000195 4 1 0 1.764647 1.413154 -0.000121 5 8 0 -0.308464 -1.162163 -0.000317 6 8 0 -0.308782 1.162059 -0.000160 7 6 0 -1.156044 -0.000033 0.000197 8 1 0 -1.765911 -0.000370 0.909107 9 1 0 -1.766850 -0.000139 -0.908062 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8932809 8.5019808 4.4746927 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 177.0019764111 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.17D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise2\dioxole_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 0.000009 0.000387 Ang= -0.04 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) = -267.109880611 A.U. after 11 cycles NFock= 11 Conv=0.69D-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 0.002384583 -0.006092122 -0.000031859 2 1 -0.002014102 0.002177335 0.000018709 3 6 0.002584508 0.006134748 0.000029210 4 1 -0.002046277 -0.002204818 -0.000018696 5 8 0.000724914 0.005540428 0.000001934 6 8 0.000624464 -0.005517439 0.000002443 7 6 -0.008735573 -0.000049930 0.000006595 8 1 0.003239835 0.000011340 -0.000238995 9 1 0.003237648 0.000000459 0.000230659 ------------------------------------------------------------------- Cartesian Forces: Max 0.008735573 RMS 0.003129427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003640624 RMS 0.001556699 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.26D-03 DEPred=-2.79D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 5.0454D-01 4.9344D-01 Trust test= 1.16D+00 RLast= 1.64D-01 DXMaxT set to 4.93D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01056 0.02035 0.02375 0.02619 0.07372 Eigenvalues --- 0.08613 0.11608 0.11962 0.14026 0.16000 Eigenvalues --- 0.22521 0.24562 0.33161 0.33958 0.34717 Eigenvalues --- 0.36259 0.37442 0.38006 0.42845 0.44590 Eigenvalues --- 0.56960 RFO step: Lambda=-3.93622483D-04 EMin= 1.05609581D-02 Quartic linear search produced a step of 0.22315. Iteration 1 RMS(Cart)= 0.01305027 RMS(Int)= 0.00016129 Iteration 2 RMS(Cart)= 0.00014478 RMS(Int)= 0.00006624 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03783 -0.00006 0.00422 -0.00322 0.00099 2.03883 R2 2.50614 0.00121 -0.00818 0.00911 0.00088 2.50702 R3 2.62835 -0.00136 -0.00502 0.00020 -0.00483 2.62352 R4 2.03781 -0.00007 0.00425 -0.00325 0.00100 2.03881 R5 2.62882 -0.00144 -0.00508 0.00003 -0.00507 2.62375 R6 2.71815 -0.00296 -0.00867 -0.00442 -0.01305 2.70510 R7 2.71773 -0.00292 -0.00861 -0.00432 -0.01289 2.70484 R8 2.06841 0.00200 -0.00123 0.00809 0.00686 2.07527 R9 2.06838 0.00200 -0.00128 0.00811 0.00683 2.07521 A1 2.33923 -0.00242 -0.01013 -0.01307 -0.02318 2.31605 A2 2.00607 0.00362 0.00852 0.01880 0.02734 2.03341 A3 1.93789 -0.00120 0.00161 -0.00573 -0.00416 1.93373 A4 2.33992 -0.00249 -0.01027 -0.01341 -0.02366 2.31626 A5 1.93756 -0.00115 0.00161 -0.00551 -0.00393 1.93363 A6 2.00571 0.00364 0.00866 0.01891 0.02759 2.03330 A7 1.83388 0.00143 -0.00470 0.00920 0.00457 1.83845 A8 1.83398 0.00143 -0.00469 0.00912 0.00450 1.83848 A9 1.88147 -0.00051 0.00617 -0.00707 -0.00097 1.88050 A10 1.90538 0.00079 0.00299 0.00604 0.00887 1.91425 A11 1.90547 0.00078 0.00297 0.00594 0.00875 1.91422 A12 1.90573 0.00077 0.00296 0.00580 0.00860 1.91433 A13 1.90565 0.00078 0.00302 0.00583 0.00870 1.91435 A14 1.95857 -0.00254 -0.01669 -0.01627 -0.03294 1.92564 D1 0.00142 -0.00002 -0.00017 -0.00051 -0.00068 0.00074 D2 -3.14106 -0.00001 -0.00004 -0.00037 -0.00040 -3.14146 D3 -3.14086 -0.00001 -0.00002 -0.00030 -0.00032 -3.14118 D4 -0.00014 0.00000 0.00010 -0.00016 -0.00005 -0.00019 D5 3.14069 0.00000 0.00002 0.00020 0.00024 3.14093 D6 -0.00036 0.00000 -0.00008 0.00004 -0.00003 -0.00039 D7 0.00058 0.00000 -0.00008 0.00020 0.00011 0.00069 D8 3.14148 0.00000 0.00000 0.00030 0.00031 -3.14140 D9 0.00071 0.00000 0.00003 0.00007 0.00010 0.00081 D10 -2.06747 -0.00106 -0.00836 -0.00617 -0.01463 -2.08210 D11 2.06884 0.00107 0.00848 0.00630 0.01488 2.08372 D12 -0.00079 0.00000 0.00003 -0.00016 -0.00013 -0.00092 D13 2.06716 0.00108 0.00844 0.00623 0.01478 2.08194 D14 -2.06880 -0.00108 -0.00839 -0.00645 -0.01495 -2.08375 Item Value Threshold Converged? Maximum Force 0.003641 0.000450 NO RMS Force 0.001557 0.000300 NO Maximum Displacement 0.033639 0.001800 NO RMS Displacement 0.013062 0.001200 NO Predicted change in Energy=-3.247935D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.496666 -0.233106 -0.000177 2 1 0 -1.290212 -0.964071 -0.000536 3 6 0 -0.495497 1.093550 -0.000307 4 1 0 -1.287591 1.826075 -0.000222 5 8 0 0.800773 -0.727122 0.000156 6 8 0 0.802973 1.585188 0.000180 7 6 0 1.645812 0.428312 -0.000316 8 1 0 2.272593 0.427696 -0.902071 9 1 0 2.273601 0.427648 0.900697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078900 0.000000 3 C 1.326657 2.205760 0.000000 4 H 2.205853 2.790148 1.078891 0.000000 5 O 1.388309 2.104368 2.234986 3.298496 0.000000 6 O 2.235007 3.298507 1.388428 2.104396 2.312311 7 C 2.242250 3.249457 2.242263 3.249398 1.431475 8 H 2.986448 3.929805 2.986446 3.929848 2.076987 9 H 2.987064 3.930632 2.987162 3.930565 2.076943 6 7 8 9 6 O 0.000000 7 C 1.431341 0.000000 8 H 2.076927 1.098188 0.000000 9 H 2.076915 1.098155 1.802768 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 0.988852 -0.663107 0.000065 2 1 0 1.781900 -1.394613 0.000424 3 6 0 0.988588 0.663550 0.000195 4 1 0 1.781181 1.395534 0.000110 5 8 0 -0.308923 -1.156238 -0.000268 6 8 0 -0.309546 1.156073 -0.000291 7 6 0 -1.153174 -0.000228 0.000204 8 1 0 -1.779956 -0.000417 0.901959 9 1 0 -1.780964 -0.000464 -0.900808 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8813730 8.5829987 4.4918887 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 177.3275175707 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.19D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise2\dioxole_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 0.000007 -0.000069 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -267.110210932 A.U. after 11 cycles NFock= 11 Conv=0.25D-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 0.000287713 -0.002674429 -0.000025352 2 1 0.000236674 0.000453278 0.000008214 3 6 0.000359851 0.002700555 0.000022755 4 1 0.000226059 -0.000459871 -0.000008527 5 8 -0.000027805 0.000044793 0.000004478 6 8 -0.000097697 -0.000030855 0.000000194 7 6 -0.001513569 -0.000034812 -0.000001199 8 1 0.000262748 -0.000001579 -0.000493240 9 1 0.000266026 0.000002922 0.000492677 ------------------------------------------------------------------- Cartesian Forces: Max 0.002700555 RMS 0.000819088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002004095 RMS 0.000437397 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.30D-04 DEPred=-3.25D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.37D-02 DXNew= 8.2986D-01 2.2108D-01 Trust test= 1.02D+00 RLast= 7.37D-02 DXMaxT set to 4.93D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01055 0.02033 0.02355 0.02606 0.07285 Eigenvalues --- 0.08699 0.11652 0.12009 0.13530 0.16000 Eigenvalues --- 0.22526 0.25254 0.32202 0.33958 0.34732 Eigenvalues --- 0.36250 0.37442 0.38093 0.42824 0.44218 Eigenvalues --- 0.58466 RFO step: Lambda=-1.69619434D-05 EMin= 1.05517673D-02 Quartic linear search produced a step of 0.04891. Iteration 1 RMS(Cart)= 0.00114293 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03883 -0.00048 0.00005 -0.00122 -0.00118 2.03765 R2 2.50702 0.00200 0.00004 0.00364 0.00368 2.51070 R3 2.62352 -0.00058 -0.00024 -0.00128 -0.00151 2.62201 R4 2.03881 -0.00048 0.00005 -0.00121 -0.00117 2.03764 R5 2.62375 -0.00062 -0.00025 -0.00139 -0.00164 2.62211 R6 2.70510 -0.00016 -0.00064 -0.00065 -0.00129 2.70381 R7 2.70484 -0.00012 -0.00063 -0.00053 -0.00116 2.70368 R8 2.07527 0.00055 0.00034 0.00148 0.00182 2.07709 R9 2.07521 0.00056 0.00033 0.00149 0.00182 2.07703 A1 2.31605 -0.00012 -0.00113 -0.00093 -0.00206 2.31399 A2 2.03341 0.00023 0.00134 0.00065 0.00199 2.03540 A3 1.93373 -0.00011 -0.00020 0.00027 0.00007 1.93380 A4 2.31626 -0.00014 -0.00116 -0.00100 -0.00216 2.31410 A5 1.93363 -0.00010 -0.00019 0.00028 0.00009 1.93372 A6 2.03330 0.00024 0.00135 0.00072 0.00207 2.03537 A7 1.83845 -0.00030 0.00022 -0.00186 -0.00163 1.83682 A8 1.83848 -0.00030 0.00022 -0.00185 -0.00162 1.83685 A9 1.88050 0.00081 -0.00005 0.00314 0.00310 1.88359 A10 1.91425 -0.00022 0.00043 -0.00092 -0.00048 1.91377 A11 1.91422 -0.00021 0.00043 -0.00087 -0.00044 1.91378 A12 1.91433 -0.00022 0.00042 -0.00088 -0.00047 1.91386 A13 1.91435 -0.00022 0.00043 -0.00092 -0.00049 1.91385 A14 1.92564 0.00008 -0.00161 0.00049 -0.00112 1.92451 D1 0.00074 -0.00001 -0.00003 -0.00035 -0.00038 0.00036 D2 -3.14146 0.00000 -0.00002 -0.00007 -0.00009 -3.14155 D3 -3.14118 0.00000 -0.00002 -0.00004 -0.00005 -3.14123 D4 -0.00019 0.00001 0.00000 0.00024 0.00024 0.00005 D5 3.14093 0.00000 0.00001 0.00000 0.00001 3.14095 D6 -0.00039 0.00000 0.00000 -0.00026 -0.00026 -0.00065 D7 0.00069 0.00000 0.00001 -0.00012 -0.00012 0.00058 D8 -3.14140 0.00000 0.00002 0.00011 0.00012 -3.14128 D9 0.00081 0.00000 0.00000 0.00017 0.00018 0.00099 D10 -2.08210 -0.00009 -0.00072 -0.00010 -0.00081 -2.08291 D11 2.08372 0.00009 0.00073 0.00043 0.00116 2.08488 D12 -0.00092 0.00000 -0.00001 -0.00004 -0.00004 -0.00096 D13 2.08194 0.00009 0.00072 0.00021 0.00094 2.08288 D14 -2.08375 -0.00009 -0.00073 -0.00033 -0.00106 -2.08481 Item Value Threshold Converged? Maximum Force 0.002004 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.003412 0.001800 NO RMS Displacement 0.001143 0.001200 YES Predicted change in Energy=-9.210494D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495491 -0.234060 -0.000261 2 1 0 -1.290093 -0.962957 -0.000583 3 6 0 -0.494301 1.094544 -0.000237 4 1 0 -1.287510 1.824952 -0.000251 5 8 0 0.801159 -0.727899 0.000244 6 8 0 0.803321 1.585974 0.000222 7 6 0 1.644006 0.428292 -0.000301 8 1 0 2.271782 0.427646 -0.902536 9 1 0 2.272914 0.427679 0.901107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078278 0.000000 3 C 1.328605 2.206036 0.000000 4 H 2.206088 2.787910 1.078274 0.000000 5 O 1.387507 2.104421 2.235960 3.298421 0.000000 6 O 2.235941 3.298398 1.387561 2.104443 2.313874 7 C 2.239678 3.247231 2.239699 3.247221 1.430794 8 H 2.984921 3.928644 2.984981 3.928758 2.076783 9 H 2.985703 3.929622 2.985734 3.929559 2.076771 6 7 8 9 6 O 0.000000 7 C 1.430727 0.000000 8 H 2.076794 1.099150 0.000000 9 H 2.076763 1.099118 1.803644 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 0.987740 -0.664282 0.000173 2 1 0 1.781685 -1.393895 0.000496 3 6 0 0.987749 0.664323 0.000150 4 1 0 1.781615 1.394015 0.000164 5 8 0 -0.309354 -1.156951 -0.000332 6 8 0 -0.309430 1.156922 -0.000309 7 6 0 -1.151159 -0.000001 0.000213 8 1 0 -1.778935 -0.000081 0.902448 9 1 0 -1.780067 -0.000047 -0.901195 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975440 8.5707501 4.4927855 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 177.3465755358 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise2\dioxole_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000006 0.000109 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110218585 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120510 -0.000015998 -0.000004459 2 1 -0.000016478 0.000047002 0.000005761 3 6 -0.000080476 0.000019123 0.000001093 4 1 -0.000020274 -0.000050111 -0.000006086 5 8 -0.000167037 0.000169499 -0.000000551 6 8 -0.000190930 -0.000153776 0.000008158 7 6 0.000696317 -0.000022436 -0.000001125 8 1 -0.000050424 0.000004865 -0.000033649 9 1 -0.000050188 0.000001833 0.000030859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000696317 RMS 0.000153532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000367840 RMS 0.000102808 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.65D-06 DEPred=-9.21D-06 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 8.33D-03 DXNew= 8.2986D-01 2.5001D-02 Trust test= 8.31D-01 RLast= 8.33D-03 DXMaxT set to 4.93D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01055 0.02034 0.02354 0.02604 0.07264 Eigenvalues --- 0.09036 0.11675 0.12032 0.12633 0.16000 Eigenvalues --- 0.22526 0.28185 0.33676 0.33958 0.35202 Eigenvalues --- 0.36253 0.37441 0.37641 0.42819 0.45227 Eigenvalues --- 0.57579 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.92364999D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85631 0.14369 Iteration 1 RMS(Cart)= 0.00036962 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03765 -0.00002 0.00017 -0.00024 -0.00007 2.03758 R2 2.51070 -0.00014 -0.00053 0.00036 -0.00017 2.51053 R3 2.62201 0.00008 0.00022 -0.00014 0.00008 2.62209 R4 2.03764 -0.00002 0.00017 -0.00024 -0.00007 2.03757 R5 2.62211 0.00006 0.00024 -0.00019 0.00004 2.62215 R6 2.70381 0.00012 0.00018 0.00013 0.00032 2.70413 R7 2.70368 0.00014 0.00017 0.00019 0.00036 2.70404 R8 2.07709 0.00000 -0.00026 0.00027 0.00001 2.07710 R9 2.07703 0.00000 -0.00026 0.00027 0.00000 2.07704 A1 2.31399 -0.00001 0.00030 -0.00037 -0.00008 2.31391 A2 2.03540 0.00008 -0.00029 0.00062 0.00034 2.03574 A3 1.93380 -0.00006 -0.00001 -0.00025 -0.00026 1.93354 A4 2.31410 -0.00003 0.00031 -0.00044 -0.00013 2.31398 A5 1.93372 -0.00005 -0.00001 -0.00020 -0.00022 1.93350 A6 2.03537 0.00008 -0.00030 0.00064 0.00034 2.03571 A7 1.83682 0.00024 0.00023 0.00059 0.00083 1.83764 A8 1.83685 0.00024 0.00023 0.00057 0.00081 1.83766 A9 1.88359 -0.00037 -0.00044 -0.00071 -0.00116 1.88244 A10 1.91377 0.00008 0.00007 0.00004 0.00010 1.91387 A11 1.91378 0.00008 0.00006 0.00002 0.00008 1.91387 A12 1.91386 0.00007 0.00007 -0.00002 0.00004 1.91391 A13 1.91385 0.00008 0.00007 -0.00001 0.00006 1.91392 A14 1.92451 0.00005 0.00016 0.00066 0.00082 1.92533 D1 0.00036 0.00000 0.00006 -0.00017 -0.00012 0.00024 D2 -3.14155 0.00000 0.00001 -0.00015 -0.00014 3.14149 D3 -3.14123 0.00000 0.00001 -0.00011 -0.00010 -3.14133 D4 0.00005 0.00000 -0.00003 -0.00009 -0.00013 -0.00008 D5 3.14095 0.00000 0.00000 0.00004 0.00004 3.14098 D6 -0.00065 0.00000 0.00004 -0.00001 0.00003 -0.00062 D7 0.00058 0.00000 0.00002 0.00015 0.00017 0.00075 D8 -3.14128 0.00000 -0.00002 0.00017 0.00015 -3.14113 D9 0.00099 0.00000 -0.00003 0.00010 0.00008 0.00107 D10 -2.08291 0.00008 0.00012 0.00053 0.00065 -2.08226 D11 2.08488 -0.00008 -0.00017 -0.00032 -0.00048 2.08440 D12 -0.00096 0.00000 0.00001 -0.00016 -0.00015 -0.00111 D13 2.08288 -0.00008 -0.00013 -0.00055 -0.00068 2.08219 D14 -2.08481 0.00008 0.00015 0.00025 0.00040 -2.08441 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.001272 0.001800 YES RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-6.400111D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0783 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3286 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.3875 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.0783 -DE/DX = 0.0 ! ! R5 R(3,6) 1.3876 -DE/DX = 0.0001 ! ! R6 R(5,7) 1.4308 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.4307 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.0992 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0991 -DE/DX = 0.0 ! ! A1 A(2,1,3) 132.5817 -DE/DX = 0.0 ! ! A2 A(2,1,5) 116.6198 -DE/DX = 0.0001 ! ! A3 A(3,1,5) 110.7984 -DE/DX = -0.0001 ! ! A4 A(1,3,4) 132.5884 -DE/DX = 0.0 ! ! A5 A(1,3,6) 110.7937 -DE/DX = -0.0001 ! ! A6 A(4,3,6) 116.6178 -DE/DX = 0.0001 ! ! A7 A(1,5,7) 105.2418 -DE/DX = 0.0002 ! ! A8 A(3,6,7) 105.2439 -DE/DX = 0.0002 ! ! A9 A(5,7,6) 107.922 -DE/DX = -0.0004 ! ! A10 A(5,7,8) 109.6508 -DE/DX = 0.0001 ! ! A11 A(5,7,9) 109.6518 -DE/DX = 0.0001 ! ! A12 A(6,7,8) 109.6563 -DE/DX = 0.0001 ! ! A13 A(6,7,9) 109.6558 -DE/DX = 0.0001 ! ! A14 A(8,7,9) 110.2665 -DE/DX = 0.0001 ! ! D1 D(2,1,3,4) 0.0204 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) 180.0024 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -179.9793 -DE/DX = 0.0 ! ! D4 D(5,1,3,6) 0.0028 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) 179.963 -DE/DX = 0.0 ! ! D6 D(3,1,5,7) -0.0373 -DE/DX = 0.0 ! ! D7 D(1,3,6,7) 0.033 -DE/DX = 0.0 ! ! D8 D(4,3,6,7) -179.9818 -DE/DX = 0.0 ! ! D9 D(1,5,7,6) 0.0566 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) -119.342 -DE/DX = 0.0001 ! ! D11 D(1,5,7,9) 119.455 -DE/DX = -0.0001 ! ! D12 D(3,6,7,5) -0.055 -DE/DX = 0.0 ! ! D13 D(3,6,7,8) 119.34 -DE/DX = -0.0001 ! ! D14 D(3,6,7,9) -119.4509 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495491 -0.234060 -0.000261 2 1 0 -1.290093 -0.962957 -0.000583 3 6 0 -0.494301 1.094544 -0.000237 4 1 0 -1.287510 1.824952 -0.000251 5 8 0 0.801159 -0.727899 0.000244 6 8 0 0.803321 1.585974 0.000222 7 6 0 1.644006 0.428292 -0.000301 8 1 0 2.271782 0.427646 -0.902536 9 1 0 2.272914 0.427679 0.901107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078278 0.000000 3 C 1.328605 2.206036 0.000000 4 H 2.206088 2.787910 1.078274 0.000000 5 O 1.387507 2.104421 2.235960 3.298421 0.000000 6 O 2.235941 3.298398 1.387561 2.104443 2.313874 7 C 2.239678 3.247231 2.239699 3.247221 1.430794 8 H 2.984921 3.928644 2.984981 3.928758 2.076783 9 H 2.985703 3.929622 2.985734 3.929559 2.076771 6 7 8 9 6 O 0.000000 7 C 1.430727 0.000000 8 H 2.076794 1.099150 0.000000 9 H 2.076763 1.099118 1.803644 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 0.987740 -0.664282 0.000173 2 1 0 1.781685 -1.393895 0.000496 3 6 0 0.987749 0.664323 0.000150 4 1 0 1.781615 1.394015 0.000164 5 8 0 -0.309354 -1.156951 -0.000332 6 8 0 -0.309430 1.156922 -0.000309 7 6 0 -1.151159 -0.000001 0.000213 8 1 0 -1.778935 -0.000081 0.902448 9 1 0 -1.780067 -0.000047 -0.901195 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975440 8.5707501 4.4927855 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17672 -19.17672 -10.29318 -10.23437 -10.23346 Alpha occ. eigenvalues -- -1.10763 -1.01373 -0.77024 -0.64968 -0.61470 Alpha occ. eigenvalues -- -0.53874 -0.50186 -0.45166 -0.44338 -0.38921 Alpha occ. eigenvalues -- -0.35747 -0.35381 -0.34747 -0.19198 Alpha virt. eigenvalues -- 0.04242 0.11206 0.11862 0.12951 0.14385 Alpha virt. eigenvalues -- 0.16597 0.16702 0.19003 0.32781 0.39142 Alpha virt. eigenvalues -- 0.48386 0.51811 0.52615 0.54661 0.58589 Alpha virt. eigenvalues -- 0.60587 0.62259 0.67071 0.73051 0.81339 Alpha virt. eigenvalues -- 0.81348 0.82909 0.86855 0.89962 0.97004 Alpha virt. eigenvalues -- 1.00043 1.03208 1.05835 1.06479 1.13706 Alpha virt. eigenvalues -- 1.21242 1.34427 1.38943 1.40198 1.45634 Alpha virt. eigenvalues -- 1.51159 1.57588 1.69489 1.70470 1.89268 Alpha virt. eigenvalues -- 1.90806 1.93533 1.97312 1.98175 2.04103 Alpha virt. eigenvalues -- 2.18563 2.20268 2.21277 2.21968 2.36803 Alpha virt. eigenvalues -- 2.42629 2.54793 2.55006 2.67393 2.73093 Alpha virt. eigenvalues -- 2.73605 2.85794 2.90601 3.10439 3.92835 Alpha virt. eigenvalues -- 4.01696 4.14809 4.29424 4.34226 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17672 -19.17672 -10.29318 -10.23437 -10.23346 1 1 C 1S 0.00001 -0.00001 -0.00009 0.70301 -0.70094 2 2S 0.00025 0.00014 -0.00033 0.03430 -0.03492 3 2PX -0.00035 -0.00007 -0.00005 -0.00077 0.00078 4 2PY -0.00012 -0.00010 -0.00016 -0.00045 -0.00009 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00213 -0.00043 0.00051 -0.00465 0.01151 7 3PX 0.00171 -0.00022 -0.00113 0.00008 0.00015 8 3PY 0.00032 0.00044 0.00081 0.00019 0.00287 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00013 -0.00001 0.00018 -0.00653 0.00615 11 4YY 0.00012 -0.00008 -0.00001 -0.00660 0.00627 12 4ZZ 0.00003 -0.00003 -0.00013 -0.00699 0.00679 13 4XY 0.00008 0.00008 -0.00002 0.00002 0.00003 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00003 0.00012 0.00008 -0.00043 0.00031 17 2S -0.00022 0.00022 0.00067 0.00121 -0.00119 18 3 C 1S -0.00001 0.00000 -0.00009 0.70060 0.70335 19 2S -0.00008 0.00028 -0.00033 0.03418 0.03504 20 2PX 0.00020 -0.00030 -0.00005 -0.00077 -0.00079 21 2PY -0.00002 0.00016 0.00016 0.00045 -0.00009 22 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 3S 0.00122 -0.00180 0.00052 -0.00461 -0.01152 24 3PX -0.00137 0.00103 -0.00113 0.00008 -0.00015 25 3PY -0.00008 -0.00054 -0.00081 -0.00019 0.00287 26 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 4XX -0.00010 0.00008 0.00018 -0.00651 -0.00617 28 4YY -0.00014 0.00003 -0.00001 -0.00658 -0.00629 29 4ZZ -0.00004 0.00000 -0.00013 -0.00697 -0.00682 30 4XY 0.00000 -0.00011 0.00002 -0.00002 0.00003 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.00006 0.00011 0.00008 -0.00042 -0.00031 34 2S 0.00031 0.00001 0.00067 0.00120 0.00119 35 5 O 1S 0.91529 0.38436 -0.00006 0.00005 0.00005 36 2S 0.02375 0.01005 0.00004 0.00046 -0.00008 37 2PX 0.00027 0.00009 0.00010 -0.00004 0.00002 38 2PY 0.00084 0.00033 0.00001 0.00007 0.00003 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.01208 0.00472 0.00105 -0.00194 -0.00059 41 3PX 0.00029 0.00003 -0.00057 -0.00030 0.00082 42 3PY 0.00035 0.00021 -0.00053 -0.00107 0.00015 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX -0.00756 -0.00317 -0.00021 -0.00018 0.00054 45 4YY -0.00758 -0.00322 -0.00053 0.00014 0.00014 46 4ZZ -0.00751 -0.00311 0.00013 0.00045 -0.00019 47 4XY 0.00002 0.00000 0.00025 -0.00011 0.00030 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 O 1S -0.38435 0.91530 -0.00006 0.00005 -0.00005 51 2S -0.00991 0.02381 0.00004 0.00046 0.00009 52 2PX -0.00013 0.00026 0.00010 -0.00004 -0.00002 53 2PY 0.00037 -0.00083 -0.00001 -0.00007 0.00003 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00532 0.01183 0.00105 -0.00194 0.00058 56 3PX -0.00018 0.00022 -0.00057 -0.00030 -0.00082 57 3PY 0.00010 -0.00040 0.00053 0.00107 0.00015 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00318 -0.00756 -0.00021 -0.00018 -0.00054 60 4YY 0.00316 -0.00761 -0.00053 0.00014 -0.00014 61 4ZZ 0.00319 -0.00748 0.00013 0.00045 0.00019 62 4XY 0.00001 -0.00001 -0.00025 0.00011 0.00030 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 C 1S 0.00001 0.00002 0.99304 0.00001 0.00000 66 2S 0.00013 0.00033 0.04858 -0.00047 0.00000 67 2PX 0.00010 0.00025 0.00103 0.00018 0.00000 68 2PY -0.00039 0.00016 0.00000 0.00000 -0.00003 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S -0.00106 -0.00258 -0.01331 0.00274 0.00000 71 3PX -0.00031 -0.00076 -0.00030 0.00180 0.00000 72 3PY 0.00112 -0.00046 0.00000 0.00000 -0.00042 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XX 0.00007 0.00016 -0.00871 0.00030 0.00000 75 4YY 0.00015 0.00036 -0.00872 0.00005 0.00000 76 4ZZ 0.00001 0.00003 -0.00881 -0.00014 0.00000 77 4XY -0.00019 0.00008 0.00000 0.00000 0.00004 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00006 0.00014 -0.00014 -0.00012 0.00000 81 2S 0.00002 0.00005 0.00262 0.00011 0.00000 82 9 H 1S 0.00006 0.00014 -0.00014 -0.00012 0.00000 83 2S 0.00002 0.00005 0.00262 0.00011 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -1.10763 -1.01373 -0.77024 -0.64968 -0.61470 1 1 C 1S -0.05906 0.04459 -0.13110 -0.06930 0.09836 2 2S 0.10915 -0.08549 0.26361 0.14009 -0.20418 3 2PX -0.07579 0.07514 0.00201 0.11805 -0.00036 4 2PY 0.00911 0.04843 0.07967 0.16708 0.14816 5 2PZ -0.00002 0.00003 -0.00001 0.00007 0.00000 6 3S 0.03808 0.01423 0.17369 0.11069 -0.17622 7 3PX 0.00570 -0.03776 0.01181 0.03339 -0.02000 8 3PY -0.00249 0.02815 0.00845 0.02821 0.03958 9 3PZ 0.00000 -0.00001 0.00001 0.00002 -0.00001 10 4XX 0.01164 -0.01446 -0.00524 -0.01423 -0.00578 11 4YY -0.00124 0.00828 0.00766 0.00671 0.00333 12 4ZZ -0.00944 0.00699 -0.01421 -0.00415 0.01101 13 4XY 0.00274 -0.00764 -0.00259 -0.01235 0.00150 14 4XZ 0.00001 -0.00001 0.00001 -0.00001 -0.00001 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.01212 -0.01367 0.07080 0.04647 -0.12715 17 2S -0.00538 0.01506 0.01192 0.01194 -0.05179 18 3 C 1S -0.05905 -0.04458 -0.13111 -0.06931 -0.09834 19 2S 0.10913 0.08547 0.26362 0.14012 0.20415 20 2PX -0.07577 -0.07513 0.00199 0.11804 0.00032 21 2PY -0.00912 0.04842 -0.07966 -0.16706 0.14819 22 2PZ -0.00002 -0.00002 -0.00001 0.00006 -0.00003 23 3S 0.03808 -0.01423 0.17368 0.11071 0.17620 24 3PX 0.00569 0.03775 0.01181 0.03340 0.01999 25 3PY 0.00249 0.02816 -0.00844 -0.02820 0.03959 26 3PZ 0.00000 0.00001 0.00000 0.00002 0.00000 27 4XX 0.01164 0.01446 -0.00524 -0.01423 0.00578 28 4YY -0.00124 -0.00828 0.00766 0.00671 -0.00333 29 4ZZ -0.00944 -0.00699 -0.01421 -0.00415 -0.01101 30 4XY -0.00274 -0.00763 0.00259 0.01235 0.00150 31 4XZ 0.00001 0.00001 0.00000 -0.00001 0.00001 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.01212 0.01367 0.07080 0.04648 0.12714 34 2S -0.00538 -0.01506 0.01192 0.01194 0.05178 35 5 O 1S -0.13064 0.15224 0.02008 0.07014 -0.02770 36 2S 0.28333 -0.33490 -0.04853 -0.16607 0.06526 37 2PX 0.02429 -0.03387 0.15754 -0.11118 -0.25563 38 2PY 0.08795 -0.06286 -0.03190 0.08965 0.05695 39 2PZ 0.00005 -0.00005 0.00000 0.00005 -0.00001 40 3S 0.28482 -0.35730 -0.04870 -0.20785 0.08190 41 3PX 0.00830 -0.02406 0.07440 -0.04171 -0.12167 42 3PY 0.05353 -0.03885 -0.01258 0.05195 0.02363 43 3PZ 0.00002 -0.00003 0.00000 0.00002 -0.00001 44 4XX 0.00331 -0.00508 0.00568 -0.00036 -0.00903 45 4YY 0.00798 -0.00023 -0.00584 0.01012 0.00426 46 4ZZ -0.00968 0.00899 -0.00144 -0.00149 0.00028 47 4XY -0.00054 -0.00170 0.01578 -0.00322 -0.01064 48 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00001 49 4YZ 0.00001 -0.00001 0.00000 0.00001 0.00000 50 6 O 1S -0.13064 -0.15224 0.02007 0.07015 0.02769 51 2S 0.28333 0.33491 -0.04851 -0.16609 -0.06522 52 2PX 0.02428 0.03385 0.15755 -0.11113 0.25564 53 2PY -0.08796 -0.06287 0.03191 -0.08965 0.05698 54 2PZ 0.00004 0.00005 0.00000 0.00005 -0.00001 55 3S 0.28482 0.35730 -0.04866 -0.20788 -0.08184 56 3PX 0.00830 0.02405 0.07441 -0.04169 0.12167 57 3PY -0.05353 -0.03885 0.01258 -0.05194 0.02364 58 3PZ 0.00002 0.00003 0.00000 0.00002 0.00000 59 4XX 0.00331 0.00508 0.00568 -0.00036 0.00903 60 4YY 0.00798 0.00023 -0.00584 0.01012 -0.00426 61 4ZZ -0.00968 -0.00899 -0.00144 -0.00149 -0.00028 62 4XY 0.00054 -0.00170 -0.01578 0.00322 -0.01064 63 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 64 4YZ -0.00001 -0.00001 0.00000 -0.00001 0.00000 65 7 C 1S -0.08182 -0.00001 0.11440 -0.12717 0.00001 66 2S 0.15775 0.00002 -0.24027 0.26763 -0.00002 67 2PX 0.08487 0.00001 0.00735 -0.08856 0.00000 68 2PY 0.00001 0.12566 0.00000 -0.00003 -0.22060 69 2PZ -0.00004 0.00000 0.00004 0.00006 -0.00001 70 3S 0.02768 0.00001 -0.16903 0.25061 -0.00001 71 3PX -0.01318 0.00000 0.01337 -0.03491 0.00000 72 3PY 0.00000 0.00550 0.00000 -0.00001 -0.05691 73 3PZ 0.00002 0.00000 0.00000 0.00005 0.00000 74 4XX 0.00714 0.00000 0.00784 -0.00319 0.00000 75 4YY 0.00721 0.00000 -0.00401 -0.01312 0.00000 76 4ZZ -0.00992 0.00000 0.00180 0.00599 0.00000 77 4XY 0.00000 0.02465 0.00000 0.00000 -0.01938 78 4XZ -0.00001 0.00000 0.00000 0.00001 0.00000 79 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00002 80 8 H 1S 0.02442 0.00000 -0.07310 0.11669 0.00000 81 2S 0.00031 0.00000 -0.01479 0.03477 0.00000 82 9 H 1S 0.02441 0.00000 -0.07313 0.11670 0.00000 83 2S 0.00032 0.00000 -0.01480 0.03479 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -0.53874 -0.50186 -0.45166 -0.44338 -0.38921 1 1 C 1S -0.01161 0.00001 -0.04071 0.00695 -0.01452 2 2S 0.02393 -0.00002 0.08205 -0.01998 0.03140 3 2PX 0.16069 -0.00016 0.24593 0.22692 0.00463 4 2PY -0.22568 -0.00017 -0.07646 0.03414 0.31552 5 2PZ 0.00003 0.10490 0.00015 0.00023 0.00003 6 3S 0.05558 0.00000 0.12845 -0.01810 0.05111 7 3PX 0.04426 -0.00006 0.07002 0.08008 0.01058 8 3PY -0.06723 -0.00004 -0.00400 0.01267 0.07107 9 3PZ 0.00001 0.04913 0.00006 0.00010 0.00002 10 4XX -0.00029 0.00002 -0.00724 -0.00316 -0.02071 11 4YY 0.00339 0.00000 0.00513 0.00249 0.00863 12 4ZZ -0.00006 -0.00001 -0.00091 0.00318 0.00143 13 4XY 0.00466 0.00001 -0.03014 -0.00828 0.01075 14 4XZ 0.00000 -0.01004 -0.00001 -0.00001 -0.00001 15 4YZ 0.00000 0.00211 -0.00001 0.00000 0.00001 16 2 H 1S 0.14338 0.00001 0.19663 0.07947 -0.13244 17 2S 0.08817 0.00001 0.15672 0.06497 -0.13896 18 3 C 1S -0.01162 0.00001 0.04072 0.00695 -0.01453 19 2S 0.02394 -0.00002 -0.08205 -0.01998 0.03142 20 2PX 0.16068 -0.00019 -0.24599 0.22682 0.00469 21 2PY 0.22568 0.00017 -0.07651 -0.03415 -0.31551 22 2PZ 0.00000 0.10489 -0.00007 0.00021 0.00009 23 3S 0.05560 -0.00003 -0.12845 -0.01810 0.05114 24 3PX 0.04426 -0.00006 -0.07004 0.08006 0.01060 25 3PY 0.06723 0.00005 -0.00400 -0.01268 -0.07107 26 3PZ 0.00000 0.04913 -0.00003 0.00009 0.00004 27 4XX -0.00029 0.00002 0.00724 -0.00316 -0.02071 28 4YY 0.00339 0.00000 -0.00513 0.00248 0.00862 29 4ZZ -0.00006 -0.00001 0.00091 0.00318 0.00143 30 4XY -0.00466 -0.00001 -0.03015 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4XX 0.00000 0.00000 0.00000 0.00146 75 4YY 0.00000 0.00000 0.00000 -0.00028 0.00339 76 4ZZ 0.00000 0.00000 0.00000 0.00003 -0.00059 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.01654 0.00000 0.02895 -0.00008 -0.00140 81 2S 0.01260 0.00000 0.02090 -0.00004 -0.00262 82 9 H 1S 0.01661 0.00000 0.02890 -0.00008 -0.00140 83 2S 0.01267 0.00000 0.02088 -0.00002 -0.00261 76 77 78 79 80 76 4ZZ 0.00188 77 4XY 0.00000 0.00354 78 4XZ 0.00000 0.00000 0.00332 79 4YZ 0.00000 0.00000 0.00000 0.00149 80 8 H 1S 0.00313 0.00000 0.00498 0.00000 0.22390 81 2S 0.00261 0.00000 0.00144 0.00000 0.11778 82 9 H 1S 0.00312 0.00000 0.00499 0.00000 -0.00073 83 2S 0.00259 0.00000 0.00144 0.00000 -0.01238 81 82 83 81 2S 0.17960 82 9 H 1S -0.01239 0.22389 83 2S -0.04743 0.11773 0.17942 Gross orbital populations: 1 1 1 C 1S 1.99164 2 2S 0.70733 3 2PX 0.62359 4 2PY 0.77073 5 2PZ 0.64674 6 3S 0.44672 7 3PX 0.11214 8 3PY 0.16161 9 3PZ 0.44322 10 4XX 0.01375 11 4YY 0.00876 12 4ZZ -0.02655 13 4XY 0.02049 14 4XZ 0.00906 15 4YZ 0.00919 16 2 H 1S 0.52711 17 2S 0.30798 18 3 C 1S 1.99164 19 2S 0.70734 20 2PX 0.62354 21 2PY 0.77073 22 2PZ 0.64677 23 3S 0.44674 24 3PX 0.11215 25 3PY 0.16160 26 3PZ 0.44325 27 4XX 0.01375 28 4YY 0.00876 29 4ZZ -0.02655 30 4XY 0.02048 31 4XZ 0.00906 32 4YZ 0.00919 33 4 H 1S 0.52711 34 2S 0.30798 35 5 O 1S 1.99237 36 2S 0.90166 37 2PX 0.81652 38 2PY 0.95715 39 2PZ 1.13824 40 3S 1.00016 41 3PX 0.40189 42 3PY 0.56072 43 3PZ 0.69321 44 4XX 0.01052 45 4YY 0.00015 46 4ZZ -0.01463 47 4XY 0.01100 48 4XZ 0.00467 49 4YZ 0.00377 50 6 O 1S 1.99237 51 2S 0.90166 52 2PX 0.81651 53 2PY 0.95715 54 2PZ 1.13826 55 3S 1.00014 56 3PX 0.40190 57 3PY 0.56071 58 3PZ 0.69321 59 4XX 0.01052 60 4YY 0.00015 61 4ZZ -0.01463 62 4XY 0.01100 63 4XZ 0.00467 64 4YZ 0.00377 65 7 C 1S 1.99192 66 2S 0.71028 67 2PX 0.66454 68 2PY 0.52890 69 2PZ 0.78820 70 3S 0.45776 71 3PX 0.17376 72 3PY 0.09750 73 3PZ 0.30554 74 4XX 0.00400 75 4YY 0.00325 76 4ZZ 0.00679 77 4XY 0.02538 78 4XZ 0.02358 79 4YZ 0.01033 80 8 H 1S 0.54037 81 2S 0.31288 82 9 H 1S 0.54037 83 2S 0.31280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.815459 0.372818 0.635540 -0.041707 0.249940 -0.044222 2 H 0.372818 0.529380 -0.041711 0.000813 -0.034934 0.002725 3 C 0.635540 -0.041711 4.815503 0.372818 -0.044223 0.249924 4 H -0.041707 0.000813 0.372818 0.529369 0.002725 -0.034932 5 O 0.249940 -0.034934 -0.044223 0.002725 8.165651 -0.040069 6 O -0.044222 0.002725 0.249924 -0.034932 -0.040069 8.165631 7 C -0.059904 0.006326 -0.059905 0.006326 0.263286 0.263320 8 H 0.005260 -0.000162 0.005256 -0.000162 -0.042527 -0.042528 9 H 0.005248 -0.000163 0.005251 -0.000162 -0.042454 -0.042456 7 8 9 1 C -0.059904 0.005260 0.005248 2 H 0.006326 -0.000162 -0.000163 3 C -0.059905 0.005256 0.005251 4 H 0.006326 -0.000162 -0.000162 5 O 0.263286 -0.042527 -0.042454 6 O 0.263320 -0.042528 -0.042456 7 C 4.648230 0.361994 0.362055 8 H 0.361994 0.639052 -0.072934 9 H 0.362055 -0.072934 0.638784 Mulliken charges: 1 1 C 0.061569 2 H 0.164907 3 C 0.061548 4 H 0.164912 5 O -0.477396 6 O -0.477395 7 C 0.208272 8 H 0.146751 9 H 0.146832 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226476 3 C 0.226460 5 O -0.477396 6 O -0.477395 7 C 0.501855 Electronic spatial extent (au): = 298.1002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5849 Y= 0.0000 Z= 0.0012 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1250 YY= -30.9153 ZZ= -29.4399 XY= 0.0003 XZ= 0.0008 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7018 YY= -3.0886 ZZ= -1.6132 XY= 0.0003 XZ= 0.0008 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5826 YYY= 0.0007 ZZZ= -0.0033 XYY= 6.3306 XXY= -0.0002 XXZ= -0.0012 XZZ= -3.4844 YZZ= -0.0002 YYZ= 0.0015 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5167 YYYY= -155.9852 ZZZZ= -33.6552 XXXY= 0.0000 XXXZ= 0.0066 YYYX= 0.0012 YYYZ= -0.0003 ZZZX= -0.0049 ZZZY= 0.0007 XXYY= -47.2363 XXZZ= -36.6948 YYZZ= -32.2129 XXYZ= -0.0014 YYXZ= -0.0007 ZZXY= -0.0001 N-N= 1.773465755358D+02 E-N=-9.797047780312D+02 KE= 2.647843128509D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176725 29.026847 2 O -19.176720 29.026968 3 O -10.293185 15.888617 4 O -10.234368 15.873613 5 O -10.233458 15.887531 6 O -1.107627 2.295342 7 O -1.013733 2.786321 8 O -0.770243 1.766523 9 O -0.649675 1.924988 10 O -0.614698 1.770097 11 O -0.538741 1.341623 12 O -0.501862 1.253868 13 O -0.451662 1.616610 14 O -0.443384 1.787931 15 O -0.389207 2.026137 16 O -0.357473 2.535425 17 O -0.353814 1.352002 18 O -0.347466 2.236407 19 O -0.191975 1.995305 20 V 0.042419 1.664940 21 V 0.112056 1.840108 22 V 0.118616 1.008536 23 V 0.129508 1.348530 24 V 0.143846 1.909494 25 V 0.165973 1.422623 26 V 0.167023 1.107926 27 V 0.190029 2.555733 28 V 0.327814 1.716732 29 V 0.391420 2.440685 30 V 0.483861 1.792972 31 V 0.518110 1.930685 32 V 0.526154 2.582190 33 V 0.546606 2.673572 34 V 0.585894 1.861140 35 V 0.605872 2.605329 36 V 0.622588 2.152747 37 V 0.670710 2.040775 38 V 0.730505 2.069407 39 V 0.813389 2.634994 40 V 0.813482 2.569703 41 V 0.829086 2.799635 42 V 0.868553 2.450711 43 V 0.899616 2.675310 44 V 0.970042 3.538361 45 V 1.000432 2.407175 46 V 1.032084 2.468175 47 V 1.058352 2.711880 48 V 1.064793 3.192330 49 V 1.137061 2.683802 50 V 1.212421 2.708585 51 V 1.344268 3.220560 52 V 1.389426 2.541259 53 V 1.401979 2.492498 54 V 1.456335 2.705911 55 V 1.511590 2.854728 56 V 1.575884 2.707609 57 V 1.694894 2.857712 58 V 1.704699 2.715779 59 V 1.892675 3.538108 60 V 1.908059 3.769509 61 V 1.935332 3.487318 62 V 1.973124 3.349178 63 V 1.981750 3.725556 64 V 2.041032 3.725992 65 V 2.185632 3.700322 66 V 2.202678 3.900776 67 V 2.212772 3.449376 68 V 2.219682 3.422878 69 V 2.368027 3.618269 70 V 2.426292 3.728120 71 V 2.547935 4.371568 72 V 2.550061 3.799377 73 V 2.673934 4.398910 74 V 2.730934 4.887175 75 V 2.736046 4.359430 76 V 2.857941 4.565465 77 V 2.906015 4.700551 78 V 3.104386 4.803465 79 V 3.928346 10.624486 80 V 4.016959 11.007294 81 V 4.148087 10.351245 82 V 4.294239 10.115830 83 V 4.342262 10.010256 Total kinetic energy from orbitals= 2.647843128509D+02 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RB3LYP|6-31G(d)|C3H4O2|JH6215|15-D ec-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,-0.4954905054,-0 .2340601274,-0.0002608284|H,-1.2900930075,-0.9629569721,-0.0005832842| C,-0.4943014812,1.0945439959,-0.0002373816|H,-1.2875096931,1.824951654 7,-0.0002514217|O,0.8011586143,-0.7278990982,0.0002441448|O,0.80332060 47,1.5859736644,0.0002216754|C,1.6440061091,0.4282921405,-0.0003005485 |H,2.2717817978,0.4276455678,-0.9025357819|H,2.2729135012,0.4276792143 ,0.9011074262||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1102186|RMSD =7.806e-009|RMSF=1.535e-004|Dipole=-0.2301178,0.0002117,-0.0004641|Qua drupole=3.4956521,-2.2962835,-1.1993687,-0.0054438,0.0006177,0.0003975 |PG=C01 [X(C3H4O2)]||@ ON A TOMBSTONE, "HERE LIES LESTER MOORE, FOUR SLUGS FROM A 44, NO LES, NO MORE". Job cpu time: 0 days 0 hours 2 minutes 5.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 16:12:56 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise2\dioxole_B3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4954905054,-0.2340601274,-0.0002608284 H,0,-1.2900930075,-0.9629569721,-0.0005832842 C,0,-0.4943014812,1.0945439959,-0.0002373816 H,0,-1.2875096931,1.8249516547,-0.0002514217 O,0,0.8011586143,-0.7278990982,0.0002441448 O,0,0.8033206047,1.5859736644,0.0002216754 C,0,1.6440061091,0.4282921405,-0.0003005485 H,0,2.2717817978,0.4276455678,-0.9025357819 H,0,2.2729135012,0.4276792143,0.9011074262 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0783 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3286 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3875 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0783 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.3876 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.4308 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.4307 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0992 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0991 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 132.5817 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 116.6198 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 110.7984 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 132.5884 calculate D2E/DX2 analytically ! ! A5 A(1,3,6) 110.7937 calculate D2E/DX2 analytically ! ! A6 A(4,3,6) 116.6178 calculate D2E/DX2 analytically ! ! A7 A(1,5,7) 105.2418 calculate D2E/DX2 analytically ! ! A8 A(3,6,7) 105.2439 calculate D2E/DX2 analytically ! ! A9 A(5,7,6) 107.922 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 109.6508 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 109.6518 calculate D2E/DX2 analytically ! ! A12 A(6,7,8) 109.6563 calculate D2E/DX2 analytically ! ! A13 A(6,7,9) 109.6558 calculate D2E/DX2 analytically ! ! A14 A(8,7,9) 110.2665 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0204 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) -179.9976 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -179.9793 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,6) 0.0028 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,7) 179.963 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,7) -0.0373 calculate D2E/DX2 analytically ! ! D7 D(1,3,6,7) 0.033 calculate D2E/DX2 analytically ! ! D8 D(4,3,6,7) -179.9818 calculate D2E/DX2 analytically ! ! D9 D(1,5,7,6) 0.0566 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) -119.342 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 119.455 calculate D2E/DX2 analytically ! ! D12 D(3,6,7,5) -0.055 calculate D2E/DX2 analytically ! ! D13 D(3,6,7,8) 119.34 calculate D2E/DX2 analytically ! ! D14 D(3,6,7,9) -119.4509 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 -0.495491 -0.234060 -0.000261 2 1 0 -1.290093 -0.962957 -0.000583 3 6 0 -0.494301 1.094544 -0.000237 4 1 0 -1.287510 1.824952 -0.000251 5 8 0 0.801159 -0.727899 0.000244 6 8 0 0.803321 1.585974 0.000222 7 6 0 1.644006 0.428292 -0.000301 8 1 0 2.271782 0.427646 -0.902536 9 1 0 2.272914 0.427679 0.901107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078278 0.000000 3 C 1.328605 2.206036 0.000000 4 H 2.206088 2.787910 1.078274 0.000000 5 O 1.387507 2.104421 2.235960 3.298421 0.000000 6 O 2.235941 3.298398 1.387561 2.104443 2.313874 7 C 2.239678 3.247231 2.239699 3.247221 1.430794 8 H 2.984921 3.928644 2.984981 3.928758 2.076783 9 H 2.985703 3.929622 2.985734 3.929559 2.076771 6 7 8 9 6 O 0.000000 7 C 1.430727 0.000000 8 H 2.076794 1.099150 0.000000 9 H 2.076763 1.099118 1.803644 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 0.987740 -0.664282 0.000173 2 1 0 1.781685 -1.393895 0.000496 3 6 0 0.987749 0.664323 0.000150 4 1 0 1.781615 1.394015 0.000164 5 8 0 -0.309354 -1.156951 -0.000332 6 8 0 -0.309430 1.156922 -0.000309 7 6 0 -1.151159 -0.000001 0.000213 8 1 0 -1.778935 -0.000081 0.902448 9 1 0 -1.780067 -0.000047 -0.901195 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975440 8.5707501 4.4927855 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.866557344937 -1.255310778739 0.000327341765 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 1.866557344937 -1.255310778739 0.000327341765 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 1.866557344937 -1.255310778739 0.000327341765 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.866557344937 -1.255310778739 0.000327341765 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 3.366895876982 -2.634079561705 0.000936694953 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 3.366895876982 -2.634079561705 0.000936694953 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 1.866574231230 1.255388158663 0.000283033794 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 8 SP 3 bf 19 - 22 1.866574231230 1.255388158663 0.000283033794 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 9 SP 1 bf 23 - 26 1.866574231230 1.255388158663 0.000283033794 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 1.866574231230 1.255388158663 0.000283033794 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 3.366764454246 2.634306486518 0.000309565579 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 3.366764454246 2.634306486518 0.000309565579 0.1612777588D+00 0.1000000000D+01 Atom O5 Shell 13 S 6 bf 35 - 35 -0.584594840379 -2.186321440797 -0.000626919327 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 O5 Shell 14 SP 3 bf 36 - 39 -0.584594840379 -2.186321440797 -0.000626919327 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 O5 Shell 15 SP 1 bf 40 - 43 -0.584594840379 -2.186321440797 -0.000626919327 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 16 D 1 bf 44 - 49 -0.584594840379 -2.186321440797 -0.000626919327 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 17 S 6 bf 50 - 50 -0.584737788550 2.186266293270 -0.000584458348 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 O6 Shell 18 SP 3 bf 51 - 54 -0.584737788550 2.186266293270 -0.000584458348 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 O6 Shell 19 SP 1 bf 55 - 58 -0.584737788550 2.186266293270 -0.000584458348 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 20 D 1 bf 59 - 64 -0.584737788550 2.186266293270 -0.000584458348 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -2.175375089700 -0.000001398243 0.000402401896 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 C7 Shell 22 SP 3 bf 66 - 69 -2.175375089700 -0.000001398243 0.000402401896 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 C7 Shell 23 SP 1 bf 70 - 73 -2.175375089700 -0.000001398243 0.000402401896 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -2.175375089700 -0.000001398243 0.000402401896 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -3.361699833666 -0.000153572817 1.705379900452 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -3.361699833666 -0.000153572817 1.705379900452 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -3.363838384926 -0.000088061864 -1.703011804313 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 -3.363838384926 -0.000088061864 -1.703011804313 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 177.3465755358 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise2\dioxole_B3.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) = -267.110218585 A.U. after 1 cycles NFock= 1 Conv=0.67D-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= 4.62D+01 5.48D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.05D-15 3.33D-09 XBig12= 1.15D+01 8.96D-01. 27 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 8.60D-02 8.83D-02. 27 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.52D-04 4.78D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 4.76D-07 1.64D-04. 23 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 3.70D-10 3.87D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 2.75D-13 1.06D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 161 with 30 vectors. Isotropic polarizability for W= 0.000000 33.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17673 -19.17672 -10.29318 -10.23437 -10.23346 Alpha occ. eigenvalues -- -1.10763 -1.01373 -0.77024 -0.64968 -0.61470 Alpha occ. eigenvalues -- -0.53874 -0.50186 -0.45166 -0.44338 -0.38921 Alpha occ. eigenvalues -- -0.35747 -0.35381 -0.34747 -0.19198 Alpha virt. eigenvalues -- 0.04242 0.11206 0.11862 0.12951 0.14385 Alpha virt. eigenvalues -- 0.16597 0.16702 0.19003 0.32781 0.39142 Alpha virt. eigenvalues -- 0.48386 0.51811 0.52615 0.54661 0.58589 Alpha virt. eigenvalues -- 0.60587 0.62259 0.67071 0.73051 0.81339 Alpha virt. eigenvalues -- 0.81348 0.82909 0.86855 0.89962 0.97004 Alpha virt. eigenvalues -- 1.00043 1.03208 1.05835 1.06479 1.13706 Alpha virt. eigenvalues -- 1.21242 1.34427 1.38943 1.40198 1.45634 Alpha virt. eigenvalues -- 1.51159 1.57588 1.69489 1.70470 1.89267 Alpha virt. eigenvalues -- 1.90806 1.93533 1.97312 1.98175 2.04103 Alpha virt. eigenvalues -- 2.18563 2.20268 2.21277 2.21968 2.36803 Alpha virt. eigenvalues -- 2.42629 2.54793 2.55006 2.67393 2.73093 Alpha virt. eigenvalues -- 2.73605 2.85794 2.90601 3.10439 3.92835 Alpha virt. eigenvalues -- 4.01696 4.14809 4.29424 4.34226 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17673 -19.17672 -10.29318 -10.23437 -10.23346 1 1 C 1S 0.00001 -0.00001 -0.00009 0.70313 -0.70082 2 2S 0.00025 0.00014 -0.00033 0.03431 -0.03491 3 2PX -0.00036 -0.00006 -0.00005 -0.00078 0.00078 4 2PY -0.00013 -0.00009 -0.00016 -0.00045 -0.00009 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00214 -0.00036 0.00051 -0.00465 0.01151 7 3PX 0.00170 -0.00028 -0.00113 0.00008 0.00015 8 3PY 0.00033 0.00043 0.00081 0.00018 0.00287 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00013 -0.00001 0.00018 -0.00653 0.00615 11 4YY 0.00012 -0.00008 -0.00001 -0.00660 0.00626 12 4ZZ 0.00002 -0.00003 -0.00013 -0.00700 0.00679 13 4XY 0.00008 0.00008 -0.00002 0.00002 0.00003 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00004 0.00012 0.00008 -0.00043 0.00031 17 2S -0.00021 0.00023 0.00067 0.00121 -0.00119 18 3 C 1S -0.00001 0.00000 -0.00009 0.70047 0.70348 19 2S -0.00007 0.00028 -0.00033 0.03417 0.03504 20 2PX 0.00019 -0.00030 -0.00005 -0.00077 -0.00079 21 2PY -0.00001 0.00016 0.00016 0.00045 -0.00009 22 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 3S 0.00115 -0.00184 0.00052 -0.00461 -0.01153 24 3PX -0.00134 0.00108 -0.00113 0.00008 -0.00015 25 3PY -0.00010 -0.00053 -0.00081 -0.00020 0.00287 26 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 4XX -0.00009 0.00009 0.00018 -0.00651 -0.00617 28 4YY -0.00014 0.00004 -0.00001 -0.00658 -0.00629 29 4ZZ -0.00004 0.00000 -0.00013 -0.00697 -0.00682 30 4XY -0.00001 -0.00011 0.00002 -0.00002 0.00003 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.00006 0.00010 0.00008 -0.00042 -0.00031 34 2S 0.00031 0.00000 0.00067 0.00120 0.00119 35 5 O 1S 0.92799 0.35262 -0.00006 0.00005 0.00005 36 2S 0.02408 0.00923 0.00004 0.00046 -0.00008 37 2PX 0.00028 0.00009 0.00010 -0.00004 0.00002 38 2PY 0.00085 0.00030 0.00001 0.00007 0.00004 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.01224 0.00431 0.00105 -0.00194 -0.00059 41 3PX 0.00029 0.00002 -0.00057 -0.00030 0.00082 42 3PY 0.00036 0.00020 -0.00053 -0.00107 0.00015 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX -0.00766 -0.00291 -0.00021 -0.00018 0.00054 45 4YY -0.00769 -0.00295 -0.00053 0.00014 0.00014 46 4ZZ -0.00761 -0.00285 0.00013 0.00045 -0.00019 47 4XY 0.00002 0.00000 0.00025 -0.00011 0.00030 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 O 1S -0.35260 0.92799 -0.00006 0.00005 -0.00005 51 2S -0.00909 0.02413 0.00004 0.00046 0.00009 52 2PX -0.00012 0.00026 0.00010 -0.00004 -0.00002 53 2PY 0.00034 -0.00084 -0.00001 -0.00007 0.00003 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00491 0.01201 0.00105 -0.00194 0.00058 56 3PX -0.00018 0.00023 -0.00057 -0.00030 -0.00082 57 3PY 0.00009 -0.00040 0.00053 0.00107 0.00015 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00292 -0.00766 -0.00021 -0.00018 -0.00054 60 4YY 0.00290 -0.00771 -0.00053 0.00014 -0.00014 61 4ZZ 0.00293 -0.00758 0.00013 0.00045 0.00019 62 4XY 0.00001 -0.00001 -0.00025 0.00011 0.00030 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 C 1S 0.00001 0.00002 0.99304 0.00001 0.00000 66 2S 0.00014 0.00032 0.04858 -0.00047 0.00000 67 2PX 0.00011 0.00025 0.00103 0.00018 0.00000 68 2PY -0.00039 0.00017 0.00000 0.00000 -0.00003 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S -0.00114 -0.00255 -0.01331 0.00274 0.00001 71 3PX -0.00034 -0.00075 -0.00030 0.00180 0.00000 72 3PY 0.00110 -0.00050 0.00000 0.00000 -0.00042 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XX 0.00007 0.00016 -0.00871 0.00030 0.00000 75 4YY 0.00016 0.00036 -0.00872 0.00005 0.00000 76 4ZZ 0.00001 0.00003 -0.00881 -0.00014 0.00000 77 4XY -0.00018 0.00008 0.00000 0.00000 0.00004 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00006 0.00014 -0.00014 -0.00012 0.00000 81 2S 0.00002 0.00004 0.00262 0.00011 0.00000 82 9 H 1S 0.00006 0.00014 -0.00014 -0.00012 0.00000 83 2S 0.00002 0.00005 0.00262 0.00011 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -1.10763 -1.01373 -0.77024 -0.64968 -0.61470 1 1 C 1S -0.05906 0.04459 -0.13110 -0.06930 0.09836 2 2S 0.10915 -0.08549 0.26361 0.14009 -0.20418 3 2PX -0.07579 0.07514 0.00201 0.11805 -0.00036 4 2PY 0.00911 0.04843 0.07967 0.16708 0.14816 5 2PZ -0.00002 0.00003 -0.00001 0.00007 0.00000 6 3S 0.03808 0.01423 0.17369 0.11069 -0.17622 7 3PX 0.00570 -0.03776 0.01181 0.03339 -0.02000 8 3PY -0.00249 0.02815 0.00845 0.02821 0.03958 9 3PZ 0.00000 -0.00001 0.00001 0.00002 -0.00001 10 4XX 0.01164 -0.01446 -0.00524 -0.01423 -0.00578 11 4YY -0.00124 0.00828 0.00766 0.00671 0.00333 12 4ZZ -0.00944 0.00699 -0.01421 -0.00415 0.01101 13 4XY 0.00274 -0.00764 -0.00259 -0.01235 0.00150 14 4XZ 0.00001 -0.00001 0.00001 -0.00001 -0.00001 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.01212 -0.01367 0.07080 0.04647 -0.12715 17 2S -0.00538 0.01506 0.01192 0.01194 -0.05179 18 3 C 1S -0.05905 -0.04458 -0.13111 -0.06931 -0.09834 19 2S 0.10913 0.08547 0.26362 0.14012 0.20415 20 2PX -0.07577 -0.07513 0.00199 0.11804 0.00032 21 2PY -0.00912 0.04842 -0.07966 -0.16706 0.14819 22 2PZ -0.00002 -0.00002 -0.00001 0.00006 -0.00003 23 3S 0.03808 -0.01423 0.17368 0.11071 0.17620 24 3PX 0.00569 0.03775 0.01181 0.03340 0.01999 25 3PY 0.00249 0.02816 -0.00844 -0.02820 0.03959 26 3PZ 0.00000 0.00001 0.00000 0.00002 0.00000 27 4XX 0.01164 0.01446 -0.00524 -0.01423 0.00578 28 4YY -0.00124 -0.00828 0.00766 0.00671 -0.00333 29 4ZZ -0.00944 -0.00699 -0.01421 -0.00415 -0.01101 30 4XY -0.00274 -0.00763 0.00259 0.01235 0.00150 31 4XZ 0.00001 0.00001 0.00000 -0.00001 0.00001 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.01212 0.01367 0.07080 0.04648 0.12714 34 2S -0.00538 -0.01506 0.01192 0.01194 0.05178 35 5 O 1S -0.13064 0.15224 0.02008 0.07014 -0.02770 36 2S 0.28333 -0.33490 -0.04853 -0.16607 0.06526 37 2PX 0.02429 -0.03387 0.15754 -0.11118 -0.25563 38 2PY 0.08795 -0.06286 -0.03190 0.08965 0.05695 39 2PZ 0.00005 -0.00005 0.00000 0.00005 -0.00001 40 3S 0.28482 -0.35730 -0.04870 -0.20785 0.08190 41 3PX 0.00830 -0.02406 0.07440 -0.04171 -0.12167 42 3PY 0.05353 -0.03885 -0.01258 0.05195 0.02363 43 3PZ 0.00002 -0.00003 0.00000 0.00002 -0.00001 44 4XX 0.00331 -0.00508 0.00568 -0.00036 -0.00903 45 4YY 0.00798 -0.00023 -0.00584 0.01012 0.00426 46 4ZZ -0.00968 0.00899 -0.00144 -0.00149 0.00028 47 4XY -0.00054 -0.00170 0.01578 -0.00322 -0.01064 48 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00001 49 4YZ 0.00001 -0.00001 0.00000 0.00001 0.00000 50 6 O 1S -0.13063 -0.15224 0.02007 0.07015 0.02769 51 2S 0.28333 0.33491 -0.04851 -0.16609 -0.06522 52 2PX 0.02428 0.03385 0.15755 -0.11113 0.25564 53 2PY -0.08796 -0.06287 0.03191 -0.08965 0.05698 54 2PZ 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-0.00336 0.00005 0.00000 83 2S -0.00440 -0.00339 -0.01695 0.00033 -0.00025 61 62 63 64 65 61 4ZZ 0.00056 62 4XY 0.00000 0.00166 63 4XZ 0.00000 0.00000 0.00057 64 4YZ 0.00000 0.00000 0.00000 0.00149 65 7 C 1S 0.00000 -0.00013 0.00000 0.00000 2.04964 66 2S -0.00017 0.00154 0.00000 0.00000 -0.01428 67 2PX -0.00025 0.00014 0.00000 0.00000 0.00000 68 2PY -0.00025 0.00111 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00066 0.00088 0.00000 70 3S 0.00004 0.00051 0.00000 0.00000 -0.02743 71 3PX -0.00011 -0.00002 0.00000 0.00000 0.00000 72 3PY 0.00007 0.00010 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00017 0.00065 0.00000 74 4XX -0.00001 -0.00008 0.00000 0.00000 -0.00136 75 4YY -0.00002 0.00020 0.00000 0.00000 -0.00104 76 4ZZ 0.00002 -0.00002 0.00000 0.00000 -0.00145 77 4XY -0.00005 0.00001 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 -0.00005 0.00010 0.00000 79 4YZ 0.00000 0.00000 -0.00006 0.00015 0.00000 80 8 H 1S 0.00000 0.00002 0.00005 0.00001 -0.00188 81 2S 0.00005 -0.00003 0.00017 -0.00007 -0.00106 82 9 H 1S 0.00000 0.00002 0.00005 0.00001 -0.00188 83 2S 0.00005 -0.00003 0.00017 -0.00007 -0.00106 66 67 68 69 70 66 2S 0.34333 67 2PX 0.00000 0.38187 68 2PY 0.00000 0.00000 0.29192 69 2PZ 0.00000 0.00000 0.00000 0.47092 70 3S 0.21025 0.00000 0.00000 0.00000 0.22855 71 3PX 0.00000 0.07747 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.04034 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.09079 0.00000 74 4XX -0.00061 0.00000 0.00000 0.00000 -0.00012 75 4YY -0.00720 0.00000 0.00000 0.00000 -0.00811 76 4ZZ 0.00061 0.00000 0.00000 0.00000 0.00377 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.03316 0.02936 0.00000 0.07148 0.04171 81 2S 0.01617 0.01514 0.00000 0.04564 0.02526 82 9 H 1S 0.03317 0.02948 0.00000 0.07137 0.04170 83 2S 0.01619 0.01520 0.00000 0.04556 0.02524 71 72 73 74 75 71 3PX 0.05293 72 3PY 0.00000 0.02554 73 3PZ 0.00000 0.00000 0.06686 74 4XX 0.00000 0.00000 0.00000 0.00146 75 4YY 0.00000 0.00000 0.00000 -0.00028 0.00339 76 4ZZ 0.00000 0.00000 0.00000 0.00003 -0.00059 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.01654 0.00000 0.02895 -0.00008 -0.00140 81 2S 0.01260 0.00000 0.02090 -0.00004 -0.00262 82 9 H 1S 0.01661 0.00000 0.02890 -0.00008 -0.00140 83 2S 0.01267 0.00000 0.02088 -0.00002 -0.00261 76 77 78 79 80 76 4ZZ 0.00188 77 4XY 0.00000 0.00354 78 4XZ 0.00000 0.00000 0.00332 79 4YZ 0.00000 0.00000 0.00000 0.00149 80 8 H 1S 0.00313 0.00000 0.00498 0.00000 0.22390 81 2S 0.00261 0.00000 0.00144 0.00000 0.11778 82 9 H 1S 0.00312 0.00000 0.00499 0.00000 -0.00073 83 2S 0.00259 0.00000 0.00144 0.00000 -0.01238 81 82 83 81 2S 0.17960 82 9 H 1S -0.01239 0.22389 83 2S -0.04743 0.11773 0.17942 Gross orbital populations: 1 1 1 C 1S 1.99164 2 2S 0.70733 3 2PX 0.62359 4 2PY 0.77073 5 2PZ 0.64674 6 3S 0.44672 7 3PX 0.11214 8 3PY 0.16161 9 3PZ 0.44322 10 4XX 0.01375 11 4YY 0.00876 12 4ZZ -0.02655 13 4XY 0.02049 14 4XZ 0.00906 15 4YZ 0.00919 16 2 H 1S 0.52711 17 2S 0.30798 18 3 C 1S 1.99164 19 2S 0.70734 20 2PX 0.62354 21 2PY 0.77073 22 2PZ 0.64677 23 3S 0.44674 24 3PX 0.11215 25 3PY 0.16160 26 3PZ 0.44325 27 4XX 0.01375 28 4YY 0.00876 29 4ZZ -0.02655 30 4XY 0.02048 31 4XZ 0.00906 32 4YZ 0.00919 33 4 H 1S 0.52711 34 2S 0.30798 35 5 O 1S 1.99237 36 2S 0.90166 37 2PX 0.81652 38 2PY 0.95715 39 2PZ 1.13824 40 3S 1.00016 41 3PX 0.40189 42 3PY 0.56072 43 3PZ 0.69321 44 4XX 0.01052 45 4YY 0.00015 46 4ZZ -0.01463 47 4XY 0.01100 48 4XZ 0.00467 49 4YZ 0.00377 50 6 O 1S 1.99237 51 2S 0.90166 52 2PX 0.81651 53 2PY 0.95715 54 2PZ 1.13826 55 3S 1.00014 56 3PX 0.40190 57 3PY 0.56071 58 3PZ 0.69321 59 4XX 0.01052 60 4YY 0.00015 61 4ZZ -0.01463 62 4XY 0.01100 63 4XZ 0.00467 64 4YZ 0.00377 65 7 C 1S 1.99192 66 2S 0.71028 67 2PX 0.66454 68 2PY 0.52890 69 2PZ 0.78820 70 3S 0.45776 71 3PX 0.17376 72 3PY 0.09750 73 3PZ 0.30554 74 4XX 0.00400 75 4YY 0.00325 76 4ZZ 0.00679 77 4XY 0.02538 78 4XZ 0.02358 79 4YZ 0.01033 80 8 H 1S 0.54037 81 2S 0.31288 82 9 H 1S 0.54037 83 2S 0.31280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.815460 0.372818 0.635540 -0.041707 0.249940 -0.044222 2 H 0.372818 0.529380 -0.041711 0.000813 -0.034934 0.002725 3 C 0.635540 -0.041711 4.815502 0.372818 -0.044223 0.249924 4 H -0.041707 0.000813 0.372818 0.529369 0.002725 -0.034932 5 O 0.249940 -0.034934 -0.044223 0.002725 8.165652 -0.040069 6 O -0.044222 0.002725 0.249924 -0.034932 -0.040069 8.165631 7 C -0.059904 0.006326 -0.059905 0.006326 0.263286 0.263320 8 H 0.005260 -0.000162 0.005256 -0.000162 -0.042527 -0.042528 9 H 0.005248 -0.000163 0.005251 -0.000162 -0.042454 -0.042456 7 8 9 1 C -0.059904 0.005260 0.005248 2 H 0.006326 -0.000162 -0.000163 3 C -0.059905 0.005256 0.005251 4 H 0.006326 -0.000162 -0.000162 5 O 0.263286 -0.042527 -0.042454 6 O 0.263320 -0.042528 -0.042456 7 C 4.648230 0.361994 0.362055 8 H 0.361994 0.639052 -0.072934 9 H 0.362055 -0.072934 0.638784 Mulliken charges: 1 1 C 0.061568 2 H 0.164907 3 C 0.061548 4 H 0.164912 5 O -0.477396 6 O -0.477394 7 C 0.208273 8 H 0.146751 9 H 0.146832 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226475 3 C 0.226460 5 O -0.477396 6 O -0.477394 7 C 0.501855 APT charges: 1 1 C 0.241020 2 H 0.082671 3 C 0.240934 4 H 0.082688 5 O -0.631728 6 O -0.631736 7 C 0.778160 8 H -0.081091 9 H -0.080917 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.323691 3 C 0.323622 5 O -0.631728 6 O -0.631736 7 C 0.616152 Electronic spatial extent (au): = 298.1002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5849 Y= 0.0000 Z= 0.0012 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1250 YY= -30.9153 ZZ= -29.4399 XY= 0.0003 XZ= 0.0008 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7018 YY= -3.0886 ZZ= -1.6132 XY= 0.0003 XZ= 0.0008 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5826 YYY= 0.0007 ZZZ= -0.0033 XYY= 6.3306 XXY= -0.0002 XXZ= -0.0012 XZZ= -3.4844 YZZ= -0.0002 YYZ= 0.0015 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5167 YYYY= -155.9852 ZZZZ= -33.6552 XXXY= 0.0000 XXXZ= 0.0066 YYYX= 0.0012 YYYZ= -0.0003 ZZZX= -0.0049 ZZZY= 0.0007 XXYY= -47.2363 XXZZ= -36.6948 YYZZ= -32.2129 XXYZ= -0.0014 YYXZ= -0.0007 ZZXY= -0.0001 N-N= 1.773465755358D+02 E-N=-9.797047791402D+02 KE= 2.647843133506D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176725 29.026851 2 O -19.176720 29.026964 3 O -10.293185 15.888617 4 O -10.234368 15.873613 5 O -10.233458 15.887531 6 O -1.107627 2.295342 7 O -1.013733 2.786321 8 O -0.770243 1.766523 9 O -0.649675 1.924988 10 O -0.614698 1.770097 11 O -0.538741 1.341622 12 O -0.501862 1.253868 13 O -0.451662 1.616611 14 O -0.443384 1.787931 15 O -0.389207 2.026137 16 O -0.357473 2.535425 17 O -0.353814 1.352002 18 O -0.347466 2.236407 19 O -0.191976 1.995306 20 V 0.042419 1.664940 21 V 0.112056 1.840107 22 V 0.118616 1.008536 23 V 0.129508 1.348530 24 V 0.143846 1.909493 25 V 0.165972 1.422624 26 V 0.167023 1.107925 27 V 0.190029 2.555733 28 V 0.327814 1.716732 29 V 0.391420 2.440685 30 V 0.483861 1.792972 31 V 0.518110 1.930685 32 V 0.526154 2.582190 33 V 0.546606 2.673572 34 V 0.585894 1.861140 35 V 0.605872 2.605329 36 V 0.622588 2.152747 37 V 0.670710 2.040775 38 V 0.730505 2.069407 39 V 0.813389 2.634999 40 V 0.813482 2.569698 41 V 0.829086 2.799634 42 V 0.868553 2.450711 43 V 0.899616 2.675311 44 V 0.970042 3.538361 45 V 1.000432 2.407174 46 V 1.032084 2.468175 47 V 1.058352 2.711880 48 V 1.064793 3.192330 49 V 1.137061 2.683802 50 V 1.212421 2.708585 51 V 1.344268 3.220560 52 V 1.389426 2.541259 53 V 1.401979 2.492498 54 V 1.456335 2.705911 55 V 1.511590 2.854728 56 V 1.575884 2.707609 57 V 1.694894 2.857712 58 V 1.704699 2.715779 59 V 1.892675 3.538108 60 V 1.908059 3.769509 61 V 1.935332 3.487318 62 V 1.973124 3.349178 63 V 1.981750 3.725556 64 V 2.041032 3.725992 65 V 2.185632 3.700322 66 V 2.202678 3.900776 67 V 2.212772 3.449376 68 V 2.219682 3.422878 69 V 2.368027 3.618269 70 V 2.426292 3.728120 71 V 2.547935 4.371568 72 V 2.550061 3.799377 73 V 2.673934 4.398910 74 V 2.730934 4.887175 75 V 2.736046 4.359430 76 V 2.857941 4.565464 77 V 2.906015 4.700551 78 V 3.104386 4.803465 79 V 3.928346 10.624486 80 V 4.016959 11.007294 81 V 4.148087 10.351245 82 V 4.294239 10.115830 83 V 4.342262 10.010256 Total kinetic energy from orbitals= 2.647843133506D+02 Exact polarizability: 40.348 0.000 37.588 0.001 -0.001 21.920 Approx polarizability: 51.772 0.001 68.671 0.003 0.000 30.047 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -110.4793 -15.4183 -1.5447 -0.0013 -0.0012 -0.0012 Low frequencies --- 10.4224 514.6141 712.6085 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.2548182 3.9425871 24.0012711 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -110.4655 514.6141 712.6085 Red. masses -- 2.7311 4.6903 1.1929 Frc consts -- 0.0196 0.7318 0.3569 IR Inten -- 9.3511 0.0000 55.1216 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.00 0.00 0.34 0.00 0.00 -0.09 2 1 0.00 0.00 0.20 0.00 0.00 0.58 0.00 0.00 0.70 3 6 0.00 0.00 0.10 0.00 0.00 -0.34 0.00 0.00 -0.09 4 1 0.00 0.00 0.20 0.00 0.00 -0.58 0.00 0.00 0.70 5 8 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 0.02 6 8 0.00 0.00 -0.19 0.00 0.00 0.19 0.00 0.00 0.02 7 6 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 0.02 8 1 0.40 0.00 0.48 0.00 -0.08 0.00 -0.02 0.00 0.01 9 1 -0.40 0.00 0.48 0.00 0.08 0.00 0.02 0.00 0.01 4 5 6 A A A Frequencies -- 726.1063 777.3114 888.3147 Red. masses -- 8.1049 1.2511 9.0507 Frc consts -- 2.5177 0.4454 4.2079 IR Inten -- 3.7429 0.0000 9.2194 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.02 0.00 0.00 0.00 -0.10 -0.22 0.34 0.00 2 1 -0.18 -0.35 0.00 0.00 0.00 0.70 -0.28 0.31 0.00 3 6 0.17 -0.02 0.00 0.00 0.00 0.10 0.22 0.34 0.00 4 1 -0.18 0.35 0.00 0.00 0.00 -0.70 0.28 0.30 0.00 5 8 -0.01 0.45 0.00 0.00 0.00 -0.01 -0.29 -0.16 0.00 6 8 -0.01 -0.45 0.00 0.00 0.00 0.01 0.29 -0.16 0.00 7 6 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 8 1 -0.31 0.00 -0.02 0.00 -0.01 0.00 0.00 0.05 0.00 9 1 -0.31 0.00 0.02 0.00 0.01 0.00 0.00 0.05 0.00 7 8 9 A A A Frequencies -- 943.5026 1014.5110 1018.8809 Red. masses -- 3.3715 5.5099 5.6540 Frc consts -- 1.7683 3.3412 3.4582 IR Inten -- 105.1333 11.5159 8.7433 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.00 0.34 -0.04 0.00 0.24 -0.01 0.00 2 1 -0.35 -0.35 0.00 0.49 0.12 0.00 0.30 0.03 0.00 3 6 0.06 -0.04 0.00 -0.35 -0.04 0.00 0.23 0.01 0.00 4 1 0.35 -0.35 0.00 -0.50 0.12 0.00 0.29 -0.03 0.00 5 8 0.01 0.20 0.00 -0.21 0.08 0.00 0.01 -0.16 0.00 6 8 -0.01 0.20 0.00 0.20 0.07 0.00 0.02 0.17 0.00 7 6 0.00 -0.31 0.00 0.01 -0.19 0.00 -0.49 0.00 0.00 8 1 0.00 -0.40 0.00 0.01 0.24 0.00 -0.46 0.00 0.01 9 1 0.00 -0.40 0.00 0.01 0.24 0.00 -0.46 0.00 -0.01 10 11 12 A A A Frequencies -- 1130.7491 1153.3990 1204.0796 Red. masses -- 1.7067 1.4907 1.0374 Frc consts -- 1.2857 1.1684 0.8861 IR Inten -- 34.9297 10.8208 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 1 0.36 0.58 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 3 6 -0.10 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 1 0.36 -0.58 0.00 0.00 0.00 0.02 0.00 0.00 0.01 5 8 0.09 0.05 0.00 0.00 0.00 0.06 0.00 0.00 -0.03 6 8 0.09 -0.05 0.00 0.00 0.00 0.06 0.00 0.00 0.03 7 6 -0.08 0.00 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 8 1 -0.07 0.00 0.01 0.65 0.00 0.25 0.00 0.71 0.00 9 1 -0.07 0.00 -0.01 -0.65 0.00 0.25 0.00 -0.71 0.00 13 14 15 A A A Frequencies -- 1212.9402 1312.9099 1471.5175 Red. masses -- 2.4572 1.2790 1.3740 Frc consts -- 2.1300 1.2989 1.7530 IR Inten -- 184.7048 2.1017 9.0089 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.01 0.00 -0.08 -0.06 0.00 -0.06 -0.04 0.00 2 1 -0.51 -0.42 0.00 0.41 0.47 0.00 0.12 0.17 0.00 3 6 -0.12 0.01 0.00 0.08 -0.06 0.00 0.06 -0.04 0.00 4 1 -0.51 0.42 0.00 -0.41 0.47 0.00 -0.12 0.17 0.00 5 8 0.18 -0.02 0.00 -0.02 0.03 0.00 0.05 0.02 0.00 6 8 0.18 0.02 0.00 0.02 0.03 0.00 -0.05 0.02 0.00 7 6 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 8 1 -0.08 0.00 0.02 0.00 -0.31 0.00 0.00 0.67 0.00 9 1 -0.08 0.00 -0.02 0.00 -0.31 0.00 0.00 0.66 0.00 16 17 18 A A A Frequencies -- 1580.4862 1710.9956 3015.4317 Red. masses -- 1.1006 5.9098 1.0529 Frc consts -- 1.6198 10.1935 5.6408 IR Inten -- 9.6753 33.6421 103.5424 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.07 0.46 0.00 0.00 0.00 0.00 2 1 -0.01 0.00 0.00 -0.52 -0.04 0.00 -0.01 0.00 0.00 3 6 -0.01 0.00 0.00 0.07 -0.46 0.00 0.00 0.00 0.00 4 1 -0.01 0.00 0.00 -0.52 0.04 0.00 -0.01 0.00 0.00 5 8 0.01 -0.01 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 6 8 0.01 0.01 0.00 -0.03 0.04 0.00 0.00 0.00 0.00 7 6 0.09 0.00 0.00 0.03 0.00 0.00 0.06 0.00 0.00 8 1 -0.57 0.00 -0.42 0.03 0.00 -0.01 -0.38 0.00 0.60 9 1 -0.57 0.00 0.42 0.03 0.00 0.01 -0.38 0.00 -0.59 19 20 21 A A A Frequencies -- 3051.9184 3302.3190 3327.8317 Red. masses -- 1.1202 1.0884 1.1131 Frc consts -- 6.1473 6.9933 7.2632 IR Inten -- 82.5839 1.6364 1.4178 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 1 0.00 0.00 0.00 -0.52 0.48 0.00 0.51 -0.48 0.00 3 6 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.05 -0.05 0.00 4 1 0.00 0.00 0.00 0.52 0.48 0.00 0.51 0.48 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.40 0.00 -0.58 0.00 0.00 0.00 0.00 0.00 0.01 9 1 -0.40 0.00 -0.58 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 202.83588 210.56981 401.69762 X -0.00016 1.00000 -0.00008 Y 1.00000 0.00016 0.00000 Z 0.00000 0.00008 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42701 0.41133 0.21562 Rotational constants (GHZ): 8.89754 8.57075 4.49279 1 imaginary frequencies ignored. Zero-point vibrational energy 179861.1 (Joules/Mol) 42.98783 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 740.41 1025.28 1044.70 1118.38 1278.09 (Kelvin) 1357.49 1459.65 1465.94 1626.89 1659.48 1732.40 1745.15 1888.98 2117.18 2273.96 2461.74 4338.53 4391.02 4751.29 4788.00 Zero-point correction= 0.068505 (Hartree/Particle) Thermal correction to Energy= 0.072115 Thermal correction to Enthalpy= 0.073059 Thermal correction to Gibbs Free Energy= 0.042086 Sum of electronic and zero-point Energies= -267.041713 Sum of electronic and thermal Energies= -267.038104 Sum of electronic and thermal Enthalpies= -267.037160 Sum of electronic and thermal Free Energies= -267.068132 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.253 12.339 65.187 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.354 Vibrational 43.475 6.377 2.093 Vibration 1 0.870 1.218 0.623 Q Log10(Q) Ln(Q) Total Bot 0.438176D-19 -19.358352 -44.574252 Total V=0 0.141877D+13 12.151911 27.980810 Vib (Bot) 0.388988D-31 -31.410063 -72.324344 Vib (Bot) 1 0.315206D+00 -0.501405 -1.154528 Vib (V=0) 0.125950D+01 0.100200 0.230719 Vib (V=0) 1 0.109106D+01 0.037850 0.087152 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.468885D+05 4.671066 10.755528 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120630 -0.000015953 -0.000004460 2 1 -0.000016510 0.000046955 0.000005760 3 6 -0.000080368 0.000019244 0.000001094 4 1 -0.000020264 -0.000050146 -0.000006086 5 8 -0.000166910 0.000169430 -0.000000551 6 8 -0.000191026 -0.000153858 0.000008158 7 6 0.000696356 -0.000022326 -0.000001123 8 1 -0.000050442 0.000004843 -0.000033636 9 1 -0.000050206 0.000001811 0.000030844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000696356 RMS 0.000153540 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000367838 RMS 0.000102809 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00139 0.01119 0.02165 0.03452 0.08517 Eigenvalues --- 0.09265 0.10397 0.10545 0.11525 0.12168 Eigenvalues --- 0.20551 0.26112 0.26610 0.29717 0.31850 Eigenvalues --- 0.34472 0.38260 0.38530 0.39285 0.42939 Eigenvalues --- 0.59311 Eigenvalue 1 is -1.39D-03 should be greater than 0.000000 Eigenvector: D12 D9 D13 D10 D14 1 -0.36934 0.36932 -0.36922 0.36919 -0.36914 D11 D7 D6 D8 D5 1 0.36911 0.23246 -0.23241 0.18191 -0.18187 Angle between quadratic step and forces= 54.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00050923 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03765 -0.00002 0.00000 -0.00006 -0.00006 2.03759 R2 2.51070 -0.00014 0.00000 -0.00016 -0.00016 2.51054 R3 2.62201 0.00008 0.00000 0.00002 0.00002 2.62203 R4 2.03764 -0.00002 0.00000 -0.00005 -0.00005 2.03759 R5 2.62211 0.00006 0.00000 -0.00008 -0.00008 2.62203 R6 2.70381 0.00012 0.00000 0.00041 0.00041 2.70421 R7 2.70368 0.00014 0.00000 0.00053 0.00053 2.70421 R8 2.07709 0.00000 0.00000 -0.00006 -0.00006 2.07704 R9 2.07703 0.00000 0.00000 -0.00013 -0.00013 2.07691 A1 2.31399 -0.00001 0.00000 -0.00013 -0.00013 2.31386 A2 2.03540 0.00008 0.00000 0.00035 0.00035 2.03575 A3 1.93380 -0.00006 0.00000 -0.00023 -0.00023 1.93357 A4 2.31410 -0.00003 0.00000 -0.00024 -0.00024 2.31386 A5 1.93372 -0.00005 0.00000 -0.00015 -0.00015 1.93357 A6 2.03537 0.00008 0.00000 0.00039 0.00039 2.03575 A7 1.83682 0.00024 0.00000 0.00079 0.00079 1.83760 A8 1.83685 0.00024 0.00000 0.00075 0.00075 1.83760 A9 1.88359 -0.00037 0.00000 -0.00117 -0.00117 1.88243 A10 1.91377 0.00008 0.00000 0.00008 0.00008 1.91384 A11 1.91378 0.00008 0.00000 0.00006 0.00006 1.91384 A12 1.91386 0.00007 0.00000 -0.00002 -0.00002 1.91384 A13 1.91385 0.00008 0.00000 -0.00001 -0.00001 1.91384 A14 1.92451 0.00005 0.00000 0.00102 0.00102 1.92553 D1 0.00036 0.00000 0.00000 -0.00036 -0.00036 0.00000 D2 -3.14155 0.00000 0.00000 -0.00037 -0.00037 3.14127 D3 -3.14123 0.00000 0.00000 -0.00004 -0.00004 -3.14127 D4 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D5 3.14095 0.00000 0.00000 -0.00031 -0.00031 3.14064 D6 -0.00065 0.00000 0.00000 -0.00057 -0.00057 -0.00122 D7 0.00058 0.00000 0.00000 0.00065 0.00065 0.00122 D8 -3.14128 0.00000 0.00000 0.00064 0.00064 -3.14064 D9 0.00099 0.00000 0.00000 0.00095 0.00095 0.00194 D10 -2.08291 0.00008 0.00000 0.00163 0.00163 -2.08128 D11 2.08488 -0.00008 0.00000 0.00028 0.00028 2.08517 D12 -0.00096 0.00000 0.00000 -0.00098 -0.00098 -0.00194 D13 2.08288 -0.00008 0.00000 -0.00159 -0.00159 2.08128 D14 -2.08481 0.00008 0.00000 -0.00035 -0.00035 -2.08517 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.001351 0.001800 YES RMS Displacement 0.000509 0.001200 YES Predicted change in Energy=-6.717161D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0783 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3286 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.3875 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.0783 -DE/DX = 0.0 ! ! R5 R(3,6) 1.3876 -DE/DX = 0.0001 ! ! R6 R(5,7) 1.4308 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.4307 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.0992 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0991 -DE/DX = 0.0 ! ! A1 A(2,1,3) 132.5817 -DE/DX = 0.0 ! ! A2 A(2,1,5) 116.6198 -DE/DX = 0.0001 ! ! A3 A(3,1,5) 110.7984 -DE/DX = -0.0001 ! ! A4 A(1,3,4) 132.5884 -DE/DX = 0.0 ! ! A5 A(1,3,6) 110.7937 -DE/DX = -0.0001 ! ! A6 A(4,3,6) 116.6178 -DE/DX = 0.0001 ! ! A7 A(1,5,7) 105.2418 -DE/DX = 0.0002 ! ! A8 A(3,6,7) 105.2439 -DE/DX = 0.0002 ! ! A9 A(5,7,6) 107.922 -DE/DX = -0.0004 ! ! A10 A(5,7,8) 109.6508 -DE/DX = 0.0001 ! ! A11 A(5,7,9) 109.6518 -DE/DX = 0.0001 ! ! A12 A(6,7,8) 109.6563 -DE/DX = 0.0001 ! ! A13 A(6,7,9) 109.6558 -DE/DX = 0.0001 ! ! A14 A(8,7,9) 110.2665 -DE/DX = 0.0001 ! ! D1 D(2,1,3,4) 0.0204 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) 180.0024 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -179.9793 -DE/DX = 0.0 ! ! D4 D(5,1,3,6) 0.0028 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) 179.963 -DE/DX = 0.0 ! ! D6 D(3,1,5,7) -0.0373 -DE/DX = 0.0 ! ! D7 D(1,3,6,7) 0.033 -DE/DX = 0.0 ! ! D8 D(4,3,6,7) -179.9818 -DE/DX = 0.0 ! ! D9 D(1,5,7,6) 0.0566 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) -119.342 -DE/DX = 0.0001 ! ! D11 D(1,5,7,9) 119.455 -DE/DX = -0.0001 ! ! D12 D(3,6,7,5) -0.055 -DE/DX = 0.0 ! ! D13 D(3,6,7,8) 119.34 -DE/DX = -0.0001 ! ! 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Job cpu time: 0 days 0 hours 1 minutes 10.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 16:14:06 2017.