Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10332. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\dioxole_llt15_q2_freq_631G_re do.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=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; 1/11=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.18357 -0.00019 0.00001 H -1.76032 -0.00002 0.93366 H -1.3893 -0.00018 -1.07796 O -0.3075 -1.1666 0.00005 O -0.3076 1.16667 -0.00002 C 1.00561 -0.67259 -0.00001 H 1.5716 -1.45002 0.46563 C 1.00527 0.67281 -0.00002 H 1.41836 1.44932 -0.60649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0974 estimate D2E/DX2 ! ! R2 R(1,3) 1.0974 estimate D2E/DX2 ! ! R3 R(1,4) 1.4588 estimate D2E/DX2 ! ! R4 R(1,5) 1.4591 estimate D2E/DX2 ! ! R5 R(4,6) 1.403 estimate D2E/DX2 ! ! R6 R(5,8) 1.4027 estimate D2E/DX2 ! ! R7 R(6,7) 1.0684 estimate D2E/DX2 ! ! R8 R(6,8) 1.3454 estimate D2E/DX2 ! ! R9 R(8,9) 1.0684 estimate D2E/DX2 ! ! A1 A(2,1,3) 137.49 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.4044 estimate D2E/DX2 ! ! A3 A(2,1,5) 108.3855 estimate D2E/DX2 ! ! A4 A(3,1,4) 96.4666 estimate D2E/DX2 ! ! A5 A(3,1,5) 96.4602 estimate D2E/DX2 ! ! A6 A(4,1,5) 106.1946 estimate D2E/DX2 ! ! A7 A(1,4,6) 106.2925 estimate D2E/DX2 ! ! A8 A(1,5,8) 106.2813 estimate D2E/DX2 ! ! A9 A(4,6,7) 103.8609 estimate D2E/DX2 ! ! A10 A(4,6,8) 110.6026 estimate D2E/DX2 ! ! A11 A(7,6,8) 136.7006 estimate D2E/DX2 ! ! A12 A(5,8,6) 110.6291 estimate D2E/DX2 ! ! A13 A(5,8,9) 96.0848 estimate D2E/DX2 ! ! A14 A(6,8,9) 136.6124 estimate D2E/DX2 ! ! D1 D(2,1,4,6) -116.2835 estimate D2E/DX2 ! ! D2 D(3,1,4,6) 98.6732 estimate D2E/DX2 ! ! D3 D(5,1,4,6) -0.0018 estimate D2E/DX2 ! ! D4 D(2,1,5,8) 116.295 estimate D2E/DX2 ! ! D5 D(3,1,5,8) -98.6791 estimate D2E/DX2 ! ! D6 D(4,1,5,8) 0.0007 estimate D2E/DX2 ! ! D7 D(1,4,6,7) 153.3299 estimate D2E/DX2 ! ! D8 D(1,4,6,8) 0.0024 estimate D2E/DX2 ! ! D9 D(1,5,8,6) 0.0008 estimate D2E/DX2 ! ! D10 D(1,5,8,9) 145.1901 estimate D2E/DX2 ! ! D11 D(4,6,8,5) -0.0021 estimate D2E/DX2 ! ! D12 D(4,6,8,9) -124.2756 estimate D2E/DX2 ! ! D13 D(7,6,8,5) -140.5465 estimate D2E/DX2 ! ! D14 D(7,6,8,9) 95.18 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 47 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.183569 -0.000194 0.000007 2 1 0 -1.760318 -0.000021 0.933660 3 1 0 -1.389300 -0.000176 -1.077964 4 8 0 -0.307499 -1.166602 0.000046 5 8 0 -0.307601 1.166665 -0.000024 6 6 0 1.005615 -0.672586 -0.000006 7 1 0 1.571596 -1.450024 0.465627 8 6 0 1.005272 0.672809 -0.000019 9 1 0 1.418363 1.449316 -0.606487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097428 0.000000 3 H 1.097427 2.045553 0.000000 4 O 1.458769 2.084042 1.921705 0.000000 5 O 1.459068 2.084061 1.921860 2.333267 0.000000 6 C 2.290117 2.995741 2.711042 1.402968 2.259951 7 H 3.147974 3.663770 3.640279 1.956550 3.255038 8 C 2.289969 2.995487 2.710876 2.259823 1.402686 9 H 3.039567 3.817937 3.194729 3.192101 1.851119 6 7 8 9 6 C 0.000000 7 H 1.068437 0.000000 8 C 1.345395 2.245878 0.000000 9 H 2.245139 3.095009 1.068368 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 0.900067 -0.763873 0.004185 2 1 0 1.314608 -1.180995 -0.922374 3 1 0 1.086401 -0.845751 1.082574 4 8 0 -0.521808 -1.085359 0.058269 5 8 0 0.985917 0.690914 -0.067256 6 6 0 -1.204137 0.139870 0.018744 7 1 0 -2.150867 -0.108100 -0.409940 8 6 0 -0.334545 1.163909 -0.053660 9 1 0 -0.131332 2.050971 0.506016 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9817622 8.2468815 4.4976991 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.700880713770 -1.443511305019 0.007909363704 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 1.700880713770 -1.443511305019 0.007909363704 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 1.700880713770 -1.443511305019 0.007909363704 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.700880713770 -1.443511305019 0.007909363704 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 2.484248831329 -2.231757280444 -1.743034730159 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 2.484248831329 -2.231757280444 -1.743034730159 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 2.053000362322 -1.598237949220 2.045768957259 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 2.053000362322 -1.598237949220 2.045768957259 0.1612777588D+00 0.1000000000D+01 Atom O4 Shell 9 S 6 bf 20 - 20 -0.986073522301 -2.051030740993 0.110112451372 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O4 Shell 10 SP 3 bf 21 - 24 -0.986073522301 -2.051030740993 0.110112451372 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O4 Shell 11 SP 1 bf 25 - 28 -0.986073522301 -2.051030740993 0.110112451372 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 12 D 1 bf 29 - 34 -0.986073522301 -2.051030740993 0.110112451372 0.8000000000D+00 0.1000000000D+01 Atom O5 Shell 13 S 6 bf 35 - 35 1.863113339291 1.305638109483 -0.127094855676 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 1.863113339291 1.305638109483 -0.127094855676 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 1.863113339291 1.305638109483 -0.127094855676 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 16 D 1 bf 44 - 49 1.863113339291 1.305638109483 -0.127094855676 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 17 S 6 bf 50 - 50 -2.275488303801 0.264315831439 0.035420939644 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 C6 Shell 18 SP 3 bf 51 - 54 -2.275488303801 0.264315831439 0.035420939644 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 C6 Shell 19 SP 1 bf 55 - 58 -2.275488303801 0.264315831439 0.035420939644 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 20 D 1 bf 59 - 64 -2.275488303801 0.264315831439 0.035420939644 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -4.064550194900 -0.204279054230 -0.774673410025 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -4.064550194900 -0.204279054230 -0.774673410025 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 23 S 6 bf 67 - 67 -0.632198364631 2.199469194907 -0.101402494206 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 C8 Shell 24 SP 3 bf 68 - 71 -0.632198364631 2.199469194907 -0.101402494206 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 C8 Shell 25 SP 1 bf 72 - 75 -0.632198364631 2.199469194907 -0.101402494206 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 26 D 1 bf 76 - 81 -0.632198364631 2.199469194907 -0.101402494206 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -0.248181806708 3.875773008015 0.956231562502 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 -0.248181806708 3.875773008015 0.956231562502 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 176.4688372166 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 3.61D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.046813983 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0084 ********************************************************************** 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 -- -19.17019 -19.16725 -10.29286 -10.24054 -10.23481 Alpha occ. eigenvalues -- -1.09394 -1.00280 -0.76959 -0.64316 -0.61898 Alpha occ. eigenvalues -- -0.52959 -0.52008 -0.44281 -0.41676 -0.38854 Alpha occ. eigenvalues -- -0.34941 -0.34254 -0.33648 -0.19278 Alpha virt. eigenvalues -- -0.01321 0.07982 0.11677 0.12147 0.14354 Alpha virt. eigenvalues -- 0.15885 0.18108 0.18545 0.33553 0.35995 Alpha virt. eigenvalues -- 0.47501 0.51859 0.52155 0.56065 0.57720 Alpha virt. eigenvalues -- 0.59859 0.60726 0.62374 0.77956 0.81028 Alpha virt. eigenvalues -- 0.83583 0.86633 0.87598 0.89919 0.91948 Alpha virt. eigenvalues -- 0.98060 1.02348 1.03367 1.10573 1.13044 Alpha virt. eigenvalues -- 1.19170 1.30743 1.37906 1.41044 1.46632 Alpha virt. eigenvalues -- 1.55285 1.65712 1.70584 1.72405 1.79970 Alpha virt. eigenvalues -- 1.90829 1.92227 1.94027 1.97132 2.06841 Alpha virt. eigenvalues -- 2.14147 2.15614 2.22442 2.27368 2.39591 Alpha virt. eigenvalues -- 2.44003 2.54221 2.61903 2.64884 2.69215 Alpha virt. eigenvalues -- 2.71667 2.82919 2.83507 3.05575 3.92990 Alpha virt. eigenvalues -- 3.93380 4.14712 4.30086 4.34491 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17019 -19.16725 -10.29286 -10.24054 -10.23481 1 1 C 1S 0.00002 0.00002 0.99308 0.00001 0.00000 2 2S 0.00018 0.00018 0.04885 -0.00048 -0.00045 3 2PX -0.00033 0.00005 -0.00077 -0.00006 -0.00008 4 2PY -0.00011 0.00034 0.00062 0.00009 0.00001 5 2PZ 0.00001 -0.00002 -0.00001 0.00001 -0.00005 6 3S -0.00192 -0.00192 -0.01534 0.00240 0.00218 7 3PX 0.00100 0.00000 0.00170 -0.00089 -0.00117 8 3PY 0.00017 -0.00101 -0.00153 0.00109 0.00069 9 3PZ -0.00005 0.00003 -0.00106 0.00011 0.00054 10 4XX 0.00037 0.00007 -0.00886 0.00012 0.00007 11 4YY 0.00009 0.00039 -0.00887 0.00006 0.00008 12 4ZZ 0.00003 0.00003 -0.00863 -0.00009 -0.00008 13 4XY 0.00010 0.00004 -0.00002 -0.00009 -0.00008 14 4XZ 0.00000 0.00001 -0.00007 -0.00001 -0.00001 15 4YZ -0.00002 -0.00004 0.00008 -0.00001 -0.00001 16 2 H 1S 0.00011 0.00011 -0.00032 -0.00010 -0.00005 17 2S 0.00001 0.00000 0.00206 0.00007 0.00029 18 3 H 1S 0.00009 0.00009 0.00006 -0.00022 -0.00026 19 2S 0.00002 0.00003 0.00328 -0.00005 -0.00022 20 4 O 1S 0.99273 0.00046 -0.00012 -0.00001 0.00007 21 2S 0.02581 0.00005 -0.00029 0.00031 0.00023 22 2PX 0.00036 0.00000 -0.00008 0.00005 0.00007 23 2PY 0.00080 -0.00002 0.00003 0.00000 0.00003 24 2PZ -0.00009 0.00001 0.00001 0.00001 0.00001 25 3S 0.01269 -0.00007 0.00290 -0.00048 -0.00179 26 3PX 0.00005 0.00015 0.00074 -0.00017 -0.00078 27 3PY 0.00048 0.00005 -0.00017 -0.00086 -0.00017 28 3PZ -0.00002 -0.00003 0.00000 -0.00009 -0.00014 29 4XX -0.00819 -0.00002 -0.00066 -0.00010 0.00012 30 4YY -0.00819 -0.00004 -0.00028 -0.00041 0.00035 31 4ZZ -0.00811 0.00003 -0.00011 0.00039 0.00013 32 4XY -0.00001 -0.00001 -0.00013 0.00031 -0.00008 33 4XZ 0.00001 0.00001 0.00005 -0.00002 -0.00001 34 4YZ 0.00001 0.00000 0.00000 0.00001 -0.00003 35 5 O 1S -0.00045 0.99273 -0.00013 0.00006 -0.00003 36 2S 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-0.00109 -0.00022 -0.00014 0.00002 -0.00007 68 2S 0.01366 0.00464 0.00144 -0.00071 0.00080 69 2PX -0.00104 0.01307 0.00031 -0.00070 0.00039 70 2PY 0.00214 -0.00010 -0.00065 0.00094 -0.00160 71 2PZ -0.00130 -0.00035 0.04771 0.00002 -0.00002 72 3S 0.00699 -0.00131 0.00020 -0.00216 0.00210 73 3PX -0.00086 0.00226 0.00009 -0.00069 0.00074 74 3PY -0.00757 0.00039 -0.00175 0.00063 -0.00096 75 3PZ -0.00137 -0.00030 0.07643 0.00004 -0.00007 76 4XX -0.00085 0.00004 -0.00007 0.00007 -0.00033 77 4YY 0.00095 -0.00040 0.00005 -0.00006 0.00010 78 4ZZ -0.00067 -0.00031 -0.00004 -0.00001 0.00002 79 4XY -0.00003 0.00002 0.00001 -0.00009 0.00008 80 4XZ 0.00001 0.00000 0.00124 0.00000 0.00000 81 4YZ -0.00002 0.00000 0.00095 0.00001 -0.00001 82 9 H 1S -0.00080 -0.00303 0.00032 -0.00001 0.00005 83 2S -0.00130 -0.00566 0.00020 -0.00011 0.00053 61 62 63 64 65 61 4ZZ 0.00104 62 4XY 0.00000 0.00250 63 4XZ 0.00000 0.00000 0.00115 64 4YZ 0.00000 0.00000 0.00000 0.00191 65 7 H 1S -0.00025 0.00087 0.00235 0.00013 0.21437 66 2S 0.00063 0.00013 0.00039 0.00001 0.09782 67 8 C 1S 0.00000 -0.00023 -0.00001 -0.00001 0.00000 68 2S -0.00041 0.00213 0.00006 0.00008 -0.00017 69 2PX -0.00039 0.00076 0.00002 0.00008 -0.00029 70 2PY -0.00071 0.00231 0.00007 0.00000 -0.00023 71 2PZ 0.00001 0.00003 0.00104 0.00248 0.00003 72 3S -0.00074 0.00072 0.00002 0.00002 -0.00347 73 3PX -0.00003 -0.00008 0.00000 0.00001 -0.00245 74 3PY -0.00077 0.00002 -0.00001 0.00000 -0.00142 75 3PZ -0.00004 0.00002 0.00053 0.00160 0.00019 76 4XX 0.00002 0.00008 0.00000 0.00000 0.00005 77 4YY -0.00003 -0.00017 0.00001 0.00000 -0.00001 78 4ZZ 0.00002 -0.00006 0.00000 0.00000 0.00000 79 4XY -0.00005 0.00002 0.00000 0.00000 -0.00001 80 4XZ 0.00000 0.00000 0.00000 0.00009 0.00001 81 4YZ 0.00000 0.00001 0.00005 0.00002 0.00000 82 9 H 1S 0.00000 -0.00002 0.00000 0.00001 0.00000 83 2S 0.00005 -0.00023 0.00001 0.00006 0.00004 66 67 68 69 70 66 2S 0.11723 67 8 C 1S 0.00021 2.05366 68 2S -0.00336 -0.01539 0.34695 69 2PX -0.00457 0.00000 0.00000 0.33081 70 2PY -0.00278 0.00000 0.00000 0.00000 0.42766 71 2PZ 0.00024 0.00000 0.00000 0.00000 0.00000 72 3S -0.01164 -0.02842 0.21437 0.00000 0.00000 73 3PX -0.00483 0.00000 0.00000 0.03974 0.00000 74 3PY -0.00379 0.00000 0.00000 0.00000 0.08230 75 3PZ 0.00071 0.00000 0.00000 0.00000 0.00000 76 4XX 0.00062 -0.00114 -0.00588 0.00000 0.00000 77 4YY -0.00021 -0.00158 0.00225 0.00000 0.00000 78 4ZZ 0.00005 -0.00101 -0.00949 0.00000 0.00000 79 4XY -0.00020 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00004 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00002 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00005 -0.00245 0.03890 0.00138 0.07792 83 2S 0.00060 -0.00175 0.02259 0.00026 0.04477 71 72 73 74 75 71 2PZ 0.39243 72 3S 0.00000 0.24791 73 3PX 0.00000 0.00000 0.02992 74 3PY 0.00000 0.00000 0.00000 0.07800 75 3PZ 0.14214 0.00000 0.00000 0.00000 0.16830 76 4XX 0.00000 -0.00675 0.00000 0.00000 0.00000 77 4YY 0.00000 0.00288 0.00000 0.00000 0.00000 78 4ZZ 0.00000 -0.00427 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.02025 0.04988 -0.00183 0.03162 0.00764 83 2S 0.00880 0.03615 -0.00139 0.02944 0.00411 76 77 78 79 80 76 4XX 0.00310 77 4YY -0.00044 0.00122 78 4ZZ -0.00012 0.00012 0.00105 79 4XY 0.00000 0.00000 0.00000 0.00209 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00192 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S -0.00163 0.00266 0.00040 0.00049 0.00014 83 2S -0.00363 0.00264 0.00146 0.00008 0.00001 81 82 83 81 4YZ 0.00150 82 9 H 1S 0.00342 0.21369 83 2S 0.00058 0.09764 0.11652 Gross orbital populations: 1 1 1 C 1S 1.99208 2 2S 0.71784 3 2PX 0.58449 4 2PY 0.57422 5 2PZ 0.79790 6 3S 0.48301 7 3PX 0.15221 8 3PY 0.14391 9 3PZ 0.29477 10 4XX 0.00249 11 4YY 0.00371 12 4ZZ 0.02320 13 4XY 0.01300 14 4XZ 0.01270 15 4YZ 0.01206 16 2 H 1S 0.53060 17 2S 0.29246 18 3 H 1S 0.53116 19 2S 0.29773 20 4 O 1S 1.99246 21 2S 0.90620 22 2PX 0.82408 23 2PY 0.93939 24 2PZ 1.12982 25 3S 1.00817 26 3PX 0.41835 27 3PY 0.55180 28 3PZ 0.70277 29 4XX 0.01153 30 4YY 0.00082 31 4ZZ -0.01537 32 4XY 0.00765 33 4XZ 0.00332 34 4YZ 0.00457 35 5 O 1S 1.99247 36 2S 0.90657 37 2PX 0.91527 38 2PY 0.84366 39 2PZ 1.13283 40 3S 1.01249 41 3PX 0.52659 42 3PY 0.44519 43 3PZ 0.70612 44 4XX 0.00295 45 4YY 0.01058 46 4ZZ -0.01573 47 4XY 0.00604 48 4XZ 0.00465 49 4YZ 0.00322 50 6 C 1S 1.99181 51 2S 0.72338 52 2PX 0.73046 53 2PY 0.63656 54 2PZ 0.63649 55 3S 0.47634 56 3PX 0.19434 57 3PY 0.10015 58 3PZ 0.42793 59 4XX 0.01233 60 4YY 0.00300 61 4ZZ -0.02254 62 4XY 0.01956 63 4XZ 0.00723 64 4YZ 0.01388 65 7 H 1S 0.52689 66 2S 0.30048 67 8 C 1S 1.99186 68 2S 0.72328 69 2PX 0.60711 70 2PY 0.74713 71 2PZ 0.65048 72 3S 0.47744 73 3PX 0.08435 74 3PY 0.21531 75 3PZ 0.42845 76 4XX 0.00367 77 4YY 0.00998 78 4ZZ -0.01911 79 4XY 0.01664 80 4XZ 0.01391 81 4YZ 0.00907 82 9 H 1S 0.52308 83 2S 0.30104 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.731885 0.355393 0.377761 0.219414 0.218628 -0.052793 2 H 0.355393 0.571768 -0.033182 -0.038868 -0.041166 0.005729 3 H 0.377761 -0.033182 0.591784 -0.064670 -0.060215 0.007033 4 O 0.219414 -0.038868 -0.064670 8.247964 -0.033010 0.261380 5 O 0.218628 -0.041166 -0.060215 -0.033010 8.272398 -0.060489 6 C -0.052793 0.005729 0.007033 0.261380 -0.060489 4.870747 7 H 0.008062 -0.000046 -0.000665 -0.044048 0.002433 0.370990 8 C -0.060326 0.003806 0.011500 -0.065102 0.246263 0.582631 9 H 0.009571 -0.000377 -0.000453 0.002493 -0.051932 -0.034294 7 8 9 1 C 0.008062 -0.060326 0.009571 2 H -0.000046 0.003806 -0.000377 3 H -0.000665 0.011500 -0.000453 4 O -0.044048 -0.065102 0.002493 5 O 0.002433 0.246263 -0.051932 6 C 0.370990 0.582631 -0.034294 7 H 0.527246 -0.037284 0.000681 8 C -0.037284 4.905148 0.372933 9 H 0.000681 0.372933 0.525496 Mulliken charges: 1 1 C 0.192404 2 H 0.176943 3 H 0.171106 4 O -0.485554 5 O -0.492911 6 C 0.049067 7 H 0.172631 8 C 0.040432 9 H 0.175882 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.540453 4 O -0.485554 5 O -0.492911 6 C 0.221698 8 C 0.216313 Electronic spatial extent (au): = 297.2237 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1128 Y= -0.0439 Z= 0.0475 Tot= 0.1301 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.4391 YY= -29.0095 ZZ= -28.3058 XY= -2.8989 XZ= 0.7040 YZ= 1.6973 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8124 YY= -0.7580 ZZ= -0.0543 XY= -2.8989 XZ= 0.7040 YZ= 1.6973 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.9133 YYY= 3.6479 ZZZ= 0.4032 XYY= 3.1065 XXY= -4.4328 XXZ= -2.5666 XZZ= 2.9035 YZZ= -2.3220 YYZ= 1.7867 XYZ= 0.4432 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -157.8766 YYYY= -159.2236 ZZZZ= -35.2486 XXXY= 4.2761 XXXZ= 3.5273 YYYX= 2.6704 YYYZ= 6.6082 ZZZX= 0.2179 ZZZY= 1.3550 XXYY= -58.0438 XXZZ= -33.6328 YYZZ= -32.8730 XXYZ= 1.7058 YYXZ= -1.1476 ZZXY= 0.7306 N-N= 1.764688372166D+02 E-N=-9.780685510733D+02 KE= 2.648290498691D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170192 29.027386 2 O -19.167249 29.027226 3 O -10.292855 15.889292 4 O -10.240539 15.880871 5 O -10.234811 15.882622 6 O -1.093936 2.266645 7 O -1.002802 2.758574 8 O -0.769593 1.752937 9 O -0.643162 2.010314 10 O -0.618981 1.715827 11 O -0.529593 1.200038 12 O -0.520084 1.214363 13 O -0.442807 1.596841 14 O -0.416764 2.081532 15 O -0.388536 1.790204 16 O -0.349405 2.512498 17 O -0.342539 1.583964 18 O -0.336483 2.172345 19 O -0.192780 2.051046 20 V -0.013209 1.589201 21 V 0.079817 1.071095 22 V 0.116766 1.972999 23 V 0.121466 1.880830 24 V 0.143540 1.294991 25 V 0.158854 1.406746 26 V 0.181076 1.370804 27 V 0.185451 2.038020 28 V 0.335531 1.863424 29 V 0.359948 2.208005 30 V 0.475008 1.949805 31 V 0.518590 2.233804 32 V 0.521553 2.321691 33 V 0.560654 2.334440 34 V 0.577204 2.103888 35 V 0.598591 2.218466 36 V 0.607256 2.262699 37 V 0.623738 1.894983 38 V 0.779563 2.366473 39 V 0.810284 2.672452 40 V 0.835826 2.762471 41 V 0.866330 2.615804 42 V 0.875980 2.461033 43 V 0.899191 2.907806 44 V 0.919480 2.847793 45 V 0.980602 3.212653 46 V 1.023475 2.413086 47 V 1.033671 2.855652 48 V 1.105728 2.729793 49 V 1.130436 2.911600 50 V 1.191697 2.754295 51 V 1.307425 3.236831 52 V 1.379058 2.554451 53 V 1.410443 2.507505 54 V 1.466323 2.599641 55 V 1.552845 2.852924 56 V 1.657117 2.836035 57 V 1.705844 2.877188 58 V 1.724050 2.849678 59 V 1.799703 3.147206 60 V 1.908287 3.442295 61 V 1.922270 3.790021 62 V 1.940274 3.468344 63 V 1.971319 3.454578 64 V 2.068414 3.566852 65 V 2.141470 3.696310 66 V 2.156140 3.790775 67 V 2.224420 3.481617 68 V 2.273680 3.516806 69 V 2.395907 3.781125 70 V 2.440026 3.708023 71 V 2.542206 4.228294 72 V 2.619032 4.022894 73 V 2.648837 4.607491 74 V 2.692151 4.479586 75 V 2.716675 4.279734 76 V 2.829192 4.592755 77 V 2.835069 4.487562 78 V 3.055747 4.841391 79 V 3.929898 10.746558 80 V 3.933796 10.617934 81 V 4.147124 10.265286 82 V 4.300855 10.357699 83 V 4.344909 10.018844 Total kinetic energy from orbitals= 2.648290498691D+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 0.057250749 0.001892703 -0.029318591 2 1 -0.016974865 -0.000013295 -0.017884925 3 1 -0.050715592 -0.000424953 0.012305678 4 8 0.001868972 0.009995710 0.025772534 5 8 -0.012452436 -0.016735882 0.017610038 6 6 -0.025353085 -0.012012795 0.015932541 7 1 0.028166654 -0.000930250 -0.012355051 8 6 -0.026398550 0.015421446 -0.023323278 9 1 0.044608153 0.002807316 0.011261054 ------------------------------------------------------------------- Cartesian Forces: Max 0.057250749 RMS 0.023235087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039000739 RMS 0.014215018 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 --- 0.01065 0.02194 0.03286 0.03971 0.08217 Eigenvalues --- 0.10716 0.10782 0.11500 0.12612 0.14076 Eigenvalues --- 0.22579 0.24016 0.33968 0.33968 0.35275 Eigenvalues --- 0.36229 0.37428 0.37437 0.42896 0.44683 Eigenvalues --- 0.53650 RFO step: Lambda=-4.95715195D-02 EMin= 1.06544258D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.761 Iteration 1 RMS(Cart)= 0.07897284 RMS(Int)= 0.00739977 Iteration 2 RMS(Cart)= 0.00534744 RMS(Int)= 0.00085847 Iteration 3 RMS(Cart)= 0.00002696 RMS(Int)= 0.00085789 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00085789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07384 -0.00630 0.00000 -0.01230 -0.01230 2.06154 R2 2.07384 -0.00258 0.00000 -0.00504 -0.00504 2.06880 R3 2.75667 -0.00033 0.00000 -0.00031 -0.00040 2.75627 R4 2.75724 -0.00126 0.00000 -0.00202 -0.00196 2.75528 R5 2.65123 0.00091 0.00000 0.00129 0.00113 2.65236 R6 2.65069 0.01281 0.00000 0.01933 0.01949 2.67018 R7 2.01905 0.01021 0.00000 0.01833 0.01833 2.03738 R8 2.54243 0.00713 0.00000 0.00867 0.00869 2.55112 R9 2.01892 0.01290 0.00000 0.02313 0.02313 2.04206 A1 2.39965 -0.03900 0.00000 -0.18306 -0.18227 2.21738 A2 1.89201 0.00006 0.00000 -0.01324 -0.01358 1.87844 A3 1.89168 -0.00036 0.00000 -0.01501 -0.01509 1.87659 A4 1.68366 0.02577 0.00000 0.12845 0.12766 1.81132 A5 1.68355 0.02694 0.00000 0.13395 0.13297 1.81652 A6 1.85345 -0.00952 0.00000 -0.02180 -0.02285 1.83060 A7 1.85515 0.00907 0.00000 0.01790 0.01727 1.87243 A8 1.85496 0.01214 0.00000 0.02561 0.02574 1.88069 A9 1.81272 0.01076 0.00000 0.04912 0.04983 1.86255 A10 1.93038 0.00098 0.00000 0.00206 0.00208 1.93246 A11 2.38588 -0.01251 0.00000 -0.04092 -0.04132 2.34456 A12 1.93084 -0.01267 0.00000 -0.02378 -0.02452 1.90632 A13 1.67700 0.02355 0.00000 0.11233 0.11177 1.78877 A14 2.38434 -0.00385 0.00000 -0.00950 -0.01184 2.37249 D1 -2.02953 -0.00631 0.00000 -0.02833 -0.02875 -2.05828 D2 1.72217 0.02329 0.00000 0.11415 0.11536 1.83753 D3 -0.00003 -0.01159 0.00000 -0.06344 -0.06356 -0.06359 D4 2.02973 0.00563 0.00000 0.01817 0.01894 2.04867 D5 -1.72228 -0.02339 0.00000 -0.12143 -0.12238 -1.84465 D6 0.00001 0.01063 0.00000 0.05208 0.05268 0.05269 D7 2.67611 0.00300 0.00000 0.05199 0.05358 2.72969 D8 0.00004 0.00847 0.00000 0.05284 0.05322 0.05327 D9 0.00001 -0.00579 0.00000 -0.02127 -0.02238 -0.02236 D10 2.53405 -0.00086 0.00000 0.04042 0.04313 2.57717 D11 -0.00004 -0.00172 0.00000 -0.02019 -0.01946 -0.01950 D12 -2.16902 -0.02178 0.00000 -0.18271 -0.18215 -2.35117 D13 -2.45300 -0.00587 0.00000 -0.06452 -0.06381 -2.51680 D14 1.66120 -0.02593 0.00000 -0.22704 -0.22650 1.43470 Item Value Threshold Converged? Maximum Force 0.039001 0.000450 NO RMS Force 0.014215 0.000300 NO Maximum Displacement 0.353381 0.001800 NO RMS Displacement 0.079081 0.001200 NO Predicted change in Energy=-2.889364D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.193700 -0.006959 -0.032556 2 1 0 -1.779798 0.006531 0.887450 3 1 0 -1.576301 -0.027712 -1.058074 4 8 0 -0.301703 -1.159327 0.028876 5 8 0 -0.310017 1.152487 -0.007083 6 6 0 1.013662 -0.670432 0.000530 7 1 0 1.634972 -1.425445 0.454737 8 6 0 1.021476 0.679524 -0.005529 9 1 0 1.543969 1.450521 -0.553510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090919 0.000000 3 H 1.094760 1.956437 0.000000 4 O 1.458555 2.069091 2.021537 0.000000 5 O 1.458032 2.067283 2.025074 2.312108 0.000000 6 C 2.305154 3.008043 2.870825 1.403569 2.252824 7 H 3.201708 3.728061 3.815039 2.000721 3.262206 8 C 2.319265 3.016200 2.890758 2.265692 1.413000 9 H 3.144912 3.899859 3.489390 3.249151 1.955677 6 7 8 9 6 C 0.000000 7 H 1.078134 0.000000 8 C 1.349993 2.240338 0.000000 9 H 2.255355 3.048938 1.080610 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 1.193212 0.001244 0.019486 2 1 0 1.775684 -0.039306 -0.902026 3 1 0 1.579863 0.045688 1.042729 4 8 0 0.306788 -1.156967 0.033021 5 8 0 0.303622 1.152668 -0.073841 6 6 0 -1.010898 -0.673546 0.036599 7 1 0 -1.630152 -1.458126 -0.367544 8 6 0 -1.025473 0.674156 -0.040660 9 1 0 -1.549718 1.475015 0.460847 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6961967 8.3792454 4.4461242 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 175.6371783605 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 3.61D-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\llt15\Desktop\comlab3\Q2\dioxole_llt15_q2_freq_631G_redo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.938339 -0.002412 -0.004625 -0.345676 Ang= -40.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.075962565 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0090 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 0.057079342 0.002736722 -0.009068766 2 1 -0.015467372 -0.000253492 -0.010676175 3 1 -0.024931045 -0.000295354 0.010296738 4 8 -0.000427138 0.010307677 0.011483950 5 8 -0.007610380 -0.011991950 0.001856865 6 6 -0.020669909 -0.005145049 0.019668747 7 1 0.017511792 0.001824042 -0.014943948 8 6 -0.031124603 0.006738980 -0.024881670 9 1 0.025639313 -0.003921575 0.016264259 ------------------------------------------------------------------- Cartesian Forces: Max 0.057079342 RMS 0.018070478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022999467 RMS 0.008264247 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.91D-02 DEPred=-2.89D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.70D-01 DXNew= 5.0454D-01 1.4113D+00 Trust test= 1.01D+00 RLast= 4.70D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01071 0.02072 0.03031 0.03487 0.08118 Eigenvalues --- 0.09987 0.10867 0.11320 0.12931 0.14324 Eigenvalues --- 0.22767 0.25967 0.33959 0.33982 0.35741 Eigenvalues --- 0.36230 0.37423 0.38207 0.42772 0.47697 Eigenvalues --- 0.54208 RFO step: Lambda=-2.22014762D-02 EMin= 1.07139383D-02 Quartic linear search produced a step of 1.29821. Iteration 1 RMS(Cart)= 0.08293930 RMS(Int)= 0.07472393 Iteration 2 RMS(Cart)= 0.03961367 RMS(Int)= 0.01972759 Iteration 3 RMS(Cart)= 0.00922178 RMS(Int)= 0.00733483 Iteration 4 RMS(Cart)= 0.00032167 RMS(Int)= 0.00732857 Iteration 5 RMS(Cart)= 0.00000237 RMS(Int)= 0.00732857 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.00732857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06154 -0.00070 -0.01597 0.01260 -0.00337 2.05817 R2 2.06880 -0.00093 -0.00654 0.00142 -0.00513 2.06367 R3 2.75627 -0.00851 -0.00052 -0.04373 -0.04354 2.71273 R4 2.75528 -0.01167 -0.00254 -0.05947 -0.06108 2.69420 R5 2.65236 -0.00803 0.00147 -0.03746 -0.03731 2.61505 R6 2.67018 -0.00313 0.02530 -0.04072 -0.01513 2.65505 R7 2.03738 0.00252 0.02379 -0.01123 0.01256 2.04994 R8 2.55112 -0.00154 0.01128 -0.01798 -0.00739 2.54373 R9 2.04206 0.00135 0.03003 -0.02394 0.00609 2.04815 A1 2.21738 -0.02300 -0.23663 -0.09745 -0.33021 1.88717 A2 1.87844 0.00201 -0.01762 0.05877 0.03735 1.91579 A3 1.87659 0.00154 -0.01960 0.05464 0.03228 1.90887 A4 1.81132 0.00932 0.16573 -0.03631 0.11829 1.92961 A5 1.81652 0.01042 0.17262 -0.02789 0.13334 1.94985 A6 1.83060 0.00414 -0.02966 0.07843 0.04196 1.87256 A7 1.87243 -0.00108 0.02243 -0.04627 -0.02303 1.84939 A8 1.88069 -0.00184 0.03341 -0.06759 -0.02945 1.85125 A9 1.86255 0.00765 0.06469 0.05228 0.11812 1.98066 A10 1.93246 -0.00039 0.00270 -0.00533 -0.00308 1.92938 A11 2.34456 -0.00615 -0.05364 0.00736 -0.05189 2.29267 A12 1.90632 -0.00109 -0.03184 0.04233 0.00484 1.91116 A13 1.78877 0.01213 0.14510 0.04999 0.19061 1.97938 A14 2.37249 -0.00648 -0.01537 -0.03442 -0.06661 2.30589 D1 -2.05828 -0.00821 -0.03732 -0.10461 -0.14517 -2.20345 D2 1.83753 0.01260 0.14976 0.00351 0.16176 1.99929 D3 -0.06359 -0.00364 -0.08252 0.01976 -0.06729 -0.13089 D4 2.04867 0.00756 0.02458 0.07535 0.10471 2.15338 D5 -1.84465 -0.01281 -0.15887 -0.02965 -0.19649 -2.04114 D6 0.05269 0.00267 0.06839 -0.05174 0.02366 0.07636 D7 2.72969 0.00271 0.06955 0.09891 0.18194 2.91163 D8 0.05327 0.00319 0.06910 0.01801 0.08701 0.14028 D9 -0.02236 -0.00070 -0.02905 0.06740 0.03100 0.00864 D10 2.57717 0.00139 0.05599 0.11192 0.19293 2.77010 D11 -0.01950 -0.00160 -0.02526 -0.05439 -0.07572 -0.09522 D12 -2.35117 -0.01509 -0.23647 -0.18100 -0.40873 -2.75990 D13 -2.51680 -0.00712 -0.08283 -0.18186 -0.26199 -2.77880 D14 1.43470 -0.02061 -0.29404 -0.30848 -0.59500 0.83971 Item Value Threshold Converged? Maximum Force 0.022999 0.000450 NO RMS Force 0.008264 0.000300 NO Maximum Displacement 0.327883 0.001800 NO RMS Displacement 0.124990 0.001200 NO Predicted change in Energy=-2.590324D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.161121 -0.009374 -0.053028 2 1 0 -1.850074 0.056939 0.787904 3 1 0 -1.749809 -0.105158 -0.967817 4 8 0 -0.299809 -1.145650 0.113456 5 8 0 -0.332398 1.150473 -0.077967 6 6 0 0.992560 -0.662164 0.008598 7 1 0 1.746630 -1.369232 0.337518 8 6 0 0.991827 0.683341 -0.030866 9 1 0 1.714754 1.400013 -0.402958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089137 0.000000 3 H 1.092048 1.766037 0.000000 4 O 1.435513 2.074709 2.086689 0.000000 5 O 1.425709 2.061283 2.092247 2.304318 0.000000 6 C 2.251284 3.033974 2.963820 1.383825 2.246923 7 H 3.233691 3.895265 3.940415 2.070775 3.293007 8 C 2.261754 3.023105 3.002695 2.243738 1.404992 9 H 3.221720 3.991240 3.819398 3.287179 2.087755 6 7 8 9 6 C 0.000000 7 H 1.084783 0.000000 8 C 1.346084 2.217766 0.000000 9 H 2.223402 2.866711 1.083833 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 1.154361 -0.029764 0.032398 2 1 0 1.835043 -0.058439 -0.817348 3 1 0 1.751314 -0.047736 0.946670 4 8 0 0.270758 -1.160116 -0.015015 5 8 0 0.347172 1.142703 -0.047682 6 6 0 -1.011374 -0.644081 0.054392 7 1 0 -1.781763 -1.365112 -0.197340 8 6 0 -0.985762 0.698657 -0.036943 9 1 0 -1.691382 1.461720 0.270512 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8123625 8.5484140 4.4764358 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 176.8532969764 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 3.13D-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\llt15\Desktop\comlab3\Q2\dioxole_llt15_q2_freq_631G_redo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 -0.003215 -0.002015 0.014062 Ang= -1.67 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.102452891 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005435274 -0.000454257 0.006425663 2 1 -0.002069835 -0.000556375 0.006318349 3 1 0.001662516 0.000002113 -0.008162030 4 8 -0.004008650 0.001197006 -0.000268456 5 8 0.005865414 -0.002606921 -0.003522307 6 6 -0.000498749 0.007706986 0.020322552 7 1 0.002172418 0.002134185 -0.011537611 8 6 -0.011716484 -0.005609330 -0.021297448 9 1 0.003158095 -0.001813406 0.011721287 ------------------------------------------------------------------- Cartesian Forces: Max 0.021297448 RMS 0.007803445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010676240 RMS 0.003667640 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.65D-02 DEPred=-2.59D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 9.94D-01 DXNew= 8.4853D-01 2.9813D+00 Trust test= 1.02D+00 RLast= 9.94D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01070 0.02012 0.02319 0.02818 0.08720 Eigenvalues --- 0.09614 0.11645 0.12090 0.13649 0.15095 Eigenvalues --- 0.22695 0.25436 0.33974 0.34280 0.35485 Eigenvalues --- 0.36257 0.37438 0.38144 0.42936 0.47628 Eigenvalues --- 0.54268 RFO step: Lambda=-6.07707894D-03 EMin= 1.07014526D-02 Quartic linear search produced a step of 0.19737. Iteration 1 RMS(Cart)= 0.03498854 RMS(Int)= 0.02360246 Iteration 2 RMS(Cart)= 0.01049342 RMS(Int)= 0.00362492 Iteration 3 RMS(Cart)= 0.00032243 RMS(Int)= 0.00361120 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00361120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05817 0.00615 -0.00066 0.01957 0.01891 2.07708 R2 2.06367 0.00594 -0.00101 0.01995 0.01894 2.08261 R3 2.71273 -0.00410 -0.00859 -0.00343 -0.01327 2.69946 R4 2.69420 -0.00178 -0.01206 0.00434 -0.00896 2.68524 R5 2.61505 0.00079 -0.00736 0.00556 -0.00155 2.61350 R6 2.65505 -0.00729 -0.00299 -0.01654 -0.01878 2.63627 R7 2.04994 -0.00338 0.00248 -0.00952 -0.00704 2.04290 R8 2.54373 -0.00848 -0.00146 -0.01871 -0.01853 2.52519 R9 2.04815 -0.00312 0.00120 -0.00740 -0.00620 2.04195 A1 1.88717 0.00399 -0.06517 0.06244 -0.00224 1.88493 A2 1.91579 -0.00113 0.00737 -0.00956 -0.00291 1.91288 A3 1.90887 0.00131 0.00637 0.01014 0.01625 1.92512 A4 1.92961 -0.00167 0.02335 -0.02437 -0.00250 1.92711 A5 1.94985 -0.00352 0.02632 -0.03845 -0.01384 1.93601 A6 1.87256 0.00099 0.00828 -0.00085 0.00548 1.87804 A7 1.84939 -0.00281 -0.00455 -0.00462 -0.00768 1.84172 A8 1.85125 -0.00101 -0.00581 -0.00007 -0.00320 1.84805 A9 1.98066 0.00166 0.02331 0.02948 0.04661 2.02727 A10 1.92938 0.00079 -0.00061 0.00510 0.00372 1.93310 A11 2.29267 -0.00032 -0.01024 0.02087 0.00285 2.29552 A12 1.91116 0.00236 0.00096 0.00632 0.00445 1.91561 A13 1.97938 0.00097 0.03762 0.02713 0.05615 2.03553 A14 2.30589 -0.00119 -0.01315 0.02481 0.00065 2.30654 D1 -2.20345 0.00034 -0.02865 0.01852 -0.01033 -2.21378 D2 1.99929 -0.00283 0.03193 -0.03746 -0.00421 1.99508 D3 -0.13089 0.00186 -0.01328 0.02490 0.01078 -0.12011 D4 2.15338 -0.00067 0.02067 -0.00318 0.01838 2.17176 D5 -2.04114 0.00294 -0.03878 0.05714 0.01740 -2.02374 D6 0.07636 -0.00061 0.00467 0.00314 0.00951 0.08587 D7 2.91163 0.00234 0.03591 0.08065 0.12257 3.03419 D8 0.14028 -0.00217 0.01717 -0.04435 -0.02792 0.11236 D9 0.00864 -0.00046 0.00612 -0.03024 -0.02634 -0.01770 D10 2.77010 0.00360 0.03808 0.09537 0.14262 2.91272 D11 -0.09522 0.00157 -0.01495 0.04736 0.03437 -0.06084 D12 -2.75990 -0.00445 -0.08067 -0.10956 -0.18701 -2.94691 D13 -2.77880 -0.00465 -0.05171 -0.10865 -0.15921 -2.93801 D14 0.83971 -0.01068 -0.11744 -0.26557 -0.38060 0.45911 Item Value Threshold Converged? Maximum Force 0.010676 0.000450 NO RMS Force 0.003668 0.000300 NO Maximum Displacement 0.133252 0.001800 NO RMS Displacement 0.044627 0.001200 NO Predicted change in Energy=-4.529614D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.162799 -0.009645 -0.046749 2 1 0 -1.867113 0.075769 0.792752 3 1 0 -1.748991 -0.131347 -0.972017 4 8 0 -0.310838 -1.138301 0.155454 5 8 0 -0.337288 1.144794 -0.117115 6 6 0 0.979295 -0.653494 0.040472 7 1 0 1.772756 -1.351912 0.267005 8 6 0 0.976591 0.678002 -0.072414 9 1 0 1.750945 1.385320 -0.332549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099143 0.000000 3 H 1.102068 1.780803 0.000000 4 O 1.428491 2.074152 2.086487 0.000000 5 O 1.420967 2.076303 2.086216 2.299460 0.000000 6 C 2.238463 3.033115 2.956571 1.383005 2.234293 7 H 3.243086 3.945039 3.927805 2.097484 3.291410 8 C 2.247333 3.032795 2.982134 2.237935 1.395052 9 H 3.243071 4.008936 3.867654 3.295111 2.113050 6 7 8 9 6 C 0.000000 7 H 1.081058 0.000000 8 C 1.336276 2.206726 0.000000 9 H 2.211640 2.802211 1.080552 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 1.149356 0.004013 0.030854 2 1 0 1.849126 -0.009006 -0.816653 3 1 0 1.740767 0.005460 0.960792 4 8 0 0.309263 -1.150053 -0.023595 5 8 0 0.311253 1.149352 -0.039358 6 6 0 -0.985730 -0.668360 0.036944 7 1 0 -1.772255 -1.398034 -0.095870 8 6 0 -0.997484 0.666739 -0.017889 9 1 0 -1.778620 1.392836 0.155900 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8533188 8.6233541 4.5005689 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 177.3855563515 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= 2.56D-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\llt15\Desktop\comlab3\Q2\dioxole_llt15_q2_freq_631G_redo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 0.000051 0.000757 -0.015062 Ang= 1.73 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.107907551 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005390306 -0.001775228 0.002755674 2 1 0.002209531 0.000716989 0.001610542 3 1 0.003690330 0.000086382 -0.002517439 4 8 -0.001062538 -0.002553594 0.000204387 5 8 0.003942058 0.004105489 -0.001685835 6 6 0.003099773 0.006190043 0.010714022 7 1 -0.000497073 -0.000112237 -0.005998736 8 6 -0.005420880 -0.007040837 -0.011251850 9 1 -0.000570896 0.000382994 0.006169234 ------------------------------------------------------------------- Cartesian Forces: Max 0.011251850 RMS 0.004528666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005289733 RMS 0.002001182 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.45D-03 DEPred=-4.53D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 5.02D-01 DXNew= 1.4270D+00 1.5056D+00 Trust test= 1.20D+00 RLast= 5.02D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01063 0.01393 0.02138 0.02503 0.08628 Eigenvalues --- 0.09281 0.11731 0.12122 0.14546 0.15695 Eigenvalues --- 0.22708 0.25597 0.33977 0.34553 0.36027 Eigenvalues --- 0.36251 0.37432 0.38087 0.42579 0.47442 Eigenvalues --- 0.53495 RFO step: Lambda=-1.15752612D-03 EMin= 1.06318770D-02 Quartic linear search produced a step of 0.92173. Iteration 1 RMS(Cart)= 0.03740656 RMS(Int)= 0.02736030 Iteration 2 RMS(Cart)= 0.01134655 RMS(Int)= 0.00564597 Iteration 3 RMS(Cart)= 0.00039688 RMS(Int)= 0.00563148 Iteration 4 RMS(Cart)= 0.00000125 RMS(Int)= 0.00563148 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00563148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07708 -0.00013 0.01743 -0.01590 0.00153 2.07861 R2 2.08261 0.00014 0.01745 -0.01375 0.00371 2.08631 R3 2.69946 0.00072 -0.01223 0.01581 0.00041 2.69987 R4 2.68524 0.00177 -0.00826 0.01618 0.00486 2.69010 R5 2.61350 0.00116 -0.00143 0.00440 0.00406 2.61756 R6 2.63627 -0.00321 -0.01731 -0.00030 -0.01599 2.62027 R7 2.04290 -0.00155 -0.00649 -0.00064 -0.00713 2.03577 R8 2.52519 -0.00429 -0.01708 -0.00279 -0.01601 2.50919 R9 2.04195 -0.00164 -0.00571 -0.00149 -0.00721 2.03474 A1 1.88493 0.00360 -0.00207 0.03848 0.03642 1.92135 A2 1.91288 -0.00028 -0.00268 0.00215 -0.00016 1.91272 A3 1.92512 -0.00084 0.01498 -0.02453 -0.00909 1.91603 A4 1.92711 -0.00135 -0.00231 -0.01005 -0.01181 1.91530 A5 1.93601 -0.00221 -0.01276 -0.01110 -0.02332 1.91269 A6 1.87804 0.00103 0.00505 0.00442 0.00736 1.88540 A7 1.84172 -0.00204 -0.00708 -0.00425 -0.00868 1.83304 A8 1.84805 -0.00240 -0.00295 -0.01487 -0.01378 1.83427 A9 2.02727 -0.00034 0.04296 -0.00976 0.01920 2.04648 A10 1.93310 0.00013 0.00343 -0.00356 -0.00173 1.93137 A11 2.29552 0.00089 0.00263 0.02027 0.00863 2.30415 A12 1.91561 0.00340 0.00410 0.01771 0.01735 1.93296 A13 2.03553 -0.00240 0.05176 -0.02650 0.00763 2.04316 A14 2.30654 -0.00034 0.00060 0.01758 0.00047 2.30700 D1 -2.21378 0.00136 -0.00952 0.01914 0.00992 -2.20385 D2 1.99508 -0.00206 -0.00388 -0.02337 -0.02753 1.96755 D3 -0.12011 0.00080 0.00993 -0.00658 0.00323 -0.11688 D4 2.17176 -0.00039 0.01694 0.00303 0.01982 2.19158 D5 -2.02374 0.00213 0.01604 0.02800 0.04435 -1.97939 D6 0.08587 -0.00019 0.00877 0.01185 0.02082 0.10669 D7 3.03419 0.00167 0.11297 0.02800 0.14545 -3.10354 D8 0.11236 -0.00111 -0.02574 -0.00244 -0.02827 0.08409 D9 -0.01770 -0.00037 -0.02428 -0.01333 -0.03846 -0.05616 D10 2.91272 0.00231 0.13146 0.02523 0.16191 3.07463 D11 -0.06084 0.00086 0.03168 0.00968 0.04264 -0.01820 D12 -2.94691 -0.00218 -0.17238 -0.02969 -0.19990 3.13637 D13 -2.93801 -0.00225 -0.14675 -0.02107 -0.16669 -3.10470 D14 0.45911 -0.00529 -0.35081 -0.06043 -0.40923 0.04988 Item Value Threshold Converged? Maximum Force 0.005290 0.000450 NO RMS Force 0.002001 0.000300 NO Maximum Displacement 0.150084 0.001800 NO RMS Displacement 0.047356 0.001200 NO Predicted change in Energy=-2.029500D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.164453 -0.011199 -0.040498 2 1 0 -1.865247 0.112489 0.798245 3 1 0 -1.722033 -0.162988 -0.981213 4 8 0 -0.317167 -1.135068 0.204927 5 8 0 -0.341171 1.144484 -0.154823 6 6 0 0.972790 -0.647432 0.075051 7 1 0 1.780121 -1.351774 0.187584 8 6 0 0.959782 0.666121 -0.118525 9 1 0 1.749937 1.384554 -0.255909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099954 0.000000 3 H 1.104029 1.806341 0.000000 4 O 1.428709 2.074843 2.079788 0.000000 5 O 1.423540 2.072717 2.073448 2.307890 0.000000 6 C 2.232924 3.025713 2.934698 1.385152 2.233898 7 H 3.243405 3.975635 3.878708 2.108525 3.293695 8 C 2.230969 3.021218 2.936628 2.231480 1.386588 9 H 3.238548 3.974788 3.869823 3.291471 2.107270 6 7 8 9 6 C 0.000000 7 H 1.077285 0.000000 8 C 1.327804 2.199673 0.000000 9 H 2.200558 2.772199 1.076738 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 1.145565 -0.016554 0.032305 2 1 0 1.845815 -0.028806 -0.815869 3 1 0 1.703640 -0.024688 0.984863 4 8 0 0.290594 -1.159181 -0.035796 5 8 0 0.330004 1.148371 -0.033098 6 6 0 -0.995954 -0.648722 0.017791 7 1 0 -1.808029 -1.356589 0.016049 8 6 0 -0.974090 0.678847 0.005788 9 1 0 -1.759334 1.415143 0.030802 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9292313 8.6014370 4.5144763 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 177.6630274676 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\dioxole_llt15_q2_freq_631G_redo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.000356 0.000969 0.008657 Ang= -1.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110182826 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006088800 -0.001601466 -0.000366160 2 1 0.000979015 -0.000279441 -0.001154736 3 1 0.000954478 -0.000148220 0.001185060 4 8 -0.000382107 -0.001861130 0.000168016 5 8 0.001963159 0.002949474 0.000715849 6 6 0.001255098 0.001051551 0.001650962 7 1 -0.000061229 -0.001278332 -0.000373337 8 6 0.001012705 -0.000174228 -0.002015222 9 1 0.000367680 0.001341792 0.000189569 ------------------------------------------------------------------- Cartesian Forces: Max 0.006088800 RMS 0.001671726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003905634 RMS 0.001003394 Search for a local minimum. Step number 5 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.28D-03 DEPred=-2.03D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.42D-01 DXNew= 2.4000D+00 1.6273D+00 Trust test= 1.12D+00 RLast= 5.42D-01 DXMaxT set to 1.63D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01023 0.01287 0.02087 0.02370 0.08610 Eigenvalues --- 0.09203 0.11745 0.12109 0.14998 0.16017 Eigenvalues --- 0.22703 0.26040 0.33978 0.34601 0.35954 Eigenvalues --- 0.36277 0.37436 0.38279 0.42481 0.48025 Eigenvalues --- 0.54451 RFO step: Lambda=-1.74106395D-04 EMin= 1.02320971D-02 Quartic linear search produced a step of 0.07447. Iteration 1 RMS(Cart)= 0.00850409 RMS(Int)= 0.00033051 Iteration 2 RMS(Cart)= 0.00009924 RMS(Int)= 0.00031075 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00031075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07861 -0.00154 0.00011 -0.00451 -0.00440 2.07422 R2 2.08631 -0.00147 0.00028 -0.00454 -0.00427 2.08205 R3 2.69987 0.00132 0.00003 0.00336 0.00322 2.70309 R4 2.69010 0.00391 0.00036 0.01063 0.01083 2.70093 R5 2.61756 0.00189 0.00030 0.00415 0.00453 2.62209 R6 2.62027 0.00097 -0.00119 0.00202 0.00089 2.62116 R7 2.03577 0.00075 -0.00053 0.00196 0.00143 2.03721 R8 2.50919 0.00154 -0.00119 0.00310 0.00211 2.51130 R9 2.03474 0.00114 -0.00054 0.00293 0.00239 2.03713 A1 1.92135 0.00010 0.00271 0.00282 0.00553 1.92688 A2 1.91272 0.00007 -0.00001 0.00084 0.00088 1.91360 A3 1.91603 0.00041 -0.00068 0.00344 0.00280 1.91883 A4 1.91530 -0.00001 -0.00088 -0.00397 -0.00483 1.91047 A5 1.91269 0.00043 -0.00174 0.00109 -0.00062 1.91207 A6 1.88540 -0.00102 0.00055 -0.00437 -0.00400 1.88140 A7 1.83304 0.00039 -0.00065 0.00132 0.00080 1.83384 A8 1.83427 0.00059 -0.00103 0.00193 0.00098 1.83525 A9 2.04648 -0.00118 0.00143 -0.00743 -0.00684 2.03964 A10 1.93137 0.00047 -0.00013 0.00209 0.00174 1.93311 A11 2.30415 0.00074 0.00064 0.00637 0.00618 2.31034 A12 1.93296 -0.00044 0.00129 -0.00221 -0.00127 1.93169 A13 2.04316 -0.00051 0.00057 -0.00410 -0.00448 2.03868 A14 2.30700 0.00095 0.00003 0.00650 0.00558 2.31258 D1 -2.20385 0.00014 0.00074 -0.00745 -0.00669 -2.21055 D2 1.96755 -0.00003 -0.00205 -0.00897 -0.01103 1.95652 D3 -0.11688 0.00006 0.00024 -0.00540 -0.00518 -0.12206 D4 2.19158 -0.00002 0.00148 0.01932 0.02076 2.21234 D5 -1.97939 0.00064 0.00330 0.02568 0.02899 -1.95040 D6 0.10669 0.00028 0.00155 0.01892 0.02047 0.12716 D7 -3.10354 0.00029 0.01083 0.00951 0.02021 -3.08333 D8 0.08409 -0.00025 -0.00211 -0.01066 -0.01271 0.07137 D9 -0.05616 -0.00050 -0.00286 -0.02636 -0.02922 -0.08538 D10 3.07463 -0.00003 0.01206 -0.01015 0.00179 3.07642 D11 -0.01820 0.00052 0.00318 0.02400 0.02718 0.00897 D12 3.13637 -0.00003 -0.01489 0.00463 -0.01027 3.12611 D13 -3.10470 -0.00005 -0.01241 0.00038 -0.01209 -3.11679 D14 0.04988 -0.00060 -0.03048 -0.01899 -0.04953 0.00034 Item Value Threshold Converged? Maximum Force 0.003906 0.000450 NO RMS Force 0.001003 0.000300 NO Maximum Displacement 0.020602 0.001800 NO RMS Displacement 0.008511 0.001200 NO Predicted change in Energy=-9.777982D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.167775 -0.011169 -0.037630 2 1 0 -1.873946 0.108774 0.794069 3 1 0 -1.711131 -0.164147 -0.983813 4 8 0 -0.318274 -1.134796 0.211162 5 8 0 -0.338678 1.148168 -0.144176 6 6 0 0.973841 -0.645492 0.083443 7 1 0 1.776555 -1.358484 0.180768 8 6 0 0.961963 0.666519 -0.127546 9 1 0 1.750004 1.389815 -0.261436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097627 0.000000 3 H 1.101771 1.806061 0.000000 4 O 1.430415 2.075178 2.076096 0.000000 5 O 1.429271 2.077905 2.076244 2.310542 0.000000 6 C 2.236861 3.030478 2.929131 1.387549 2.234219 7 H 3.245310 3.981852 3.866089 2.106958 3.295922 8 C 2.236768 3.033617 2.927223 2.235725 1.387058 9 H 3.244424 3.985997 3.862135 3.297694 2.105882 6 7 8 9 6 C 0.000000 7 H 1.078044 0.000000 8 C 1.328921 2.204372 0.000000 9 H 2.205413 2.783774 1.078004 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 1.149151 0.005035 0.036199 2 1 0 1.857268 0.003341 -0.802463 3 1 0 1.690381 0.008020 0.995865 4 8 0 0.314704 -1.154476 -0.036749 5 8 0 0.305298 1.156044 -0.040655 6 6 0 -0.983906 -0.667983 0.010464 7 1 0 -1.777299 -1.397736 0.023398 8 6 0 -0.989189 0.660920 0.014915 9 1 0 -1.786696 1.386006 0.032963 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9047401 8.5783585 4.5029272 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 177.4348989487 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\dioxole_llt15_q2_freq_631G_redo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.000084 0.000608 -0.009961 Ang= 1.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110281460 A.U. after 10 cycles NFock= 10 Conv=0.85D-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 -0.000688476 -0.000795434 -0.000981431 2 1 0.000452230 0.000359215 -0.000389704 3 1 -0.000057078 0.000089646 0.000279387 4 8 0.000424813 -0.000045361 0.001126983 5 8 -0.000496006 0.000972155 0.000321330 6 6 0.000269269 0.000277925 -0.000819996 7 1 -0.000099093 -0.000394095 -0.000071415 8 6 0.000174203 -0.000729584 0.000455278 9 1 0.000020138 0.000265533 0.000079568 ------------------------------------------------------------------- Cartesian Forces: Max 0.001126983 RMS 0.000517515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000649715 RMS 0.000293456 Search for a local minimum. Step number 6 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -9.86D-05 DEPred=-9.78D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 8.47D-02 DXNew= 2.7368D+00 2.5411D-01 Trust test= 1.01D+00 RLast= 8.47D-02 DXMaxT set to 1.63D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00798 0.01341 0.02363 0.02666 0.08362 Eigenvalues --- 0.09891 0.11838 0.12469 0.14301 0.15943 Eigenvalues --- 0.22792 0.26223 0.33832 0.34117 0.35176 Eigenvalues --- 0.36358 0.37412 0.37803 0.43181 0.46656 Eigenvalues --- 0.54183 RFO step: Lambda=-4.79530252D-05 EMin= 7.98407515D-03 Quartic linear search produced a step of 0.01054. Iteration 1 RMS(Cart)= 0.00776225 RMS(Int)= 0.00005764 Iteration 2 RMS(Cart)= 0.00006769 RMS(Int)= 0.00002313 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07422 -0.00055 -0.00005 -0.00231 -0.00235 2.07186 R2 2.08205 -0.00022 -0.00004 -0.00139 -0.00144 2.08061 R3 2.70309 0.00040 0.00003 0.00147 0.00150 2.70459 R4 2.70093 0.00032 0.00011 0.00323 0.00335 2.70428 R5 2.62209 -0.00006 0.00005 0.00077 0.00081 2.62290 R6 2.62116 0.00060 0.00001 0.00128 0.00130 2.62246 R7 2.03721 0.00018 0.00002 0.00065 0.00066 2.03787 R8 2.51130 -0.00002 0.00002 0.00026 0.00029 2.51158 R9 2.03713 0.00018 0.00003 0.00085 0.00088 2.03801 A1 1.92688 -0.00003 0.00006 0.00220 0.00225 1.92914 A2 1.91360 0.00017 0.00001 0.00076 0.00078 1.91438 A3 1.91883 -0.00065 0.00003 -0.00487 -0.00482 1.91401 A4 1.91047 0.00024 -0.00005 0.00129 0.00125 1.91172 A5 1.91207 0.00027 -0.00001 0.00185 0.00185 1.91392 A6 1.88140 0.00000 -0.00004 -0.00128 -0.00139 1.88001 A7 1.83384 0.00011 0.00001 -0.00037 -0.00046 1.83338 A8 1.83525 -0.00034 0.00001 -0.00149 -0.00153 1.83372 A9 2.03964 -0.00031 -0.00007 -0.00346 -0.00351 2.03612 A10 1.93311 -0.00008 0.00002 -0.00051 -0.00054 1.93257 A11 2.31034 0.00039 0.00007 0.00395 0.00403 2.31437 A12 1.93169 0.00026 -0.00001 0.00088 0.00084 1.93253 A13 2.03868 -0.00030 -0.00005 -0.00256 -0.00260 2.03608 A14 2.31258 0.00005 0.00006 0.00164 0.00171 2.31429 D1 -2.21055 0.00017 -0.00007 -0.01559 -0.01565 -2.22620 D2 1.95652 -0.00005 -0.00012 -0.01960 -0.01973 1.93679 D3 -0.12206 -0.00052 -0.00005 -0.02179 -0.02184 -0.14390 D4 2.21234 0.00010 0.00022 0.01338 0.01359 2.22593 D5 -1.95040 -0.00018 0.00031 0.01418 0.01449 -1.93590 D6 0.12716 0.00026 0.00022 0.01602 0.01623 0.14339 D7 -3.08333 0.00027 0.00021 0.01814 0.01836 -3.06497 D8 0.07137 0.00055 -0.00013 0.01989 0.01976 0.09113 D9 -0.08538 0.00006 -0.00031 -0.00397 -0.00427 -0.08965 D10 3.07642 -0.00004 0.00002 -0.00212 -0.00210 3.07432 D11 0.00897 -0.00039 0.00029 -0.01023 -0.00994 -0.00097 D12 3.12611 -0.00027 -0.00011 -0.01254 -0.01265 3.11345 D13 -3.11679 -0.00005 -0.00013 -0.00803 -0.00815 -3.12494 D14 0.00034 0.00007 -0.00052 -0.01034 -0.01086 -0.01052 Item Value Threshold Converged? Maximum Force 0.000650 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.027432 0.001800 NO RMS Displacement 0.007765 0.001200 NO Predicted change in Energy=-2.402162D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.168233 -0.011937 -0.036907 2 1 0 -1.879272 0.113296 0.788194 3 1 0 -1.702574 -0.169962 -0.986503 4 8 0 -0.317470 -1.132475 0.225678 5 8 0 -0.339080 1.149976 -0.138623 6 6 0 0.974318 -0.645633 0.081620 7 1 0 1.774471 -1.363287 0.169170 8 6 0 0.961817 0.666883 -0.127133 9 1 0 1.748582 1.392326 -0.260655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096382 0.000000 3 H 1.101011 1.805826 0.000000 4 O 1.431207 2.075475 2.077096 0.000000 5 O 1.431042 2.075063 2.078522 2.311442 0.000000 6 C 2.237441 3.036148 2.921112 1.387978 2.235561 7 H 3.244707 3.989151 3.853498 2.105394 3.298231 8 C 2.237420 3.035798 2.921952 2.235786 1.387748 9 H 3.244969 3.987145 3.857211 3.298440 2.105222 6 7 8 9 6 C 0.000000 7 H 1.078396 0.000000 8 C 1.329072 2.206761 0.000000 9 H 2.206788 2.789053 1.078468 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 1.149577 0.001285 0.042121 2 1 0 1.864541 0.002865 -0.789068 3 1 0 1.679446 -0.000122 1.007244 4 8 0 0.311257 -1.155410 -0.045226 5 8 0 0.308704 1.156030 -0.043771 6 6 0 -0.986016 -0.665517 0.014540 7 1 0 -1.778689 -1.396339 0.037024 8 6 0 -0.987406 0.663554 0.014650 9 1 0 -1.781909 1.392700 0.028908 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9015505 8.5675447 4.5010382 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 177.3722214841 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\dioxole_llt15_q2_freq_631G_redo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000238 0.000467 0.001359 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110310526 A.U. after 11 cycles NFock= 11 Conv=0.31D-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 0.001009418 -0.000181007 -0.000041996 2 1 -0.000089994 -0.000045225 -0.000113372 3 1 -0.000130616 0.000131613 -0.000266263 4 8 -0.000262535 0.000379923 0.000316921 5 8 -0.000443114 -0.000113077 0.000536798 6 6 -0.000068182 0.000070320 -0.000345356 7 1 -0.000013107 0.000133035 0.000154280 8 6 0.000059869 -0.000211575 -0.000099267 9 1 -0.000061740 -0.000164007 -0.000141744 ------------------------------------------------------------------- Cartesian Forces: Max 0.001009418 RMS 0.000290100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000433461 RMS 0.000167528 Search for a local minimum. Step number 7 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -2.91D-05 DEPred=-2.40D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 5.54D-02 DXNew= 2.7368D+00 1.6610D-01 Trust test= 1.21D+00 RLast= 5.54D-02 DXMaxT set to 1.63D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00379 0.01465 0.02384 0.03055 0.08717 Eigenvalues --- 0.09793 0.11783 0.12919 0.15116 0.16062 Eigenvalues --- 0.22984 0.26114 0.33745 0.34452 0.36324 Eigenvalues --- 0.36952 0.37451 0.40138 0.43071 0.48252 Eigenvalues --- 0.56509 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-3.72882326D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26383 -0.26383 Iteration 1 RMS(Cart)= 0.01162775 RMS(Int)= 0.00012025 Iteration 2 RMS(Cart)= 0.00012821 RMS(Int)= 0.00006278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07186 -0.00003 -0.00062 -0.00179 -0.00241 2.06945 R2 2.08061 0.00027 -0.00038 -0.00028 -0.00065 2.07995 R3 2.70459 -0.00042 0.00039 -0.00040 -0.00003 2.70456 R4 2.70428 -0.00043 0.00088 0.00135 0.00221 2.70648 R5 2.62290 -0.00011 0.00021 0.00073 0.00096 2.62386 R6 2.62246 0.00005 0.00034 0.00100 0.00136 2.62382 R7 2.03787 -0.00009 0.00018 0.00029 0.00047 2.03834 R8 2.51158 -0.00029 0.00008 0.00003 0.00014 2.51172 R9 2.03801 -0.00014 0.00023 0.00035 0.00059 2.03860 A1 1.92914 -0.00007 0.00059 0.00019 0.00078 1.92992 A2 1.91438 -0.00013 0.00021 -0.00034 -0.00008 1.91430 A3 1.91401 -0.00006 -0.00127 -0.00166 -0.00289 1.91112 A4 1.91172 0.00018 0.00033 0.00251 0.00288 1.91460 A5 1.91392 -0.00015 0.00049 0.00015 0.00069 1.91460 A6 1.88001 0.00023 -0.00037 -0.00088 -0.00143 1.87858 A7 1.83338 -0.00009 -0.00012 -0.00133 -0.00165 1.83174 A8 1.83372 -0.00018 -0.00040 -0.00220 -0.00280 1.83093 A9 2.03612 0.00008 -0.00093 -0.00178 -0.00267 2.03345 A10 1.93257 -0.00002 -0.00014 -0.00028 -0.00050 1.93207 A11 2.31437 -0.00006 0.00106 0.00207 0.00317 2.31754 A12 1.93253 0.00001 0.00022 -0.00023 -0.00010 1.93242 A13 2.03608 0.00006 -0.00069 -0.00104 -0.00170 2.03438 A14 2.31429 -0.00007 0.00045 0.00107 0.00154 2.31584 D1 -2.22620 -0.00018 -0.00413 -0.02393 -0.02803 -2.25423 D2 1.93679 -0.00013 -0.00520 -0.02555 -0.03078 1.90601 D3 -0.14390 -0.00019 -0.00576 -0.02664 -0.03239 -0.17629 D4 2.22593 0.00019 0.00359 0.02771 0.03127 2.25720 D5 -1.93590 -0.00003 0.00382 0.02698 0.03083 -1.90508 D6 0.14339 0.00024 0.00428 0.02957 0.03384 0.17722 D7 -3.06497 -0.00001 0.00484 0.01354 0.01838 -3.04659 D8 0.09113 0.00004 0.00521 0.01356 0.01876 0.10990 D9 -0.08965 -0.00020 -0.00113 -0.02176 -0.02287 -0.11252 D10 3.07432 -0.00014 -0.00055 -0.01364 -0.01419 3.06013 D11 -0.00097 0.00010 -0.00262 0.00534 0.00273 0.00176 D12 3.11345 0.00004 -0.00334 -0.00456 -0.00789 3.10556 D13 -3.12494 0.00016 -0.00215 0.00541 0.00327 -3.12168 D14 -0.01052 0.00009 -0.00287 -0.00449 -0.00736 -0.01788 Item Value Threshold Converged? Maximum Force 0.000433 0.000450 YES RMS Force 0.000168 0.000300 YES Maximum Displacement 0.034035 0.001800 NO RMS Displacement 0.011646 0.001200 NO Predicted change in Energy=-1.703346D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.167693 -0.012443 -0.034478 2 1 0 -1.890525 0.112220 0.778680 3 1 0 -1.686406 -0.170598 -0.992281 4 8 0 -0.317141 -1.129355 0.243689 5 8 0 -0.339435 1.152796 -0.120675 6 6 0 0.974115 -0.645630 0.080719 7 1 0 1.772011 -1.367205 0.159226 8 6 0 0.961097 0.666622 -0.130115 9 1 0 1.746534 1.392780 -0.269924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095105 0.000000 3 H 1.100665 1.804981 0.000000 4 O 1.431190 2.074430 2.078875 0.000000 5 O 1.432209 2.073046 2.079759 2.311162 0.000000 6 C 2.236411 3.044281 2.907809 1.388485 2.236137 7 H 3.242647 3.998324 3.836467 2.104344 3.299539 8 C 2.236520 3.043849 2.907497 2.235879 1.388466 9 H 3.243887 3.995949 3.840707 3.299047 2.105026 6 7 8 9 6 C 0.000000 7 H 1.078644 0.000000 8 C 1.329145 2.208564 0.000000 9 H 2.207871 2.793266 1.078778 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 1.148723 -0.000229 0.052106 2 1 0 1.879536 0.002172 -0.763468 3 1 0 1.657996 -0.000707 1.027863 4 8 0 0.310537 -1.155325 -0.055156 5 8 0 0.310005 1.155837 -0.054138 6 6 0 -0.986389 -0.664766 0.017119 7 1 0 -1.777402 -1.397551 0.045342 8 6 0 -0.986511 0.664378 0.019012 9 1 0 -1.779402 1.395695 0.035199 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9031691 8.5600641 4.5033089 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 177.3543535180 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\dioxole_llt15_q2_freq_631G_redo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000008 0.000952 0.000396 Ang= -0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110339989 A.U. after 10 cycles NFock= 10 Conv=0.66D-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 0.001979428 0.000580050 0.000837197 2 1 -0.000477329 -0.000170217 0.000149712 3 1 -0.000030054 -0.000098108 -0.000778643 4 8 -0.000581728 0.000693146 0.000007643 5 8 -0.000460638 -0.001015623 0.000216116 6 6 -0.000324022 -0.000420911 -0.000526956 7 1 0.000077011 0.000494907 0.000145373 8 6 -0.000101771 0.000400265 0.000133284 9 1 -0.000080897 -0.000463510 -0.000183725 ------------------------------------------------------------------- Cartesian Forces: Max 0.001979428 RMS 0.000584876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001058361 RMS 0.000337139 Search for a local minimum. Step number 8 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -2.95D-05 DEPred=-1.70D-05 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 8.64D-02 DXNew= 2.7368D+00 2.5932D-01 Trust test= 1.73D+00 RLast= 8.64D-02 DXMaxT set to 1.63D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00079 0.01397 0.02386 0.03256 0.09000 Eigenvalues --- 0.10004 0.12182 0.12977 0.15846 0.18192 Eigenvalues --- 0.23309 0.26137 0.33755 0.34637 0.36305 Eigenvalues --- 0.37225 0.37497 0.42377 0.44223 0.53034 Eigenvalues --- 0.76728 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-8.71091502D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.74871 -1.22446 -0.52425 Iteration 1 RMS(Cart)= 0.04864691 RMS(Int)= 0.00207740 Iteration 2 RMS(Cart)= 0.00221721 RMS(Int)= 0.00107652 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00107652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06945 0.00041 -0.00545 -0.00260 -0.00806 2.06139 R2 2.07995 0.00071 -0.00190 0.00113 -0.00076 2.07919 R3 2.70456 -0.00084 0.00073 -0.00217 -0.00192 2.70264 R4 2.70648 -0.00106 0.00561 0.00123 0.00636 2.71285 R5 2.62386 -0.00020 0.00210 0.00187 0.00416 2.62801 R6 2.62382 -0.00034 0.00306 0.00173 0.00501 2.62883 R7 2.03834 -0.00026 0.00117 0.00029 0.00145 2.03980 R8 2.51172 -0.00033 0.00039 0.00057 0.00155 2.51327 R9 2.03860 -0.00035 0.00149 0.00048 0.00197 2.04056 A1 1.92992 0.00004 0.00255 0.00138 0.00386 1.93378 A2 1.91430 -0.00014 0.00027 0.00094 0.00206 1.91636 A3 1.91112 0.00019 -0.00758 0.00052 -0.00619 1.90492 A4 1.91460 -0.00021 0.00569 0.00008 0.00645 1.92105 A5 1.91460 -0.00027 0.00217 -0.00021 0.00268 1.91729 A6 1.87858 0.00040 -0.00323 -0.00282 -0.00931 1.86927 A7 1.83174 -0.00020 -0.00312 -0.00405 -0.01060 1.82114 A8 1.83093 -0.00005 -0.00569 -0.00430 -0.01327 1.81766 A9 2.03345 0.00042 -0.00652 -0.00097 -0.00685 2.02660 A10 1.93207 -0.00005 -0.00116 -0.00088 -0.00336 1.92871 A11 2.31754 -0.00037 0.00766 0.00172 0.01002 2.32756 A12 1.93242 -0.00010 0.00026 -0.00202 -0.00319 1.92923 A13 2.03438 0.00032 -0.00434 0.00018 -0.00370 2.03068 A14 2.31584 -0.00022 0.00359 0.00147 0.00554 2.32138 D1 -2.25423 -0.00042 -0.05722 -0.06455 -0.12123 -2.37546 D2 1.90601 -0.00024 -0.06417 -0.06692 -0.13155 1.77445 D3 -0.17629 -0.00003 -0.06810 -0.06505 -0.13291 -0.30921 D4 2.25720 0.00023 0.06180 0.06500 0.12629 2.38349 D5 -1.90508 0.00023 0.06150 0.06691 0.12881 -1.77626 D6 0.17722 0.00005 0.06768 0.06523 0.13260 0.30982 D7 -3.04659 -0.00009 0.04177 0.03320 0.07495 -2.97164 D8 0.10990 -0.00003 0.04317 0.04075 0.08365 0.19355 D9 -0.11252 -0.00001 -0.04223 -0.04101 -0.08282 -0.19535 D10 3.06013 -0.00009 -0.02592 -0.03073 -0.05647 3.00366 D11 0.00176 0.00002 -0.00044 0.00029 -0.00001 0.00175 D12 3.10556 0.00012 -0.02044 -0.01227 -0.03259 3.07297 D13 -3.12168 0.00008 0.00144 0.00953 0.01098 -3.11070 D14 -0.01788 0.00019 -0.01856 -0.00303 -0.02160 -0.03948 Item Value Threshold Converged? Maximum Force 0.001058 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.143085 0.001800 NO RMS Displacement 0.049025 0.001200 NO Predicted change in Energy=-5.743028D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.163923 -0.013236 -0.022625 2 1 0 -1.936431 0.108415 0.737879 3 1 0 -1.613464 -0.176818 -1.013447 4 8 0 -0.316377 -1.113272 0.319406 5 8 0 -0.340089 1.162128 -0.049083 6 6 0 0.970312 -0.646134 0.074009 7 1 0 1.758863 -1.382097 0.114975 8 6 0 0.956546 0.666444 -0.139889 9 1 0 1.737122 1.393759 -0.306385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090841 0.000000 3 H 1.100261 1.803555 0.000000 4 O 1.430175 2.071766 2.082278 0.000000 5 O 1.435577 2.068315 2.084288 2.305166 0.000000 6 C 2.228196 3.075585 2.842308 1.390685 2.236541 7 H 3.230386 4.032969 3.754814 2.102541 3.302362 8 C 2.229822 3.074279 2.842384 2.235771 1.391119 9 H 3.236699 4.029590 3.767370 3.300557 2.105865 6 7 8 9 6 C 0.000000 7 H 1.079413 0.000000 8 C 1.329964 2.214766 0.000000 9 H 2.212208 2.807738 1.079818 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 1.142509 0.002143 0.092350 2 1 0 1.938850 0.013023 -0.653074 3 1 0 1.560169 0.004007 1.110255 4 8 0 0.317119 -1.150313 -0.097327 5 8 0 0.307377 1.154831 -0.094060 6 6 0 -0.981335 -0.668879 0.030117 7 1 0 -1.761211 -1.413375 0.081620 8 6 0 -0.986913 0.661069 0.033320 9 1 0 -1.779337 1.394202 0.057575 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9159194 8.5399432 4.5256869 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 177.3835221739 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\dioxole_llt15_q2_freq_631G_redo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000194 0.004243 -0.002015 Ang= -0.54 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110353256 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005383081 0.002843443 0.003682961 2 1 -0.001443306 -0.000478716 0.001121972 3 1 0.000518887 -0.000420535 -0.002093498 4 8 -0.001707699 0.001226183 -0.001737458 5 8 -0.001115873 -0.003472713 -0.001228454 6 6 -0.000994820 -0.001686070 -0.000274977 7 1 0.000411410 0.001594719 0.000180815 8 6 -0.000859797 0.001821071 0.000758332 9 1 -0.000191883 -0.001427383 -0.000409692 ------------------------------------------------------------------- Cartesian Forces: Max 0.005383081 RMS 0.001873848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003464124 RMS 0.001081069 Search for a local minimum. Step number 9 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.33D-05 DEPred=-5.74D-05 R= 2.31D-01 Trust test= 2.31D-01 RLast= 3.53D-01 DXMaxT set to 1.63D+00 ITU= 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00194 0.01317 0.02389 0.03184 0.08810 Eigenvalues --- 0.10149 0.12208 0.12859 0.15841 0.18193 Eigenvalues --- 0.23377 0.26200 0.33770 0.34579 0.36257 Eigenvalues --- 0.37211 0.37494 0.41930 0.44405 0.53341 Eigenvalues --- 0.66237 RFO step: Lambda=-4.78630887D-05 EMin= 1.93841128D-03 Quartic linear search produced a step of -0.39399. Iteration 1 RMS(Cart)= 0.01248102 RMS(Int)= 0.00033256 Iteration 2 RMS(Cart)= 0.00014925 RMS(Int)= 0.00030847 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06139 0.00175 0.00317 0.00060 0.00377 2.06516 R2 2.07919 0.00174 0.00030 0.00180 0.00210 2.08129 R3 2.70264 -0.00214 0.00076 -0.00218 -0.00129 2.70135 R4 2.71285 -0.00346 -0.00251 -0.00334 -0.00572 2.70713 R5 2.62801 -0.00061 -0.00164 -0.00026 -0.00195 2.62607 R6 2.62883 -0.00144 -0.00198 0.00033 -0.00171 2.62712 R7 2.03980 -0.00078 -0.00057 -0.00032 -0.00089 2.03891 R8 2.51327 -0.00051 -0.00061 -0.00005 -0.00082 2.51245 R9 2.04056 -0.00104 -0.00077 -0.00051 -0.00129 2.03927 A1 1.93378 0.00055 -0.00152 0.00004 -0.00146 1.93232 A2 1.91636 -0.00042 -0.00081 0.00028 -0.00077 1.91559 A3 1.90492 0.00073 0.00244 0.00103 0.00323 1.90815 A4 1.92105 -0.00123 -0.00254 -0.00019 -0.00294 1.91811 A5 1.91729 -0.00113 -0.00106 -0.00135 -0.00263 1.91466 A6 1.86927 0.00155 0.00367 0.00021 0.00481 1.87408 A7 1.82114 -0.00079 0.00418 -0.00280 0.00236 1.82350 A8 1.81766 -0.00015 0.00523 -0.00254 0.00362 1.82128 A9 2.02660 0.00151 0.00270 0.00273 0.00524 2.03184 A10 1.92871 -0.00021 0.00132 -0.00097 0.00074 1.92944 A11 2.32756 -0.00129 -0.00395 -0.00200 -0.00613 2.32142 A12 1.92923 -0.00012 0.00126 -0.00068 0.00096 1.93019 A13 2.03068 0.00095 0.00146 0.00210 0.00339 2.03408 A14 2.32138 -0.00081 -0.00218 -0.00118 -0.00354 2.31784 D1 -2.37546 -0.00087 0.04776 -0.02038 0.02724 -2.34822 D2 1.77445 -0.00047 0.05183 -0.02048 0.03148 1.80594 D3 -0.30921 0.00067 0.05237 -0.01887 0.03345 -0.27575 D4 2.38349 0.00023 -0.04976 0.01789 -0.03173 2.35176 D5 -1.77626 0.00066 -0.05075 0.01774 -0.03314 -1.80940 D6 0.30982 -0.00054 -0.05224 0.01688 -0.03531 0.27450 D7 -2.97164 -0.00059 -0.02953 0.00495 -0.02459 -2.99623 D8 0.19355 -0.00071 -0.03296 0.01361 -0.01924 0.17431 D9 -0.19535 0.00047 0.03263 -0.00823 0.02428 -0.17107 D10 3.00366 0.00011 0.02225 -0.01183 0.01031 3.01397 D11 0.00175 0.00007 0.00000 -0.00351 -0.00354 -0.00179 D12 3.07297 0.00060 0.01284 0.00107 0.01384 3.08682 D13 -3.11070 -0.00013 -0.00432 0.00710 0.00278 -3.10792 D14 -0.03948 0.00040 0.00851 0.01167 0.02016 -0.01931 Item Value Threshold Converged? Maximum Force 0.003464 0.000450 NO RMS Force 0.001081 0.000300 NO Maximum Displacement 0.037502 0.001800 NO RMS Displacement 0.012474 0.001200 NO Predicted change in Energy=-5.822859D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.164072 -0.012326 -0.024663 2 1 0 -1.926211 0.108611 0.749168 3 1 0 -1.630699 -0.173717 -1.009157 4 8 0 -0.317436 -1.117556 0.299561 5 8 0 -0.340863 1.159325 -0.066632 6 6 0 0.970379 -0.646598 0.074019 7 1 0 1.764220 -1.375341 0.127559 8 6 0 0.957116 0.666208 -0.135780 9 1 0 1.740124 1.390583 -0.299235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092838 0.000000 3 H 1.101370 1.805199 0.000000 4 O 1.429491 2.072145 2.080441 0.000000 5 O 1.432551 2.069506 2.080632 2.306259 0.000000 6 C 2.228883 3.068615 2.857007 1.389654 2.236179 7 H 3.233555 4.025891 3.776440 2.104598 3.300548 8 C 2.229842 3.067185 2.857454 2.235132 1.390214 9 H 3.236959 4.023011 3.783315 3.298919 2.106678 6 7 8 9 6 C 0.000000 7 H 1.078943 0.000000 8 C 1.329530 2.211037 0.000000 9 H 2.209509 2.798762 1.079138 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 1.142957 -0.001626 0.081593 2 1 0 1.925496 0.003400 -0.681233 3 1 0 1.583101 -0.001161 1.091192 4 8 0 0.311879 -1.152517 -0.086351 5 8 0 0.312280 1.153741 -0.083647 6 6 0 -0.984325 -0.664736 0.027950 7 1 0 -1.772243 -1.400672 0.069169 8 6 0 -0.984301 0.664794 0.028179 9 1 0 -1.775617 1.398049 0.054520 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9208221 8.5525529 4.5227789 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 177.4478388447 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\dioxole_llt15_q2_freq_631G_redo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000116 -0.000964 0.002133 Ang= 0.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110421705 A.U. after 10 cycles NFock= 10 Conv=0.92D-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 0.002569282 0.001735848 0.002108866 2 1 -0.000784427 -0.000399261 0.000467307 3 1 0.000334647 -0.000341855 -0.001244687 4 8 -0.000961589 0.000611213 -0.000867527 5 8 -0.000157876 -0.001961823 -0.000344746 6 6 -0.000519816 -0.001030333 -0.000032306 7 1 0.000210574 0.000898457 0.000089503 8 6 -0.000580764 0.001265220 0.000065248 9 1 -0.000110030 -0.000777468 -0.000241658 ------------------------------------------------------------------- Cartesian Forces: Max 0.002569282 RMS 0.001012623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001660785 RMS 0.000581983 Search for a local minimum. Step number 10 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -6.84D-05 DEPred=-5.82D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 9.34D-02 DXNew= 2.7368D+00 2.8009D-01 Trust test= 1.18D+00 RLast= 9.34D-02 DXMaxT set to 1.63D+00 ITU= 1 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00188 0.01188 0.02384 0.03302 0.08607 Eigenvalues --- 0.10325 0.12417 0.13181 0.13668 0.15928 Eigenvalues --- 0.22945 0.26279 0.32339 0.33904 0.34808 Eigenvalues --- 0.36590 0.37446 0.37654 0.43866 0.45627 Eigenvalues --- 0.54161 RFO step: Lambda=-8.23760888D-05 EMin= 1.87670657D-03 Quartic linear search produced a step of 0.54186. Iteration 1 RMS(Cart)= 0.01929642 RMS(Int)= 0.00031465 Iteration 2 RMS(Cart)= 0.00033592 RMS(Int)= 0.00013877 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06516 0.00083 0.00204 -0.00029 0.00175 2.06691 R2 2.08129 0.00102 0.00114 0.00427 0.00540 2.08669 R3 2.70135 -0.00110 -0.00070 -0.00454 -0.00532 2.69603 R4 2.70713 -0.00166 -0.00310 -0.00627 -0.00942 2.69771 R5 2.62607 -0.00025 -0.00106 0.00030 -0.00073 2.62534 R6 2.62712 -0.00100 -0.00093 0.00037 -0.00053 2.62660 R7 2.03891 -0.00045 -0.00048 -0.00062 -0.00110 2.03781 R8 2.51245 -0.00014 -0.00044 0.00061 0.00024 2.51269 R9 2.03927 -0.00057 -0.00070 -0.00093 -0.00163 2.03765 A1 1.93232 0.00029 -0.00079 0.00203 0.00123 1.93355 A2 1.91559 -0.00027 -0.00042 0.00080 0.00046 1.91605 A3 1.90815 0.00059 0.00175 0.00359 0.00542 1.91357 A4 1.91811 -0.00074 -0.00159 -0.00250 -0.00399 1.91413 A5 1.91466 -0.00056 -0.00142 -0.00288 -0.00419 1.91046 A6 1.87408 0.00071 0.00260 -0.00111 0.00107 1.87515 A7 1.82350 -0.00044 0.00128 -0.00779 -0.00690 1.81660 A8 1.82128 0.00006 0.00196 -0.00722 -0.00565 1.81563 A9 2.03184 0.00082 0.00284 0.00587 0.00870 2.04054 A10 1.92944 -0.00007 0.00040 -0.00242 -0.00223 1.92722 A11 2.32142 -0.00075 -0.00332 -0.00399 -0.00731 2.31411 A12 1.93019 -0.00014 0.00052 -0.00220 -0.00184 1.92835 A13 2.03408 0.00055 0.00184 0.00444 0.00632 2.04039 A14 2.31784 -0.00040 -0.00192 -0.00222 -0.00411 2.31373 D1 -2.34822 -0.00060 0.01476 -0.06623 -0.05142 -2.39965 D2 1.80594 -0.00030 0.01706 -0.06766 -0.05067 1.75527 D3 -0.27575 0.00037 0.01813 -0.06213 -0.04404 -0.31979 D4 2.35176 0.00020 -0.01719 0.06316 0.04593 2.39769 D5 -1.80940 0.00057 -0.01795 0.06613 0.04823 -1.76117 D6 0.27450 -0.00021 -0.01913 0.06086 0.04174 0.31624 D7 -2.99623 -0.00030 -0.01333 0.02347 0.00990 -2.98633 D8 0.17431 -0.00041 -0.01042 0.03969 0.02919 0.20350 D9 -0.17107 0.00013 0.01315 -0.03626 -0.02300 -0.19407 D10 3.01397 -0.00001 0.00559 -0.03668 -0.03114 2.98284 D11 -0.00179 0.00014 -0.00192 -0.00224 -0.00419 -0.00598 D12 3.08682 0.00035 0.00750 -0.00150 0.00603 3.09285 D13 -3.10792 -0.00003 0.00151 0.01740 0.01878 -3.08914 D14 -0.01931 0.00017 0.01093 0.01814 0.02900 0.00968 Item Value Threshold Converged? Maximum Force 0.001661 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.062486 0.001800 NO RMS Displacement 0.019385 0.001200 NO Predicted change in Energy=-5.561518D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.159833 -0.009778 -0.017154 2 1 0 -1.944706 0.103486 0.736150 3 1 0 -1.597632 -0.170925 -1.017997 4 8 0 -0.319818 -1.111728 0.322689 5 8 0 -0.342613 1.160540 -0.038305 6 6 0 0.964999 -0.648418 0.068412 7 1 0 1.763197 -1.371909 0.116388 8 6 0 0.952476 0.665405 -0.135809 9 1 0 1.736490 1.382515 -0.319534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093764 0.000000 3 H 1.104230 1.809086 0.000000 4 O 1.426679 2.070737 2.077344 0.000000 5 O 1.427564 2.069745 2.075493 2.300877 0.000000 6 C 2.220381 3.078573 2.824068 1.389269 2.234629 7 H 3.227590 4.038494 3.744912 2.109314 3.297220 8 C 2.220765 3.077292 2.825023 2.233194 1.389935 9 H 3.227786 4.037522 3.743982 3.295771 2.109746 6 7 8 9 6 C 0.000000 7 H 1.078360 0.000000 8 C 1.329660 2.207152 0.000000 9 H 2.206897 2.788834 1.078277 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 1.136299 -0.004975 0.093942 2 1 0 1.947856 -0.006402 -0.639334 3 1 0 1.537681 -0.005137 1.122638 4 8 0 0.309187 -1.151299 -0.099029 5 8 0 0.318761 1.149558 -0.097437 6 6 0 -0.984009 -0.661291 0.033647 7 1 0 -1.779900 -1.387941 0.071034 8 6 0 -0.978967 0.668355 0.030097 9 1 0 -1.769158 1.400873 0.071281 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9530100 8.5670282 4.5452280 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 177.6998349010 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\dioxole_llt15_q2_freq_631G_redo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000148 0.001994 0.001950 Ang= 0.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110472935 A.U. after 11 cycles NFock= 11 Conv=0.43D-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 -0.001157446 0.000604895 0.000478401 2 1 0.000068434 -0.000225557 -0.000106487 3 1 0.000364984 -0.000227204 0.000009534 4 8 -0.000083259 -0.000654670 -0.000332264 5 8 0.000855305 -0.000016281 -0.000039039 6 6 0.000122241 -0.000214953 0.000622068 7 1 0.000020891 -0.000007436 -0.000113682 8 6 -0.000254894 0.000676757 -0.000521066 9 1 0.000063744 0.000064449 0.000002535 ------------------------------------------------------------------- Cartesian Forces: Max 0.001157446 RMS 0.000418541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000524226 RMS 0.000217586 Search for a local minimum. Step number 11 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -5.12D-05 DEPred=-5.56D-05 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 2.7368D+00 3.9707D-01 Trust test= 9.21D-01 RLast= 1.32D-01 DXMaxT set to 1.63D+00 ITU= 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00156 0.01202 0.02384 0.03252 0.08541 Eigenvalues --- 0.10170 0.12045 0.12505 0.13352 0.15930 Eigenvalues --- 0.22642 0.26126 0.32444 0.33804 0.34762 Eigenvalues --- 0.36735 0.37435 0.37631 0.43368 0.45980 Eigenvalues --- 0.54735 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-3.75837366D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93776 0.06224 Iteration 1 RMS(Cart)= 0.00148935 RMS(Int)= 0.00000753 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000680 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06691 -0.00015 -0.00011 -0.00056 -0.00067 2.06625 R2 2.08669 -0.00012 -0.00034 -0.00006 -0.00040 2.08630 R3 2.69603 0.00037 0.00033 0.00093 0.00127 2.69730 R4 2.69771 0.00052 0.00059 0.00068 0.00127 2.69897 R5 2.62534 0.00030 0.00005 0.00058 0.00062 2.62596 R6 2.62660 -0.00037 0.00003 -0.00079 -0.00076 2.62584 R7 2.03781 0.00002 0.00007 -0.00002 0.00004 2.03785 R8 2.51269 0.00052 -0.00002 0.00072 0.00070 2.51339 R9 2.03765 0.00009 0.00010 0.00011 0.00021 2.03786 A1 1.93355 0.00014 -0.00008 0.00170 0.00162 1.93517 A2 1.91605 -0.00005 -0.00003 0.00031 0.00028 1.91633 A3 1.91357 0.00038 -0.00034 0.00218 0.00184 1.91541 A4 1.91413 -0.00035 0.00025 -0.00323 -0.00298 1.91114 A5 1.91046 -0.00003 0.00026 -0.00063 -0.00038 1.91009 A6 1.87515 -0.00010 -0.00007 -0.00040 -0.00045 1.87470 A7 1.81660 -0.00011 0.00043 -0.00062 -0.00017 1.81643 A8 1.81563 0.00025 0.00035 -0.00007 0.00030 1.81593 A9 2.04054 -0.00004 -0.00054 0.00036 -0.00019 2.04034 A10 1.92722 0.00014 0.00014 0.00041 0.00055 1.92776 A11 2.31411 -0.00009 0.00046 -0.00045 0.00000 2.31411 A12 1.92835 -0.00011 0.00011 -0.00039 -0.00027 1.92809 A13 2.04039 0.00005 -0.00039 0.00025 -0.00015 2.04024 A14 2.31373 0.00006 0.00026 -0.00003 0.00022 2.31395 D1 -2.39965 -0.00010 0.00320 -0.00382 -0.00062 -2.40027 D2 1.75527 -0.00002 0.00315 -0.00405 -0.00089 1.75437 D3 -0.31979 0.00027 0.00274 -0.00127 0.00148 -0.31832 D4 2.39769 0.00000 -0.00286 0.00563 0.00278 2.40046 D5 -1.76117 0.00040 -0.00300 0.00872 0.00571 -1.75545 D6 0.31624 -0.00009 -0.00260 0.00427 0.00167 0.31791 D7 -2.98633 -0.00004 -0.00062 0.00348 0.00288 -2.98345 D8 0.20350 -0.00024 -0.00182 -0.00221 -0.00402 0.19947 D9 -0.19407 -0.00005 0.00143 -0.00572 -0.00429 -0.19836 D10 2.98284 0.00001 0.00194 -0.00142 0.00052 2.98336 D11 -0.00598 0.00018 0.00026 0.00509 0.00536 -0.00062 D12 3.09285 0.00011 -0.00038 -0.00010 -0.00048 3.09237 D13 -3.08914 -0.00007 -0.00117 -0.00185 -0.00301 -3.09215 D14 0.00968 -0.00013 -0.00180 -0.00705 -0.00885 0.00084 Item Value Threshold Converged? Maximum Force 0.000524 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.004978 0.001800 NO RMS Displacement 0.001489 0.001200 NO Predicted change in Energy=-5.158992D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.160459 -0.009180 -0.016301 2 1 0 -1.946215 0.102834 0.735754 3 1 0 -1.594998 -0.171322 -1.018173 4 8 0 -0.320342 -1.112129 0.322862 5 8 0 -0.341932 1.161053 -0.036898 6 6 0 0.964908 -0.648145 0.070212 7 1 0 1.762727 -1.372285 0.115145 8 6 0 0.952372 0.665552 -0.137213 9 1 0 1.736497 1.382810 -0.320548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093410 0.000000 3 H 1.104021 1.809634 0.000000 4 O 1.427349 2.071250 2.075631 0.000000 5 O 1.428235 2.071362 2.075644 2.301576 0.000000 6 C 2.221024 3.079213 2.822244 1.389597 2.234391 7 H 3.228057 4.039478 3.741797 2.109503 3.297045 8 C 2.221247 3.079046 2.822329 2.234193 1.389535 9 H 3.228398 4.039366 3.741773 3.296860 2.109384 6 7 8 9 6 C 0.000000 7 H 1.078384 0.000000 8 C 1.330031 2.207519 0.000000 9 H 2.207447 2.789456 1.078389 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 1.136828 0.000470 0.093994 2 1 0 1.949544 0.001639 -0.637469 3 1 0 1.534468 0.001231 1.123918 4 8 0 0.314795 -1.150409 -0.098525 5 8 0 0.312951 1.151166 -0.098310 6 6 0 -0.981005 -0.665764 0.031867 7 1 0 -1.773397 -1.396116 0.072019 8 6 0 -0.981994 0.664267 0.031515 9 1 0 -1.775557 1.393339 0.071951 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9513937 8.5619598 4.5435134 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 177.6677716056 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\dioxole_llt15_q2_freq_631G_redo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000011 0.000120 -0.002309 Ang= 0.27 deg. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110478790 A.U. after 8 cycles NFock= 8 Conv=0.83D-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 -0.000188899 0.000337473 0.000012867 2 1 0.000016672 -0.000041528 0.000022666 3 1 0.000085654 -0.000038830 -0.000004335 4 8 0.000149356 -0.000201329 -0.000020641 5 8 0.000086833 -0.000121211 -0.000040712 6 6 -0.000079097 -0.000093972 0.000089369 7 1 0.000018064 0.000017241 -0.000022314 8 6 -0.000118870 0.000166656 -0.000032095 9 1 0.000030288 -0.000024499 -0.000004805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337473 RMS 0.000108345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200693 RMS 0.000051782 Search for a local minimum. Step number 12 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -5.86D-06 DEPred=-5.16D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-02 DXNew= 2.7368D+00 4.5219D-02 Trust test= 1.13D+00 RLast= 1.51D-02 DXMaxT set to 1.63D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00164 0.01204 0.02373 0.03236 0.08544 Eigenvalues --- 0.09324 0.11269 0.12539 0.13479 0.15920 Eigenvalues --- 0.22489 0.26176 0.32455 0.33889 0.34583 Eigenvalues --- 0.36423 0.37447 0.37613 0.43756 0.46491 Eigenvalues --- 0.54106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-2.16591213D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16681 -0.15404 -0.01277 Iteration 1 RMS(Cart)= 0.00068061 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06625 0.00000 -0.00009 0.00016 0.00007 2.06632 R2 2.08630 -0.00002 0.00000 -0.00007 -0.00007 2.08623 R3 2.69730 0.00020 0.00014 0.00060 0.00075 2.69804 R4 2.69897 -0.00005 0.00009 -0.00035 -0.00026 2.69872 R5 2.62596 -0.00006 0.00009 -0.00029 -0.00020 2.62576 R6 2.62584 -0.00010 -0.00013 -0.00022 -0.00035 2.62549 R7 2.03785 0.00000 -0.00001 -0.00001 -0.00001 2.03784 R8 2.51339 0.00009 0.00012 0.00003 0.00015 2.51354 R9 2.03786 0.00001 0.00001 -0.00001 0.00000 2.03786 A1 1.93517 0.00005 0.00029 0.00022 0.00050 1.93567 A2 1.91633 -0.00003 0.00005 -0.00030 -0.00024 1.91609 A3 1.91541 0.00005 0.00038 0.00017 0.00055 1.91595 A4 1.91114 -0.00007 -0.00055 -0.00030 -0.00085 1.91029 A5 1.91009 -0.00001 -0.00012 -0.00006 -0.00017 1.90992 A6 1.87470 0.00001 -0.00006 0.00026 0.00020 1.87489 A7 1.81643 -0.00006 -0.00012 0.00015 0.00003 1.81646 A8 1.81593 0.00003 -0.00002 0.00038 0.00035 1.81629 A9 2.04034 0.00002 0.00008 0.00019 0.00027 2.04061 A10 1.92776 0.00003 0.00006 0.00015 0.00021 1.92798 A11 2.31411 -0.00004 -0.00009 -0.00033 -0.00043 2.31368 A12 1.92809 0.00001 -0.00007 0.00016 0.00009 1.92818 A13 2.04024 0.00003 0.00006 0.00025 0.00030 2.04054 A14 2.31395 -0.00005 -0.00002 -0.00037 -0.00039 2.31356 D1 -2.40027 -0.00001 -0.00076 0.00258 0.00182 -2.39845 D2 1.75437 -0.00001 -0.00080 0.00270 0.00190 1.75627 D3 -0.31832 0.00004 -0.00032 0.00278 0.00246 -0.31586 D4 2.40046 -0.00002 0.00105 -0.00299 -0.00194 2.39852 D5 -1.75545 0.00007 0.00157 -0.00265 -0.00108 -1.75653 D6 0.31791 -0.00002 0.00081 -0.00288 -0.00207 0.31584 D7 -2.98345 -0.00001 0.00061 -0.00136 -0.00076 -2.98420 D8 0.19947 -0.00004 -0.00030 -0.00163 -0.00193 0.19754 D9 -0.19836 0.00000 -0.00101 0.00189 0.00088 -0.19749 D10 2.98336 0.00000 -0.00031 0.00109 0.00078 2.98414 D11 -0.00062 0.00001 0.00084 -0.00022 0.00062 0.00000 D12 3.09237 0.00002 0.00000 0.00076 0.00076 3.09313 D13 -3.09215 -0.00002 -0.00026 -0.00056 -0.00083 -3.09297 D14 0.00084 -0.00001 -0.00111 0.00042 -0.00069 0.00015 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.002205 0.001800 NO RMS Displacement 0.000681 0.001200 YES Predicted change in Energy=-3.059226D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.160666 -0.008901 -0.016365 2 1 0 -1.945741 0.102780 0.736507 3 1 0 -1.595619 -0.171252 -1.017984 4 8 0 -0.320405 -1.112589 0.321695 5 8 0 -0.341923 1.160998 -0.037913 6 6 0 0.964870 -0.648127 0.070630 7 1 0 1.763001 -1.371911 0.115588 8 6 0 0.952304 0.665596 -0.137140 9 1 0 1.736738 1.382592 -0.320177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093449 0.000000 3 H 1.103985 1.809950 0.000000 4 O 1.427744 2.071451 2.075338 0.000000 5 O 1.428099 2.071662 2.075375 2.301951 0.000000 6 C 2.221280 3.078784 2.822870 1.389493 2.234373 7 H 3.228473 4.039186 3.742579 2.109575 3.296952 8 C 2.221300 3.078747 2.822784 2.234336 1.389350 9 H 3.228545 4.039202 3.742455 3.296933 2.109410 6 7 8 9 6 C 0.000000 7 H 1.078377 0.000000 8 C 1.330110 2.207382 0.000000 9 H 2.207335 2.788883 1.078389 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 1.137022 0.000441 0.093325 2 1 0 1.948866 0.000921 -0.639165 3 1 0 1.535399 0.000851 1.122926 4 8 0 0.314431 -1.150772 -0.097743 5 8 0 0.313153 1.151179 -0.097748 6 6 0 -0.981164 -0.665545 0.031401 7 1 0 -1.774057 -1.395336 0.071705 8 6 0 -0.981769 0.664565 0.031385 9 1 0 -1.775416 1.393547 0.071796 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9517221 8.5609105 4.5427936 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 177.6630052069 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\dioxole_llt15_q2_freq_631G_redo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 -0.000048 0.000123 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110479087 A.U. after 8 cycles NFock= 8 Conv=0.46D-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 -0.000092076 0.000096774 -0.000093466 2 1 0.000024947 -0.000000526 -0.000009761 3 1 -0.000001513 -0.000006054 0.000026936 4 8 0.000108652 -0.000063177 0.000051242 5 8 -0.000006827 -0.000025039 0.000033821 6 6 -0.000053775 0.000014234 -0.000007126 7 1 0.000004844 -0.000008261 -0.000001141 8 6 0.000007113 -0.000009343 -0.000003835 9 1 0.000008636 0.000001393 0.000003330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108652 RMS 0.000043792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101150 RMS 0.000021721 Search for a local minimum. Step number 13 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 DE= -2.96D-07 DEPred=-3.06D-07 R= 9.69D-01 Trust test= 9.69D-01 RLast= 5.73D-03 DXMaxT set to 1.63D+00 ITU= 0 1 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00185 0.01188 0.02371 0.03202 0.08432 Eigenvalues --- 0.09806 0.10818 0.12641 0.13468 0.15889 Eigenvalues --- 0.22233 0.26288 0.30978 0.33392 0.34036 Eigenvalues --- 0.35212 0.37430 0.37609 0.44653 0.45866 Eigenvalues --- 0.54850 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-3.41987284D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.82607 0.23796 -0.05631 -0.00772 Iteration 1 RMS(Cart)= 0.00072610 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06632 -0.00002 -0.00004 -0.00009 -0.00013 2.06619 R2 2.08623 -0.00002 0.00003 -0.00007 -0.00004 2.08619 R3 2.69804 0.00010 -0.00009 0.00037 0.00028 2.69833 R4 2.69872 -0.00002 0.00005 -0.00011 -0.00006 2.69865 R5 2.62576 -0.00004 0.00007 -0.00012 -0.00005 2.62571 R6 2.62549 0.00001 0.00001 -0.00002 -0.00001 2.62548 R7 2.03784 0.00001 0.00000 0.00003 0.00002 2.03786 R8 2.51354 -0.00001 0.00002 0.00002 0.00004 2.51358 R9 2.03786 0.00001 0.00000 0.00002 0.00002 2.03788 A1 1.93567 0.00000 0.00003 0.00019 0.00022 1.93589 A2 1.91609 0.00000 0.00006 -0.00013 -0.00007 1.91602 A3 1.91595 -0.00001 0.00006 -0.00002 0.00004 1.91600 A4 1.91029 0.00001 -0.00007 -0.00004 -0.00012 1.91018 A5 1.90992 0.00003 -0.00003 0.00015 0.00012 1.91004 A6 1.87489 -0.00003 -0.00006 -0.00015 -0.00021 1.87468 A7 1.81646 -0.00001 -0.00007 -0.00020 -0.00027 1.81619 A8 1.81629 0.00001 -0.00009 -0.00008 -0.00017 1.81612 A9 2.04061 -0.00001 0.00001 0.00000 0.00001 2.04062 A10 1.92798 0.00002 -0.00002 0.00002 0.00000 1.92798 A11 2.31368 -0.00001 0.00002 -0.00003 -0.00001 2.31367 A12 1.92818 0.00000 -0.00005 -0.00003 -0.00007 1.92810 A13 2.04054 0.00000 -0.00001 0.00012 0.00010 2.04064 A14 2.31356 -0.00001 0.00005 -0.00010 -0.00005 2.31351 D1 -2.39845 0.00001 -0.00075 -0.00095 -0.00171 -2.40016 D2 1.75627 0.00001 -0.00078 -0.00108 -0.00186 1.75441 D3 -0.31586 -0.00002 -0.00067 -0.00114 -0.00182 -0.31767 D4 2.39852 -0.00001 0.00087 0.00083 0.00170 2.40023 D5 -1.75653 0.00000 0.00093 0.00115 0.00208 -1.75445 D6 0.31584 0.00001 0.00079 0.00109 0.00188 0.31772 D7 -2.98420 0.00001 0.00039 0.00071 0.00110 -2.98310 D8 0.19754 0.00002 0.00030 0.00077 0.00107 0.19862 D9 -0.19749 -0.00001 -0.00060 -0.00064 -0.00125 -0.19873 D10 2.98414 -0.00001 -0.00034 -0.00050 -0.00084 2.98329 D11 0.00000 -0.00001 0.00020 -0.00011 0.00009 0.00009 D12 3.09313 -0.00001 -0.00012 -0.00027 -0.00039 3.09274 D13 -3.09297 0.00000 0.00010 -0.00004 0.00006 -3.09291 D14 0.00015 0.00000 -0.00022 -0.00020 -0.00042 -0.00027 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002238 0.001800 NO RMS Displacement 0.000726 0.001200 YES Predicted change in Energy=-6.451675D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.160641 -0.008801 -0.016202 2 1 0 -1.946363 0.102708 0.735918 3 1 0 -1.594435 -0.171362 -1.018267 4 8 0 -0.320372 -1.112399 0.322764 5 8 0 -0.341934 1.161098 -0.036863 6 6 0 0.964729 -0.648132 0.070588 7 1 0 1.762816 -1.372021 0.114905 8 6 0 0.952158 0.665598 -0.137278 9 1 0 1.736602 1.382498 -0.320725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093380 0.000000 3 H 1.103964 1.810010 0.000000 4 O 1.427893 2.071480 2.075367 0.000000 5 O 1.428067 2.071611 2.075419 2.301866 0.000000 6 C 2.221143 3.079104 2.821743 1.389468 2.234329 7 H 3.228337 4.039616 3.741229 2.109569 3.296923 8 C 2.221124 3.079081 2.821662 2.234333 1.389344 9 H 3.228384 4.039627 3.741236 3.296927 2.109480 6 7 8 9 6 C 0.000000 7 H 1.078389 0.000000 8 C 1.330132 2.207409 0.000000 9 H 2.207344 2.788877 1.078402 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 1.136928 0.000316 0.093902 2 1 0 1.949625 0.000601 -0.637536 3 1 0 1.533802 0.000527 1.124061 4 8 0 0.314228 -1.150812 -0.098317 5 8 0 0.313385 1.151054 -0.098326 6 6 0 -0.981192 -0.665380 0.031539 7 1 0 -1.774202 -1.395038 0.072252 8 6 0 -0.981570 0.664752 0.031594 9 1 0 -1.775130 1.393839 0.072159 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9522034 8.5604882 4.5432650 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 177.6645807962 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\dioxole_llt15_q2_freq_631G_redo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000066 0.000087 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110479136 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012871 0.000040112 -0.000034211 2 1 0.000006717 0.000004815 0.000001903 3 1 -0.000007332 0.000000897 0.000010181 4 8 0.000035261 -0.000016883 0.000013664 5 8 -0.000052851 -0.000015585 0.000006087 6 6 -0.000034340 0.000010560 -0.000013313 7 1 0.000004334 0.000000166 0.000004205 8 6 0.000036441 -0.000023372 0.000011226 9 1 -0.000001102 -0.000000709 0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052851 RMS 0.000020611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035496 RMS 0.000010733 Search for a local minimum. Step number 14 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 DE= -4.95D-08 DEPred=-6.45D-08 R= 7.67D-01 Trust test= 7.67D-01 RLast= 5.07D-03 DXMaxT set to 1.63D+00 ITU= 0 0 1 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00270 0.01244 0.02384 0.03182 0.08158 Eigenvalues --- 0.09444 0.10480 0.12621 0.13388 0.15954 Eigenvalues --- 0.21266 0.25824 0.28199 0.33242 0.34092 Eigenvalues --- 0.35331 0.37412 0.37628 0.43687 0.45997 Eigenvalues --- 0.55108 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.08431 0.06068 -0.20167 0.04995 0.00673 Iteration 1 RMS(Cart)= 0.00024996 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06619 0.00000 0.00003 -0.00002 0.00001 2.06620 R2 2.08619 -0.00001 -0.00003 -0.00001 -0.00004 2.08615 R3 2.69833 0.00003 0.00010 0.00004 0.00013 2.69846 R4 2.69865 -0.00004 -0.00005 -0.00005 -0.00010 2.69856 R5 2.62571 -0.00002 -0.00006 -0.00002 -0.00008 2.62564 R6 2.62548 0.00003 -0.00001 0.00005 0.00005 2.62553 R7 2.03786 0.00000 0.00000 0.00000 0.00001 2.03787 R8 2.51358 -0.00002 -0.00002 -0.00002 -0.00003 2.51355 R9 2.03788 0.00000 0.00000 -0.00001 0.00000 2.03788 A1 1.93589 0.00000 -0.00001 -0.00002 -0.00003 1.93586 A2 1.91602 0.00000 -0.00006 -0.00001 -0.00007 1.91595 A3 1.91600 -0.00001 -0.00006 -0.00001 -0.00007 1.91593 A4 1.91018 0.00000 0.00006 -0.00004 0.00002 1.91020 A5 1.91004 0.00001 0.00003 0.00007 0.00011 1.91015 A6 1.87468 0.00000 0.00003 0.00001 0.00004 1.87472 A7 1.81619 0.00000 0.00004 -0.00001 0.00003 1.81621 A8 1.81612 0.00000 0.00006 0.00002 0.00008 1.81620 A9 2.04062 0.00000 -0.00001 0.00000 -0.00001 2.04061 A10 1.92798 0.00001 0.00001 0.00005 0.00006 1.92804 A11 2.31367 -0.00001 -0.00001 -0.00005 -0.00006 2.31361 A12 1.92810 0.00000 0.00003 -0.00004 -0.00001 1.92810 A13 2.04064 0.00000 0.00002 0.00000 0.00002 2.04066 A14 2.31351 0.00000 -0.00004 0.00004 0.00000 2.31351 D1 -2.40016 0.00001 0.00050 0.00007 0.00057 -2.39958 D2 1.75441 0.00001 0.00051 0.00013 0.00064 1.75506 D3 -0.31767 -0.00001 0.00042 0.00006 0.00048 -0.31719 D4 2.40023 0.00000 -0.00060 -0.00004 -0.00064 2.39959 D5 -1.75445 -0.00001 -0.00063 -0.00002 -0.00065 -1.75510 D6 0.31772 0.00000 -0.00052 -0.00002 -0.00054 0.31718 D7 -2.98310 0.00000 -0.00025 -0.00015 -0.00039 -2.98350 D8 0.19862 0.00001 -0.00016 -0.00008 -0.00024 0.19838 D9 -0.19873 0.00000 0.00042 -0.00002 0.00039 -0.19834 D10 2.98329 0.00000 0.00022 0.00000 0.00022 2.98351 D11 0.00009 -0.00001 -0.00018 0.00006 -0.00012 -0.00002 D12 3.09274 0.00000 0.00006 0.00003 0.00010 3.09283 D13 -3.09291 0.00000 -0.00007 0.00014 0.00007 -3.09284 D14 -0.00027 0.00000 0.00017 0.00011 0.00029 0.00001 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000816 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-1.089612D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0934 -DE/DX = 0.0 ! ! R2 R(1,3) 1.104 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4279 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4281 -DE/DX = 0.0 ! ! R5 R(4,6) 1.3895 -DE/DX = 0.0 ! ! R6 R(5,8) 1.3893 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0784 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3301 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0784 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.9182 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.7801 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.7785 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.445 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4371 -DE/DX = 0.0 ! ! A6 A(4,1,5) 107.4113 -DE/DX = 0.0 ! ! A7 A(1,4,6) 104.0599 -DE/DX = 0.0 ! ! A8 A(1,5,8) 104.0559 -DE/DX = 0.0 ! ! A9 A(4,6,7) 116.9191 -DE/DX = 0.0 ! ! A10 A(4,6,8) 110.4649 -DE/DX = 0.0 ! ! A11 A(7,6,8) 132.5636 -DE/DX = 0.0 ! ! A12 A(5,8,6) 110.4723 -DE/DX = 0.0 ! ! A13 A(5,8,9) 116.9201 -DE/DX = 0.0 ! ! A14 A(6,8,9) 132.5545 -DE/DX = 0.0 ! ! D1 D(2,1,4,6) -137.5189 -DE/DX = 0.0 ! ! D2 D(3,1,4,6) 100.5206 -DE/DX = 0.0 ! ! D3 D(5,1,4,6) -18.2014 -DE/DX = 0.0 ! ! D4 D(2,1,5,8) 137.5228 -DE/DX = 0.0 ! ! D5 D(3,1,5,8) -100.5228 -DE/DX = 0.0 ! ! D6 D(4,1,5,8) 18.2043 -DE/DX = 0.0 ! ! D7 D(1,4,6,7) -170.9192 -DE/DX = 0.0 ! ! D8 D(1,4,6,8) 11.3798 -DE/DX = 0.0 ! ! D9 D(1,5,8,6) -11.3866 -DE/DX = 0.0 ! ! D10 D(1,5,8,9) 170.9301 -DE/DX = 0.0 ! ! D11 D(4,6,8,5) 0.0054 -DE/DX = 0.0 ! ! D12 D(4,6,8,9) 177.2008 -DE/DX = 0.0 ! ! D13 D(7,6,8,5) -177.211 -DE/DX = 0.0 ! ! D14 D(7,6,8,9) -0.0156 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.160641 -0.008801 -0.016202 2 1 0 -1.946363 0.102708 0.735918 3 1 0 -1.594435 -0.171362 -1.018267 4 8 0 -0.320372 -1.112399 0.322764 5 8 0 -0.341934 1.161098 -0.036863 6 6 0 0.964729 -0.648132 0.070588 7 1 0 1.762816 -1.372021 0.114905 8 6 0 0.952158 0.665598 -0.137278 9 1 0 1.736602 1.382498 -0.320725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093380 0.000000 3 H 1.103964 1.810010 0.000000 4 O 1.427893 2.071480 2.075367 0.000000 5 O 1.428067 2.071611 2.075419 2.301866 0.000000 6 C 2.221143 3.079104 2.821743 1.389468 2.234329 7 H 3.228337 4.039616 3.741229 2.109569 3.296923 8 C 2.221124 3.079081 2.821662 2.234333 1.389344 9 H 3.228384 4.039627 3.741236 3.296927 2.109480 6 7 8 9 6 C 0.000000 7 H 1.078389 0.000000 8 C 1.330132 2.207409 0.000000 9 H 2.207344 2.788877 1.078402 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 1.136928 0.000316 0.093902 2 1 0 1.949625 0.000601 -0.637536 3 1 0 1.533802 0.000527 1.124061 4 8 0 0.314228 -1.150812 -0.098317 5 8 0 0.313385 1.151054 -0.098326 6 6 0 -0.981192 -0.665380 0.031539 7 1 0 -1.774202 -1.395038 0.072252 8 6 0 -0.981570 0.664752 0.031594 9 1 0 -1.775130 1.393839 0.072159 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9522034 8.5604882 4.5432650 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17676 -19.17676 -10.29283 -10.23518 -10.23428 Alpha occ. eigenvalues -- -1.10933 -1.01366 -0.76947 -0.65007 -0.61312 Alpha occ. eigenvalues -- -0.53938 -0.50518 -0.45207 -0.44142 -0.38871 Alpha occ. eigenvalues -- -0.36716 -0.35246 -0.33768 -0.19594 Alpha virt. eigenvalues -- 0.03794 0.11563 0.11924 0.13058 0.14112 Alpha virt. eigenvalues -- 0.16652 0.16679 0.19472 0.32416 0.39147 Alpha virt. eigenvalues -- 0.48286 0.51816 0.53324 0.54518 0.58043 Alpha virt. eigenvalues -- 0.60431 0.62294 0.66866 0.72947 0.80965 Alpha virt. eigenvalues -- 0.82784 0.83259 0.86842 0.89891 0.96005 Alpha virt. eigenvalues -- 1.00703 1.03436 1.05745 1.05963 1.15371 Alpha virt. eigenvalues -- 1.21344 1.28700 1.39388 1.44128 1.45448 Alpha virt. eigenvalues -- 1.51820 1.57127 1.68536 1.71647 1.86108 Alpha virt. eigenvalues -- 1.91133 1.93720 1.97942 1.99317 2.06417 Alpha virt. eigenvalues -- 2.14235 2.18733 2.24273 2.26754 2.37800 Alpha virt. eigenvalues -- 2.42045 2.52258 2.55135 2.68958 2.71575 Alpha virt. eigenvalues -- 2.72854 2.86868 2.90452 3.10262 3.91129 Alpha virt. eigenvalues -- 4.02928 4.14597 4.29394 4.33728 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17676 -19.17676 -10.29283 -10.23518 -10.23428 1 1 C 1S 0.00001 0.00002 0.99304 0.00001 0.00000 2 2S 0.00014 0.00033 0.04864 -0.00046 0.00000 3 2PX -0.00011 -0.00025 -0.00103 -0.00016 0.00000 4 2PY 0.00038 -0.00017 0.00000 0.00000 0.00001 5 2PZ -0.00004 -0.00009 -0.00016 -0.00008 0.00000 6 3S -0.00111 -0.00258 -0.01356 0.00268 0.00001 7 3PX 0.00030 0.00070 0.00059 -0.00191 -0.00001 8 3PY -0.00109 0.00047 0.00000 0.00000 0.00029 9 3PZ 0.00014 0.00033 -0.00044 0.00031 0.00000 10 4XX 0.00007 0.00016 -0.00871 0.00026 0.00000 11 4YY 0.00015 0.00035 -0.00873 0.00005 0.00000 12 4ZZ 0.00002 0.00004 -0.00882 -0.00011 0.00000 13 4XY -0.00017 0.00008 0.00000 0.00000 0.00007 14 4XZ 0.00002 0.00004 0.00000 0.00008 0.00000 15 4YZ -0.00006 0.00002 0.00000 0.00000 -0.00003 16 2 H 1S 0.00007 0.00016 -0.00019 -0.00001 0.00000 17 2S 0.00005 0.00013 0.00235 0.00035 0.00000 18 3 H 1S 0.00005 0.00012 -0.00007 -0.00024 0.00000 19 2S -0.00001 -0.00001 0.00285 -0.00005 0.00000 20 4 O 1S -0.36562 0.92294 -0.00007 0.00004 -0.00005 21 2S -0.00942 0.02401 0.00000 0.00043 0.00011 22 2PX 0.00012 -0.00027 -0.00010 0.00003 0.00003 23 2PY -0.00035 0.00082 0.00001 0.00007 -0.00003 24 2PZ -0.00005 0.00016 -0.00001 0.00004 -0.00001 25 3S -0.00506 0.01187 0.00124 -0.00178 0.00047 26 3PX 0.00020 -0.00020 0.00058 0.00030 0.00074 27 3PY -0.00010 0.00039 -0.00046 -0.00099 -0.00019 28 3PZ -0.00009 0.00005 0.00001 -0.00034 -0.00005 29 4XX 0.00303 -0.00760 -0.00023 -0.00019 -0.00051 30 4YY 0.00300 -0.00766 -0.00054 0.00014 -0.00013 31 4ZZ 0.00303 -0.00754 0.00010 0.00040 0.00020 32 4XY 0.00002 -0.00001 -0.00024 0.00011 0.00028 33 4XZ -0.00001 -0.00001 -0.00002 0.00005 0.00009 34 4YZ 0.00001 -0.00002 -0.00011 -0.00010 -0.00004 35 5 O 1S 0.92294 0.36564 -0.00007 0.00004 0.00005 36 2S 0.02395 0.00958 0.00000 0.00043 -0.00011 37 2PX -0.00028 -0.00010 -0.00010 0.00003 -0.00003 38 2PY -0.00083 -0.00031 -0.00001 -0.00007 -0.00003 39 2PZ 0.00016 0.00007 -0.00001 0.00004 0.00001 40 3S 0.01212 0.00444 0.00124 -0.00178 -0.00048 41 3PX -0.00028 0.00001 0.00058 0.00031 -0.00073 42 3PY -0.00035 -0.00020 0.00046 0.00099 -0.00019 43 3PZ 0.00009 -0.00003 0.00001 -0.00034 0.00005 44 4XX -0.00761 -0.00300 -0.00023 -0.00020 0.00051 45 4YY -0.00764 -0.00306 -0.00054 0.00014 0.00013 46 4ZZ -0.00757 -0.00295 0.00010 0.00041 -0.00019 47 4XY 0.00002 -0.00001 0.00024 -0.00011 0.00028 48 4XZ 0.00000 -0.00002 -0.00002 0.00005 -0.00009 49 4YZ 0.00002 0.00001 0.00011 0.00010 -0.00004 50 6 C 1S -0.00001 0.00000 -0.00010 0.69897 0.70498 51 2S -0.00007 0.00028 -0.00034 0.03412 0.03511 52 2PX -0.00019 0.00030 0.00006 0.00077 0.00077 53 2PY 0.00002 -0.00015 -0.00015 -0.00042 0.00010 54 2PZ 0.00002 -0.00004 0.00000 -0.00003 -0.00006 55 3S 0.00115 -0.00177 0.00055 -0.00464 -0.01148 56 3PX 0.00131 -0.00103 0.00114 -0.00019 0.00014 57 3PY 0.00006 0.00052 0.00080 0.00013 -0.00280 58 3PZ -0.00010 0.00014 0.00001 -0.00005 0.00001 59 4XX -0.00009 0.00009 0.00018 -0.00649 -0.00620 60 4YY -0.00014 0.00003 -0.00001 -0.00656 -0.00631 61 4ZZ -0.00004 0.00000 -0.00012 -0.00693 -0.00683 62 4XY 0.00000 -0.00011 0.00002 -0.00002 0.00004 63 4XZ 0.00001 0.00000 0.00001 -0.00005 -0.00006 64 4YZ 0.00000 0.00002 0.00001 -0.00001 0.00001 65 7 H 1S 0.00006 0.00010 0.00008 -0.00043 -0.00031 66 2S 0.00029 0.00000 0.00066 0.00114 0.00121 67 8 C 1S 0.00001 -0.00001 -0.00010 0.70464 -0.69931 68 2S 0.00025 0.00014 -0.00034 0.03440 -0.03483 69 2PX 0.00035 0.00007 0.00006 0.00078 -0.00077 70 2PY 0.00012 0.00009 0.00015 0.00042 0.00010 71 2PZ -0.00004 -0.00002 0.00000 -0.00003 0.00006 72 3S -0.00207 -0.00038 0.00055 -0.00473 0.01145 73 3PX -0.00165 0.00025 0.00114 -0.00018 -0.00014 74 3PY -0.00034 -0.00040 -0.00080 -0.00010 -0.00280 75 3PZ 0.00017 0.00003 0.00001 -0.00005 -0.00001 76 4XX 0.00013 0.00000 0.00018 -0.00654 0.00614 77 4YY 0.00012 -0.00008 -0.00001 -0.00661 0.00625 78 4ZZ 0.00003 -0.00003 -0.00012 -0.00699 0.00677 79 4XY 0.00008 0.00008 -0.00002 0.00002 0.00004 80 4XZ -0.00001 0.00001 0.00001 -0.00005 0.00006 81 4YZ -0.00001 -0.00001 -0.00001 0.00001 0.00001 82 9 H 1S 0.00004 0.00011 0.00008 -0.00043 0.00031 83 2S -0.00020 0.00021 0.00066 0.00115 -0.00120 6 7 8 9 10 O O O O O Eigenvalues -- -1.10933 -1.01366 -0.76947 -0.65007 -0.61312 1 1 C 1S -0.08252 0.00002 0.11309 -0.12825 0.00001 2 2S 0.15888 -0.00005 -0.23778 0.26937 -0.00002 3 2PX -0.08472 -0.00002 -0.01021 0.08638 -0.00008 4 2PY -0.00006 0.12691 0.00000 0.00007 0.21808 5 2PZ -0.01569 0.00001 0.01364 0.02187 0.00001 6 3S 0.02885 -0.00002 -0.16663 0.25462 -0.00001 7 3PX 0.01160 -0.00001 -0.01386 0.03058 -0.00002 8 3PY 0.00000 0.00553 -0.00001 0.00002 0.05635 9 3PZ 0.00605 0.00000 -0.00130 0.01580 0.00000 10 4XX 0.00705 0.00002 0.00797 -0.00234 0.00001 11 4YY 0.00720 -0.00002 -0.00380 -0.01343 -0.00001 12 4ZZ -0.00951 0.00000 0.00174 0.00543 0.00000 13 4XY 0.00000 -0.02446 0.00000 0.00000 -0.01823 14 4XZ 0.00282 0.00000 0.00048 -0.00379 0.00000 15 4YZ 0.00000 -0.00516 0.00000 0.00000 -0.00691 16 2 H 1S 0.02422 -0.00001 -0.07770 0.11916 -0.00001 17 2S 0.00245 0.00000 -0.01670 0.03986 0.00000 18 3 H 1S 0.02495 -0.00001 -0.06698 0.11630 0.00001 19 2S -0.00167 0.00000 -0.01241 0.03107 0.00001 20 4 O 1S -0.13024 0.15216 0.02054 0.07082 0.02780 21 2S 0.28297 -0.33476 -0.04952 -0.16682 -0.06554 22 2PX -0.02430 0.03384 -0.15635 0.11042 -0.25309 23 2PY 0.08771 -0.06199 -0.03187 0.08974 -0.05721 24 2PZ 0.01464 -0.01592 -0.00376 0.01788 -0.00518 25 3S 0.28213 -0.35683 -0.05027 -0.21270 -0.08214 26 3PX -0.00838 0.02416 -0.07410 0.04200 -0.12090 27 3PY 0.05239 -0.03822 -0.01266 0.05059 -0.02373 28 3PZ 0.00754 -0.00901 -0.00104 0.00867 -0.00154 29 4XX 0.00331 -0.00485 0.00585 -0.00031 0.00922 30 4YY 0.00784 0.00003 -0.00575 0.01011 -0.00423 31 4ZZ -0.00903 0.00860 -0.00150 -0.00075 -0.00040 32 4XY 0.00045 0.00172 -0.01557 0.00323 -0.01033 33 4XZ -0.00036 0.00079 -0.00264 0.00075 -0.00300 34 4YZ 0.00308 -0.00234 -0.00087 0.00283 -0.00084 35 5 O 1S -0.13023 -0.15217 0.02057 0.07080 -0.02782 36 2S 0.28294 0.33478 -0.04958 -0.16677 0.06559 37 2PX -0.02427 -0.03386 -0.15632 0.11052 0.25312 38 2PY -0.08771 -0.06200 0.03174 -0.08967 -0.05704 39 2PZ 0.01464 0.01592 -0.00376 0.01787 0.00517 40 3S 0.28212 0.35685 -0.05038 -0.21263 0.08224 41 3PX -0.00835 -0.02416 -0.07409 0.04205 0.12092 42 3PY -0.05239 -0.03824 0.01261 -0.05057 -0.02366 43 3PZ 0.00754 0.00901 -0.00104 0.00867 0.00153 44 4XX 0.00331 0.00485 0.00583 -0.00031 -0.00922 45 4YY 0.00783 -0.00003 -0.00573 0.01011 0.00422 46 4ZZ -0.00903 -0.00860 -0.00150 -0.00075 0.00040 47 4XY -0.00045 0.00173 0.01558 -0.00324 -0.01034 48 4XZ -0.00036 -0.00079 -0.00264 0.00075 0.00300 49 4YZ -0.00308 -0.00234 0.00087 -0.00283 -0.00084 50 6 C 1S -0.05890 0.04448 -0.13166 -0.06784 -0.09894 51 2S 0.10883 -0.08518 0.26499 0.13720 0.20539 52 2PX 0.07563 -0.07491 -0.00344 -0.11512 -0.00277 53 2PY 0.00972 0.04790 0.08111 0.16427 -0.14876 54 2PZ -0.00607 0.00654 -0.00350 0.01959 -0.00551 55 3S 0.03816 0.01287 0.17512 0.10887 0.17888 56 3PX -0.00535 0.03690 -0.01209 -0.03222 -0.02015 57 3PY -0.00229 0.02736 0.00853 0.02789 -0.03956 58 3PZ 0.00109 -0.00275 0.00093 0.00669 0.00049 59 4XX 0.01170 -0.01444 -0.00542 -0.01369 0.00550 60 4YY -0.00128 0.00834 0.00771 0.00668 -0.00350 61 4ZZ -0.00926 0.00680 -0.01406 -0.00432 -0.01076 62 4XY -0.00252 0.00745 0.00278 0.01214 0.00199 63 4XZ -0.00172 0.00202 -0.00112 0.00267 -0.00225 64 4YZ 0.00059 -0.00085 0.00018 -0.00064 0.00082 65 7 H 1S 0.01197 -0.01358 0.07131 0.04544 0.12898 66 2S -0.00528 0.01473 0.01202 0.01172 0.05316 67 8 C 1S -0.05891 -0.04451 -0.13164 -0.06782 0.09896 68 2S 0.10885 0.08525 0.26495 0.13717 -0.20544 69 2PX 0.07565 0.07492 -0.00343 -0.11503 0.00293 70 2PY -0.00966 0.04796 -0.08114 -0.16438 -0.14875 71 2PZ -0.00608 -0.00655 -0.00352 0.01958 0.00552 72 3S 0.03816 -0.01286 0.17511 0.10885 -0.17892 73 3PX -0.00536 -0.03692 -0.01208 -0.03220 0.02020 74 3PY 0.00230 0.02734 -0.00856 -0.02792 -0.03954 75 3PZ 0.00109 0.00275 0.00093 0.00668 -0.00049 76 4XX 0.01170 0.01443 -0.00542 -0.01368 -0.00550 77 4YY -0.00128 -0.00833 0.00771 0.00667 0.00350 78 4ZZ -0.00926 -0.00680 -0.01406 -0.00432 0.01076 79 4XY 0.00253 0.00747 -0.00279 -0.01216 0.00198 80 4XZ -0.00172 -0.00202 -0.00112 0.00267 0.00224 81 4YZ -0.00059 -0.00085 -0.00018 0.00065 0.00082 82 9 H 1S 0.01197 0.01359 0.07130 0.04543 -0.12902 83 2S -0.00529 -0.01473 0.01203 0.01172 -0.05317 11 12 13 14 15 O O O O O Eigenvalues -- -0.53938 -0.50518 -0.45207 -0.44142 -0.38871 1 1 C 1S 0.01371 -0.00992 0.00000 -0.02615 -0.04127 2 2S -0.02986 0.01884 0.00000 0.05363 0.10339 3 2PX -0.21845 -0.02070 -0.00007 0.31802 -0.16302 4 2PY -0.00007 -0.00001 -0.21553 0.00009 -0.00001 5 2PZ -0.00324 0.37797 -0.00003 -0.00291 -0.05751 6 3S -0.04731 0.03466 -0.00002 0.06999 0.11121 7 3PX -0.07520 -0.01871 -0.00002 0.12325 -0.06823 8 3PY 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0.07893 -0.89356 8 3PY 0.00029 -0.16615 0.00101 0.00014 -0.00040 9 3PZ 0.63624 -0.00478 -0.81477 0.60863 -0.01012 10 4XX 0.17043 0.00050 0.25349 -0.50241 0.21740 11 4YY -0.34703 -0.00163 -0.39982 -0.02456 0.26936 12 4ZZ 0.18811 0.00131 0.19680 0.56189 -0.49128 13 4XY 0.00004 0.69777 -0.00378 -0.00061 0.00031 14 4XZ 0.23011 -0.00229 -0.36947 0.14608 0.48028 15 4YZ 0.00026 0.15178 -0.00100 -0.00008 -0.00021 16 2 H 1S 0.02373 -0.00413 -0.71754 0.08615 0.30214 17 2S 0.10872 -0.00164 -0.26023 -0.02362 -0.02990 18 3 H 1S -0.55995 0.00036 0.06902 -0.64634 0.01363 19 2S -0.30071 0.00075 0.11479 -0.19554 -0.07201 20 4 O 1S -0.00184 0.02021 0.01511 0.01247 0.02611 21 2S 0.50740 -0.22440 0.27063 0.23713 -0.04697 22 2PX -0.18462 -0.22076 0.18587 0.18599 -0.02365 23 2PY 0.13654 -0.20149 0.07981 0.06445 -0.10904 24 2PZ 0.11020 -0.04190 -0.10157 0.09241 0.00972 25 3S -0.97228 0.09986 -0.76523 -0.63316 -0.36198 26 3PX 0.07374 0.30437 -0.23373 -0.29931 -0.19348 27 3PY -0.32845 0.16474 -0.29147 -0.26376 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0.00000 0.00000 0.00000 82 9 H 1S 0.00013 0.04956 0.02324 0.01568 0.00005 83 2S 0.00011 0.03789 0.01632 0.01412 0.00009 76 77 78 79 80 76 4XX 0.00269 77 4YY -0.00039 0.00112 78 4ZZ -0.00008 0.00007 0.00120 79 4XY 0.00000 0.00000 0.00000 0.00271 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00124 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00067 0.00045 -0.00071 0.00481 0.00001 83 2S 0.00084 0.00029 -0.00050 0.00091 0.00000 81 82 83 81 4YZ 0.00115 82 9 H 1S 0.00001 0.21353 83 2S 0.00000 0.09843 0.11909 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.71050 3 2PX 0.67258 4 2PY 0.53052 5 2PZ 0.77998 6 3S 0.45826 7 3PX 0.18293 8 3PY 0.09874 9 3PZ 0.29802 10 4XX 0.00609 11 4YY 0.00369 12 4ZZ 0.00871 13 4XY 0.02468 14 4XZ 0.02007 15 4YZ 0.01138 16 2 H 1S 0.53975 17 2S 0.30148 18 3 H 1S 0.53981 19 2S 0.32560 20 4 O 1S 1.99238 21 2S 0.90235 22 2PX 0.81766 23 2PY 0.96236 24 2PZ 1.13057 25 3S 1.00044 26 3PX 0.40394 27 3PY 0.55998 28 3PZ 0.68729 29 4XX 0.01030 30 4YY -0.00008 31 4ZZ -0.01417 32 4XY 0.01075 33 4XZ 0.00485 34 4YZ 0.00407 35 5 O 1S 1.99238 36 2S 0.90235 37 2PX 0.81760 38 2PY 0.96241 39 2PZ 1.13054 40 3S 1.00047 41 3PX 0.40385 42 3PY 0.56008 43 3PZ 0.68728 44 4XX 0.01030 45 4YY -0.00009 46 4ZZ -0.01417 47 4XY 0.01076 48 4XZ 0.00485 49 4YZ 0.00407 50 6 C 1S 1.99165 51 2S 0.70770 52 2PX 0.62545 53 2PY 0.77083 54 2PZ 0.64302 55 3S 0.44915 56 3PX 0.11663 57 3PY 0.16231 58 3PZ 0.43846 59 4XX 0.01376 60 4YY 0.00875 61 4ZZ -0.02627 62 4XY 0.02045 63 4XZ 0.00897 64 4YZ 0.00898 65 7 H 1S 0.52714 66 2S 0.30800 67 8 C 1S 1.99165 68 2S 0.70769 69 2PX 0.62562 70 2PY 0.77076 71 2PZ 0.64297 72 3S 0.44911 73 3PX 0.11666 74 3PY 0.16228 75 3PZ 0.43841 76 4XX 0.01377 77 4YY 0.00873 78 4ZZ -0.02627 79 4XY 0.02046 80 4XZ 0.00897 81 4YZ 0.00899 82 9 H 1S 0.52714 83 2S 0.30800 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655133 0.370652 0.352118 0.264448 0.264385 -0.060702 2 H 0.370652 0.593316 -0.067008 -0.032255 -0.032240 0.004575 3 H 0.352118 -0.067008 0.673720 -0.054157 -0.054150 0.007500 4 O 0.264448 -0.032255 -0.054157 8.165772 -0.042696 0.249805 5 O 0.264385 -0.032240 -0.054150 -0.042696 8.165809 -0.046112 6 C -0.060702 0.004575 0.007500 0.249805 -0.046112 4.824681 7 H 0.006378 -0.000198 -0.000051 -0.034816 0.002674 0.372550 8 C -0.060697 0.004576 0.007495 -0.046098 0.249834 0.629343 9 H 0.006379 -0.000197 -0.000051 0.002674 -0.034821 -0.041803 7 8 9 1 C 0.006378 -0.060697 0.006379 2 H -0.000198 0.004576 -0.000197 3 H -0.000051 0.007495 -0.000051 4 O -0.034816 -0.046098 0.002674 5 O 0.002674 0.249834 -0.034821 6 C 0.372550 0.629343 -0.041803 7 H 0.529473 -0.041796 0.000925 8 C -0.041796 4.824576 0.372556 9 H 0.000925 0.372556 0.529484 Mulliken charges: 1 1 C 0.201906 2 H 0.158779 3 H 0.134584 4 O -0.472677 5 O -0.472683 6 C 0.060163 7 H 0.164861 8 C 0.060211 9 H 0.164855 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495269 4 O -0.472677 5 O -0.472683 6 C 0.225024 8 C 0.225066 Electronic spatial extent (au): = 296.4268 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5946 Y= -0.0002 Z= 0.3881 Tot= 0.7101 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0481 YY= -30.8548 ZZ= -29.5575 XY= 0.0025 XZ= -0.1005 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7721 YY= -3.0347 ZZ= -1.7374 XY= 0.0025 XZ= -0.1005 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1029 YYY= -0.0066 ZZZ= -0.8357 XYY= -6.3068 XXY= 0.0047 XXZ= -0.3980 XZZ= 3.2709 YZZ= 0.0013 YYZ= 0.3646 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6443 YYYY= -155.0358 ZZZZ= -35.1789 XXXY= -0.0058 XXXZ= -3.0467 YYYX= 0.0074 YYYZ= -0.0005 ZZZX= 0.1109 ZZZY= -0.0001 XXYY= -46.7607 XXZZ= -36.6563 YYZZ= -32.2961 XXYZ= -0.0015 YYXZ= -0.0877 ZZXY= -0.0009 N-N= 1.776645807962D+02 E-N=-9.803347827198D+02 KE= 2.647883354357D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176765 29.026924 2 O -19.176759 29.027108 3 O -10.292834 15.888547 4 O -10.235176 15.873856 5 O -10.234276 15.887496 6 O -1.109331 2.289662 7 O -1.013655 2.786231 8 O -0.769473 1.767343 9 O -0.650071 1.926329 10 O -0.613116 1.765186 11 O -0.539381 1.341801 12 O -0.505182 1.277505 13 O -0.452071 1.631072 14 O -0.441423 1.749763 15 O -0.388714 2.034623 16 O -0.367161 2.411899 17 O -0.352459 1.370687 18 O -0.337681 2.362379 19 O -0.195940 1.975757 20 V 0.037937 1.654307 21 V 0.115631 1.811048 22 V 0.119244 1.063217 23 V 0.130578 1.302794 24 V 0.141125 1.851298 25 V 0.166523 1.457560 26 V 0.166791 1.208798 27 V 0.194715 2.514642 28 V 0.324165 1.770336 29 V 0.391475 2.409912 30 V 0.482856 1.804321 31 V 0.518164 2.099537 32 V 0.533238 2.400547 33 V 0.545184 2.660740 34 V 0.580433 1.856032 35 V 0.604310 2.568035 36 V 0.622942 2.167970 37 V 0.668657 2.012137 38 V 0.729465 2.130215 39 V 0.809655 2.683111 40 V 0.827839 2.796726 41 V 0.832592 2.634261 42 V 0.868424 2.432613 43 V 0.898909 2.691953 44 V 0.960053 3.301328 45 V 1.007034 2.498102 46 V 1.034365 2.498364 47 V 1.057450 3.079278 48 V 1.059628 2.787488 49 V 1.153709 2.738359 50 V 1.213441 2.662003 51 V 1.286998 3.091348 52 V 1.393878 2.491830 53 V 1.441276 2.704946 54 V 1.454480 2.736885 55 V 1.518205 2.852341 56 V 1.571271 2.712083 57 V 1.685361 2.815712 58 V 1.716473 2.747340 59 V 1.861081 3.318604 60 V 1.911330 3.618221 61 V 1.937203 3.621308 62 V 1.979420 3.840663 63 V 1.993170 3.554704 64 V 2.064166 3.604748 65 V 2.142353 3.557230 66 V 2.187334 3.889491 67 V 2.242726 3.531727 68 V 2.267542 3.591291 69 V 2.377997 3.637156 70 V 2.420453 3.728324 71 V 2.522581 3.775810 72 V 2.551350 4.350477 73 V 2.689579 4.423543 74 V 2.715748 4.283789 75 V 2.728544 4.876658 76 V 2.868676 4.609140 77 V 2.904518 4.699931 78 V 3.102619 4.777073 79 V 3.911287 10.626477 80 V 4.029275 11.035417 81 V 4.145973 10.298774 82 V 4.293935 10.139544 83 V 4.337285 10.004297 Total kinetic energy from orbitals= 2.647883354357D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RB3LYP|6-31G(d)|C3H4O2|LLT15|19-Oc t-2017|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral =grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.160641 473,-0.0088012631,-0.0162023129|H,-1.9463632858,0.1027084119,0.7359184 |H,-1.5944345654,-0.1713619778,-1.0182670465|O,-0.3203719717,-1.112399 169,0.3227635679|O,-0.3419341455,1.1610984925,-0.0368629589|C,0.964728 8086,-0.648131584,0.0705880324|H,1.762816061,-1.3720214282,0.114904635 |C,0.9521577435,0.6655976826,-0.1372778677|H,1.7366015084,1.3824980452 ,-0.3207245493||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1104791|RMS D=4.195e-009|RMSF=2.061e-005|Dipole=0.2282764,-0.0230538,-0.1593973|Qu adrupole=3.5357001,-2.232589,-1.3031111,0.0149139,-0.2546212,0.1484178 |PG=C01 [X(C3H4O2)]||@ WERE I TO AWAIT PERFECTION, MY BOOK WOULD NEVER BE FINISHED. -- HISTORY OF CHINESE WRITING TAI T'UNG, 13TH CENTURY Job cpu time: 0 days 0 hours 2 minutes 30.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 19 14:56:25 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\dioxole_llt15_q2_freq_631G_redo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.160641473,-0.0088012631,-0.0162023129 H,0,-1.9463632858,0.1027084119,0.7359184 H,0,-1.5944345654,-0.1713619778,-1.0182670465 O,0,-0.3203719717,-1.112399169,0.3227635679 O,0,-0.3419341455,1.1610984925,-0.0368629589 C,0,0.9647288086,-0.648131584,0.0705880324 H,0,1.762816061,-1.3720214282,0.114904635 C,0,0.9521577435,0.6655976826,-0.1372778677 H,0,1.7366015084,1.3824980452,-0.3207245493 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0934 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.104 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4279 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.4281 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.3895 calculate D2E/DX2 analytically ! ! R6 R(5,8) 1.3893 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0784 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3301 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0784 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.9182 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.7801 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.7785 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.445 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.4371 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 107.4113 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 104.0599 calculate D2E/DX2 analytically ! ! A8 A(1,5,8) 104.0559 calculate D2E/DX2 analytically ! ! A9 A(4,6,7) 116.9191 calculate D2E/DX2 analytically ! ! A10 A(4,6,8) 110.4649 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 132.5636 calculate D2E/DX2 analytically ! ! A12 A(5,8,6) 110.4723 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 116.9201 calculate D2E/DX2 analytically ! ! A14 A(6,8,9) 132.5545 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,6) -137.5189 calculate D2E/DX2 analytically ! ! D2 D(3,1,4,6) 100.5206 calculate D2E/DX2 analytically ! ! D3 D(5,1,4,6) -18.2014 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,8) 137.5228 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,8) -100.5228 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,8) 18.2043 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,7) -170.9192 calculate D2E/DX2 analytically ! ! D8 D(1,4,6,8) 11.3798 calculate D2E/DX2 analytically ! ! D9 D(1,5,8,6) -11.3866 calculate D2E/DX2 analytically ! ! D10 D(1,5,8,9) 170.9301 calculate D2E/DX2 analytically ! ! D11 D(4,6,8,5) 0.0054 calculate D2E/DX2 analytically ! ! D12 D(4,6,8,9) 177.2008 calculate D2E/DX2 analytically ! ! D13 D(7,6,8,5) -177.211 calculate D2E/DX2 analytically ! ! D14 D(7,6,8,9) -0.0156 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.160641 -0.008801 -0.016202 2 1 0 -1.946363 0.102708 0.735918 3 1 0 -1.594435 -0.171362 -1.018267 4 8 0 -0.320372 -1.112399 0.322764 5 8 0 -0.341934 1.161098 -0.036863 6 6 0 0.964729 -0.648132 0.070588 7 1 0 1.762816 -1.372021 0.114905 8 6 0 0.952158 0.665598 -0.137278 9 1 0 1.736602 1.382498 -0.320725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093380 0.000000 3 H 1.103964 1.810010 0.000000 4 O 1.427893 2.071480 2.075367 0.000000 5 O 1.428067 2.071611 2.075419 2.301866 0.000000 6 C 2.221143 3.079104 2.821743 1.389468 2.234329 7 H 3.228337 4.039616 3.741229 2.109569 3.296923 8 C 2.221124 3.079081 2.821662 2.234333 1.389344 9 H 3.228384 4.039627 3.741236 3.296927 2.109480 6 7 8 9 6 C 0.000000 7 H 1.078389 0.000000 8 C 1.330132 2.207409 0.000000 9 H 2.207344 2.788877 1.078402 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 1.136928 0.000316 0.093902 2 1 0 1.949625 0.000601 -0.637536 3 1 0 1.533802 0.000527 1.124061 4 8 0 0.314228 -1.150812 -0.098317 5 8 0 0.313385 1.151054 -0.098326 6 6 0 -0.981192 -0.665380 0.031539 7 1 0 -1.774202 -1.395038 0.072252 8 6 0 -0.981570 0.664752 0.031594 9 1 0 -1.775130 1.393839 0.072159 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9522034 8.5604882 4.5432650 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.148483401304 0.000597336516 0.177449703083 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.148483401304 0.000597336516 0.177449703083 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.148483401304 0.000597336516 0.177449703083 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.148483401304 0.000597336516 0.177449703083 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 3.684258180676 0.001135106555 -1.204768680379 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 3.684258180676 0.001135106555 -1.204768680379 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 2.898465460843 0.000995653146 2.124168130402 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 2.898465460843 0.000995653146 2.124168130402 0.1612777588D+00 0.1000000000D+01 Atom O4 Shell 9 S 6 bf 20 - 20 0.593805555751 -2.174718967923 -0.185792728686 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O4 Shell 10 SP 3 bf 21 - 24 0.593805555751 -2.174718967923 -0.185792728686 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O4 Shell 11 SP 1 bf 25 - 28 0.593805555751 -2.174718967923 -0.185792728686 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 12 D 1 bf 29 - 34 0.593805555751 -2.174718967923 -0.185792728686 0.8000000000D+00 0.1000000000D+01 Atom O5 Shell 13 S 6 bf 35 - 35 0.592211890656 2.175177362365 -0.185809815495 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 0.592211890656 2.175177362365 -0.185809815495 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 0.592211890656 2.175177362365 -0.185809815495 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 16 D 1 bf 44 - 49 0.592211890656 2.175177362365 -0.185809815495 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 17 S 6 bf 50 - 50 -1.854184292763 -1.257385427648 0.059599508142 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 C6 Shell 18 SP 3 bf 51 - 54 -1.854184292763 -1.257385427648 0.059599508142 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 C6 Shell 19 SP 1 bf 55 - 58 -1.854184292763 -1.257385427648 0.059599508142 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 20 D 1 bf 59 - 64 -1.854184292763 -1.257385427648 0.059599508142 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -3.352755632457 -2.636240245826 0.136537114639 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -3.352755632457 -2.636240245826 0.136537114639 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 23 S 6 bf 67 - 67 -1.854898723447 1.256199464966 0.059704504393 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 C8 Shell 24 SP 3 bf 68 - 71 -1.854898723447 1.256199464966 0.059704504393 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 C8 Shell 25 SP 1 bf 72 - 75 -1.854898723447 1.256199464966 0.059704504393 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 26 D 1 bf 76 - 81 -1.854898723447 1.256199464966 0.059704504393 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -3.354509890884 2.633974087582 0.136361495079 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 -3.354509890884 2.633974087582 0.136361495079 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 177.6645807962 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\dioxole_llt15_q2_freq_631G_redo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110479136 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=6983111. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.05D-15 3.33D-09 XBig12= 4.56D+01 5.35D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.05D-15 3.33D-09 XBig12= 1.13D+01 8.87D-01. 27 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 8.73D-02 8.71D-02. 27 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.61D-04 4.67D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 5.20D-07 1.62D-04. 18 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 4.29D-10 3.85D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 3.55D-13 1.04D-07. 1 vectors produced by pass 7 Test12= 4.05D-15 3.33D-09 XBig12= 3.05D-16 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.51D-14 Solved reduced A of dimension 157 with 30 vectors. Isotropic polarizability for W= 0.000000 33.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17676 -19.17676 -10.29283 -10.23518 -10.23428 Alpha occ. eigenvalues -- -1.10933 -1.01366 -0.76947 -0.65007 -0.61312 Alpha occ. eigenvalues -- -0.53938 -0.50518 -0.45207 -0.44142 -0.38871 Alpha occ. eigenvalues -- -0.36716 -0.35246 -0.33768 -0.19594 Alpha virt. eigenvalues -- 0.03794 0.11563 0.11924 0.13058 0.14112 Alpha virt. eigenvalues -- 0.16652 0.16679 0.19472 0.32416 0.39147 Alpha virt. eigenvalues -- 0.48286 0.51816 0.53324 0.54518 0.58043 Alpha virt. eigenvalues -- 0.60431 0.62294 0.66866 0.72947 0.80965 Alpha virt. eigenvalues -- 0.82784 0.83259 0.86842 0.89891 0.96005 Alpha virt. eigenvalues -- 1.00703 1.03436 1.05745 1.05963 1.15371 Alpha virt. eigenvalues -- 1.21344 1.28700 1.39388 1.44128 1.45448 Alpha virt. eigenvalues -- 1.51820 1.57127 1.68536 1.71647 1.86108 Alpha virt. eigenvalues -- 1.91133 1.93720 1.97942 1.99317 2.06417 Alpha virt. eigenvalues -- 2.14235 2.18733 2.24273 2.26754 2.37800 Alpha virt. eigenvalues -- 2.42045 2.52258 2.55135 2.68958 2.71575 Alpha virt. eigenvalues -- 2.72854 2.86868 2.90452 3.10262 3.91129 Alpha virt. eigenvalues -- 4.02928 4.14597 4.29394 4.33728 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17676 -19.17676 -10.29283 -10.23518 -10.23428 1 1 C 1S 0.00001 0.00002 0.99304 0.00001 0.00000 2 2S 0.00015 0.00033 0.04864 -0.00046 0.00000 3 2PX -0.00011 -0.00024 -0.00103 -0.00016 0.00000 4 2PY 0.00038 -0.00017 0.00000 0.00000 0.00001 5 2PZ -0.00004 -0.00009 -0.00016 -0.00008 0.00000 6 3S -0.00112 -0.00257 -0.01356 0.00268 0.00001 7 3PX 0.00030 0.00070 0.00059 -0.00191 -0.00001 8 3PY -0.00109 0.00048 0.00000 0.00000 0.00029 9 3PZ 0.00014 0.00033 -0.00044 0.00031 0.00000 10 4XX 0.00007 0.00016 -0.00871 0.00026 0.00000 11 4YY 0.00015 0.00034 -0.00873 0.00005 0.00000 12 4ZZ 0.00002 0.00004 -0.00882 -0.00011 0.00000 13 4XY -0.00017 0.00008 0.00000 0.00000 0.00007 14 4XZ 0.00002 0.00004 0.00000 0.00008 0.00000 15 4YZ -0.00006 0.00002 0.00000 0.00000 -0.00003 16 2 H 1S 0.00007 0.00016 -0.00019 -0.00001 0.00000 17 2S 0.00005 0.00012 0.00235 0.00035 0.00000 18 3 H 1S 0.00005 0.00012 -0.00007 -0.00024 0.00000 19 2S -0.00001 -0.00001 0.00285 -0.00005 0.00000 20 4 O 1S -0.36266 0.92411 -0.00007 0.00004 -0.00005 21 2S -0.00935 0.02404 0.00000 0.00043 0.00011 22 2PX 0.00012 -0.00027 -0.00010 0.00003 0.00003 23 2PY -0.00034 0.00082 0.00001 0.00007 -0.00003 24 2PZ -0.00005 0.00016 -0.00001 0.00004 -0.00001 25 3S -0.00503 0.01189 0.00124 -0.00178 0.00047 26 3PX 0.00020 -0.00020 0.00058 0.00030 0.00074 27 3PY -0.00009 0.00039 -0.00046 -0.00099 -0.00019 28 3PZ -0.00009 0.00005 0.00001 -0.00034 -0.00005 29 4XX 0.00300 -0.00761 -0.00023 -0.00019 -0.00051 30 4YY 0.00298 -0.00767 -0.00054 0.00014 -0.00013 31 4ZZ 0.00301 -0.00755 0.00010 0.00040 0.00020 32 4XY 0.00002 -0.00001 -0.00024 0.00011 0.00028 33 4XZ -0.00001 -0.00001 -0.00002 0.00005 0.00009 34 4YZ 0.00001 -0.00002 -0.00011 -0.00010 -0.00004 35 5 O 1S 0.92410 0.36268 -0.00007 0.00004 0.00005 36 2S 0.02398 0.00950 0.00000 0.00043 -0.00011 37 2PX -0.00028 -0.00009 -0.00010 0.00003 -0.00003 38 2PY -0.00083 -0.00031 -0.00001 -0.00007 -0.00003 39 2PZ 0.00016 0.00007 -0.00001 0.00004 0.00001 40 3S 0.01213 0.00440 0.00124 -0.00178 -0.00048 41 3PX -0.00028 0.00001 0.00058 0.00031 -0.00073 42 3PY -0.00035 -0.00020 0.00046 0.00099 -0.00019 43 3PZ 0.00009 -0.00003 0.00001 -0.00034 0.00005 44 4XX -0.00762 -0.00298 -0.00023 -0.00020 0.00051 45 4YY -0.00765 -0.00303 -0.00054 0.00014 0.00013 46 4ZZ -0.00758 -0.00293 0.00010 0.00041 -0.00019 47 4XY 0.00002 -0.00001 0.00024 -0.00011 0.00028 48 4XZ 0.00000 -0.00002 -0.00002 0.00005 -0.00009 49 4YZ 0.00002 0.00001 0.00011 0.00010 -0.00004 50 6 C 1S -0.00001 0.00000 -0.00010 0.69902 0.70493 51 2S -0.00006 0.00028 -0.00034 0.03412 0.03510 52 2PX -0.00019 0.00030 0.00006 0.00077 0.00077 53 2PY 0.00001 -0.00015 -0.00015 -0.00042 0.00010 54 2PZ 0.00002 -0.00004 0.00000 -0.00003 -0.00006 55 3S 0.00114 -0.00177 0.00055 -0.00464 -0.01148 56 3PX 0.00131 -0.00104 0.00114 -0.00019 0.00014 57 3PY 0.00006 0.00052 0.00080 0.00013 -0.00280 58 3PZ -0.00010 0.00014 0.00001 -0.00005 0.00001 59 4XX -0.00009 0.00009 0.00018 -0.00649 -0.00620 60 4YY -0.00014 0.00003 -0.00001 -0.00656 -0.00631 61 4ZZ -0.00004 0.00000 -0.00012 -0.00693 -0.00682 62 4XY -0.00001 -0.00011 0.00002 -0.00002 0.00004 63 4XZ 0.00001 0.00000 0.00001 -0.00005 -0.00006 64 4YZ 0.00000 0.00002 0.00001 -0.00001 0.00001 65 7 H 1S 0.00006 0.00010 0.00008 -0.00043 -0.00031 66 2S 0.00029 0.00000 0.00066 0.00114 0.00121 67 8 C 1S 0.00001 -0.00001 -0.00010 0.70460 -0.69935 68 2S 0.00025 0.00014 -0.00034 0.03440 -0.03483 69 2PX 0.00035 0.00007 0.00006 0.00078 -0.00077 70 2PY 0.00012 0.00009 0.00015 0.00042 0.00010 71 2PZ -0.00004 -0.00002 0.00000 -0.00003 0.00006 72 3S -0.00208 -0.00037 0.00055 -0.00473 0.01145 73 3PX -0.00165 0.00026 0.00114 -0.00018 -0.00014 74 3PY -0.00034 -0.00040 -0.00080 -0.00010 -0.00280 75 3PZ 0.00017 0.00002 0.00001 -0.00005 -0.00001 76 4XX 0.00013 0.00000 0.00018 -0.00654 0.00614 77 4YY 0.00012 -0.00008 -0.00001 -0.00661 0.00625 78 4ZZ 0.00003 -0.00003 -0.00012 -0.00699 0.00677 79 4XY 0.00008 0.00008 -0.00002 0.00002 0.00004 80 4XZ -0.00001 0.00001 0.00001 -0.00005 0.00006 81 4YZ -0.00001 -0.00001 -0.00001 0.00001 0.00001 82 9 H 1S 0.00004 0.00011 0.00008 -0.00043 0.00031 83 2S -0.00020 0.00021 0.00066 0.00115 -0.00120 6 7 8 9 10 O O O O O Eigenvalues -- -1.10933 -1.01366 -0.76947 -0.65007 -0.61312 1 1 C 1S -0.08252 0.00002 0.11309 -0.12825 0.00001 2 2S 0.15888 -0.00005 -0.23778 0.26937 -0.00002 3 2PX -0.08472 -0.00002 -0.01021 0.08638 -0.00008 4 2PY -0.00006 0.12691 0.00000 0.00007 0.21808 5 2PZ -0.01569 0.00001 0.01364 0.02187 0.00001 6 3S 0.02885 -0.00002 -0.16663 0.25462 -0.00001 7 3PX 0.01160 -0.00001 -0.01386 0.03058 -0.00002 8 3PY 0.00000 0.00553 -0.00001 0.00002 0.05635 9 3PZ 0.00605 0.00000 -0.00130 0.01580 0.00000 10 4XX 0.00705 0.00002 0.00797 -0.00234 0.00001 11 4YY 0.00720 -0.00002 -0.00380 -0.01343 -0.00001 12 4ZZ -0.00951 0.00000 0.00174 0.00543 0.00000 13 4XY 0.00000 -0.02446 0.00000 0.00000 -0.01823 14 4XZ 0.00282 0.00000 0.00048 -0.00379 0.00000 15 4YZ 0.00000 -0.00516 0.00000 0.00000 -0.00691 16 2 H 1S 0.02422 -0.00001 -0.07770 0.11916 -0.00001 17 2S 0.00245 0.00000 -0.01670 0.03986 0.00000 18 3 H 1S 0.02495 -0.00001 -0.06698 0.11630 0.00001 19 2S -0.00167 0.00000 -0.01241 0.03107 0.00001 20 4 O 1S -0.13024 0.15216 0.02054 0.07082 0.02780 21 2S 0.28297 -0.33476 -0.04952 -0.16682 -0.06554 22 2PX -0.02430 0.03384 -0.15635 0.11042 -0.25309 23 2PY 0.08771 -0.06199 -0.03187 0.08974 -0.05721 24 2PZ 0.01464 -0.01592 -0.00376 0.01788 -0.00518 25 3S 0.28213 -0.35683 -0.05027 -0.21270 -0.08214 26 3PX -0.00838 0.02416 -0.07410 0.04200 -0.12090 27 3PY 0.05239 -0.03822 -0.01266 0.05059 -0.02373 28 3PZ 0.00754 -0.00901 -0.00104 0.00867 -0.00154 29 4XX 0.00331 -0.00485 0.00585 -0.00031 0.00922 30 4YY 0.00784 0.00003 -0.00575 0.01011 -0.00423 31 4ZZ -0.00903 0.00860 -0.00150 -0.00075 -0.00040 32 4XY 0.00045 0.00172 -0.01557 0.00323 -0.01033 33 4XZ -0.00036 0.00079 -0.00264 0.00075 -0.00300 34 4YZ 0.00308 -0.00234 -0.00087 0.00283 -0.00084 35 5 O 1S -0.13023 -0.15217 0.02057 0.07080 -0.02782 36 2S 0.28294 0.33478 -0.04958 -0.16677 0.06559 37 2PX -0.02427 -0.03386 -0.15632 0.11052 0.25312 38 2PY -0.08771 -0.06200 0.03174 -0.08967 -0.05704 39 2PZ 0.01464 0.01592 -0.00376 0.01787 0.00517 40 3S 0.28212 0.35685 -0.05038 -0.21263 0.08224 41 3PX -0.00835 -0.02416 -0.07409 0.04205 0.12092 42 3PY -0.05239 -0.03824 0.01261 -0.05057 -0.02366 43 3PZ 0.00754 0.00901 -0.00104 0.00867 0.00153 44 4XX 0.00331 0.00485 0.00583 -0.00031 -0.00922 45 4YY 0.00783 -0.00003 -0.00573 0.01011 0.00422 46 4ZZ -0.00903 -0.00860 -0.00150 -0.00075 0.00040 47 4XY -0.00045 0.00173 0.01558 -0.00324 -0.01034 48 4XZ -0.00036 -0.00079 -0.00264 0.00075 0.00300 49 4YZ -0.00308 -0.00234 0.00087 -0.00283 -0.00084 50 6 C 1S -0.05890 0.04448 -0.13166 -0.06784 -0.09894 51 2S 0.10883 -0.08518 0.26499 0.13720 0.20539 52 2PX 0.07563 -0.07491 -0.00344 -0.11512 -0.00277 53 2PY 0.00972 0.04790 0.08111 0.16427 -0.14876 54 2PZ -0.00607 0.00654 -0.00350 0.01959 -0.00551 55 3S 0.03816 0.01287 0.17512 0.10887 0.17888 56 3PX -0.00535 0.03690 -0.01209 -0.03222 -0.02015 57 3PY -0.00229 0.02736 0.00853 0.02789 -0.03956 58 3PZ 0.00109 -0.00275 0.00093 0.00669 0.00049 59 4XX 0.01170 -0.01444 -0.00542 -0.01369 0.00550 60 4YY -0.00128 0.00834 0.00771 0.00668 -0.00350 61 4ZZ -0.00926 0.00680 -0.01406 -0.00432 -0.01076 62 4XY -0.00252 0.00745 0.00278 0.01214 0.00199 63 4XZ -0.00172 0.00202 -0.00112 0.00267 -0.00225 64 4YZ 0.00059 -0.00085 0.00018 -0.00064 0.00082 65 7 H 1S 0.01197 -0.01358 0.07131 0.04544 0.12898 66 2S -0.00528 0.01473 0.01202 0.01172 0.05316 67 8 C 1S -0.05891 -0.04451 -0.13164 -0.06782 0.09896 68 2S 0.10885 0.08525 0.26495 0.13717 -0.20544 69 2PX 0.07565 0.07492 -0.00343 -0.11503 0.00293 70 2PY -0.00966 0.04796 -0.08114 -0.16438 -0.14875 71 2PZ -0.00608 -0.00655 -0.00352 0.01958 0.00552 72 3S 0.03816 -0.01286 0.17511 0.10885 -0.17892 73 3PX -0.00536 -0.03692 -0.01208 -0.03220 0.02020 74 3PY 0.00230 0.02734 -0.00856 -0.02792 -0.03954 75 3PZ 0.00109 0.00275 0.00093 0.00668 -0.00049 76 4XX 0.01170 0.01443 -0.00542 -0.01368 -0.00550 77 4YY -0.00128 -0.00833 0.00771 0.00667 0.00350 78 4ZZ -0.00926 -0.00680 -0.01406 -0.00432 0.01076 79 4XY 0.00253 0.00747 -0.00279 -0.01216 0.00198 80 4XZ -0.00172 -0.00202 -0.00112 0.00267 0.00224 81 4YZ -0.00059 -0.00085 -0.00018 0.00065 0.00082 82 9 H 1S 0.01197 0.01359 0.07130 0.04543 -0.12902 83 2S -0.00529 -0.01473 0.01203 0.01172 -0.05317 11 12 13 14 15 O O O O O Eigenvalues -- -0.53938 -0.50518 -0.45207 -0.44142 -0.38871 1 1 C 1S 0.01371 -0.00992 0.00000 -0.02615 -0.04127 2 2S -0.02986 0.01884 0.00000 0.05363 0.10339 3 2PX -0.21845 -0.02070 -0.00007 0.31802 -0.16302 4 2PY -0.00007 -0.00001 -0.21553 0.00009 -0.00001 5 2PZ -0.00324 0.37797 -0.00003 -0.00291 -0.05751 6 3S -0.04731 0.03466 -0.00002 0.06999 0.11121 7 3PX -0.07520 -0.01871 -0.00002 0.12325 -0.06823 8 3PY -0.00002 -0.00001 -0.09765 0.00000 0.00001 9 3PZ 0.00756 0.16045 -0.00001 -0.00384 -0.02496 10 4XX 0.01354 -0.00289 -0.00001 0.01455 0.01271 11 4YY 0.00145 -0.00410 0.00002 -0.03467 -0.01136 12 4ZZ -0.01121 0.00719 -0.00001 0.02048 -0.00410 13 4XY 0.00000 0.00000 0.00968 0.00002 0.00001 14 4XZ 0.00621 0.00361 0.00000 -0.00760 0.00346 15 4YZ 0.00000 0.00000 0.00377 0.00000 0.00000 16 2 H 1S -0.08946 -0.12555 -0.00006 0.17815 0.00044 17 2S -0.05168 -0.07363 -0.00005 0.12821 -0.02088 18 3 H 1S -0.05159 0.18258 -0.00006 0.09985 -0.01934 19 2S -0.03903 0.11021 -0.00005 0.06993 -0.03693 20 4 O 1S 0.03121 0.00689 0.01716 0.02551 0.04736 21 2S -0.07136 -0.01198 -0.03803 -0.05654 -0.09380 22 2PX -0.00978 -0.06522 0.25793 -0.27503 -0.11628 23 2PY 0.20380 -0.02954 0.03245 -0.03346 0.26757 24 2PZ 0.01505 0.22663 0.03571 -0.05323 -0.00222 25 3S -0.10316 -0.03690 -0.08375 -0.11261 -0.22085 26 3PX -0.01283 -0.03143 0.13222 -0.14906 -0.07872 27 3PY 0.11915 -0.02147 0.00927 -0.01336 0.16500 28 3PZ 0.00686 0.13119 0.01971 -0.03434 -0.00427 29 4XX -0.01153 0.00067 0.00277 0.01066 0.00119 30 4YY 0.01789 -0.00288 0.00195 -0.00279 0.01973 31 4ZZ -0.00382 0.00647 0.00214 0.00012 0.00085 32 4XY -0.01119 -0.00179 0.01113 -0.01097 -0.00027 33 4XZ -0.00060 -0.00140 0.00129 -0.00074 -0.00107 34 4YZ 0.00291 0.01603 0.00146 -0.00363 0.00069 35 5 O 1S 0.03122 0.00690 -0.01715 0.02553 0.04736 36 2S -0.07137 -0.01200 0.03802 -0.05658 -0.09381 37 2PX -0.00963 -0.06525 -0.25778 -0.27530 -0.11601 38 2PY -0.20381 0.02948 0.03214 0.03311 -0.26755 39 2PZ 0.01505 0.22659 -0.03565 -0.05319 -0.00215 40 3S -0.10317 -0.03694 0.08368 -0.11270 -0.22088 41 3PX -0.01275 -0.03145 -0.13214 -0.14919 -0.07855 42 3PY -0.11916 0.02145 0.00911 0.01318 -0.16499 43 3PZ 0.00686 0.13117 -0.01968 -0.03432 -0.00423 44 4XX -0.01154 0.00067 -0.00279 0.01064 0.00119 45 4YY 0.01790 -0.00288 -0.00192 -0.00277 0.01972 46 4ZZ -0.00382 0.00647 -0.00214 0.00012 0.00085 47 4XY 0.01116 0.00180 0.01113 0.01100 0.00025 48 4XZ -0.00060 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-0.09631 28 3PZ -0.27829 0.06228 0.31337 -0.29228 -0.11432 29 4XX -0.10162 0.10889 -0.08723 0.03222 0.01276 30 4YY 0.19995 0.00766 0.03575 0.08653 0.03390 31 4ZZ 0.13768 -0.16213 0.20775 -0.02572 0.02970 32 4XY -0.00356 0.30765 -0.20567 -0.08701 -0.06854 33 4XZ -0.07180 0.06249 0.06452 -0.12164 0.32093 34 4YZ -0.17956 0.08305 0.27462 -0.22046 0.02709 35 5 O 1S -0.00182 -0.02002 0.01533 0.01246 0.02609 36 2S 0.50637 0.22722 0.26777 0.23667 -0.04720 37 2PX -0.18461 0.22344 0.18340 0.18568 -0.02347 38 2PY -0.13550 -0.20208 -0.07723 -0.06408 0.10896 39 2PZ 0.11025 0.04067 -0.10200 0.09232 0.00967 40 3S -0.96942 -0.10843 -0.76318 -0.63192 -0.36094 41 3PX 0.07267 -0.30747 -0.23060 -0.29923 -0.19401 42 3PY 0.32599 0.16782 0.28901 0.26314 0.09595 43 3PZ -0.27833 -0.05865 0.31395 -0.29207 -0.11409 44 4XX -0.10402 -0.11004 -0.08659 0.03205 0.01263 45 4YY 0.20225 -0.00716 0.03622 0.08647 0.03392 46 4ZZ 0.13767 0.16429 0.20593 -0.02574 0.02974 47 4XY 0.00517 0.31005 0.20228 0.08652 0.06879 48 4XZ 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Eigenvalues -- 2.52258 2.55135 2.68958 2.71575 2.72854 1 1 C 1S 0.00004 0.07825 -0.00004 0.00289 -0.00003 2 2S -0.00022 -0.41740 -0.00021 0.13886 -0.00047 3 2PX 0.00031 0.58421 -0.00019 -0.07518 0.00013 4 2PY -0.04050 0.00035 0.69532 0.00052 0.16217 5 2PZ 0.00008 0.12417 0.00001 0.00013 -0.00001 6 3S -0.00107 -2.24636 0.00038 -0.19020 0.00104 7 3PX 0.00038 0.77771 -0.00032 -0.17082 0.00054 8 3PY 0.06880 0.00017 0.68730 -0.00038 -0.10303 9 3PZ 0.00023 0.19984 -0.00003 -0.09051 0.00022 10 4XX -0.00015 -0.37939 0.00045 0.50851 -0.00174 11 4YY 0.00003 -0.10821 -0.00044 -0.63966 0.00229 12 4ZZ 0.00022 0.64472 -0.00011 0.13820 -0.00059 13 4XY -0.03894 0.00003 -0.83716 0.00045 -0.02222 14 4XZ -0.00027 -0.03563 0.00012 0.12528 -0.00038 15 4YZ -0.28231 0.00017 -0.13483 -0.00020 -0.05766 16 2 H 1S -0.00008 0.10924 0.00004 -0.06900 0.00024 17 2S 0.00016 0.14354 -0.00006 0.11245 -0.00046 18 3 H 1S 0.00008 -0.10903 0.00000 -0.09355 0.00035 19 2S -0.00001 0.21728 -0.00005 0.17222 -0.00062 20 4 O 1S 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0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00234 66 2S 0.00000 0.00000 0.00000 0.00000 -0.00171 67 8 C 1S 0.00000 -0.00014 -0.00001 0.00000 0.00000 68 2S -0.00038 0.00143 0.00009 0.00002 -0.00094 69 2PX -0.00045 0.00301 0.00020 0.00008 0.00000 70 2PY 0.00014 0.00025 0.00004 0.00000 -0.00403 71 2PZ 0.00002 0.00004 0.00154 0.00034 0.00000 72 3S -0.00025 0.00038 0.00003 0.00001 -0.00047 73 3PX 0.00045 0.00012 0.00001 0.00000 0.00000 74 3PY 0.00012 0.00017 0.00001 0.00000 -0.00113 75 3PZ -0.00006 0.00000 0.00098 0.00018 0.00000 76 4XX -0.00005 0.00013 0.00002 0.00002 0.00001 77 4YY 0.00001 0.00001 0.00000 0.00000 -0.00031 78 4ZZ 0.00002 -0.00005 0.00000 0.00000 0.00000 79 4XY -0.00001 -0.00005 0.00001 0.00000 0.00000 80 4XZ 0.00001 0.00001 0.00009 0.00013 0.00000 81 4YZ 0.00000 0.00000 -0.00002 -0.00001 0.00000 82 9 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 83 2S 0.00012 0.00007 0.00000 0.00000 0.00023 51 52 53 54 55 51 2S 0.33413 52 2PX 0.00000 0.34504 53 2PY 0.00000 0.00000 0.43264 54 2PZ 0.00000 0.00000 0.00000 0.39381 55 3S 0.20020 0.00000 0.00000 0.00000 0.22597 56 3PX 0.00000 0.04874 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.05817 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.14901 0.00000 59 4XX -0.00044 0.00000 0.00000 0.00000 -0.00182 60 4YY 0.00105 0.00000 0.00000 0.00000 0.00167 61 4ZZ -0.01275 0.00000 0.00000 0.00000 -0.00699 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 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 H 1S 0.03784 0.05125 0.04716 0.00013 0.04956 66 2S 0.02053 0.02788 0.02796 0.00011 0.03789 67 8 C 1S -0.00094 0.00000 -0.00403 0.00000 -0.00047 68 2S 0.01760 0.00000 0.05229 0.00000 0.01071 69 2PX 0.00000 0.00565 0.00000 0.00000 0.00000 70 2PY 0.05229 0.00000 0.10574 0.00000 0.03631 71 2PZ 0.00000 0.00000 0.00000 0.04022 0.00000 72 3S 0.01071 0.00000 0.03631 0.00000 -0.01415 73 3PX 0.00000 0.00833 0.00000 0.00000 0.00000 74 3PY 0.01420 0.00000 0.01192 0.00000 0.00480 75 3PZ 0.00000 0.00000 0.00000 0.05354 0.00000 76 4XX -0.00105 0.00000 -0.00240 0.00000 -0.00238 77 4YY 0.00351 0.00000 0.00277 0.00000 0.00285 78 4ZZ -0.00044 0.00000 -0.00102 0.00000 -0.00052 79 4XY 0.00000 0.00187 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00376 0.00000 82 9 H 1S -0.00021 -0.00002 -0.00054 0.00000 -0.00374 83 2S -0.00385 -0.00082 -0.00756 0.00000 -0.01298 56 57 58 59 60 56 3PX 0.03686 57 3PY 0.00000 0.03361 58 3PZ 0.00000 0.00000 0.17724 59 4XX 0.00000 0.00000 0.00000 0.00269 60 4YY 0.00000 0.00000 0.00000 -0.00039 0.00112 61 4ZZ 0.00000 0.00000 0.00000 -0.00008 0.00007 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 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 H 1S 0.02321 0.01570 0.00005 0.00066 0.00046 66 2S 0.01630 0.01414 0.00009 0.00083 0.00029 67 8 C 1S 0.00000 -0.00113 0.00000 0.00001 -0.00031 68 2S 0.00000 0.01420 0.00000 -0.00105 0.00351 69 2PX 0.00832 0.00000 0.00000 0.00000 0.00000 70 2PY 0.00000 0.01191 0.00000 -0.00240 0.00277 71 2PZ 0.00000 0.00000 0.05354 0.00000 0.00000 72 3S 0.00000 0.00481 0.00000 -0.00238 0.00284 73 3PX 0.00338 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00036 0.00000 -0.00196 0.00094 75 3PZ 0.00000 0.00000 0.08402 0.00000 0.00000 76 4XX 0.00000 -0.00196 0.00000 0.00006 0.00000 77 4YY 0.00000 0.00094 0.00000 0.00000 -0.00007 78 4ZZ 0.00000 -0.00046 0.00000 0.00001 -0.00008 79 4XY 0.00044 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00223 0.00000 0.00000 82 9 H 1S -0.00042 -0.00319 0.00000 0.00001 0.00000 83 2S -0.00094 -0.00822 0.00002 0.00048 -0.00035 61 62 63 64 65 61 4ZZ 0.00120 62 4XY 0.00000 0.00271 63 4XZ 0.00000 0.00000 0.00124 64 4YZ 0.00000 0.00000 0.00000 0.00114 65 7 H 1S -0.00071 0.00481 0.00001 0.00001 0.21353 66 2S -0.00050 0.00091 0.00000 0.00000 0.09843 67 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S -0.00044 0.00000 0.00000 0.00000 -0.00021 69 2PX 0.00000 0.00187 0.00000 0.00000 -0.00002 70 2PY -0.00102 0.00000 0.00000 0.00000 -0.00054 71 2PZ 0.00000 0.00000 0.00000 0.00376 0.00000 72 3S -0.00052 0.00000 0.00000 0.00000 -0.00374 73 3PX 0.00000 0.00044 0.00000 0.00000 -0.00042 74 3PY -0.00046 0.00000 0.00000 0.00000 -0.00319 75 3PZ 0.00000 0.00000 0.00000 0.00223 0.00000 76 4XX 0.00001 0.00000 0.00000 0.00000 0.00001 77 4YY -0.00008 0.00000 0.00000 0.00000 0.00000 78 4ZZ 0.00002 0.00000 0.00000 0.00000 0.00000 79 4XY 0.00000 -0.00039 0.00000 0.00000 0.00005 80 4XZ 0.00000 0.00000 0.00003 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00024 0.00000 82 9 H 1S 0.00000 0.00005 0.00000 0.00000 0.00000 83 2S 0.00005 0.00019 0.00000 0.00000 0.00002 66 67 68 69 70 66 2S 0.11909 67 8 C 1S 0.00023 2.05165 68 2S -0.00384 -0.01435 0.33413 69 2PX -0.00082 0.00000 0.00000 0.34515 70 2PY -0.00756 0.00000 0.00000 0.00000 0.43259 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S -0.01298 -0.02643 0.20018 0.00000 0.00000 73 3PX -0.00094 0.00000 0.00000 0.04875 0.00000 74 3PY -0.00822 0.00000 0.00000 0.00000 0.05817 75 3PZ 0.00002 0.00000 0.00000 0.00000 0.00000 76 4XX 0.00048 -0.00142 -0.00043 0.00000 0.00000 77 4YY -0.00035 -0.00153 0.00104 0.00000 0.00000 78 4ZZ 0.00005 -0.00086 -0.01275 0.00000 0.00000 79 4XY 0.00019 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00002 -0.00234 0.03784 0.05132 0.04709 83 2S 0.00089 -0.00171 0.02053 0.02792 0.02792 71 72 73 74 75 71 2PZ 0.39376 72 3S 0.00000 0.22594 73 3PX 0.00000 0.00000 0.03686 74 3PY 0.00000 0.00000 0.00000 0.03361 75 3PZ 0.14898 0.00000 0.00000 0.00000 0.17720 76 4XX 0.00000 -0.00182 0.00000 0.00000 0.00000 77 4YY 0.00000 0.00166 0.00000 0.00000 0.00000 78 4ZZ 0.00000 -0.00699 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00013 0.04956 0.02324 0.01568 0.00005 83 2S 0.00011 0.03789 0.01632 0.01412 0.00009 76 77 78 79 80 76 4XX 0.00269 77 4YY -0.00039 0.00112 78 4ZZ -0.00008 0.00007 0.00120 79 4XY 0.00000 0.00000 0.00000 0.00271 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00124 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00067 0.00045 -0.00071 0.00481 0.00001 83 2S 0.00084 0.00029 -0.00050 0.00091 0.00000 81 82 83 81 4YZ 0.00115 82 9 H 1S 0.00001 0.21353 83 2S 0.00000 0.09843 0.11909 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.71050 3 2PX 0.67258 4 2PY 0.53052 5 2PZ 0.77998 6 3S 0.45826 7 3PX 0.18293 8 3PY 0.09874 9 3PZ 0.29802 10 4XX 0.00609 11 4YY 0.00369 12 4ZZ 0.00871 13 4XY 0.02468 14 4XZ 0.02007 15 4YZ 0.01138 16 2 H 1S 0.53975 17 2S 0.30148 18 3 H 1S 0.53981 19 2S 0.32560 20 4 O 1S 1.99238 21 2S 0.90235 22 2PX 0.81766 23 2PY 0.96236 24 2PZ 1.13057 25 3S 1.00044 26 3PX 0.40394 27 3PY 0.55998 28 3PZ 0.68729 29 4XX 0.01030 30 4YY -0.00008 31 4ZZ -0.01417 32 4XY 0.01075 33 4XZ 0.00485 34 4YZ 0.00407 35 5 O 1S 1.99238 36 2S 0.90235 37 2PX 0.81760 38 2PY 0.96241 39 2PZ 1.13054 40 3S 1.00047 41 3PX 0.40385 42 3PY 0.56008 43 3PZ 0.68728 44 4XX 0.01030 45 4YY -0.00009 46 4ZZ -0.01417 47 4XY 0.01076 48 4XZ 0.00485 49 4YZ 0.00407 50 6 C 1S 1.99165 51 2S 0.70770 52 2PX 0.62545 53 2PY 0.77083 54 2PZ 0.64302 55 3S 0.44915 56 3PX 0.11663 57 3PY 0.16231 58 3PZ 0.43846 59 4XX 0.01376 60 4YY 0.00875 61 4ZZ -0.02627 62 4XY 0.02045 63 4XZ 0.00897 64 4YZ 0.00898 65 7 H 1S 0.52714 66 2S 0.30800 67 8 C 1S 1.99165 68 2S 0.70769 69 2PX 0.62562 70 2PY 0.77076 71 2PZ 0.64297 72 3S 0.44911 73 3PX 0.11666 74 3PY 0.16228 75 3PZ 0.43841 76 4XX 0.01377 77 4YY 0.00873 78 4ZZ -0.02627 79 4XY 0.02046 80 4XZ 0.00897 81 4YZ 0.00899 82 9 H 1S 0.52714 83 2S 0.30801 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655133 0.370652 0.352118 0.264448 0.264385 -0.060702 2 H 0.370652 0.593316 -0.067008 -0.032255 -0.032240 0.004575 3 H 0.352118 -0.067008 0.673720 -0.054157 -0.054150 0.007500 4 O 0.264448 -0.032255 -0.054157 8.165772 -0.042696 0.249805 5 O 0.264385 -0.032240 -0.054150 -0.042696 8.165809 -0.046112 6 C -0.060702 0.004575 0.007500 0.249805 -0.046112 4.824681 7 H 0.006378 -0.000198 -0.000051 -0.034816 0.002674 0.372550 8 C -0.060697 0.004576 0.007495 -0.046098 0.249834 0.629343 9 H 0.006379 -0.000197 -0.000051 0.002674 -0.034821 -0.041803 7 8 9 1 C 0.006378 -0.060697 0.006379 2 H -0.000198 0.004576 -0.000197 3 H -0.000051 0.007495 -0.000051 4 O -0.034816 -0.046098 0.002674 5 O 0.002674 0.249834 -0.034821 6 C 0.372550 0.629343 -0.041803 7 H 0.529473 -0.041796 0.000925 8 C -0.041796 4.824576 0.372556 9 H 0.000925 0.372556 0.529484 Mulliken charges: 1 1 C 0.201906 2 H 0.158779 3 H 0.134584 4 O -0.472677 5 O -0.472683 6 C 0.060163 7 H 0.164861 8 C 0.060211 9 H 0.164855 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495269 4 O -0.472677 5 O -0.472683 6 C 0.225024 8 C 0.225066 APT charges: 1 1 C 0.770021 2 H -0.046065 3 H -0.097179 4 O -0.633418 5 O -0.633412 6 C 0.237474 7 H 0.082476 8 C 0.237652 9 H 0.082450 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.626776 4 O -0.633418 5 O -0.633412 6 C 0.319951 8 C 0.320103 Electronic spatial extent (au): = 296.4268 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5946 Y= -0.0002 Z= 0.3881 Tot= 0.7101 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0481 YY= -30.8548 ZZ= -29.5575 XY= 0.0025 XZ= -0.1005 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7721 YY= -3.0347 ZZ= -1.7374 XY= 0.0025 XZ= -0.1005 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1029 YYY= -0.0066 ZZZ= -0.8357 XYY= -6.3068 XXY= 0.0047 XXZ= -0.3980 XZZ= 3.2709 YZZ= 0.0013 YYZ= 0.3646 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6443 YYYY= -155.0358 ZZZZ= -35.1789 XXXY= -0.0058 XXXZ= -3.0467 YYYX= 0.0074 YYYZ= -0.0005 ZZZX= 0.1109 ZZZY= -0.0001 XXYY= -46.7607 XXZZ= -36.6563 YYZZ= -32.2961 XXYZ= -0.0015 YYXZ= -0.0877 ZZXY= -0.0009 N-N= 1.776645807962D+02 E-N=-9.803347821271D+02 KE= 2.647883352785D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176765 29.026924 2 O -19.176759 29.027107 3 O -10.292834 15.888547 4 O -10.235176 15.873856 5 O -10.234275 15.887496 6 O -1.109331 2.289662 7 O -1.013655 2.786231 8 O -0.769473 1.767343 9 O -0.650071 1.926329 10 O -0.613116 1.765186 11 O -0.539381 1.341801 12 O -0.505182 1.277505 13 O -0.452071 1.631072 14 O -0.441423 1.749763 15 O -0.388714 2.034623 16 O -0.367161 2.411899 17 O -0.352459 1.370687 18 O -0.337681 2.362379 19 O -0.195940 1.975757 20 V 0.037937 1.654307 21 V 0.115631 1.811048 22 V 0.119244 1.063216 23 V 0.130578 1.302793 24 V 0.141125 1.851298 25 V 0.166523 1.457560 26 V 0.166791 1.208798 27 V 0.194715 2.514642 28 V 0.324165 1.770336 29 V 0.391475 2.409912 30 V 0.482856 1.804321 31 V 0.518164 2.099537 32 V 0.533238 2.400547 33 V 0.545184 2.660740 34 V 0.580433 1.856033 35 V 0.604310 2.568035 36 V 0.622942 2.167970 37 V 0.668657 2.012137 38 V 0.729465 2.130215 39 V 0.809655 2.683111 40 V 0.827839 2.796726 41 V 0.832592 2.634261 42 V 0.868424 2.432613 43 V 0.898909 2.691953 44 V 0.960053 3.301328 45 V 1.007034 2.498102 46 V 1.034365 2.498364 47 V 1.057450 3.079278 48 V 1.059628 2.787488 49 V 1.153709 2.738359 50 V 1.213441 2.662003 51 V 1.286998 3.091348 52 V 1.393878 2.491830 53 V 1.441276 2.704946 54 V 1.454480 2.736885 55 V 1.518205 2.852341 56 V 1.571271 2.712083 57 V 1.685361 2.815712 58 V 1.716473 2.747340 59 V 1.861081 3.318604 60 V 1.911330 3.618221 61 V 1.937203 3.621308 62 V 1.979420 3.840663 63 V 1.993170 3.554704 64 V 2.064166 3.604748 65 V 2.142353 3.557230 66 V 2.187334 3.889491 67 V 2.242726 3.531727 68 V 2.267542 3.591291 69 V 2.377998 3.637156 70 V 2.420453 3.728324 71 V 2.522581 3.775810 72 V 2.551350 4.350477 73 V 2.689579 4.423543 74 V 2.715748 4.283789 75 V 2.728544 4.876658 76 V 2.868676 4.609140 77 V 2.904518 4.699931 78 V 3.102619 4.777073 79 V 3.911287 10.626477 80 V 4.029275 11.035417 81 V 4.145973 10.298774 82 V 4.293935 10.139544 83 V 4.337285 10.004297 Total kinetic energy from orbitals= 2.647883352785D+02 Exact polarizability: 40.131 0.001 37.496 0.076 0.001 22.091 Approx polarizability: 51.838 -0.004 68.278 -0.490 0.002 30.558 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0017 -0.0017 -0.0016 2.3055 5.8076 7.0337 Low frequencies --- 152.8710 509.6748 715.4857 Diagonal vibrational polarizability: 4.9480355 3.8898908 16.5388037 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 152.8708 509.6748 715.4857 Red. masses -- 2.6200 4.5508 1.4449 Frc consts -- 0.0361 0.6965 0.4358 IR Inten -- 11.3050 0.1348 44.1877 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.18 0.00 0.07 0.00 -0.04 0.00 0.01 2 1 0.25 0.00 0.54 0.00 -0.03 0.00 -0.04 0.00 0.01 3 1 -0.55 0.00 0.37 0.00 0.13 0.00 -0.07 0.00 0.01 4 8 0.01 0.02 -0.18 -0.01 -0.03 0.18 0.00 -0.09 0.02 5 8 0.01 -0.02 -0.18 0.01 -0.03 -0.18 0.00 0.09 0.02 6 6 0.02 0.00 0.10 -0.01 0.00 -0.34 0.02 0.00 -0.09 7 1 0.03 0.00 0.21 -0.03 0.01 -0.58 0.02 0.05 0.69 8 6 0.02 0.00 0.10 0.01 0.00 0.34 0.02 0.00 -0.09 9 1 0.03 0.00 0.21 0.03 0.01 0.58 0.02 -0.05 0.69 4 5 6 A A A Frequencies -- 724.7158 780.2508 885.4534 Red. masses -- 3.6374 1.2720 8.1827 Frc consts -- 1.1256 0.4563 3.7799 IR Inten -- 13.0760 0.2008 15.8856 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.05 0.00 0.01 0.00 0.00 0.26 0.00 2 1 0.08 0.00 -0.04 0.00 -0.01 0.00 0.00 -0.24 0.00 3 1 0.34 0.00 0.00 0.00 0.02 0.00 0.00 0.06 0.00 4 8 0.01 0.26 0.00 -0.01 0.00 0.01 -0.28 0.18 0.00 5 8 0.01 -0.26 0.00 0.01 0.00 -0.01 0.28 0.18 0.00 6 6 -0.11 0.01 -0.07 0.00 -0.01 0.11 -0.19 -0.33 0.00 7 1 0.13 -0.22 0.53 -0.06 0.01 -0.69 -0.20 -0.34 0.16 8 6 -0.11 -0.01 -0.07 0.00 -0.01 -0.11 0.19 -0.33 0.00 9 1 0.13 0.22 0.53 0.06 0.01 0.70 0.20 -0.34 -0.16 7 8 9 A A A Frequencies -- 943.9483 1008.9076 1023.8569 Red. masses -- 3.4680 4.6287 5.4007 Frc consts -- 1.8207 2.7760 3.3356 IR Inten -- 90.8261 15.8548 15.8856 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.34 0.00 0.00 -0.14 0.00 0.45 0.00 0.12 2 1 0.00 0.58 0.00 0.00 0.11 0.00 0.39 0.00 0.05 3 1 0.00 0.18 0.00 0.00 0.38 0.00 0.49 0.00 0.08 4 8 -0.02 -0.19 -0.04 0.19 0.05 0.00 -0.01 -0.17 -0.07 5 8 0.02 -0.19 0.04 -0.19 0.05 0.00 -0.01 0.16 -0.07 6 6 -0.05 0.03 0.02 -0.32 -0.03 -0.01 -0.21 0.00 0.02 7 1 -0.33 0.32 0.10 -0.50 0.16 -0.01 -0.32 0.08 -0.01 8 6 0.05 0.03 -0.02 0.32 -0.03 0.01 -0.22 0.00 0.02 9 1 0.33 0.32 -0.10 0.49 0.16 0.01 -0.33 -0.08 -0.01 10 11 12 A A A Frequencies -- 1121.0293 1167.2424 1205.5094 Red. masses -- 1.7687 1.5620 2.3229 Frc consts -- 1.3096 1.2538 1.9889 IR Inten -- 34.1550 14.4799 171.1513 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.09 -0.09 0.00 0.16 -0.12 0.00 -0.03 2 1 -0.19 0.00 -0.16 -0.59 0.00 -0.37 -0.10 0.00 -0.02 3 1 0.32 0.00 -0.01 0.58 0.00 -0.09 -0.05 0.00 -0.05 4 8 -0.08 0.04 -0.02 0.04 -0.03 -0.05 0.17 0.02 0.00 5 8 -0.08 -0.04 -0.02 0.04 0.03 -0.05 0.17 -0.02 0.00 6 6 0.11 0.06 -0.01 -0.02 -0.03 0.01 -0.11 0.02 0.01 7 1 -0.31 0.54 0.03 0.13 -0.20 -0.03 -0.50 0.43 0.04 8 6 0.11 -0.06 -0.01 -0.02 0.03 0.01 -0.11 -0.02 0.01 9 1 -0.31 -0.54 0.03 0.13 0.20 -0.03 -0.50 -0.43 0.04 13 14 15 A A A Frequencies -- 1220.6845 1315.5807 1466.7323 Red. masses -- 1.0789 1.2805 1.3627 Frc consts -- 0.9472 1.3057 1.7273 IR Inten -- 0.7459 2.4754 8.3105 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 2 1 0.00 0.76 0.00 0.00 -0.16 0.00 0.00 0.62 0.00 3 1 0.00 -0.63 0.00 0.00 -0.45 0.00 0.00 0.71 0.00 4 8 -0.01 0.02 0.03 0.02 0.04 0.01 -0.05 0.02 0.00 5 8 0.01 0.01 -0.03 -0.02 0.04 -0.01 0.05 0.02 0.00 6 6 -0.03 0.00 0.01 0.08 -0.06 -0.01 0.06 -0.04 -0.01 7 1 0.06 -0.10 0.00 -0.40 0.46 0.04 -0.12 0.17 0.01 8 6 0.03 0.00 -0.01 -0.08 -0.06 0.01 -0.06 -0.04 0.01 9 1 -0.06 -0.10 0.00 0.40 0.46 -0.04 0.12 0.17 -0.01 16 17 18 A A A Frequencies -- 1567.3959 1702.5883 2973.6161 Red. masses -- 1.1056 5.8148 1.0725 Frc consts -- 1.6003 9.9312 5.5874 IR Inten -- 7.2703 29.6301 125.8728 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.02 -0.03 0.00 0.01 -0.04 0.00 -0.07 2 1 0.45 0.00 0.54 -0.07 0.00 -0.03 0.11 0.00 -0.13 3 1 0.65 0.00 -0.27 -0.04 0.00 0.00 0.33 0.00 0.92 4 8 -0.01 -0.01 0.00 0.03 -0.04 -0.01 0.00 0.00 0.00 5 8 -0.01 0.01 0.00 0.03 0.04 -0.01 0.00 0.00 0.00 6 6 0.01 0.00 0.00 -0.07 0.46 0.01 0.00 0.00 0.00 7 1 0.01 0.00 0.00 0.52 -0.04 -0.05 0.00 0.00 0.00 8 6 0.01 0.00 0.00 -0.07 -0.46 0.01 0.00 0.00 0.00 9 1 0.01 0.00 0.00 0.52 0.04 -0.05 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 3115.3712 3300.8582 3326.2209 Red. masses -- 1.0976 1.0885 1.1130 Frc consts -- 6.2767 6.9878 7.2551 IR Inten -- 50.2497 1.4522 1.6062 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.72 0.00 -0.67 0.00 0.00 0.00 0.01 0.00 -0.01 3 1 -0.06 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 0.01 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.04 -0.04 0.00 0.05 0.05 0.00 7 1 0.01 0.00 0.00 0.52 0.48 -0.03 -0.51 -0.48 0.03 8 6 0.00 0.00 0.00 0.04 -0.04 0.00 0.04 -0.05 0.00 9 1 0.01 0.00 0.00 -0.52 0.48 0.03 -0.51 0.48 0.03 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 201.59743 210.82223 397.23442 X -0.00108 0.99999 0.00426 Y 1.00000 0.00108 0.00000 Z 0.00000 -0.00426 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42964 0.41084 0.21804 Rotational constants (GHZ): 8.95220 8.56049 4.54326 Zero-point vibrational energy 180803.5 (Joules/Mol) 43.21309 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 219.95 733.31 1029.42 1042.70 1122.61 (Kelvin) 1273.97 1358.13 1451.59 1473.10 1612.91 1679.40 1734.46 1756.29 1892.82 2110.30 2255.13 2449.64 4278.37 4482.32 4749.19 4785.68 Zero-point correction= 0.068864 (Hartree/Particle) Thermal correction to Energy= 0.073114 Thermal correction to Enthalpy= 0.074058 Thermal correction to Gibbs Free Energy= 0.041837 Sum of electronic and zero-point Energies= -267.041615 Sum of electronic and thermal Energies= -267.037365 Sum of electronic and thermal Enthalpies= -267.036421 Sum of electronic and thermal Free Energies= -267.068642 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.880 14.242 67.815 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.338 Vibrational 44.102 8.280 4.737 Vibration 1 0.619 1.899 2.636 Vibration 2 0.865 1.229 0.634 Q Log10(Q) Ln(Q) Total Bot 0.570529D-19 -19.243722 -44.310308 Total V=0 0.270179D+13 12.431652 28.624936 Vib (Bot) 0.510578D-31 -31.291938 -72.052350 Vib (Bot) 1 0.132530D+01 0.122314 0.281638 Vib (Bot) 2 0.319687D+00 -0.495274 -1.140412 Vib (V=0) 0.241789D+01 0.383436 0.882894 Vib (V=0) 1 0.191648D+01 0.282504 0.650490 Vib (V=0) 2 0.109346D+01 0.038805 0.089351 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465126D+05 4.667571 10.747478 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012868 0.000040105 -0.000034207 2 1 0.000006716 0.000004815 0.000001904 3 1 -0.000007333 0.000000897 0.000010179 4 8 0.000035244 -0.000016889 0.000013667 5 8 -0.000052818 -0.000015595 0.000006084 6 6 -0.000034337 0.000010611 -0.000013322 7 1 0.000004339 0.000000156 0.000004205 8 6 0.000036435 -0.000023383 0.000011230 9 1 -0.000001113 -0.000000718 0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052818 RMS 0.000020608 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035489 RMS 0.000010730 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00282 0.01130 0.02190 0.03492 0.08371 Eigenvalues --- 0.09254 0.10351 0.10680 0.11507 0.12082 Eigenvalues --- 0.20764 0.26509 0.26676 0.29226 0.32174 Eigenvalues --- 0.34981 0.37903 0.38483 0.38965 0.42464 Eigenvalues --- 0.58834 Angle between quadratic step and forces= 72.80 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024494 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06619 0.00000 0.00000 0.00001 0.00001 2.06620 R2 2.08619 -0.00001 0.00000 -0.00003 -0.00003 2.08616 R3 2.69833 0.00003 0.00000 0.00017 0.00017 2.69849 R4 2.69865 -0.00004 0.00000 -0.00016 -0.00016 2.69849 R5 2.62571 -0.00002 0.00000 -0.00011 -0.00011 2.62560 R6 2.62548 0.00003 0.00000 0.00012 0.00012 2.62560 R7 2.03786 0.00000 0.00000 0.00001 0.00001 2.03787 R8 2.51358 -0.00002 0.00000 -0.00004 -0.00004 2.51355 R9 2.03788 0.00000 0.00000 -0.00001 -0.00001 2.03787 A1 1.93589 0.00000 0.00000 -0.00006 -0.00006 1.93583 A2 1.91602 0.00000 0.00000 -0.00008 -0.00008 1.91594 A3 1.91600 -0.00001 0.00000 -0.00005 -0.00005 1.91594 A4 1.91018 0.00000 0.00000 0.00001 0.00001 1.91019 A5 1.91004 0.00001 0.00000 0.00015 0.00015 1.91019 A6 1.87468 0.00000 0.00000 0.00004 0.00004 1.87472 A7 1.81619 0.00000 0.00000 0.00002 0.00002 1.81621 A8 1.81612 0.00000 0.00000 0.00009 0.00009 1.81621 A9 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A10 1.92798 0.00001 0.00000 0.00008 0.00008 1.92806 A11 2.31367 -0.00001 0.00000 -0.00009 -0.00009 2.31358 A12 1.92810 0.00000 0.00000 -0.00004 -0.00004 1.92806 A13 2.04064 0.00000 0.00000 -0.00002 -0.00002 2.04062 A14 2.31351 0.00000 0.00000 0.00007 0.00007 2.31358 D1 -2.40016 0.00001 0.00000 0.00054 0.00054 -2.39962 D2 1.75441 0.00001 0.00000 0.00065 0.00065 1.75507 D3 -0.31767 -0.00001 0.00000 0.00045 0.00045 -0.31723 D4 2.40023 0.00000 0.00000 -0.00060 -0.00060 2.39962 D5 -1.75445 -0.00001 0.00000 -0.00061 -0.00061 -1.75507 D6 0.31772 0.00000 0.00000 -0.00050 -0.00050 0.31723 D7 -2.98310 0.00000 0.00000 -0.00040 -0.00040 -2.98351 D8 0.19862 0.00001 0.00000 -0.00023 -0.00023 0.19838 D9 -0.19873 0.00000 0.00000 0.00035 0.00035 -0.19838 D10 2.98329 0.00000 0.00000 0.00021 0.00021 2.98351 D11 0.00009 -0.00001 0.00000 -0.00009 -0.00009 0.00000 D12 3.09274 0.00000 0.00000 0.00007 0.00007 3.09281 D13 -3.09291 0.00000 0.00000 0.00011 0.00011 -3.09281 D14 -0.00027 0.00000 0.00000 0.00027 0.00027 0.00000 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000821 0.001800 YES RMS Displacement 0.000245 0.001200 YES Predicted change in Energy=-1.536433D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0934 -DE/DX = 0.0 ! ! R2 R(1,3) 1.104 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4279 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4281 -DE/DX = 0.0 ! ! R5 R(4,6) 1.3895 -DE/DX = 0.0 ! ! R6 R(5,8) 1.3893 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0784 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3301 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0784 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.9182 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.7801 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.7785 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.445 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4371 -DE/DX = 0.0 ! ! A6 A(4,1,5) 107.4113 -DE/DX = 0.0 ! ! A7 A(1,4,6) 104.0599 -DE/DX = 0.0 ! ! A8 A(1,5,8) 104.0559 -DE/DX = 0.0 ! ! A9 A(4,6,7) 116.9191 -DE/DX = 0.0 ! ! A10 A(4,6,8) 110.4649 -DE/DX = 0.0 ! ! A11 A(7,6,8) 132.5636 -DE/DX = 0.0 ! ! A12 A(5,8,6) 110.4723 -DE/DX = 0.0 ! ! A13 A(5,8,9) 116.9201 -DE/DX = 0.0 ! ! A14 A(6,8,9) 132.5545 -DE/DX = 0.0 ! ! D1 D(2,1,4,6) -137.5189 -DE/DX = 0.0 ! ! D2 D(3,1,4,6) 100.5206 -DE/DX = 0.0 ! ! D3 D(5,1,4,6) -18.2014 -DE/DX = 0.0 ! ! D4 D(2,1,5,8) 137.5228 -DE/DX = 0.0 ! ! D5 D(3,1,5,8) -100.5228 -DE/DX = 0.0 ! ! D6 D(4,1,5,8) 18.2043 -DE/DX = 0.0 ! ! D7 D(1,4,6,7) -170.9192 -DE/DX = 0.0 ! ! D8 D(1,4,6,8) 11.3798 -DE/DX = 0.0 ! ! D9 D(1,5,8,6) -11.3866 -DE/DX = 0.0 ! ! D10 D(1,5,8,9) 170.9301 -DE/DX = 0.0 ! ! D11 D(4,6,8,5) 0.0054 -DE/DX = 0.0 ! ! D12 D(4,6,8,9) 177.2008 -DE/DX = 0.0 ! ! D13 D(7,6,8,5) -177.211 -DE/DX = 0.0 ! ! D14 D(7,6,8,9) -0.0156 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RB3LYP|6-31G(d)|C3H4O2|LLT15|19-Oc t-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||Title Card Required||0,1|C,-1.160641473,-0.0088012631,-0.016 2023129|H,-1.9463632858,0.1027084119,0.7359184|H,-1.5944345654,-0.1713 619778,-1.0182670465|O,-0.3203719717,-1.112399169,0.3227635679|O,-0.34 19341455,1.1610984925,-0.0368629589|C,0.9647288086,-0.648131584,0.0705 880324|H,1.762816061,-1.3720214282,0.114904635|C,0.9521577435,0.665597 6826,-0.1372778677|H,1.7366015084,1.3824980452,-0.3207245493||Version= EM64W-G09RevD.01|State=1-A|HF=-267.1104791|RMSD=1.558e-009|RMSF=2.061e -005|ZeroPoint=0.0688644|Thermal=0.0731141|Dipole=0.2282765,-0.0230534 ,-0.1593974|DipoleDeriv=1.0568028,0.0252441,0.1283439,0.0361289,0.5392 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Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 19 14:57:16 2017.