Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5240. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\mw4015\Desktop\13and631G.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.23445 0.38542 -0.25818 C 1.21462 1.74597 -0.00007 C 3.40335 1.07299 -0.0002 H 0.50319 -0.39314 -0.28172 H 0.48182 2.52342 0. H 3.8304 1.18535 -1.00495 H 4.11752 0.97073 0.82684 O 2.52748 -0.09354 0.00022 O 2.5278 2.23972 0.00013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.385 estimate D2E/DX2 ! ! R2 R(1,4) 1.0684 estimate D2E/DX2 ! ! R3 R(1,8) 1.4029 estimate D2E/DX2 ! ! R4 R(2,5) 1.0684 estimate D2E/DX2 ! ! R5 R(2,9) 1.4029 estimate D2E/DX2 ! ! R6 R(3,6) 1.0975 estimate D2E/DX2 ! ! R7 R(3,7) 1.0975 estimate D2E/DX2 ! ! R8 R(3,8) 1.4588 estimate D2E/DX2 ! ! R9 R(3,9) 1.4587 estimate D2E/DX2 ! ! A1 A(2,1,4) 135.2502 estimate D2E/DX2 ! ! A2 A(2,1,8) 108.3167 estimate D2E/DX2 ! ! A3 A(4,1,8) 112.7128 estimate D2E/DX2 ! ! A4 A(1,2,5) 136.4442 estimate D2E/DX2 ! ! A5 A(1,2,9) 109.4125 estimate D2E/DX2 ! ! A6 A(5,2,9) 112.7002 estimate D2E/DX2 ! ! A7 A(6,3,7) 116.501 estimate D2E/DX2 ! ! A8 A(6,3,8) 108.4068 estimate D2E/DX2 ! ! A9 A(6,3,9) 98.7355 estimate D2E/DX2 ! ! A10 A(7,3,8) 108.4205 estimate D2E/DX2 ! ! A11 A(7,3,9) 117.7065 estimate D2E/DX2 ! ! A12 A(8,3,9) 106.2139 estimate D2E/DX2 ! ! A13 A(1,8,3) 106.28 estimate D2E/DX2 ! ! A14 A(2,9,3) 106.2793 estimate D2E/DX2 ! ! D1 D(4,1,2,5) -20.6795 estimate D2E/DX2 ! ! D2 D(4,1,2,9) 174.6464 estimate D2E/DX2 ! ! D3 D(8,1,2,5) -176.4155 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 18.9104 estimate D2E/DX2 ! ! D5 D(2,1,8,3) -18.3293 estimate D2E/DX2 ! ! D6 D(4,1,8,3) 179.9488 estimate D2E/DX2 ! ! D7 D(1,2,9,3) -11.3779 estimate D2E/DX2 ! ! D8 D(5,2,9,3) -179.9919 estimate D2E/DX2 ! ! D9 D(6,3,8,1) -94.19 estimate D2E/DX2 ! ! D10 D(7,3,8,1) 138.4728 estimate D2E/DX2 ! ! D11 D(9,3,8,1) 11.0857 estimate D2E/DX2 ! ! D12 D(6,3,9,2) 112.1387 estimate D2E/DX2 ! ! D13 D(7,3,9,2) -121.6611 estimate D2E/DX2 ! ! D14 D(8,3,9,2) -0.0329 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 1.234454 0.385420 -0.258177 2 6 0 1.214622 1.745969 -0.000070 3 6 0 3.403348 1.072990 -0.000201 4 1 0 0.503193 -0.393141 -0.281717 5 1 0 0.481824 2.523416 0.000004 6 1 0 3.830398 1.185349 -1.004951 7 1 0 4.117524 0.970726 0.826835 8 8 0 2.527475 -0.093544 0.000216 9 8 0 2.527795 2.239725 0.000127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384957 0.000000 3 C 2.289849 2.289852 0.000000 4 H 1.068388 2.271838 3.261854 0.000000 5 H 2.281257 1.068371 3.261754 2.930210 0.000000 6 H 2.817177 2.857685 1.097506 3.752998 3.743435 7 H 3.135591 3.116346 1.097495 4.019006 4.038912 8 O 1.402882 2.259954 1.458751 2.065663 3.321621 9 O 2.275500 1.402932 1.458720 3.333232 2.065545 6 7 8 9 6 H 0.000000 7 H 1.866533 0.000000 8 O 2.084115 2.084281 0.000000 9 O 1.954141 2.195687 2.333269 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 1.019396 -0.661260 0.114951 2 6 0 0.983415 0.708652 -0.085428 3 6 0 -1.180489 -0.032882 0.019795 4 1 0 1.773076 -1.416537 0.060375 5 1 0 1.691811 1.508312 -0.097060 6 1 0 -1.547052 0.024672 1.052673 7 1 0 -1.941634 -0.123839 -0.765621 8 8 0 -0.272730 -1.170042 -0.084120 9 8 0 -0.341037 1.160084 0.015835 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6863693 8.2649669 4.3887271 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.926379811527 -1.249601177819 0.217225889707 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 1.926379811527 -1.249601177819 0.217225889707 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 1.926379811527 -1.249601177819 0.217225889707 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.926379811527 -1.249601177819 0.217225889707 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.858384822033 1.339157328984 -0.161435627022 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.858384822033 1.339157328984 -0.161435627022 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.858384822033 1.339157328984 -0.161435627022 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.858384822033 1.339157328984 -0.161435627022 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.230799977977 -0.062138567331 0.037407094905 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.230799977977 -0.062138567331 0.037407094905 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.230799977977 -0.062138567331 0.037407094905 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.230799977977 -0.062138567331 0.037407094905 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 3.350628503365 -2.676866108273 0.114092418434 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 3.350628503365 -2.676866108273 0.114092418434 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 3.197059118419 2.850296361438 -0.183417522305 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 3.197059118419 2.850296361438 -0.183417522305 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -2.923504773246 0.046623885860 1.989264414423 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -2.923504773246 0.046623885860 1.989264414423 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -3.669156482199 -0.234021330291 -1.446814828600 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -3.669156482199 -0.234021330291 -1.446814828600 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -0.515385375015 -2.211058723008 -0.158962832617 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 -0.515385375015 -2.211058723008 -0.158962832617 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 -0.515385375015 -2.211058723008 -0.158962832617 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -0.515385375015 -2.211058723008 -0.158962832617 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -0.644466412465 2.192241434041 0.029924254180 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 -0.644466412465 2.192241434041 0.029924254180 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 -0.644466412465 2.192241434041 0.029924254180 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -0.644466412465 2.192241434041 0.029924254180 0.8000000000D+00 0.1000000000D+01 There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 174.8927118712 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= 2.97D-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) = -267.093737851 A.U. after 14 cycles NFock= 14 Conv=0.32D-08 -V/T= 2.0096 ********************************************************************** 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 -- -19.17601 -19.17475 -10.29603 -10.24294 -10.23973 Alpha occ. eigenvalues -- -1.09170 -1.00333 -0.76105 -0.64127 -0.61485 Alpha occ. eigenvalues -- -0.53284 -0.50071 -0.44976 -0.43681 -0.38859 Alpha occ. eigenvalues -- -0.35704 -0.34469 -0.33815 -0.19043 Alpha virt. eigenvalues -- 0.01649 0.10048 0.11621 0.12675 0.14034 Alpha virt. eigenvalues -- 0.15575 0.16958 0.18543 0.30998 0.36456 Alpha virt. eigenvalues -- 0.48935 0.51903 0.52394 0.53134 0.58372 Alpha virt. eigenvalues -- 0.58816 0.61565 0.65962 0.73406 0.79918 Alpha virt. eigenvalues -- 0.81840 0.85603 0.87830 0.89857 0.95621 Alpha virt. eigenvalues -- 0.96751 1.00099 1.04219 1.07830 1.16388 Alpha virt. eigenvalues -- 1.21707 1.32153 1.38607 1.41602 1.43623 Alpha virt. eigenvalues -- 1.53552 1.56702 1.65623 1.71568 1.85333 Alpha virt. eigenvalues -- 1.89792 1.91032 1.94230 1.97747 2.06655 Alpha virt. eigenvalues -- 2.11170 2.12148 2.24343 2.25328 2.34995 Alpha virt. eigenvalues -- 2.38814 2.45992 2.54034 2.67019 2.68332 Alpha virt. eigenvalues -- 2.73145 2.82844 2.83926 3.04450 3.89546 Alpha virt. eigenvalues -- 3.92424 4.12061 4.29704 4.34675 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17601 -19.17475 -10.29603 -10.24294 -10.23973 1 1 C 1S -0.00001 0.00000 -0.00011 0.09393 0.98837 2 2S 0.00007 0.00024 -0.00034 0.00421 0.04842 3 2PX 0.00007 -0.00034 0.00001 -0.00008 -0.00102 4 2PY -0.00002 -0.00016 -0.00016 -0.00040 -0.00027 5 2PZ 0.00000 -0.00006 -0.00001 0.00003 -0.00037 6 3S 0.00012 -0.00179 0.00040 0.00315 -0.01215 7 3PX -0.00056 0.00108 -0.00105 0.00008 0.00051 8 3PY 0.00016 0.00067 0.00083 0.00182 -0.00212 9 3PZ 0.00006 0.00022 0.00008 -0.00014 0.00067 10 4XX -0.00007 0.00017 0.00015 -0.00107 -0.00883 11 4YY -0.00011 0.00009 -0.00003 -0.00119 -0.00894 12 4ZZ -0.00003 0.00003 -0.00013 -0.00103 -0.00949 13 4XY 0.00004 0.00012 -0.00003 0.00004 -0.00005 14 4XZ 0.00001 0.00003 0.00001 -0.00002 0.00005 15 4YZ 0.00001 0.00001 0.00000 0.00004 0.00000 16 2 C 1S 0.00000 0.00000 -0.00011 0.98832 -0.09431 17 2S 0.00024 0.00008 -0.00034 0.04823 -0.00503 18 2PX -0.00034 0.00007 -0.00001 -0.00103 0.00009 19 2PY 0.00015 0.00003 0.00016 0.00033 0.00034 20 2PZ 0.00003 0.00000 0.00002 0.00028 -0.00007 21 3S -0.00190 0.00001 0.00040 -0.01054 0.00590 22 3PX 0.00121 -0.00045 -0.00099 0.00012 -0.00012 23 3PY -0.00055 -0.00010 -0.00083 0.00134 -0.00253 24 3PZ -0.00014 -0.00006 -0.00005 -0.00049 0.00026 25 4XX 0.00017 -0.00006 0.00015 -0.00888 0.00063 26 4YY 0.00008 -0.00011 -0.00002 -0.00899 0.00052 27 4ZZ 0.00003 -0.00002 -0.00014 -0.00956 0.00077 28 4XY -0.00011 -0.00005 0.00003 0.00005 -0.00004 29 4XZ -0.00001 -0.00002 -0.00001 -0.00003 0.00002 30 4YZ 0.00001 0.00001 0.00000 -0.00002 0.00006 31 3 C 1S 0.00002 0.00002 0.99306 0.00001 0.00000 32 2S 0.00018 0.00019 0.04850 -0.00039 -0.00037 33 2PX 0.00018 0.00019 0.00094 0.00011 0.00008 34 2PY 0.00029 -0.00028 0.00005 -0.00001 0.00004 35 2PZ 0.00001 -0.00004 -0.00004 0.00000 -0.00007 36 3S -0.00186 -0.00191 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0.00000 0.00000 0.00000 69 9 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 70 2S 0.00000 -0.00001 0.00000 0.00033 0.00003 71 2PX 0.00000 0.00000 0.00000 -0.00004 0.00002 72 2PY 0.00000 -0.00007 0.00000 -0.00093 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00003 0.00000 74 3S 0.00004 -0.00107 0.00006 0.00500 0.00033 75 3PX 0.00001 0.00000 0.00000 -0.00029 0.00033 76 3PY 0.00001 -0.00584 0.00005 -0.00453 0.00006 77 3PZ 0.00000 -0.00003 0.00034 0.00027 -0.00001 78 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 79 4YY 0.00000 0.00001 0.00000 -0.00023 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 81 4XY 0.00000 0.00000 0.00000 -0.00001 -0.00001 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 3PY 0.27996 62 3PZ 0.00000 0.42302 63 4XX 0.00000 0.00000 0.00095 64 4YY 0.00000 0.00000 -0.00008 0.00288 65 4ZZ 0.00000 0.00000 0.00003 -0.00008 0.00069 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00002 0.00000 0.00000 0.00000 0.00000 70 2S -0.00052 0.00002 0.00000 0.00000 0.00000 71 2PX -0.00002 0.00000 0.00000 0.00000 0.00000 72 2PY -0.00573 0.00001 0.00000 0.00001 0.00000 73 2PZ 0.00000 0.00034 0.00000 0.00000 0.00000 74 3S -0.00570 0.00049 0.00000 -0.00025 0.00002 75 3PX -0.00007 0.00000 0.00000 0.00000 0.00000 76 3PY -0.02503 0.00021 -0.00012 0.00000 0.00003 77 3PZ 0.00000 0.00314 -0.00001 -0.00002 0.00000 78 4XX -0.00013 -0.00001 0.00000 0.00000 0.00000 79 4YY 0.00005 -0.00002 0.00000 0.00002 0.00000 80 4ZZ 0.00004 0.00000 0.00000 0.00000 0.00000 81 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 4XY 0.00155 67 4XZ 0.00000 0.00056 68 4YZ 0.00000 0.00000 0.00136 69 9 O 1S 0.00000 0.00000 0.00000 2.07616 70 2S 0.00000 0.00000 0.00000 -0.04192 0.50843 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00001 0.00000 0.00000 -0.04137 0.45460 75 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 3PY 0.00002 0.00000 -0.00001 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00059 0.00157 79 4YY 0.00000 0.00000 0.00000 -0.00043 -0.00399 80 4ZZ 0.00000 0.00000 0.00000 -0.00037 -0.00614 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.53816 72 2PY 0.00000 0.65688 73 2PZ 0.00000 0.00000 0.82328 74 3S 0.00000 0.00000 0.00000 0.76092 75 3PX 0.14235 0.00000 0.00000 0.00000 0.15297 76 3PY 0.00000 0.21195 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.29703 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00038 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01152 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00883 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.27389 77 3PZ 0.00000 0.43045 78 4XX 0.00000 0.00000 0.00100 79 4YY 0.00000 0.00000 -0.00008 0.00283 80 4ZZ 0.00000 0.00000 0.00004 -0.00007 0.00063 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 81 4XY 0.00160 82 4XZ 0.00000 0.00059 83 4YZ 0.00000 0.00000 0.00133 Gross orbital populations: 1 1 1 C 1S 1.99170 2 2S 0.71135 3 2PX 0.61396 4 2PY 0.75138 5 2PZ 0.63665 6 3S 0.48187 7 3PX 0.12091 8 3PY 0.16031 9 3PZ 0.45642 10 4XX 0.01130 11 4YY 0.00972 12 4ZZ -0.02590 13 4XY 0.01966 14 4XZ 0.00865 15 4YZ 0.00829 16 2 C 1S 1.99168 17 2S 0.71398 18 2PX 0.60613 19 2PY 0.76656 20 2PZ 0.62448 21 3S 0.47123 22 3PX 0.11831 23 3PY 0.16199 24 3PZ 0.44904 25 4XX 0.01063 26 4YY 0.01108 27 4ZZ -0.02598 28 4XY 0.01931 29 4XZ 0.00890 30 4YZ 0.00771 31 3 C 1S 1.99198 32 2S 0.71320 33 2PX 0.65340 34 2PY 0.51636 35 2PZ 0.78764 36 3S 0.47820 37 3PX 0.17809 38 3PY 0.10602 39 3PZ 0.30027 40 4XX 0.00328 41 4YY 0.00106 42 4ZZ 0.01108 43 4XY 0.02370 44 4XZ 0.01931 45 4YZ 0.00916 46 4 H 1S 0.52988 47 2S 0.30666 48 5 H 1S 0.53003 49 2S 0.30393 50 6 H 1S 0.54025 51 2S 0.30951 52 7 H 1S 0.53481 53 2S 0.30023 54 8 O 1S 1.99244 55 2S 0.90493 56 2PX 0.81079 57 2PY 0.95814 58 2PZ 1.12522 59 3S 1.00098 60 3PX 0.40653 61 3PY 0.57366 62 3PZ 0.69047 63 4XX 0.01091 64 4YY -0.00052 65 4ZZ -0.01454 66 4XY 0.01067 67 4XZ 0.00475 68 4YZ 0.00363 69 9 O 1S 1.99244 70 2S 0.90451 71 2PX 0.81396 72 2PY 0.95020 73 2PZ 1.12889 74 3S 1.00705 75 3PX 0.41186 76 3PY 0.56448 77 3PZ 0.69535 78 4XX 0.01042 79 4YY 0.00016 80 4ZZ -0.01519 81 4XY 0.01027 82 4XZ 0.00468 83 4YZ 0.00348 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.871980 0.597947 -0.053906 0.370387 -0.038516 0.001556 2 C 0.597947 4.852377 -0.054122 -0.037350 0.369888 0.012007 3 C -0.053906 -0.054122 4.674435 0.006169 0.006537 0.368968 4 H 0.370387 -0.037350 0.006169 0.532245 0.000359 -0.000402 5 H -0.038516 0.369888 0.006537 0.000359 0.531271 -0.000119 6 H 0.001556 0.012007 0.368968 -0.000402 -0.000119 0.633835 7 H 0.007056 0.000039 0.356563 -0.000055 -0.000175 -0.059038 8 O 0.243078 -0.047497 0.253377 -0.037537 0.002783 -0.040606 9 O -0.043314 0.241750 0.234722 0.002726 -0.038061 -0.066444 7 8 9 1 C 0.007056 0.243078 -0.043314 2 C 0.000039 -0.047497 0.241750 3 C 0.356563 0.253377 0.234722 4 H -0.000055 -0.037537 0.002726 5 H -0.000175 0.002783 -0.038061 6 H -0.059038 -0.040606 -0.066444 7 H 0.593062 -0.038720 -0.023686 8 O -0.038720 8.182652 -0.039463 9 O -0.023686 -0.039463 8.214341 Mulliken charges: 1 1 C 0.043732 2 C 0.064960 3 C 0.207257 4 H 0.163457 5 H 0.166034 6 H 0.150243 7 H 0.164956 8 O -0.478068 9 O -0.482570 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.207189 2 C 0.230994 3 C 0.522456 8 O -0.478068 9 O -0.482570 Electronic spatial extent (au): = 303.6420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3695 Y= 0.0503 Z= 0.0031 Tot= 0.3729 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1682 YY= -30.8273 ZZ= -29.5042 XY= 0.2790 XZ= 0.1418 YZ= -0.3009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6651 YY= -2.9941 ZZ= -1.6709 XY= 0.2790 XZ= 0.1418 YZ= -0.3009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.2631 YYY= 0.5574 ZZZ= -0.2247 XYY= 6.7502 XXY= -0.4407 XXZ= -1.1998 XZZ= -3.8765 YZZ= 0.0175 YYZ= -0.0275 XYZ= -0.4935 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -169.5791 YYYY= -159.7843 ZZZZ= -34.8646 XXXY= -0.2068 XXXZ= 2.4094 YYYX= 0.6403 YYYZ= -0.2255 ZZZX= -0.2689 ZZZY= 0.6563 XXYY= -47.8539 XXZZ= -37.0873 YYZZ= -33.3129 XXYZ= 0.3051 YYXZ= -0.2958 ZZXY= 0.0064 N-N= 1.748927118712D+02 E-N=-9.746950994803D+02 KE= 2.645493025024D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176007 29.027958 2 O -19.174749 29.028140 3 O -10.296034 15.889640 4 O -10.242937 15.882392 5 O -10.239734 15.884372 6 O -1.091701 2.293503 7 O -1.003334 2.774589 8 O -0.761053 1.713031 9 O -0.641265 1.921478 10 O -0.614855 1.723187 11 O -0.532836 1.317925 12 O -0.500712 1.217602 13 O -0.449763 1.664564 14 O -0.436805 1.776774 15 O -0.388590 2.001627 16 O -0.357042 2.118609 17 O -0.344692 1.801167 18 O -0.338147 2.270130 19 O -0.190427 1.967963 20 V 0.016487 1.650462 21 V 0.100482 1.951484 22 V 0.116206 1.019481 23 V 0.126755 1.584927 24 V 0.140339 1.745475 25 V 0.155746 1.347457 26 V 0.169580 1.440465 27 V 0.185433 2.155495 28 V 0.309983 1.902899 29 V 0.364559 2.335913 30 V 0.489346 1.905446 31 V 0.519031 2.407061 32 V 0.523942 2.260076 33 V 0.531335 2.166773 34 V 0.583721 2.473635 35 V 0.588159 1.894916 36 V 0.615651 2.110996 37 V 0.659623 2.149770 38 V 0.734064 2.142305 39 V 0.799179 2.607774 40 V 0.818403 2.648205 41 V 0.856031 2.762307 42 V 0.878297 2.496891 43 V 0.898572 2.635381 44 V 0.956212 2.566109 45 V 0.967506 3.168024 46 V 1.000993 2.695153 47 V 1.042185 2.670888 48 V 1.078301 3.084539 49 V 1.163883 2.945305 50 V 1.217071 2.545035 51 V 1.321525 3.022582 52 V 1.386068 2.565830 53 V 1.416015 2.727516 54 V 1.436230 2.604660 55 V 1.535520 2.836102 56 V 1.567019 2.684718 57 V 1.656230 2.852689 58 V 1.715679 2.740359 59 V 1.853328 3.214271 60 V 1.897921 3.520395 61 V 1.910319 3.787279 62 V 1.942297 3.440428 63 V 1.977469 3.709894 64 V 2.066546 3.540742 65 V 2.111705 3.568398 66 V 2.121477 3.694258 67 V 2.243433 3.601933 68 V 2.253283 3.569966 69 V 2.349954 3.615939 70 V 2.388140 3.671527 71 V 2.459918 3.734720 72 V 2.540335 4.295366 73 V 2.670187 4.351946 74 V 2.683322 4.651742 75 V 2.731448 4.257224 76 V 2.828437 4.595742 77 V 2.839260 4.445383 78 V 3.044499 4.772365 79 V 3.895457 10.697857 80 V 3.924236 10.602972 81 V 4.120613 10.239288 82 V 4.297038 10.196923 83 V 4.346751 9.993110 Total kinetic energy from orbitals= 2.645493025024D+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 0.016243264 0.048084189 0.033586674 2 6 0.022826484 -0.043327414 -0.027336389 3 6 -0.034906263 -0.004000764 -0.031060377 4 1 -0.009995384 -0.001188916 -0.001619063 5 1 -0.009971161 0.001019483 -0.001912625 6 1 0.017487053 -0.010411640 0.005648352 7 1 -0.003723641 0.007445808 -0.001148522 8 8 0.008281956 0.011631116 -0.007659306 9 8 -0.006242310 -0.009251862 0.031501257 ------------------------------------------------------------------- Cartesian Forces: Max 0.048084189 RMS 0.020324235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047687805 RMS 0.011399646 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 --- 0.01081 0.01989 0.02235 0.02416 0.07357 Eigenvalues --- 0.10220 0.11039 0.11992 0.14948 0.15610 Eigenvalues --- 0.22404 0.23009 0.33959 0.33961 0.34891 Eigenvalues --- 0.36195 0.37435 0.37437 0.42813 0.44336 Eigenvalues --- 0.46522 RFO step: Lambda=-2.44215224D-02 EMin= 1.08089437D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06482293 RMS(Int)= 0.00538301 Iteration 2 RMS(Cart)= 0.00397547 RMS(Int)= 0.00315631 Iteration 3 RMS(Cart)= 0.00000932 RMS(Int)= 0.00315630 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00315630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61719 -0.04769 0.00000 -0.09761 -0.09901 2.51817 R2 2.01896 0.00774 0.00000 0.01942 0.01942 2.03838 R3 2.65106 -0.00754 0.00000 -0.01687 -0.01646 2.63460 R4 2.01893 0.00758 0.00000 0.01901 0.01901 2.03794 R5 2.65116 -0.01314 0.00000 -0.02821 -0.02980 2.62136 R6 2.07399 0.00057 0.00000 0.00156 0.00156 2.07555 R7 2.07396 -0.00398 0.00000 -0.01094 -0.01094 2.06302 R8 2.75664 -0.01939 0.00000 -0.04637 -0.04435 2.71229 R9 2.75658 -0.00923 0.00000 -0.01988 -0.01945 2.73713 A1 2.36056 -0.00933 0.00000 -0.03208 -0.03394 2.32662 A2 1.89048 0.00752 0.00000 0.04319 0.03740 1.92788 A3 1.96721 0.00283 0.00000 0.03480 0.03494 2.00215 A4 2.38140 -0.00828 0.00000 -0.03569 -0.03569 2.34571 A5 1.90961 0.00608 0.00000 0.02903 0.02167 1.93128 A6 1.96699 0.00326 0.00000 0.03292 0.03378 2.00077 A7 2.03333 -0.00864 0.00000 -0.06131 -0.05913 1.97420 A8 1.89206 0.00524 0.00000 0.04948 0.04404 1.93610 A9 1.72326 0.01818 0.00000 0.15882 0.15713 1.88039 A10 1.89229 -0.00130 0.00000 -0.03326 -0.03456 1.85773 A11 2.05437 -0.01050 0.00000 -0.10414 -0.10524 1.94912 A12 1.85378 -0.00065 0.00000 0.01477 0.01001 1.86380 A13 1.85494 -0.00622 0.00000 -0.01713 -0.01919 1.83574 A14 1.85492 -0.00503 0.00000 -0.00928 -0.01480 1.84012 D1 -0.36093 0.00509 0.00000 0.10082 0.09867 -0.26225 D2 3.04816 -0.00159 0.00000 -0.04432 -0.04735 3.00080 D3 -3.07903 0.00002 0.00000 -0.05618 -0.05897 -3.13801 D4 0.33005 -0.00666 0.00000 -0.20132 -0.20500 0.12505 D5 -0.31991 0.00038 0.00000 0.11216 0.11289 -0.20702 D6 3.14070 0.00017 0.00000 0.01261 0.00592 -3.13656 D7 -0.19858 0.01095 0.00000 0.20966 0.21044 0.01186 D8 -3.14145 0.00808 0.00000 0.11334 0.10710 -3.03435 D9 -1.64393 -0.01798 0.00000 -0.19304 -0.19353 -1.83746 D10 2.41681 -0.00982 0.00000 -0.12729 -0.12550 2.29130 D11 0.19348 0.00424 0.00000 0.01125 0.01347 0.20695 D12 1.95719 0.00085 0.00000 -0.02005 -0.01392 1.94327 D13 -2.12339 -0.00226 0.00000 -0.03640 -0.03843 -2.16182 D14 -0.00058 -0.01147 0.00000 -0.13749 -0.13705 -0.13763 Item Value Threshold Converged? Maximum Force 0.047688 0.000450 NO RMS Force 0.011400 0.000300 NO Maximum Displacement 0.177365 0.001800 NO RMS Displacement 0.064855 0.001200 NO Predicted change in Energy=-1.548058D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.248108 0.408090 -0.204916 2 6 0 1.227948 1.728150 -0.023937 3 6 0 3.388283 1.077346 -0.051747 4 1 0 0.478744 -0.347666 -0.225646 5 1 0 0.455633 2.480606 -0.042723 6 1 0 3.924256 1.180488 -1.004861 7 1 0 4.055442 0.967741 0.805402 8 8 0 2.544658 -0.083791 -0.060954 9 8 0 2.517563 2.225944 0.091447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332561 0.000000 3 C 2.247602 2.256406 0.000000 4 H 1.078664 2.216079 3.244428 0.000000 5 H 2.224780 1.078431 3.251101 2.834275 0.000000 6 H 2.897979 2.920997 1.098332 3.848894 3.827187 7 H 3.035635 3.043148 1.091705 3.947927 3.995836 8 O 1.394172 2.240140 1.435280 2.089199 3.307641 9 O 2.236950 1.387163 1.448425 3.298606 2.081925 6 7 8 9 6 H 0.000000 7 H 1.827437 0.000000 8 O 2.095866 2.034395 0.000000 9 O 2.067282 2.111369 2.314917 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 0.941717 -0.727539 0.063975 2 6 0 1.034206 0.599367 -0.016566 3 6 0 -1.158758 0.072148 0.049132 4 1 0 1.664782 -1.525069 -0.004144 5 1 0 1.850288 1.302945 0.028172 6 1 0 -1.652928 0.130496 1.028277 7 1 0 -1.861717 0.068179 -0.786124 8 8 0 -0.386257 -1.132173 -0.064366 9 8 0 -0.226670 1.177122 -0.041312 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8576663 8.5044590 4.4820532 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 176.8716704702 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= 2.36D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mw4015\Desktop\13and631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998915 -0.001199 0.004991 0.046294 Ang= -5.34 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) = -267.108270257 A.U. after 12 cycles NFock= 12 Conv=0.79D-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 0.000976015 -0.002474534 0.012583729 2 6 0.005415602 0.000336991 -0.009333016 3 6 -0.016743252 -0.000634611 0.001246130 4 1 -0.001889640 0.002092115 -0.003295053 5 1 -0.002572446 -0.002630268 0.000681804 6 1 0.002750533 -0.001967968 0.000373658 7 1 0.004190370 0.006086932 -0.000282981 8 8 0.000343508 0.004429766 -0.007506653 9 8 0.007529309 -0.005238423 0.005532382 ------------------------------------------------------------------- Cartesian Forces: Max 0.016743252 RMS 0.005624579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008512368 RMS 0.002842887 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.45D-02 DEPred=-1.55D-02 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 5.14D-01 DXNew= 5.0454D-01 1.5408D+00 Trust test= 9.39D-01 RLast= 5.14D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01091 0.02069 0.02154 0.02217 0.09008 Eigenvalues --- 0.09508 0.11200 0.11755 0.15165 0.15838 Eigenvalues --- 0.22516 0.23247 0.33945 0.34024 0.34493 Eigenvalues --- 0.36341 0.37436 0.37546 0.41984 0.43358 Eigenvalues --- 0.46105 RFO step: Lambda=-2.84015102D-03 EMin= 1.09059456D-02 Quartic linear search produced a step of 0.19380. Iteration 1 RMS(Cart)= 0.03123824 RMS(Int)= 0.00232841 Iteration 2 RMS(Cart)= 0.00131936 RMS(Int)= 0.00193325 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00193325 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00193325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51817 -0.00308 -0.01919 0.00645 -0.01291 2.50526 R2 2.03838 -0.00005 0.00376 -0.00291 0.00085 2.03923 R3 2.63460 -0.00307 -0.00319 -0.00483 -0.00757 2.62703 R4 2.03794 0.00000 0.00368 -0.00270 0.00099 2.03893 R5 2.62136 0.00014 -0.00578 0.00412 -0.00221 2.61915 R6 2.07555 0.00083 0.00030 0.00266 0.00297 2.07851 R7 2.06302 0.00173 -0.00212 0.00754 0.00542 2.06845 R8 2.71229 -0.00259 -0.00860 -0.00218 -0.01021 2.70207 R9 2.73713 -0.00851 -0.00377 -0.02512 -0.02919 2.70793 A1 2.32662 -0.00124 -0.00658 0.00339 -0.00725 2.31937 A2 1.92788 -0.00149 0.00725 -0.00258 -0.00055 1.92733 A3 2.00215 0.00345 0.00677 0.02813 0.03130 2.03345 A4 2.34571 -0.00423 -0.00692 -0.02156 -0.02923 2.31648 A5 1.93128 0.00165 0.00420 0.00915 0.00985 1.94112 A6 2.00077 0.00272 0.00655 0.01877 0.02465 2.02542 A7 1.97420 -0.00314 -0.01146 -0.02752 -0.03870 1.93550 A8 1.93610 -0.00155 0.00854 -0.02433 -0.01701 1.91909 A9 1.88039 0.00111 0.03045 -0.01621 0.01412 1.89451 A10 1.85773 0.00528 -0.00670 0.06955 0.06329 1.92102 A11 1.94912 -0.00433 -0.02040 -0.01613 -0.03728 1.91185 A12 1.86380 0.00292 0.00194 0.01708 0.01705 1.88084 A13 1.83574 -0.00048 -0.00372 0.00029 -0.00429 1.83146 A14 1.84012 -0.00221 -0.00287 -0.01007 -0.01542 1.82469 D1 -0.26225 0.00326 0.01912 0.12406 0.14154 -0.12071 D2 3.00080 0.00150 -0.00918 0.05124 0.04022 3.04102 D3 -3.13801 -0.00077 -0.01143 -0.02234 -0.03543 3.10975 D4 0.12505 -0.00254 -0.03973 -0.09516 -0.13675 -0.01170 D5 -0.20702 0.00249 0.02188 0.08181 0.10404 -0.10297 D6 -3.13656 -0.00011 0.00115 -0.03184 -0.03527 3.11135 D7 0.01186 0.00170 0.04078 0.06736 0.10876 0.12062 D8 -3.03435 0.00083 0.02076 0.01313 0.02984 -3.00451 D9 -1.83746 -0.00294 -0.03751 -0.01248 -0.04967 -1.88713 D10 2.29130 -0.00158 -0.02432 -0.00930 -0.03246 2.25884 D11 0.20695 -0.00074 0.00261 -0.03492 -0.03209 0.17486 D12 1.94327 -0.00011 -0.00270 -0.04492 -0.04623 1.89704 D13 -2.16182 -0.00619 -0.00745 -0.10193 -0.10869 -2.27051 D14 -0.13763 -0.00043 -0.02656 -0.01700 -0.04308 -0.18071 Item Value Threshold Converged? Maximum Force 0.008512 0.000450 NO RMS Force 0.002843 0.000300 NO Maximum Displacement 0.089246 0.001800 NO RMS Displacement 0.031282 0.001200 NO Predicted change in Energy=-2.038272D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.245243 0.403620 -0.163727 2 6 0 1.244133 1.723742 -0.041941 3 6 0 3.376400 1.071393 -0.045730 4 1 0 0.455241 -0.328076 -0.234493 5 1 0 0.457064 2.461100 -0.073015 6 1 0 3.911648 1.183941 -0.999996 7 1 0 4.079468 0.998845 0.790049 8 8 0 2.542762 -0.089566 -0.087756 9 8 0 2.528676 2.211910 0.138674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325729 0.000000 3 C 2.236442 2.229828 0.000000 4 H 1.079115 2.206668 3.244581 0.000000 5 H 2.205149 1.078953 3.233350 2.793847 0.000000 6 H 2.901373 2.885289 1.099901 3.849537 3.797971 7 H 3.049067 3.042500 1.094575 3.993172 4.000610 8 O 1.390165 2.230835 1.429876 2.106219 3.294883 9 O 2.237982 1.385995 1.432976 3.299987 2.097257 6 7 8 9 6 H 0.000000 7 H 1.807397 0.000000 8 O 2.080349 2.077654 0.000000 9 O 2.065406 2.073830 2.312632 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 1.006614 -0.636516 0.019175 2 6 0 0.962952 0.688493 0.018267 3 6 0 -1.146635 -0.033078 0.051599 4 1 0 1.820438 -1.344559 -0.010079 5 1 0 1.728303 1.446199 0.083527 6 1 0 -1.641881 -0.024749 1.033661 7 1 0 -1.883827 -0.053975 -0.757231 8 8 0 -0.277730 -1.164355 -0.047193 9 8 0 -0.342347 1.147317 -0.063323 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9288539 8.5583277 4.5101873 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 177.4745327310 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mw4015\Desktop\13and631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998907 -0.001264 -0.001131 -0.046701 Ang= -5.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -267.110061943 A.U. after 12 cycles NFock= 12 Conv=0.43D-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 0.001547836 -0.004078651 0.000922595 2 6 -0.002731103 0.006547767 -0.000829840 3 6 -0.001623733 0.002614485 -0.001124182 4 1 0.000327392 0.000879282 -0.002034149 5 1 -0.000730451 -0.001068356 0.001695207 6 1 0.001420171 -0.001837431 -0.000843975 7 1 0.000485513 -0.000633933 0.000268008 8 8 0.000619086 -0.000009130 0.002173116 9 8 0.000685289 -0.002414033 -0.000226781 ------------------------------------------------------------------- Cartesian Forces: Max 0.006547767 RMS 0.002013610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003525093 RMS 0.001180553 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= -1.79D-03 DEPred=-2.04D-03 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 8.4853D-01 9.4153D-01 Trust test= 8.79D-01 RLast= 3.14D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01078 0.01851 0.02048 0.02875 0.08551 Eigenvalues --- 0.08982 0.10917 0.12620 0.15231 0.15988 Eigenvalues --- 0.22954 0.23866 0.33721 0.34006 0.34315 Eigenvalues --- 0.36566 0.37440 0.37493 0.42558 0.43349 Eigenvalues --- 0.46230 RFO step: Lambda=-5.32281912D-04 EMin= 1.07818076D-02 Quartic linear search produced a step of -0.04224. Iteration 1 RMS(Cart)= 0.02006669 RMS(Int)= 0.00034035 Iteration 2 RMS(Cart)= 0.00035747 RMS(Int)= 0.00003941 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00003941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50526 0.00353 0.00055 0.00361 0.00417 2.50943 R2 2.03923 -0.00070 -0.00004 -0.00132 -0.00135 2.03788 R3 2.62703 0.00007 0.00032 -0.00157 -0.00127 2.62576 R4 2.03893 -0.00025 -0.00004 -0.00014 -0.00018 2.03875 R5 2.61915 0.00078 0.00009 0.00127 0.00140 2.62055 R6 2.07851 0.00124 -0.00013 0.00403 0.00390 2.08241 R7 2.06845 0.00056 -0.00023 0.00236 0.00213 2.07058 R8 2.70207 -0.00073 0.00043 -0.00532 -0.00491 2.69716 R9 2.70793 0.00031 0.00123 -0.00502 -0.00379 2.70415 A1 2.31937 -0.00075 0.00031 -0.00654 -0.00616 2.31321 A2 1.92733 0.00078 0.00002 0.00355 0.00358 1.93091 A3 2.03345 -0.00004 -0.00132 0.00556 0.00430 2.03776 A4 2.31648 0.00024 0.00123 -0.00742 -0.00618 2.31031 A5 1.94112 -0.00256 -0.00042 -0.00794 -0.00833 1.93280 A6 2.02542 0.00231 -0.00104 0.01569 0.01465 2.04008 A7 1.93550 -0.00051 0.00163 -0.01264 -0.01102 1.92448 A8 1.91909 -0.00115 0.00072 -0.00895 -0.00828 1.91081 A9 1.89451 0.00239 -0.00060 0.02708 0.02649 1.92100 A10 1.92102 -0.00071 -0.00267 0.00315 0.00046 1.92148 A11 1.91185 0.00015 0.00157 -0.00853 -0.00689 1.90495 A12 1.88084 -0.00011 -0.00072 0.00056 -0.00022 1.88062 A13 1.83146 0.00020 0.00018 -0.00336 -0.00330 1.82816 A14 1.82469 0.00158 0.00065 0.00289 0.00356 1.82825 D1 -0.12071 0.00112 -0.00598 0.07759 0.07159 -0.04912 D2 3.04102 0.00110 -0.00170 0.05602 0.05430 3.09532 D3 3.10975 0.00118 0.00150 0.03947 0.04097 -3.13246 D4 -0.01170 0.00116 0.00578 0.01790 0.02368 0.01198 D5 -0.10297 -0.00124 -0.00439 -0.02657 -0.03099 -0.13396 D6 3.11135 -0.00114 0.00149 -0.05709 -0.05566 3.05569 D7 0.12062 -0.00055 -0.00459 -0.00096 -0.00553 0.11509 D8 -3.00451 -0.00055 -0.00126 -0.01835 -0.01963 -3.02414 D9 -1.88713 -0.00132 0.00210 -0.00237 -0.00023 -1.88736 D10 2.25884 0.00055 0.00137 0.01733 0.01862 2.27747 D11 0.17486 0.00085 0.00136 0.02550 0.02682 0.20169 D12 1.89704 -0.00050 0.00195 -0.01158 -0.00958 1.88746 D13 -2.27051 0.00044 0.00459 -0.01547 -0.01092 -2.28143 D14 -0.18071 -0.00039 0.00182 -0.01621 -0.01441 -0.19512 Item Value Threshold Converged? Maximum Force 0.003525 0.000450 NO RMS Force 0.001181 0.000300 NO Maximum Displacement 0.066638 0.001800 NO RMS Displacement 0.020102 0.001200 NO Predicted change in Energy=-2.738532D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.248781 0.406220 -0.160725 2 6 0 1.241257 1.728483 -0.038357 3 6 0 3.374746 1.073208 -0.047654 4 1 0 0.459407 -0.320379 -0.269756 5 1 0 0.444193 2.455419 -0.052204 6 1 0 3.913392 1.151591 -1.005800 7 1 0 4.085904 1.016623 0.783980 8 8 0 2.543948 -0.087259 -0.062196 9 8 0 2.529007 2.213001 0.134776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327935 0.000000 3 C 2.231005 2.231871 0.000000 4 H 1.078399 2.205147 3.238921 0.000000 5 H 2.204168 1.078859 3.240164 2.784352 0.000000 6 H 2.893075 2.899838 1.101966 3.826025 3.826834 7 H 3.051937 3.045488 1.095702 4.006171 4.003922 8 O 1.389491 2.234836 1.427277 2.107780 3.297618 9 O 2.234000 1.386735 1.430973 3.296196 2.107172 6 7 8 9 6 H 0.000000 7 H 1.803133 0.000000 8 O 2.073769 2.076583 0.000000 9 O 2.084233 2.068022 2.308727 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 0.979998 -0.671235 0.023696 2 6 0 0.989956 0.656639 0.015746 3 6 0 -1.144984 0.007452 0.058581 4 1 0 1.769076 -1.406181 0.036128 5 1 0 1.791047 1.377994 0.058611 6 1 0 -1.642533 0.003774 1.041820 7 1 0 -1.890692 0.024500 -0.744034 8 8 0 -0.320964 -1.151647 -0.062252 9 8 0 -0.301125 1.156994 -0.060331 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9215459 8.5742743 4.5148171 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 177.5199023790 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mw4015\Desktop\13and631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999838 -0.001229 -0.000189 0.017971 Ang= -2.06 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) = -267.110326831 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 0.000031033 -0.001864143 0.001151866 2 6 -0.000953277 0.001432366 -0.001954279 3 6 0.001363483 0.001081520 0.001041405 4 1 0.000157148 0.000030368 -0.000471518 5 1 0.000336889 -0.000122897 0.000658139 6 1 -0.000545933 0.000949845 -0.000607242 7 1 -0.000019113 -0.000961462 -0.000068941 8 8 -0.001011300 -0.000395111 0.000553637 9 8 0.000641071 -0.000150487 -0.000303068 ------------------------------------------------------------------- Cartesian Forces: Max 0.001954279 RMS 0.000882226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001348173 RMS 0.000526856 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -2.65D-04 DEPred=-2.74D-04 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 1.4270D+00 3.9920D-01 Trust test= 9.67D-01 RLast= 1.33D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00924 0.01535 0.02067 0.03061 0.08926 Eigenvalues --- 0.09793 0.12225 0.13705 0.15216 0.16034 Eigenvalues --- 0.23104 0.23560 0.33575 0.34019 0.34418 Eigenvalues --- 0.36835 0.37416 0.37503 0.42201 0.42983 Eigenvalues --- 0.45832 RFO step: Lambda=-1.11003490D-04 EMin= 9.24428546D-03 Quartic linear search produced a step of -0.01812. Iteration 1 RMS(Cart)= 0.00818906 RMS(Int)= 0.00009372 Iteration 2 RMS(Cart)= 0.00007958 RMS(Int)= 0.00005442 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50943 0.00135 -0.00008 0.00463 0.00459 2.51403 R2 2.03788 -0.00009 0.00002 -0.00068 -0.00065 2.03723 R3 2.62576 -0.00036 0.00002 -0.00085 -0.00081 2.62495 R4 2.03875 -0.00034 0.00000 -0.00106 -0.00106 2.03769 R5 2.62055 0.00073 -0.00003 0.00215 0.00213 2.62268 R6 2.08241 0.00033 -0.00007 0.00183 0.00176 2.08417 R7 2.07058 -0.00001 -0.00004 0.00050 0.00046 2.07103 R8 2.69716 0.00108 0.00009 0.00195 0.00201 2.69918 R9 2.70415 -0.00028 0.00007 -0.00161 -0.00158 2.70257 A1 2.31321 0.00023 0.00011 0.00039 0.00040 2.31360 A2 1.93091 -0.00024 -0.00006 -0.00027 -0.00037 1.93054 A3 2.03776 0.00003 -0.00008 0.00105 0.00087 2.03863 A4 2.31031 0.00033 0.00011 0.00089 0.00083 2.31114 A5 1.93280 -0.00019 0.00015 -0.00297 -0.00294 1.92986 A6 2.04008 -0.00013 -0.00027 0.00216 0.00172 2.04180 A7 1.92448 0.00041 0.00020 0.00210 0.00231 1.92679 A8 1.91081 0.00056 0.00015 0.00141 0.00157 1.91239 A9 1.92100 -0.00111 -0.00048 -0.00466 -0.00512 1.91588 A10 1.92148 -0.00075 -0.00001 -0.00500 -0.00499 1.91649 A11 1.90495 0.00101 0.00012 0.00816 0.00830 1.91326 A12 1.88062 -0.00014 0.00000 -0.00213 -0.00220 1.87842 A13 1.82816 0.00038 0.00006 0.00061 0.00066 1.82882 A14 1.82825 0.00021 -0.00006 0.00084 0.00072 1.82897 D1 -0.04912 0.00069 -0.00130 0.04510 0.04380 -0.00532 D2 3.09532 0.00002 -0.00098 0.01027 0.00930 3.10462 D3 -3.13246 0.00014 -0.00074 0.01915 0.01841 -3.11405 D4 0.01198 -0.00052 -0.00043 -0.01568 -0.01609 -0.00411 D5 -0.13396 0.00045 0.00056 0.00151 0.00209 -0.13188 D6 3.05569 -0.00001 0.00101 -0.01988 -0.01886 3.03684 D7 0.11509 0.00042 0.00010 0.02289 0.02299 0.13808 D8 -3.02414 -0.00014 0.00036 -0.00596 -0.00559 -3.02973 D9 -1.88736 0.00095 0.00000 0.01867 0.01868 -1.86868 D10 2.27747 0.00056 -0.00034 0.01834 0.01799 2.29546 D11 0.20169 -0.00015 -0.00049 0.01261 0.01212 0.21380 D12 1.88746 -0.00013 0.00017 -0.02358 -0.02341 1.86404 D13 -2.28143 0.00032 0.00020 -0.01871 -0.01850 -2.29993 D14 -0.19512 -0.00009 0.00026 -0.02134 -0.02109 -0.21621 Item Value Threshold Converged? Maximum Force 0.001348 0.000450 NO RMS Force 0.000527 0.000300 NO Maximum Displacement 0.022768 0.001800 NO RMS Displacement 0.008192 0.001200 NO Predicted change in Energy=-5.590725D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.248770 0.404807 -0.155478 2 6 0 1.241285 1.730751 -0.047370 3 6 0 3.375250 1.074103 -0.044465 4 1 0 0.461287 -0.321276 -0.277442 5 1 0 0.443984 2.456683 -0.055337 6 1 0 3.902322 1.155760 -1.009817 7 1 0 4.095027 1.011324 0.779594 8 8 0 2.543541 -0.087099 -0.050147 9 8 0 2.529169 2.211854 0.142527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330365 0.000000 3 C 2.232084 2.232711 0.000000 4 H 1.078054 2.207294 3.239219 0.000000 5 H 2.206332 1.078299 3.240982 2.786878 0.000000 6 H 2.887069 2.887566 1.102896 3.815591 3.816220 7 H 3.056698 3.057006 1.095944 4.012134 4.014509 8 O 1.389064 2.236170 1.428343 2.107672 3.298331 9 O 2.234648 1.387864 1.430138 3.296857 2.108812 6 7 8 9 6 H 0.000000 7 H 1.805544 0.000000 8 O 2.076524 2.074154 0.000000 9 O 2.080572 2.073412 2.307058 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 0.980403 -0.671933 0.020597 2 6 0 0.990222 0.658394 0.022593 3 6 0 -1.145224 0.007840 0.063225 4 1 0 1.768635 -1.406960 0.045640 5 1 0 1.791026 1.379815 0.054118 6 1 0 -1.627256 0.009883 1.055203 7 1 0 -1.902176 0.014961 -0.729281 8 8 0 -0.320504 -1.151212 -0.065604 9 8 0 -0.302326 1.155773 -0.067418 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9124697 8.5713537 4.5145700 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 177.4679251492 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mw4015\Desktop\13and631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000439 -0.000701 -0.000241 Ang= 0.10 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) = -267.110391942 A.U. after 10 cycles NFock= 10 Conv=0.80D-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 0.000517608 0.001281558 -0.000271152 2 6 0.000039441 -0.001965114 -0.000301670 3 6 0.000417706 0.000440609 0.000235798 4 1 -0.000051468 -0.000173646 -0.000122501 5 1 0.000202928 0.000227147 0.000202603 6 1 -0.000481739 0.000318446 -0.000125762 7 1 -0.000381327 -0.000063058 -0.000258380 8 8 -0.000767867 -0.000414142 0.000678649 9 8 0.000504717 0.000348200 -0.000037585 ------------------------------------------------------------------- Cartesian Forces: Max 0.001965114 RMS 0.000567922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001128666 RMS 0.000331103 Search for a local minimum. Step number 5 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -6.51D-05 DEPred=-5.59D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 7.66D-02 DXNew= 1.4270D+00 2.2970D-01 Trust test= 1.16D+00 RLast= 7.66D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00533 0.01744 0.02055 0.03412 0.08960 Eigenvalues --- 0.09540 0.12194 0.13205 0.15370 0.16048 Eigenvalues --- 0.23131 0.25176 0.33575 0.34127 0.34408 Eigenvalues --- 0.36609 0.37447 0.37555 0.42248 0.44822 Eigenvalues --- 0.51068 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-9.33120537D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20649 -0.20649 Iteration 1 RMS(Cart)= 0.01041494 RMS(Int)= 0.00009880 Iteration 2 RMS(Cart)= 0.00011349 RMS(Int)= 0.00004164 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51403 -0.00113 0.00095 -0.00239 -0.00141 2.51262 R2 2.03723 0.00017 -0.00013 0.00043 0.00029 2.03752 R3 2.62495 -0.00055 -0.00017 -0.00198 -0.00213 2.62282 R4 2.03769 0.00000 -0.00022 -0.00008 -0.00030 2.03739 R5 2.62268 0.00013 0.00044 0.00070 0.00116 2.62384 R6 2.08417 -0.00010 0.00036 0.00035 0.00071 2.08488 R7 2.07103 -0.00044 0.00009 -0.00128 -0.00119 2.06985 R8 2.69918 0.00044 0.00042 0.00100 0.00138 2.70056 R9 2.70257 -0.00057 -0.00033 -0.00283 -0.00318 2.69939 A1 2.31360 0.00005 0.00008 -0.00004 0.00003 2.31363 A2 1.93054 0.00009 -0.00008 -0.00035 -0.00046 1.93007 A3 2.03863 -0.00014 0.00018 0.00044 0.00060 2.03922 A4 2.31114 0.00008 0.00017 0.00044 0.00054 2.31168 A5 1.92986 0.00050 -0.00061 0.00079 0.00009 1.92995 A6 2.04180 -0.00058 0.00036 -0.00151 -0.00123 2.04057 A7 1.92679 0.00031 0.00048 0.00216 0.00264 1.92943 A8 1.91239 0.00007 0.00033 0.00045 0.00080 1.91318 A9 1.91588 -0.00040 -0.00106 -0.00190 -0.00293 1.91295 A10 1.91649 -0.00012 -0.00103 -0.00087 -0.00187 1.91462 A11 1.91326 -0.00004 0.00171 0.00029 0.00203 1.91528 A12 1.87842 0.00018 -0.00045 -0.00020 -0.00077 1.87765 A13 1.82882 -0.00028 0.00014 -0.00271 -0.00268 1.82614 A14 1.82897 -0.00052 0.00015 -0.00315 -0.00310 1.82588 D1 -0.00532 0.00006 0.00905 0.01864 0.02769 0.02237 D2 3.10462 0.00004 0.00192 0.00694 0.00887 3.11349 D3 -3.11405 0.00016 0.00380 0.01660 0.02041 -3.09364 D4 -0.00411 0.00013 -0.00332 0.00490 0.00159 -0.00252 D5 -0.13188 -0.00016 0.00043 -0.01709 -0.01663 -0.14851 D6 3.03684 -0.00008 -0.00389 -0.01876 -0.02263 3.01420 D7 0.13808 -0.00001 0.00475 0.00965 0.01439 0.15247 D8 -3.02973 -0.00002 -0.00115 -0.00001 -0.00115 -3.03088 D9 -1.86868 0.00052 0.00386 0.02504 0.02892 -1.83976 D10 2.29546 0.00017 0.00372 0.02263 0.02633 2.32179 D11 0.21380 0.00018 0.00250 0.02289 0.02540 0.23920 D12 1.86404 -0.00008 -0.00483 -0.02065 -0.02549 1.83856 D13 -2.29993 0.00002 -0.00382 -0.01899 -0.02279 -2.32272 D14 -0.21621 -0.00005 -0.00436 -0.02000 -0.02434 -0.24056 Item Value Threshold Converged? Maximum Force 0.001129 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.036321 0.001800 NO RMS Displacement 0.010435 0.001200 NO Predicted change in Energy=-2.386088D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.250451 0.404792 -0.155325 2 6 0 1.243457 1.730364 -0.051896 3 6 0 3.373927 1.074428 -0.041274 4 1 0 0.464083 -0.320266 -0.291165 5 1 0 0.446485 2.456451 -0.056868 6 1 0 3.885986 1.154752 -1.015210 7 1 0 4.103949 1.013193 0.772995 8 8 0 2.542138 -0.087584 -0.030927 9 8 0 2.530159 2.210778 0.151736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329620 0.000000 3 C 2.229477 2.229185 0.000000 4 H 1.078210 2.206753 3.236481 0.000000 5 H 2.205757 1.078143 3.237306 2.786640 0.000000 6 H 2.871913 2.870934 1.103271 3.795963 3.800396 7 H 3.061761 3.062220 1.095316 4.019848 4.018546 8 O 1.387935 2.234266 1.429074 2.107173 3.296141 9 O 2.234619 1.388475 1.428457 3.297122 2.108452 6 7 8 9 6 H 0.000000 7 H 1.806993 0.000000 8 O 2.078013 2.072982 0.000000 9 O 2.077311 2.072918 2.305640 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 0.985764 -0.662495 0.023064 2 6 0 0.982488 0.667118 0.025480 3 6 0 -1.143264 -0.002524 0.070482 4 1 0 1.780763 -1.389889 0.060635 5 1 0 1.775942 1.396718 0.047984 6 1 0 -1.605177 -0.003857 1.072401 7 1 0 -1.913712 -0.004556 -0.708056 8 8 0 -0.308735 -1.153504 -0.074634 9 8 0 -0.314733 1.152128 -0.073755 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9262687 8.5728252 4.5230106 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 177.5545765377 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mw4015\Desktop\13and631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000089 -0.000916 -0.004885 Ang= 0.57 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) = -267.110423039 A.U. after 10 cycles NFock= 10 Conv=0.80D-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 -0.000037700 0.000522891 -0.000677193 2 6 -0.000193874 -0.000538060 0.000274750 3 6 0.000525677 -0.000196755 0.000021087 4 1 -0.000077265 -0.000100446 0.000265031 5 1 0.000083383 0.000286940 -0.000284624 6 1 -0.000332684 -0.000046555 -0.000041824 7 1 -0.000235137 0.000038968 -0.000249312 8 8 0.000414836 -0.000410115 0.000236704 9 8 -0.000147236 0.000443134 0.000455380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000677193 RMS 0.000319918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000377748 RMS 0.000165918 Search for a local minimum. Step number 6 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -3.11D-05 DEPred=-2.39D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 7.91D-02 DXNew= 1.4270D+00 2.3743D-01 Trust test= 1.30D+00 RLast= 7.91D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00281 0.02025 0.02397 0.03578 0.08976 Eigenvalues --- 0.09336 0.12530 0.13261 0.15456 0.16061 Eigenvalues --- 0.23253 0.25007 0.33743 0.34030 0.34454 Eigenvalues --- 0.37027 0.37476 0.37795 0.43487 0.46205 Eigenvalues --- 0.50890 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.75194951D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33618 -0.21230 -0.12388 Iteration 1 RMS(Cart)= 0.01194719 RMS(Int)= 0.00012667 Iteration 2 RMS(Cart)= 0.00012956 RMS(Int)= 0.00006534 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51262 -0.00010 0.00010 0.00040 0.00054 2.51316 R2 2.03752 0.00009 0.00002 0.00018 0.00020 2.03772 R3 2.62282 0.00038 -0.00082 0.00070 -0.00010 2.62271 R4 2.03739 0.00013 -0.00023 0.00025 0.00002 2.03741 R5 2.62384 0.00004 0.00065 0.00052 0.00119 2.62503 R6 2.08488 -0.00012 0.00046 -0.00005 0.00041 2.08529 R7 2.06985 -0.00034 -0.00034 -0.00121 -0.00156 2.06829 R8 2.70056 0.00001 0.00071 0.00020 0.00088 2.70144 R9 2.69939 0.00033 -0.00126 0.00046 -0.00084 2.69855 A1 2.31363 -0.00005 0.00006 -0.00013 -0.00006 2.31357 A2 1.93007 0.00015 -0.00020 0.00029 0.00002 1.93010 A3 2.03922 -0.00010 0.00031 -0.00026 0.00005 2.03927 A4 2.31168 0.00021 0.00028 0.00196 0.00220 2.31388 A5 1.92995 0.00006 -0.00033 -0.00087 -0.00132 1.92863 A6 2.04057 -0.00026 -0.00020 -0.00114 -0.00139 2.03918 A7 1.92943 0.00016 0.00117 0.00220 0.00337 1.93280 A8 1.91318 -0.00014 0.00046 -0.00153 -0.00103 1.91216 A9 1.91295 -0.00007 -0.00162 -0.00065 -0.00222 1.91073 A10 1.91462 -0.00004 -0.00125 -0.00045 -0.00164 1.91298 A11 1.91528 -0.00007 0.00171 0.00105 0.00281 1.91809 A12 1.87765 0.00017 -0.00053 -0.00070 -0.00144 1.87621 A13 1.82614 -0.00026 -0.00082 -0.00250 -0.00350 1.82264 A14 1.82588 -0.00015 -0.00095 -0.00181 -0.00295 1.82293 D1 0.02237 -0.00025 0.01473 -0.00358 0.01117 0.03353 D2 3.11349 -0.00013 0.00413 -0.00482 -0.00067 3.11282 D3 -3.09364 -0.00010 0.00914 0.00170 0.01085 -3.08280 D4 -0.00252 0.00002 -0.00146 0.00045 -0.00099 -0.00352 D5 -0.14851 -0.00009 -0.00533 -0.01218 -0.01748 -0.16599 D6 3.01420 0.00004 -0.00995 -0.00783 -0.01774 2.99646 D7 0.15247 0.00004 0.00768 0.01150 0.01916 0.17163 D8 -3.03088 0.00015 -0.00108 0.01056 0.00951 -3.02138 D9 -1.83976 0.00018 0.01204 0.02113 0.03319 -1.80657 D10 2.32179 0.00010 0.01108 0.01967 0.03072 2.35251 D11 0.23920 0.00011 0.01004 0.01908 0.02912 0.26832 D12 1.83856 -0.00024 -0.01147 -0.02154 -0.03303 1.80553 D13 -2.32272 -0.00013 -0.00995 -0.01856 -0.02848 -2.35120 D14 -0.24056 -0.00013 -0.01080 -0.01893 -0.02972 -0.27028 Item Value Threshold Converged? Maximum Force 0.000378 0.000450 YES RMS Force 0.000166 0.000300 YES Maximum Displacement 0.037937 0.001800 NO RMS Displacement 0.011977 0.001200 NO Predicted change in Energy=-1.564349D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252587 0.404605 -0.156299 2 6 0 1.244956 1.730668 -0.055543 3 6 0 3.372835 1.074657 -0.037282 4 1 0 0.467708 -0.320225 -0.302417 5 1 0 0.449448 2.458333 -0.064686 6 1 0 3.865911 1.155223 -1.021187 7 1 0 4.115323 1.012919 0.764475 8 8 0 2.541945 -0.088344 -0.012179 9 8 0 2.529922 2.209074 0.167184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329907 0.000000 3 C 2.226788 2.226781 0.000000 4 H 1.078315 2.207085 3.233536 0.000000 5 H 2.207086 1.078153 3.234425 2.788770 0.000000 6 H 2.853229 2.851843 1.103487 3.773772 3.779578 7 H 3.068082 3.070277 1.094493 4.027484 4.026831 8 O 1.387880 2.234472 1.429538 2.107241 3.296493 9 O 2.234353 1.389106 1.428010 3.297060 2.108142 6 7 8 9 6 H 0.000000 7 H 1.808603 0.000000 8 O 2.077845 2.071591 0.000000 9 O 2.075499 2.073895 2.304441 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 0.983944 -0.663519 0.025582 2 6 0 0.982401 0.666383 0.028969 3 6 0 -1.141376 -0.001152 0.079183 4 1 0 1.777729 -1.392015 0.069893 5 1 0 1.775253 1.396685 0.050373 6 1 0 -1.578058 -0.001278 1.092589 7 1 0 -1.927981 -0.005204 -0.681836 8 8 0 -0.310227 -1.152747 -0.083917 9 8 0 -0.314368 1.151690 -0.082762 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9353186 8.5670884 4.5296764 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 177.5860679507 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mw4015\Desktop\13and631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000101 -0.001141 0.000426 Ang= 0.14 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) = -267.110444972 A.U. after 10 cycles NFock= 10 Conv=0.88D-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 -0.000321731 0.000450677 -0.000877611 2 6 0.000140417 -0.000453461 0.000680434 3 6 -0.000100260 -0.000554108 -0.000215875 4 1 -0.000109320 -0.000035662 0.000387330 5 1 -0.000032647 0.000142221 -0.000491396 6 1 -0.000093199 -0.000162900 0.000004998 7 1 -0.000119099 0.000298474 -0.000143672 8 8 0.000680558 -0.000022229 0.000060649 9 8 -0.000044719 0.000336988 0.000595142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877611 RMS 0.000367731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000455155 RMS 0.000177578 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 2 3 4 5 6 7 DE= -2.19D-05 DEPred=-1.56D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 8.41D-02 DXNew= 1.4270D+00 2.5218D-01 Trust test= 1.40D+00 RLast= 8.41D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00180 0.01894 0.02217 0.03714 0.09057 Eigenvalues --- 0.09814 0.12743 0.15278 0.15989 0.16077 Eigenvalues --- 0.23338 0.24934 0.33672 0.33784 0.34662 Eigenvalues --- 0.37197 0.37480 0.37836 0.43623 0.46777 Eigenvalues --- 0.51556 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-3.86784705D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.73595 -2.23959 0.13065 0.37299 Iteration 1 RMS(Cart)= 0.01778654 RMS(Int)= 0.00026111 Iteration 2 RMS(Cart)= 0.00028793 RMS(Int)= 0.00011366 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51316 -0.00019 -0.00006 0.00036 0.00031 2.51348 R2 2.03772 0.00005 0.00044 -0.00016 0.00028 2.03800 R3 2.62271 0.00046 0.00120 0.00009 0.00128 2.62400 R4 2.03741 0.00012 0.00058 -0.00033 0.00025 2.03766 R5 2.62503 -0.00001 0.00069 0.00081 0.00152 2.62655 R6 2.08529 -0.00006 -0.00031 0.00089 0.00058 2.08587 R7 2.06829 -0.00020 -0.00227 0.00008 -0.00219 2.06610 R8 2.70144 -0.00030 0.00008 -0.00056 -0.00049 2.70095 R9 2.69855 0.00022 0.00072 -0.00149 -0.00078 2.69777 A1 2.31357 -0.00003 -0.00028 0.00028 0.00013 2.31370 A2 1.93010 -0.00002 0.00041 -0.00191 -0.00166 1.92844 A3 2.03927 0.00005 -0.00054 0.00160 0.00118 2.04045 A4 2.31388 -0.00004 0.00323 -0.00193 0.00157 2.31545 A5 1.92863 0.00014 -0.00125 0.00061 -0.00063 1.92799 A6 2.03918 -0.00008 -0.00243 0.00131 -0.00086 2.03832 A7 1.93280 0.00003 0.00366 0.00031 0.00397 1.93676 A8 1.91216 -0.00016 -0.00277 0.00137 -0.00134 1.91082 A9 1.91073 0.00012 -0.00047 -0.00057 -0.00099 1.90974 A10 1.91298 0.00016 -0.00005 0.00091 0.00091 1.91389 A11 1.91809 -0.00034 0.00076 -0.00150 -0.00068 1.91741 A12 1.87621 0.00020 -0.00129 -0.00054 -0.00208 1.87413 A13 1.82264 -0.00017 -0.00497 -0.00024 -0.00554 1.81710 A14 1.82293 -0.00019 -0.00383 -0.00192 -0.00604 1.81689 D1 0.03353 -0.00040 -0.01090 -0.00334 -0.01425 0.01928 D2 3.11282 -0.00016 -0.00911 -0.00355 -0.01263 3.10018 D3 -3.08280 -0.00018 0.00168 -0.00170 -0.00006 -3.08285 D4 -0.00352 0.00006 0.00348 -0.00190 0.00156 -0.00195 D5 -0.16599 -0.00013 -0.02275 -0.00605 -0.02876 -0.19475 D6 2.99646 0.00005 -0.01237 -0.00468 -0.01702 2.97943 D7 0.17163 0.00001 0.01744 0.00899 0.02636 0.19799 D8 -3.02138 0.00020 0.01917 0.00869 0.02779 -2.99359 D9 -1.80657 -0.00002 0.03609 0.01200 0.04811 -1.75846 D10 2.35251 -0.00005 0.03336 0.01016 0.04347 2.39598 D11 0.26832 0.00015 0.03323 0.01176 0.04499 0.31331 D12 1.80553 -0.00014 -0.03577 -0.01151 -0.04734 1.75819 D13 -2.35120 -0.00025 -0.03107 -0.01245 -0.04349 -2.39469 D14 -0.27028 -0.00013 -0.03147 -0.01252 -0.04399 -0.31428 Item Value Threshold Converged? Maximum Force 0.000455 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.055934 0.001800 NO RMS Displacement 0.017861 0.001200 NO Predicted change in Energy=-8.108835D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255661 0.404295 -0.160399 2 6 0 1.248035 1.730294 -0.056651 3 6 0 3.370704 1.074281 -0.032117 4 1 0 0.471567 -0.319873 -0.314869 5 1 0 0.455233 2.460724 -0.081901 6 1 0 3.836312 1.156951 -1.029481 7 1 0 4.131309 1.014117 0.750980 8 8 0 2.541985 -0.089381 0.012096 9 8 0 2.529828 2.205499 0.194407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330074 0.000000 3 C 2.222328 2.221864 0.000000 4 H 1.078463 2.207433 3.229336 0.000000 5 H 2.208110 1.078285 3.228726 2.790387 0.000000 6 H 2.825164 2.823880 1.103794 3.743419 3.745587 7 H 3.077636 3.078709 1.093335 4.038474 4.037313 8 O 1.388560 2.233888 1.429280 2.108711 3.296424 9 O 2.234664 1.389908 1.427599 3.297469 2.108419 6 7 8 9 6 H 0.000000 7 H 1.810377 0.000000 8 O 2.076899 2.071137 0.000000 9 O 2.074670 2.072174 2.302143 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 0.984799 -0.660468 0.030519 2 6 0 0.978368 0.669589 0.032423 3 6 0 -1.137755 -0.004999 0.092687 4 1 0 1.781257 -1.386193 0.075932 5 1 0 1.767107 1.404135 0.064573 6 1 0 -1.537851 -0.006455 1.121415 7 1 0 -1.947416 -0.011120 -0.642019 8 8 0 -0.307298 -1.152623 -0.097415 9 8 0 -0.319648 1.149486 -0.096795 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9497153 8.5600814 4.5416139 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 177.6483274292 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mw4015\Desktop\13and631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000011 -0.001703 -0.001747 Ang= -0.28 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) = -267.110473142 A.U. after 10 cycles NFock= 10 Conv=0.91D-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 -0.000229123 0.000198184 -0.000414979 2 6 0.000202990 0.000253489 0.000549033 3 6 -0.000570863 -0.000527145 0.000057213 4 1 -0.000031759 0.000040808 0.000219436 5 1 -0.000133141 -0.000060796 -0.000330653 6 1 0.000058286 -0.000161101 -0.000013653 7 1 0.000092517 0.000162256 -0.000021893 8 8 0.000769228 0.000152467 -0.000181901 9 8 -0.000158134 -0.000058163 0.000137398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000769228 RMS 0.000286726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000551625 RMS 0.000156189 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 2 3 4 5 6 7 8 DE= -2.82D-05 DEPred=-8.11D-06 R= 3.47D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 1.4270D+00 3.7173D-01 Trust test= 3.47D+00 RLast= 1.24D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00216 0.01414 0.02101 0.03563 0.09108 Eigenvalues --- 0.09952 0.12521 0.14889 0.15725 0.16573 Eigenvalues --- 0.23181 0.24402 0.33700 0.34004 0.34942 Eigenvalues --- 0.37301 0.37531 0.37941 0.43941 0.45662 Eigenvalues --- 0.54095 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.95899654D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17590 -0.25746 -0.26207 0.23967 0.10396 Iteration 1 RMS(Cart)= 0.00223588 RMS(Int)= 0.00009550 Iteration 2 RMS(Cart)= 0.00000857 RMS(Int)= 0.00009516 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51348 0.00000 0.00002 -0.00020 -0.00024 2.51324 R2 2.03800 -0.00004 0.00000 -0.00009 -0.00009 2.03791 R3 2.62400 0.00038 0.00105 0.00011 0.00114 2.62514 R4 2.03766 0.00006 0.00025 -0.00005 0.00020 2.03787 R5 2.62655 -0.00020 -0.00045 -0.00026 -0.00073 2.62582 R6 2.08587 0.00002 -0.00036 0.00030 -0.00006 2.08581 R7 2.06610 0.00004 0.00010 0.00014 0.00025 2.06635 R8 2.70095 -0.00055 -0.00084 -0.00099 -0.00179 2.69916 R9 2.69777 0.00015 0.00119 -0.00051 0.00072 2.69849 A1 2.31370 -0.00008 -0.00002 -0.00029 -0.00038 2.31332 A2 1.92844 0.00007 -0.00010 0.00026 0.00025 1.92869 A3 2.04045 0.00001 -0.00009 0.00005 -0.00011 2.04034 A4 2.31545 -0.00013 -0.00018 -0.00092 -0.00109 2.31436 A5 1.92799 -0.00010 0.00027 -0.00030 0.00014 1.92813 A6 2.03832 0.00024 0.00021 0.00124 0.00145 2.03977 A7 1.93676 -0.00007 -0.00072 -0.00014 -0.00087 1.93590 A8 1.91082 -0.00017 -0.00059 -0.00044 -0.00108 1.90974 A9 1.90974 0.00010 0.00155 -0.00087 0.00061 1.91034 A10 1.91389 0.00011 0.00146 0.00029 0.00166 1.91556 A11 1.91741 -0.00015 -0.00191 0.00064 -0.00134 1.91607 A12 1.87413 0.00018 0.00025 0.00055 0.00108 1.87521 A13 1.81710 -0.00015 0.00016 -0.00064 -0.00019 1.81691 A14 1.81689 0.00001 0.00017 -0.00030 0.00016 1.81705 D1 0.01928 -0.00024 -0.01749 -0.00005 -0.01755 0.00174 D2 3.10018 -0.00005 -0.00618 0.00051 -0.00569 3.09449 D3 -3.08285 -0.00016 -0.00982 -0.00067 -0.01050 -3.09335 D4 -0.00195 0.00003 0.00148 -0.00011 0.00136 -0.00060 D5 -0.19475 -0.00002 0.00187 -0.00055 0.00126 -0.19349 D6 2.97943 0.00005 0.00819 -0.00105 0.00709 2.98652 D7 0.19799 -0.00007 -0.00426 0.00071 -0.00353 0.19447 D8 -2.99359 0.00007 0.00509 0.00109 0.00616 -2.98742 D9 -1.75846 -0.00014 -0.00613 0.00204 -0.00413 -1.76259 D10 2.39598 -0.00002 -0.00578 0.00232 -0.00343 2.39255 D11 0.31331 -0.00001 -0.00445 0.00107 -0.00338 0.30993 D12 1.75819 -0.00006 0.00556 -0.00192 0.00366 1.76185 D13 -2.39469 -0.00018 0.00443 -0.00225 0.00212 -2.39257 D14 -0.31428 -0.00002 0.00524 -0.00122 0.00400 -0.31028 Item Value Threshold Converged? Maximum Force 0.000552 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.007825 0.001800 NO RMS Displacement 0.002236 0.001200 NO Predicted change in Energy=-1.163042D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255736 0.404691 -0.161459 2 6 0 1.247825 1.730264 -0.053978 3 6 0 3.370537 1.073809 -0.032336 4 1 0 0.470765 -0.319411 -0.311380 5 1 0 0.454790 2.460396 -0.084524 6 1 0 3.837961 1.157335 -1.028743 7 1 0 4.130471 1.014056 0.751625 8 8 0 2.542886 -0.089596 0.007955 9 8 0 2.529665 2.205365 0.194904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329947 0.000000 3 C 2.221886 2.222005 0.000000 4 H 1.078415 2.207090 3.229180 0.000000 5 H 2.207568 1.078393 3.229075 2.789094 0.000000 6 H 2.826047 2.826167 1.103761 3.746118 3.746380 7 H 3.077198 3.077596 1.093465 4.037519 4.037533 8 O 1.389164 2.234481 1.428335 2.109141 3.297143 9 O 2.234349 1.389524 1.427978 3.296951 2.109082 6 7 8 9 6 H 0.000000 7 H 1.809918 0.000000 8 O 2.075283 2.071598 0.000000 9 O 2.075407 2.071650 2.302600 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 0.981514 -0.665022 0.030635 2 6 0 0.981793 0.664925 0.031051 3 6 0 -1.137582 0.000178 0.091619 4 1 0 1.774876 -1.394369 0.070748 5 1 0 1.774755 1.394725 0.070206 6 1 0 -1.540234 -0.000114 1.119315 7 1 0 -1.946162 -0.000142 -0.644495 8 8 0 -0.313576 -1.151336 -0.095919 9 8 0 -0.313622 1.151264 -0.096031 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9504316 8.5601975 4.5408749 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 177.6498629875 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mw4015\Desktop\13and631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000075 0.000087 0.002504 Ang= -0.29 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) = -267.110478427 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133145 -0.000127227 -0.000118097 2 6 0.000131416 0.000190602 0.000064894 3 6 -0.000055146 -0.000105967 -0.000067188 4 1 0.000002778 0.000004982 0.000021174 5 1 -0.000037635 -0.000054605 -0.000026933 6 1 0.000070040 0.000025985 -0.000027726 7 1 0.000036058 0.000028200 -0.000015906 8 8 0.000041246 0.000094499 0.000106563 9 8 -0.000055612 -0.000056469 0.000063219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190602 RMS 0.000079588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084435 RMS 0.000038885 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -5.29D-06 DEPred=-1.16D-06 R= 4.54D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 1.4270D+00 7.6262D-02 Trust test= 4.54D+00 RLast= 2.54D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00213 0.01164 0.02072 0.03541 0.09243 Eigenvalues --- 0.09426 0.11936 0.13521 0.15430 0.16023 Eigenvalues --- 0.24367 0.24810 0.33719 0.34131 0.34627 Eigenvalues --- 0.36954 0.37538 0.37643 0.42374 0.45248 Eigenvalues --- 0.54900 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.81571577D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86337 0.35393 -0.34406 0.10385 0.02292 Iteration 1 RMS(Cart)= 0.00269885 RMS(Int)= 0.00000918 Iteration 2 RMS(Cart)= 0.00000675 RMS(Int)= 0.00000737 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51324 0.00008 0.00006 0.00012 0.00019 2.51342 R2 2.03791 -0.00001 0.00004 -0.00004 0.00000 2.03791 R3 2.62514 0.00005 0.00019 0.00010 0.00029 2.62543 R4 2.03787 -0.00001 0.00003 -0.00002 0.00001 2.03788 R5 2.62582 -0.00004 0.00025 -0.00021 0.00004 2.62586 R6 2.08581 0.00006 0.00007 0.00019 0.00026 2.08606 R7 2.06635 0.00001 -0.00028 0.00009 -0.00019 2.06616 R8 2.69916 -0.00003 -0.00001 -0.00035 -0.00035 2.69881 R9 2.69849 0.00002 -0.00009 -0.00007 -0.00015 2.69834 A1 2.31332 0.00003 0.00009 -0.00002 0.00005 2.31337 A2 1.92869 -0.00007 -0.00039 -0.00005 -0.00044 1.92825 A3 2.04034 0.00004 0.00025 0.00006 0.00029 2.04063 A4 2.31436 -0.00007 0.00020 -0.00055 -0.00036 2.31400 A5 1.92813 0.00001 0.00001 -0.00020 -0.00018 1.92795 A6 2.03977 0.00007 -0.00018 0.00073 0.00055 2.04032 A7 1.93590 -0.00005 0.00049 -0.00044 0.00005 1.93595 A8 1.90974 0.00006 -0.00003 0.00027 0.00024 1.90998 A9 1.91034 0.00002 0.00005 -0.00004 0.00001 1.91035 A10 1.91556 0.00003 0.00022 0.00013 0.00035 1.91591 A11 1.91607 -0.00002 -0.00037 0.00021 -0.00016 1.91591 A12 1.87521 -0.00004 -0.00040 -0.00012 -0.00050 1.87471 A13 1.81691 0.00005 -0.00067 -0.00011 -0.00077 1.81615 A14 1.81705 0.00004 -0.00089 0.00006 -0.00081 1.81625 D1 0.00174 -0.00002 -0.00275 0.00044 -0.00231 -0.00057 D2 3.09449 -0.00002 -0.00209 0.00009 -0.00200 3.09249 D3 -3.09335 0.00001 -0.00042 0.00061 0.00018 -3.09317 D4 -0.00060 0.00001 0.00024 0.00025 0.00049 -0.00011 D5 -0.19349 -0.00004 -0.00382 -0.00089 -0.00471 -0.19820 D6 2.98652 -0.00001 -0.00190 -0.00075 -0.00265 2.98387 D7 0.19447 0.00002 0.00345 0.00049 0.00394 0.19840 D8 -2.98742 0.00001 0.00402 0.00016 0.00417 -2.98325 D9 -1.76259 0.00001 0.00615 0.00113 0.00728 -1.75531 D10 2.39255 0.00001 0.00542 0.00142 0.00683 2.39938 D11 0.30993 0.00005 0.00596 0.00116 0.00712 0.31705 D12 1.76185 0.00003 -0.00601 -0.00083 -0.00685 1.75501 D13 -2.39257 -0.00003 -0.00561 -0.00127 -0.00688 -2.39945 D14 -0.31028 -0.00004 -0.00578 -0.00106 -0.00684 -0.31712 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.007890 0.001800 NO RMS Displacement 0.002701 0.001200 NO Predicted change in Energy=-8.068388D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.256137 0.404717 -0.162162 2 6 0 1.248339 1.730343 -0.054093 3 6 0 3.370182 1.073640 -0.031603 4 1 0 0.471250 -0.319220 -0.313311 5 1 0 0.455421 2.460503 -0.087099 6 1 0 3.833786 1.157569 -1.029911 7 1 0 4.133043 1.014321 0.749401 8 8 0 2.542821 -0.089630 0.011805 9 8 0 2.529658 2.204665 0.199038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330047 0.000000 3 C 2.221191 2.221256 0.000000 4 H 1.078415 2.207208 3.228502 0.000000 5 H 2.207496 1.078398 3.228358 2.788957 0.000000 6 H 2.822065 2.822202 1.103898 3.741800 3.741641 7 H 3.078823 3.078929 1.093364 4.039358 4.039316 8 O 1.389317 2.234352 1.428148 2.109460 3.296998 9 O 2.234308 1.389545 1.427898 3.296898 2.109451 6 7 8 9 6 H 0.000000 7 H 1.809980 0.000000 8 O 2.075395 2.071607 0.000000 9 O 2.075445 2.071391 2.301959 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 0.981538 -0.664761 0.031500 2 6 0 0.981296 0.665285 0.031544 3 6 0 -1.137004 -0.000236 0.093729 4 1 0 1.775150 -1.393828 0.071754 5 1 0 1.774146 1.395129 0.072277 6 1 0 -1.534442 -0.000524 1.123600 7 1 0 -1.949228 -0.000496 -0.638212 8 8 0 -0.313406 -1.151105 -0.098080 9 8 0 -0.314170 1.150854 -0.098177 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9519212 8.5604303 4.5430226 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 177.6625931880 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mw4015\Desktop\13and631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000254 -0.000156 Ang= -0.03 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) = -267.110479103 A.U. after 9 cycles NFock= 9 Conv=0.27D-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 -0.000074928 -0.000071642 -0.000007561 2 6 0.000092734 0.000117624 0.000015042 3 6 -0.000049333 -0.000058902 0.000013595 4 1 0.000011748 0.000000670 -0.000007793 5 1 -0.000018829 -0.000028096 0.000004104 6 1 0.000017523 0.000012401 -0.000016805 7 1 0.000015988 -0.000007570 0.000002440 8 8 0.000053332 0.000045412 0.000016140 9 8 -0.000048235 -0.000009898 -0.000019163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117624 RMS 0.000043005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062145 RMS 0.000019662 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 DE= -6.76D-07 DEPred=-8.07D-07 R= 8.38D-01 Trust test= 8.38D-01 RLast= 1.91D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00263 0.01165 0.02067 0.03553 0.08743 Eigenvalues --- 0.09431 0.11964 0.13273 0.15130 0.15880 Eigenvalues --- 0.24476 0.24717 0.33444 0.33810 0.34603 Eigenvalues --- 0.36898 0.37491 0.37634 0.41880 0.45371 Eigenvalues --- 0.53198 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.68514608D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34290 -0.32573 -0.08946 0.09760 -0.02531 Iteration 1 RMS(Cart)= 0.00010015 RMS(Int)= 0.00000318 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51342 0.00006 0.00005 0.00009 0.00014 2.51356 R2 2.03791 -0.00001 -0.00002 0.00000 -0.00002 2.03789 R3 2.62543 0.00002 0.00002 0.00005 0.00007 2.62550 R4 2.03788 -0.00001 -0.00001 0.00000 -0.00001 2.03787 R5 2.62586 -0.00005 -0.00008 -0.00008 -0.00016 2.62570 R6 2.08606 0.00002 0.00006 0.00003 0.00008 2.08615 R7 2.06616 0.00001 0.00006 -0.00001 0.00005 2.06621 R8 2.69881 -0.00004 -0.00009 -0.00009 -0.00019 2.69862 R9 2.69834 0.00002 0.00000 0.00005 0.00004 2.69838 A1 2.31337 0.00002 0.00000 0.00012 0.00012 2.31349 A2 1.92825 -0.00003 -0.00002 -0.00011 -0.00012 1.92813 A3 2.04063 0.00001 0.00001 -0.00001 0.00001 2.04064 A4 2.31400 -0.00003 -0.00020 -0.00012 -0.00032 2.31369 A5 1.92795 0.00000 -0.00005 0.00011 0.00007 1.92802 A6 2.04032 0.00003 0.00024 0.00001 0.00025 2.04057 A7 1.93595 -0.00001 -0.00020 0.00005 -0.00015 1.93580 A8 1.90998 0.00001 0.00013 -0.00001 0.00012 1.91010 A9 1.91035 -0.00001 0.00003 -0.00008 -0.00005 1.91029 A10 1.91591 -0.00001 0.00004 -0.00006 -0.00002 1.91589 A11 1.91591 0.00001 0.00004 0.00001 0.00005 1.91596 A12 1.87471 0.00001 -0.00004 0.00008 0.00005 1.87476 A13 1.81615 0.00001 0.00005 0.00000 0.00006 1.81620 A14 1.81625 0.00001 0.00009 -0.00010 -0.00001 1.81624 D1 -0.00057 0.00001 0.00022 0.00011 0.00033 -0.00025 D2 3.09249 0.00000 0.00011 0.00013 0.00025 3.09274 D3 -3.09317 0.00000 0.00016 0.00000 0.00016 -3.09301 D4 -0.00011 0.00000 0.00005 0.00003 0.00008 -0.00002 D5 -0.19820 0.00000 0.00004 -0.00005 -0.00001 -0.19821 D6 2.98387 0.00000 -0.00001 -0.00014 -0.00015 2.98373 D7 0.19840 0.00000 -0.00013 -0.00001 -0.00014 0.19826 D8 -2.98325 -0.00001 -0.00023 0.00001 -0.00022 -2.98348 D9 -1.75531 0.00000 -0.00021 0.00011 -0.00010 -1.75541 D10 2.39938 0.00001 -0.00008 0.00009 0.00001 2.39940 D11 0.31705 0.00000 -0.00013 0.00006 -0.00007 0.31699 D12 1.75501 0.00001 0.00030 -0.00003 0.00027 1.75528 D13 -2.39945 0.00000 0.00010 -0.00002 0.00008 -2.39937 D14 -0.31712 0.00000 0.00015 -0.00003 0.00012 -0.31700 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000266 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-2.607392D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.33 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.0784 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3893 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3895 -DE/DX = 0.0 ! ! R6 R(3,6) 1.1039 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0934 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4281 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,4) 132.5464 -DE/DX = 0.0 ! ! A2 A(2,1,8) 110.4808 -DE/DX = 0.0 ! ! A3 A(4,1,8) 116.9196 -DE/DX = 0.0 ! ! A4 A(1,2,5) 132.5826 -DE/DX = 0.0 ! ! A5 A(1,2,9) 110.4635 -DE/DX = 0.0 ! ! A6 A(5,2,9) 116.9017 -DE/DX = 0.0 ! ! A7 A(6,3,7) 110.9217 -DE/DX = 0.0 ! ! A8 A(6,3,8) 109.4336 -DE/DX = 0.0 ! ! A9 A(6,3,9) 109.4549 -DE/DX = 0.0 ! ! A10 A(7,3,8) 109.7735 -DE/DX = 0.0 ! ! A11 A(7,3,9) 109.7735 -DE/DX = 0.0 ! ! A12 A(8,3,9) 107.413 -DE/DX = 0.0 ! ! A13 A(1,8,3) 104.0575 -DE/DX = 0.0 ! ! A14 A(2,9,3) 104.0632 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -0.0329 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 177.1867 -DE/DX = 0.0 ! ! D3 D(8,1,2,5) -177.2256 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0061 -DE/DX = 0.0 ! ! D5 D(2,1,8,3) -11.3559 -DE/DX = 0.0 ! ! D6 D(4,1,8,3) 170.9633 -DE/DX = 0.0 ! ! D7 D(1,2,9,3) 11.3676 -DE/DX = 0.0 ! ! D8 D(5,2,9,3) -170.9278 -DE/DX = 0.0 ! ! D9 D(6,3,8,1) -100.5721 -DE/DX = 0.0 ! ! D10 D(7,3,8,1) 137.4746 -DE/DX = 0.0 ! ! D11 D(9,3,8,1) 18.1659 -DE/DX = 0.0 ! ! D12 D(6,3,9,2) 100.5546 -DE/DX = 0.0 ! ! D13 D(7,3,9,2) -137.4784 -DE/DX = 0.0 ! ! D14 D(8,3,9,2) -18.1696 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.256137 0.404717 -0.162162 2 6 0 1.248339 1.730343 -0.054093 3 6 0 3.370182 1.073640 -0.031603 4 1 0 0.471250 -0.319220 -0.313311 5 1 0 0.455421 2.460503 -0.087099 6 1 0 3.833786 1.157569 -1.029911 7 1 0 4.133043 1.014321 0.749401 8 8 0 2.542821 -0.089630 0.011805 9 8 0 2.529658 2.204665 0.199038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330047 0.000000 3 C 2.221191 2.221256 0.000000 4 H 1.078415 2.207208 3.228502 0.000000 5 H 2.207496 1.078398 3.228358 2.788957 0.000000 6 H 2.822065 2.822202 1.103898 3.741800 3.741641 7 H 3.078823 3.078929 1.093364 4.039358 4.039316 8 O 1.389317 2.234352 1.428148 2.109460 3.296998 9 O 2.234308 1.389545 1.427898 3.296898 2.109451 6 7 8 9 6 H 0.000000 7 H 1.809980 0.000000 8 O 2.075395 2.071607 0.000000 9 O 2.075445 2.071391 2.301959 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 0.981538 -0.664761 0.031500 2 6 0 0.981296 0.665285 0.031544 3 6 0 -1.137004 -0.000236 0.093729 4 1 0 1.775150 -1.393828 0.071754 5 1 0 1.774146 1.395129 0.072277 6 1 0 -1.534442 -0.000524 1.123600 7 1 0 -1.949228 -0.000496 -0.638212 8 8 0 -0.313406 -1.151105 -0.098080 9 8 0 -0.314170 1.150854 -0.098177 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9519212 8.5604303 4.5430226 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17677 -19.17675 -10.29283 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10930 -1.01364 -0.76948 -0.65008 -0.61311 Alpha occ. eigenvalues -- -0.53938 -0.50517 -0.45205 -0.44142 -0.38873 Alpha occ. eigenvalues -- -0.36713 -0.35248 -0.33770 -0.19594 Alpha virt. eigenvalues -- 0.03797 0.11562 0.11924 0.13055 0.14114 Alpha virt. eigenvalues -- 0.16652 0.16679 0.19468 0.32420 0.39148 Alpha virt. eigenvalues -- 0.48284 0.51815 0.53320 0.54519 0.58045 Alpha virt. eigenvalues -- 0.60433 0.62295 0.66866 0.72949 0.80968 Alpha virt. eigenvalues -- 0.82787 0.83255 0.86841 0.89893 0.96009 Alpha virt. eigenvalues -- 1.00701 1.03439 1.05748 1.05961 1.15364 Alpha virt. eigenvalues -- 1.21342 1.28714 1.39390 1.44132 1.45433 Alpha virt. eigenvalues -- 1.51824 1.57131 1.68537 1.71642 1.86120 Alpha virt. eigenvalues -- 1.91132 1.93714 1.97937 1.99318 2.06409 Alpha virt. eigenvalues -- 2.14247 2.18733 2.24269 2.26743 2.37796 Alpha virt. eigenvalues -- 2.42045 2.52268 2.55133 2.68955 2.71576 Alpha virt. eigenvalues -- 2.72861 2.86861 2.90449 3.10268 3.91135 Alpha virt. eigenvalues -- 4.02917 4.14600 4.29395 4.33731 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17677 -19.17675 -10.29283 -10.23517 -10.23427 1 1 C 1S 0.00000 -0.00001 -0.00010 0.70945 -0.69443 2 2S 0.00028 0.00006 -0.00034 0.03464 -0.03459 3 2PX -0.00036 0.00003 -0.00006 -0.00078 0.00076 4 2PY -0.00014 -0.00006 -0.00015 -0.00042 -0.00011 5 2PZ -0.00004 -0.00001 0.00000 -0.00003 0.00006 6 3S -0.00210 0.00023 0.00055 -0.00481 0.01141 7 3PX 0.00151 -0.00071 -0.00114 0.00018 0.00015 8 3PY 0.00044 0.00029 0.00080 0.00008 0.00280 9 3PZ 0.00017 -0.00003 0.00001 -0.00005 -0.00001 10 4XX 0.00012 -0.00004 0.00018 -0.00658 0.00610 11 4YY 0.00009 -0.00011 -0.00001 -0.00666 0.00621 12 4ZZ 0.00002 -0.00003 -0.00012 -0.00703 0.00672 13 4XY 0.00010 0.00005 -0.00002 0.00002 0.00004 14 4XZ 0.00001 -0.00001 -0.00001 0.00005 -0.00006 15 4YZ 0.00002 0.00001 0.00001 -0.00001 -0.00001 16 2 C 1S -0.00001 0.00000 -0.00010 0.69409 0.70978 17 2S 0.00002 0.00028 -0.00034 0.03388 0.03534 18 2PX 0.00010 -0.00034 -0.00006 -0.00077 -0.00078 19 2PY 0.00003 0.00015 0.00015 0.00042 -0.00010 20 2PZ 0.00000 -0.00005 0.00000 -0.00003 -0.00006 21 3S 0.00060 -0.00202 0.00055 -0.00456 -0.01152 22 3PX -0.00097 0.00136 -0.00114 0.00019 -0.00014 23 3PY -0.00021 -0.00048 -0.00080 -0.00014 0.00280 24 3PZ -0.00006 0.00017 0.00001 -0.00005 0.00001 25 4XX -0.00006 0.00011 0.00018 -0.00645 -0.00624 26 4YY -0.00012 0.00007 -0.00001 -0.00652 -0.00635 27 4ZZ -0.00004 0.00001 -0.00012 -0.00689 -0.00687 28 4XY -0.00004 -0.00010 0.00002 -0.00002 0.00004 29 4XZ -0.00001 0.00001 -0.00001 0.00005 0.00006 30 4YZ 0.00000 -0.00002 -0.00001 0.00001 -0.00001 31 3 C 1S 0.00002 0.00002 0.99304 0.00001 0.00000 32 2S 0.00023 0.00028 0.04864 -0.00046 -0.00001 33 2PX 0.00017 0.00020 0.00103 0.00016 0.00000 34 2PY -0.00032 0.00027 0.00000 0.00000 -0.00001 35 2PZ -0.00006 -0.00007 -0.00016 -0.00008 0.00000 36 3S -0.00180 -0.00215 -0.01356 0.00268 0.00003 37 3PX -0.00049 -0.00058 -0.00058 0.00191 0.00002 38 3PY 0.00091 -0.00077 0.00000 0.00000 -0.00029 39 3PZ 0.00023 0.00027 -0.00044 0.00030 0.00000 40 4XX 0.00011 0.00013 -0.00871 0.00026 0.00000 41 4YY 0.00024 0.00029 -0.00873 0.00005 0.00000 42 4ZZ 0.00003 0.00003 -0.00882 -0.00011 0.00000 43 4XY -0.00015 0.00012 0.00000 0.00000 0.00007 44 4XZ -0.00003 -0.00003 0.00000 -0.00008 0.00000 45 4YZ 0.00005 -0.00004 0.00000 0.00000 0.00003 46 4 H 1S 0.00007 0.00010 0.00008 -0.00044 0.00031 47 2S -0.00013 0.00026 0.00066 0.00116 -0.00119 48 5 H 1S 0.00008 0.00008 0.00008 -0.00043 -0.00032 49 2S 0.00028 -0.00009 0.00066 0.00113 0.00122 50 6 H 1S 0.00008 0.00010 -0.00007 -0.00024 0.00000 51 2S -0.00001 -0.00001 0.00285 -0.00005 0.00000 52 7 H 1S 0.00011 0.00013 -0.00019 -0.00001 0.00000 53 2S 0.00009 0.00010 0.00236 0.00035 0.00000 54 8 O 1S 0.98881 0.08814 -0.00007 0.00004 0.00005 55 2S 0.02569 0.00237 0.00000 0.00043 -0.00010 56 2PX 0.00029 0.00001 0.00010 -0.00003 0.00003 57 2PY 0.00089 0.00006 0.00001 0.00007 0.00003 58 2PZ 0.00017 0.00003 -0.00001 0.00004 0.00001 59 3S 0.01288 0.00081 0.00124 -0.00177 -0.00050 60 3PX 0.00027 -0.00009 -0.00058 -0.00031 0.00073 61 3PY 0.00039 0.00009 -0.00046 -0.00099 0.00018 62 3PZ 0.00008 -0.00006 0.00001 -0.00034 0.00005 63 4XX -0.00815 -0.00071 -0.00023 -0.00020 0.00051 64 4YY -0.00819 -0.00076 -0.00054 0.00014 0.00013 65 4ZZ -0.00810 -0.00068 0.00010 0.00041 -0.00019 66 4XY 0.00001 -0.00001 0.00024 -0.00011 0.00028 67 4XZ 0.00000 0.00002 0.00002 -0.00005 0.00009 68 4YZ -0.00002 0.00000 -0.00011 -0.00010 0.00004 69 9 O 1S -0.08812 0.98881 -0.00007 0.00004 -0.00005 70 2S -0.00221 0.02570 0.00000 0.00043 0.00011 71 2PX -0.00004 0.00029 0.00010 -0.00003 -0.00003 72 2PY 0.00010 -0.00088 -0.00001 -0.00007 0.00003 73 2PZ -0.00001 0.00017 -0.00001 0.00004 -0.00001 74 3S -0.00148 0.01282 0.00124 -0.00178 0.00046 75 3PX -0.00013 0.00025 -0.00058 -0.00029 -0.00074 76 3PY -0.00002 -0.00040 0.00046 0.00099 0.00020 77 3PZ -0.00007 0.00007 0.00001 -0.00034 -0.00005 78 4XX 0.00074 -0.00815 -0.00023 -0.00019 -0.00052 79 4YY 0.00070 -0.00819 -0.00054 0.00014 -0.00013 80 4ZZ 0.00077 -0.00809 0.00010 0.00040 0.00020 81 4XY 0.00001 -0.00001 -0.00024 0.00011 0.00028 82 4XZ 0.00002 0.00001 0.00002 -0.00005 -0.00009 83 4YZ 0.00000 0.00002 0.00011 0.00010 0.00004 6 7 8 9 10 O O O O O Eigenvalues -- -1.10930 -1.01364 -0.76948 -0.65008 -0.61311 1 1 C 1S -0.05893 0.04451 -0.13164 -0.06781 -0.09896 2 2S 0.10888 -0.08524 0.26495 0.13714 0.20545 3 2PX -0.07567 0.07492 0.00345 0.11506 0.00294 4 2PY 0.00966 0.04797 0.08117 0.16441 -0.14872 5 2PZ -0.00606 0.00653 -0.00351 0.01955 -0.00553 6 3S 0.03815 0.01288 0.17513 0.10883 0.17892 7 3PX 0.00538 -0.03692 0.01208 0.03219 0.02021 8 3PY -0.00231 0.02734 0.00857 0.02793 -0.03953 9 3PZ 0.00109 -0.00274 0.00092 0.00667 0.00048 10 4XX 0.01170 -0.01443 -0.00542 -0.01368 0.00550 11 4YY -0.00128 0.00833 0.00771 0.00667 -0.00350 12 4ZZ -0.00926 0.00681 -0.01406 -0.00432 -0.01076 13 4XY 0.00254 -0.00747 -0.00279 -0.01216 -0.00198 14 4XZ 0.00171 -0.00201 0.00111 -0.00266 0.00224 15 4YZ 0.00059 -0.00085 0.00018 -0.00064 0.00082 16 2 C 1S -0.05889 -0.04448 -0.13167 -0.06785 0.09893 17 2S 0.10881 0.08518 0.26500 0.13721 -0.20537 18 2PX -0.07561 -0.07490 0.00343 0.11507 -0.00275 19 2PY -0.00973 0.04790 -0.08114 -0.16429 -0.14880 20 2PZ -0.00606 -0.00653 -0.00350 0.01955 0.00549 21 3S 0.03817 -0.01288 0.17511 0.10886 -0.17887 22 3PX 0.00533 0.03690 0.01210 0.03222 -0.02015 23 3PY 0.00228 0.02737 -0.00852 -0.02787 -0.03957 24 3PZ 0.00109 0.00275 0.00093 0.00667 -0.00050 25 4XX 0.01169 0.01444 -0.00542 -0.01369 -0.00550 26 4YY -0.00127 -0.00833 0.00771 0.00668 0.00349 27 4ZZ -0.00926 -0.00680 -0.01406 -0.00433 0.01076 28 4XY -0.00252 -0.00745 0.00278 0.01214 -0.00199 29 4XZ 0.00171 0.00202 0.00112 -0.00266 -0.00224 30 4YZ -0.00059 -0.00085 -0.00018 0.00064 0.00082 31 3 C 1S -0.08251 -0.00005 0.11309 -0.12826 -0.00002 32 2S 0.15887 0.00009 -0.23777 0.26938 0.00005 33 2PX 0.08471 0.00001 0.01020 -0.08640 -0.00007 34 2PY 0.00005 0.12690 0.00000 -0.00012 0.21807 35 2PZ -0.01565 -0.00002 0.01361 0.02183 -0.00005 36 3S 0.02884 0.00003 -0.16662 0.25461 0.00003 37 3PX -0.01161 -0.00001 0.01385 -0.03060 -0.00002 38 3PY 0.00000 0.00553 0.00001 -0.00004 0.05635 39 3PZ 0.00604 0.00000 -0.00129 0.01577 -0.00001 40 4XX 0.00705 -0.00001 0.00797 -0.00235 -0.00001 41 4YY 0.00720 0.00001 -0.00380 -0.01343 0.00001 42 4ZZ -0.00951 -0.00001 0.00174 0.00544 0.00000 43 4XY 0.00000 0.02446 0.00000 0.00000 0.01823 44 4XZ -0.00281 0.00000 -0.00048 0.00379 0.00000 45 4YZ 0.00000 -0.00515 0.00000 0.00000 -0.00689 46 4 H 1S 0.01198 -0.01359 0.07130 0.04542 0.12901 47 2S -0.00530 0.01473 0.01203 0.01172 0.05317 48 5 H 1S 0.01197 0.01359 0.07130 0.04541 -0.12899 49 2S -0.00527 -0.01473 0.01201 0.01169 -0.05317 50 6 H 1S 0.02495 0.00001 -0.06699 0.11632 -0.00001 51 2S -0.00167 0.00000 -0.01242 0.03108 -0.00001 52 7 H 1S 0.02422 0.00001 -0.07769 0.11916 0.00003 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2PZ 0.01462 0.01590 -0.00375 0.01783 0.00515 74 3S 0.28210 0.35686 -0.05026 -0.21271 0.08211 75 3PX 0.00837 0.02416 0.07409 -0.04199 -0.12091 76 3PY -0.05239 -0.03823 0.01264 -0.05059 -0.02373 77 3PZ 0.00752 0.00900 -0.00103 0.00865 0.00152 78 4XX 0.00331 0.00485 0.00585 -0.00031 -0.00922 79 4YY 0.00784 -0.00003 -0.00574 0.01011 0.00423 80 4ZZ -0.00903 -0.00860 -0.00150 -0.00075 0.00040 81 4XY 0.00045 -0.00172 -0.01557 0.00323 0.01033 82 4XZ 0.00036 0.00078 0.00264 -0.00074 -0.00300 83 4YZ -0.00307 -0.00234 0.00086 -0.00283 -0.00084 11 12 13 14 15 O O O O O Eigenvalues -- -0.53938 -0.50517 -0.45205 -0.44142 -0.38873 1 1 C 1S -0.01228 0.00416 0.04028 0.00780 -0.01415 2 2S 0.02481 -0.00815 -0.08119 -0.02143 0.03040 3 2PX 0.16334 -0.04955 -0.24144 0.21585 0.00823 4 2PY -0.22252 -0.05597 0.07548 0.01885 0.31490 5 2PZ 0.00260 0.09570 -0.02989 0.06300 0.02055 6 3S 0.05679 -0.00462 -0.12744 -0.02086 0.05030 7 3PX 0.04475 -0.01743 -0.06867 0.07643 0.01194 8 3PY -0.06616 -0.01500 0.00343 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75 V V V V V Eigenvalues -- 2.52268 2.55133 2.68955 2.71576 2.72861 1 1 C 1S -0.00315 0.03429 0.01286 0.02240 -0.09744 2 2S -0.02809 -0.31005 -0.05268 -0.15954 0.34312 3 2PX 0.01684 0.28962 0.28092 0.30976 -0.28729 4 2PY 0.04710 0.11982 0.35868 0.17956 0.47260 5 2PZ 0.03129 0.01823 0.01028 0.05440 -0.03018 6 3S 0.29053 -0.48375 -0.91724 -0.46546 3.93308 7 3PX -0.10029 0.39398 0.85451 0.16182 -1.19587 8 3PY 0.16687 -0.05250 -0.11412 0.19664 1.77507 9 3PZ -0.04119 0.04256 0.01880 0.01475 -0.09954 10 4XX -0.10960 -0.34804 -0.48199 -0.09624 -0.09428 11 4YY 0.06126 0.14206 0.56409 -0.04247 0.79793 12 4ZZ 0.06432 0.34987 0.07197 0.16395 -0.79056 13 4XY -0.01118 0.05751 -0.14002 -0.33012 -0.19120 14 4XZ 0.42981 -0.05359 -0.02711 -0.07124 0.07337 15 4YZ 0.58517 0.01155 -0.08878 -0.06623 0.00067 16 2 C 1S 0.00306 0.03435 -0.01286 0.02386 0.09716 17 2S 0.02874 -0.30981 0.05226 -0.16413 -0.34041 18 2PX -0.01751 0.28974 -0.28092 0.31381 0.28232 19 2PY 0.04742 -0.11953 0.35833 -0.17233 0.47530 20 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-0.67382 0.58726 -0.27458 -0.29500 81 4XY -0.01473 0.01170 -0.13488 0.02192 -0.18832 82 4XZ -0.53010 0.02388 0.01745 -0.05688 0.06383 83 4YZ -0.00610 -0.26743 0.19566 -0.03465 -0.02770 76 77 78 79 80 V V V V V Eigenvalues -- 2.86861 2.90449 3.10268 3.91135 4.02917 1 1 C 1S 0.01503 0.00767 0.03099 0.08064 -0.04594 2 2S -0.22722 -0.00234 -0.22762 -0.53829 0.39452 3 2PX 0.36394 0.28166 0.28580 -0.03237 0.09512 4 2PY 0.08242 0.42210 0.23283 -0.02001 -0.09223 5 2PZ 0.02552 0.03457 0.03662 -0.01796 0.01301 6 3S -0.66669 -0.18795 -0.89164 -0.77053 -2.88370 7 3PX 0.37554 0.50371 0.87335 0.35781 2.01905 8 3PY 0.23522 0.15289 0.26724 0.04152 -0.96169 9 3PZ 0.02830 0.07119 0.11504 0.05503 0.14382 10 4XX -0.44621 -0.51284 -0.26712 0.37702 -0.26789 11 4YY 0.19175 0.60940 0.21818 0.30369 -0.30815 12 4ZZ 0.14684 0.00859 0.17840 0.38138 -0.10294 13 4XY -0.13252 0.48833 -0.86628 0.13467 0.05585 14 4XZ -0.03145 -0.08098 -0.08331 0.00038 -0.01209 15 4YZ 0.00333 0.04038 -0.05759 0.02411 0.00078 16 2 C 1S 0.01504 -0.00774 -0.03099 0.08053 0.04626 17 2S -0.22681 0.00224 0.22717 -0.53770 -0.39706 18 2PX 0.36350 -0.28201 -0.28553 -0.03221 -0.09521 19 2PY -0.08197 0.42213 0.23234 0.02011 -0.09210 20 2PZ 0.02552 -0.03456 -0.03664 -0.01794 -0.01299 21 3S -0.66524 0.18872 0.89074 -0.76993 2.88184 22 3PX 0.37481 -0.50387 -0.87326 0.35768 -2.01804 23 3PY -0.23577 0.15295 0.26635 -0.04159 -0.96319 24 3PZ 0.02833 -0.07123 -0.11510 0.05504 -0.14414 25 4XX -0.44596 0.51232 0.26792 0.37669 0.26934 26 4YY 0.19175 -0.60892 -0.21901 0.30290 0.30955 27 4ZZ 0.14670 -0.00884 -0.17820 0.38102 0.10430 28 4XY 0.13239 0.48841 -0.86580 -0.13445 0.05589 29 4XZ -0.03147 0.08113 0.08328 0.00041 0.01213 30 4YZ -0.00343 0.04036 -0.05763 -0.02413 0.00079 31 3 C 1S -0.08231 0.00000 -0.00006 -0.11733 -0.00010 32 2S 0.27852 -0.00044 -0.00009 0.91848 0.00059 33 2PX 0.41576 -0.00021 0.00008 -0.15529 -0.00011 34 2PY 0.00070 -0.44434 -0.36150 -0.00001 0.08483 35 2PZ -0.11532 0.00010 0.00001 0.00840 0.00002 36 3S 2.02434 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-0.06678 -0.21066 -0.83427 0.92852 77 3PZ -0.00476 0.03312 0.02180 0.08837 -0.18379 78 4XX 0.24556 -0.05938 -0.61191 -1.24017 1.20246 79 4YY -0.21723 -0.00243 0.48649 -1.09500 1.30143 80 4ZZ 0.02004 -0.10185 0.08145 -1.27002 1.54875 81 4XY -0.86052 0.69690 0.39065 0.12693 0.13589 82 4XZ 0.20006 -0.01716 -0.14456 0.00328 -0.00488 83 4YZ 0.02855 -0.00258 -0.07451 -0.04516 0.04279 81 82 83 V V V Eigenvalues -- 4.14600 4.29395 4.33731 1 1 C 1S -0.31726 -0.04712 0.33209 2 2S 2.06937 0.45010 -1.96082 3 2PX 0.13558 0.02787 -0.15471 4 2PY 0.13855 0.04840 0.29134 5 2PZ 0.00259 0.00319 -0.01756 6 3S 0.40894 0.22383 -1.80520 7 3PX 0.14137 0.10706 -0.08817 8 3PY 0.05755 -0.20410 -0.38920 9 3PZ 0.03322 -0.01252 -0.00839 10 4XX -1.34244 -0.29518 1.44374 11 4YY -1.18813 -0.22513 1.67827 12 4ZZ -1.18060 -0.19315 1.19444 13 4XY 0.00515 -0.00649 0.07179 14 4XZ -0.02110 0.00316 0.02996 15 4YZ 0.00996 -0.00644 0.00994 16 2 C 1S -0.31719 -0.04728 -0.33210 17 2S 2.06881 0.45117 1.96100 18 2PX 0.13548 0.02798 0.15446 19 2PY -0.13852 -0.04826 0.29150 20 2PZ 0.00256 0.00320 0.01755 21 3S 0.41314 0.22365 1.80541 22 3PX 0.13836 0.10741 0.08796 23 3PY -0.05907 0.20441 -0.38920 24 3PZ 0.03306 -0.01242 0.00840 25 4XX -1.34191 -0.29595 -1.44374 26 4YY -1.18777 -0.22592 -1.67826 27 4ZZ -1.18044 -0.19375 -1.19453 28 4XY -0.00533 0.00648 0.07177 29 4XZ -0.02111 0.00313 -0.03000 30 4YZ -0.01003 0.00645 0.00988 31 3 C 1S 0.07117 -0.46885 0.00014 32 2S -0.17041 2.70196 -0.00071 33 2PX -0.06470 -0.18375 0.00009 34 2PY 0.00007 -0.00018 0.01417 35 2PZ 0.01266 0.03317 0.00000 36 3S -1.48255 2.30870 -0.00030 37 3PX -0.52479 0.00024 0.00001 38 3PY 0.00014 -0.00013 0.22904 39 3PZ -0.01593 0.06678 -0.00017 40 4XX 0.12129 -1.89155 0.00054 41 4YY 0.27269 -2.03343 0.00055 42 4ZZ 0.24237 -1.77135 0.00051 43 4XY -0.00003 -0.00004 -0.01479 44 4XZ 0.01447 0.03111 -0.00001 45 4YZ 0.00005 0.00004 0.00552 46 4 H 1S 0.20176 -0.00026 -0.14227 47 2S -0.25769 -0.16089 0.31126 48 5 H 1S 0.20187 -0.00021 0.14238 49 2S 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0.22238 80 4ZZ -0.50692 0.18938 0.12082 81 4XY -0.09008 0.17527 -0.14760 82 4XZ 0.03618 -0.02672 0.04930 83 4YZ -0.04444 -0.06149 -0.00904 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05165 2 2S -0.06550 0.33412 3 2PX -0.01795 0.02989 0.34515 4 2PY -0.00898 0.01673 -0.04495 0.43261 5 2PZ -0.00149 -0.00110 -0.00764 -0.00792 0.39376 6 3S -0.14345 0.24643 0.07195 -0.00070 0.01355 7 3PX -0.02261 0.04538 0.08554 -0.01353 -0.02328 8 3PY -0.00322 -0.00026 -0.01656 0.10210 -0.00290 9 3PZ -0.00271 0.00245 -0.01758 -0.00720 0.26147 10 4XX -0.01799 -0.00060 -0.01472 -0.02039 -0.00184 11 4YY -0.01931 0.00146 0.01019 0.00876 0.00067 12 4ZZ -0.01088 -0.01795 0.00282 0.00127 0.00018 13 4XY 0.00388 -0.00796 -0.02029 0.00407 -0.00236 14 4XZ -0.00040 0.00093 -0.00206 -0.00210 -0.00148 15 4YZ -0.00003 -0.00014 -0.00266 -0.00020 0.01471 16 2 C 1S 0.02194 -0.04475 -0.00117 -0.08895 -0.00123 17 2S -0.04475 0.08336 0.00232 0.18006 -0.00014 18 2PX -0.00121 0.00242 0.04667 0.01478 -0.02222 19 2PY 0.08894 -0.18002 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0.00000 0.00000 -0.00791 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.27077 77 3PZ 0.00000 0.42629 78 4XX 0.00000 0.00000 0.00097 79 4YY 0.00000 0.00000 -0.00013 0.00295 80 4ZZ 0.00000 0.00000 0.00003 -0.00010 0.00070 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 81 4XY 0.00164 82 4XZ 0.00000 0.00061 83 4YZ 0.00000 0.00000 0.00148 Gross orbital populations: 1 1 1 C 1S 1.99165 2 2S 0.70769 3 2PX 0.62564 4 2PY 0.77079 5 2PZ 0.64297 6 3S 0.44907 7 3PX 0.11663 8 3PY 0.16228 9 3PZ 0.43838 10 4XX 0.01377 11 4YY 0.00873 12 4ZZ -0.02627 13 4XY 0.02046 14 4XZ 0.00897 15 4YZ 0.00899 16 2 C 1S 1.99165 17 2S 0.70770 18 2PX 0.62538 19 2PY 0.77085 20 2PZ 0.64307 21 3S 0.44916 22 3PX 0.11666 23 3PY 0.16226 24 3PZ 0.43848 25 4XX 0.01374 26 4YY 0.00876 27 4ZZ -0.02627 28 4XY 0.02045 29 4XZ 0.00897 30 4YZ 0.00898 31 3 C 1S 1.99194 32 2S 0.71050 33 2PX 0.67254 34 2PY 0.53050 35 2PZ 0.78004 36 3S 0.45825 37 3PX 0.18290 38 3PY 0.09875 39 3PZ 0.29803 40 4XX 0.00608 41 4YY 0.00369 42 4ZZ 0.00871 43 4XY 0.02468 44 4XZ 0.02008 45 4YZ 0.01138 46 4 H 1S 0.52714 47 2S 0.30801 48 5 H 1S 0.52714 49 2S 0.30800 50 6 H 1S 0.53983 51 2S 0.32554 52 7 H 1S 0.53976 53 2S 0.30148 54 8 O 1S 1.99238 55 2S 0.90236 56 2PX 0.81759 57 2PY 0.96237 58 2PZ 1.13057 59 3S 1.00049 60 3PX 0.40385 61 3PY 0.56009 62 3PZ 0.68732 63 4XX 0.01030 64 4YY -0.00009 65 4ZZ -0.01418 66 4XY 0.01076 67 4XZ 0.00485 68 4YZ 0.00407 69 9 O 1S 1.99238 70 2S 0.90235 71 2PX 0.81763 72 2PY 0.96232 73 2PZ 1.13060 74 3S 1.00045 75 3PX 0.40395 76 3PY 0.55999 77 3PZ 0.68733 78 4XX 0.01030 79 4YY -0.00008 80 4ZZ -0.01418 81 4XY 0.01075 82 4XZ 0.00485 83 4YZ 0.00407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824478 0.629378 -0.060692 0.372557 -0.041790 0.007487 2 C 0.629378 4.824652 -0.060694 -0.041807 0.372553 0.007490 3 C -0.060692 -0.060694 4.655115 0.006380 0.006379 0.352137 4 H 0.372557 -0.041807 0.006380 0.529495 0.000923 -0.000052 5 H -0.041790 0.372553 0.006379 0.000923 0.529472 -0.000051 6 H 0.007487 0.007490 0.352137 -0.000052 -0.000051 0.673626 7 H 0.004575 0.004578 0.370646 -0.000197 -0.000198 -0.067022 8 O 0.249841 -0.046096 0.264337 -0.034824 0.002674 -0.054130 9 O -0.046089 0.249785 0.264466 0.002675 -0.034823 -0.054117 7 8 9 1 C 0.004575 0.249841 -0.046089 2 C 0.004578 -0.046096 0.249785 3 C 0.370646 0.264337 0.264466 4 H -0.000197 -0.034824 0.002675 5 H -0.000198 0.002674 -0.034823 6 H -0.067022 -0.054130 -0.054117 7 H 0.593393 -0.032254 -0.032283 8 O -0.032254 8.165860 -0.042683 9 O -0.032283 -0.042683 8.165791 Mulliken charges: 1 1 C 0.060254 2 C 0.060161 3 C 0.201927 4 H 0.164851 5 H 0.164860 6 H 0.134632 7 H 0.158762 8 O -0.472725 9 O -0.472721 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225105 2 C 0.225021 3 C 0.495320 8 O -0.472725 9 O -0.472721 Electronic spatial extent (au): = 296.4343 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5946 Y= 0.0002 Z= 0.3874 Tot= 0.7096 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0484 YY= -30.8552 ZZ= -29.5566 XY= 0.0024 XZ= 0.1001 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7717 YY= -3.0352 ZZ= -1.7365 XY= 0.0024 XZ= 0.1001 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1017 YYY= 0.0073 ZZZ= -0.8339 XYY= 6.3071 XXY= -0.0042 XXZ= -0.3975 XZZ= -3.2722 YZZ= -0.0015 YYZ= 0.3637 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6619 YYYY= -155.0408 ZZZZ= -35.1714 XXXY= -0.0062 XXXZ= 3.0395 YYYX= 0.0094 YYYZ= 0.0020 ZZZX= -0.1112 ZZZY= -0.0001 XXYY= -46.7622 XXZZ= -36.6549 YYZZ= -32.2960 XXYZ= 0.0031 YYXZ= 0.0871 ZZXY= -0.0008 N-N= 1.776625931880D+02 E-N=-9.803311063573D+02 KE= 2.647884441408D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176767 29.026993 2 O -19.176746 29.027041 3 O -10.292825 15.888546 4 O -10.235169 15.873850 5 O -10.234267 15.887496 6 O -1.109303 2.289657 7 O -1.013637 2.786215 8 O -0.769483 1.767380 9 O -0.650080 1.926372 10 O -0.613110 1.765128 11 O -0.539375 1.341708 12 O -0.505173 1.277361 13 O -0.452047 1.631068 14 O -0.441416 1.750009 15 O -0.388730 2.034591 16 O -0.367128 2.412039 17 O -0.352476 1.370646 18 O -0.337696 2.362196 19 O -0.195936 1.975927 20 V 0.037967 1.654322 21 V 0.115616 1.811199 22 V 0.119241 1.063508 23 V 0.130554 1.303631 24 V 0.141144 1.850533 25 V 0.166516 1.457469 26 V 0.166792 1.208654 27 V 0.194681 2.514331 28 V 0.324196 1.770550 29 V 0.391483 2.409569 30 V 0.482841 1.804178 31 V 0.518152 2.099276 32 V 0.533197 2.400708 33 V 0.545191 2.660727 34 V 0.580447 1.855988 35 V 0.604331 2.568014 36 V 0.622950 2.167975 37 V 0.668664 2.012202 38 V 0.729495 2.130093 39 V 0.809681 2.683033 40 V 0.827872 2.796737 41 V 0.832553 2.634062 42 V 0.868407 2.432612 43 V 0.898927 2.691879 44 V 0.960090 3.302001 45 V 1.007014 2.498136 46 V 1.034391 2.498214 47 V 1.057485 3.079623 48 V 1.059608 2.787402 49 V 1.153639 2.738295 50 V 1.213425 2.662196 51 V 1.287143 3.091141 52 V 1.393901 2.491812 53 V 1.441321 2.704987 54 V 1.454330 2.736782 55 V 1.518244 2.852339 56 V 1.571306 2.712069 57 V 1.685375 2.815884 58 V 1.716424 2.747157 59 V 1.861203 3.319258 60 V 1.911318 3.618936 61 V 1.937145 3.620751 62 V 1.979371 3.839959 63 V 1.993179 3.554263 64 V 2.064089 3.605125 65 V 2.142472 3.557283 66 V 2.187332 3.889244 67 V 2.242693 3.531737 68 V 2.267431 3.591199 69 V 2.377963 3.637083 70 V 2.420452 3.728299 71 V 2.522684 3.775917 72 V 2.551326 4.350515 73 V 2.689554 4.423409 74 V 2.715759 4.283947 75 V 2.728613 4.876897 76 V 2.868611 4.608974 77 V 2.904492 4.699998 78 V 3.102678 4.777168 79 V 3.911345 10.626494 80 V 4.029172 11.035117 81 V 4.145997 10.298839 82 V 4.293954 10.139494 83 V 4.337306 10.004385 Total kinetic energy from orbitals= 2.647884441408D+02 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RB3LYP|6-31G(d)|C3H4O2|MW4015|19-N ov-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,1.2561367235,0.4 047168259,-0.1621620509|C,1.2483389898,1.7303427799,-0.0540932425|C,3. 3701815104,1.0736401951,-0.031603413|H,0.4712495883,-0.3192197372,-0.3 133105813|H,0.4554212155,2.4605031207,-0.0870985737|H,3.8337855301,1.1 575694654,-1.0299109782|H,4.1330425155,1.014320569,0.7494012198|O,2.54 28214571,-0.0896295488,0.0118048879|O,2.5296578398,2.2046645101,0.1990 383419||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1104791|RMSD=2.659e -009|RMSF=4.300e-005|Dipole=-0.2235043,0.0123304,-0.1668471|Quadrupole =3.5172862,-2.2500457,-1.2672405,0.0015224,0.3893642,-0.0791087|PG=C01 [X(C3H4O2)]||@ ACCORDING TO HEN3RY, LIFE IS MUCH LIKE A SEWER........ YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 0 hours 1 minutes 54.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 19 16:48:51 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mw4015\Desktop\13and631G.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2561367235,0.4047168259,-0.1621620509 C,0,1.2483389898,1.7303427799,-0.0540932425 C,0,3.3701815104,1.0736401951,-0.031603413 H,0,0.4712495883,-0.3192197372,-0.3133105813 H,0,0.4554212155,2.4605031207,-0.0870985737 H,0,3.8337855301,1.1575694654,-1.0299109782 H,0,4.1330425155,1.014320569,0.7494012198 O,0,2.5428214571,-0.0896295488,0.0118048879 O,0,2.5296578398,2.2046645101,0.1990383419 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.33 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0784 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0784 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.3895 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.1039 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0934 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4281 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 132.5464 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 110.4808 calculate D2E/DX2 analytically ! ! A3 A(4,1,8) 116.9196 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 132.5826 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 110.4635 calculate D2E/DX2 analytically ! ! A6 A(5,2,9) 116.9017 calculate D2E/DX2 analytically ! ! A7 A(6,3,7) 110.9217 calculate D2E/DX2 analytically ! ! A8 A(6,3,8) 109.4336 calculate D2E/DX2 analytically ! ! A9 A(6,3,9) 109.4549 calculate D2E/DX2 analytically ! ! A10 A(7,3,8) 109.7735 calculate D2E/DX2 analytically ! ! A11 A(7,3,9) 109.7735 calculate D2E/DX2 analytically ! ! A12 A(8,3,9) 107.413 calculate D2E/DX2 analytically ! ! A13 A(1,8,3) 104.0575 calculate D2E/DX2 analytically ! ! A14 A(2,9,3) 104.0632 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -0.0329 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 177.1867 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,5) -177.2256 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0061 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,3) -11.3559 calculate D2E/DX2 analytically ! ! D6 D(4,1,8,3) 170.9633 calculate D2E/DX2 analytically ! ! D7 D(1,2,9,3) 11.3676 calculate D2E/DX2 analytically ! ! D8 D(5,2,9,3) -170.9278 calculate D2E/DX2 analytically ! ! D9 D(6,3,8,1) -100.5721 calculate D2E/DX2 analytically ! ! D10 D(7,3,8,1) 137.4746 calculate D2E/DX2 analytically ! ! D11 D(9,3,8,1) 18.1659 calculate D2E/DX2 analytically ! ! D12 D(6,3,9,2) 100.5546 calculate D2E/DX2 analytically ! ! D13 D(7,3,9,2) -137.4784 calculate D2E/DX2 analytically ! ! D14 D(8,3,9,2) -18.1696 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 1.256137 0.404717 -0.162162 2 6 0 1.248339 1.730343 -0.054093 3 6 0 3.370182 1.073640 -0.031603 4 1 0 0.471250 -0.319220 -0.313311 5 1 0 0.455421 2.460503 -0.087099 6 1 0 3.833786 1.157569 -1.029911 7 1 0 4.133043 1.014321 0.749401 8 8 0 2.542821 -0.089630 0.011805 9 8 0 2.529658 2.204665 0.199038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330047 0.000000 3 C 2.221191 2.221256 0.000000 4 H 1.078415 2.207208 3.228502 0.000000 5 H 2.207496 1.078398 3.228358 2.788957 0.000000 6 H 2.822065 2.822202 1.103898 3.741800 3.741641 7 H 3.078823 3.078929 1.093364 4.039358 4.039316 8 O 1.389317 2.234352 1.428148 2.109460 3.296998 9 O 2.234308 1.389545 1.427898 3.296898 2.109451 6 7 8 9 6 H 0.000000 7 H 1.809980 0.000000 8 O 2.075395 2.071607 0.000000 9 O 2.075445 2.071391 2.301959 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 0.981538 -0.664761 0.031500 2 6 0 0.981296 0.665285 0.031544 3 6 0 -1.137004 -0.000236 0.093729 4 1 0 1.775150 -1.393828 0.071754 5 1 0 1.774146 1.395129 0.072277 6 1 0 -1.534442 -0.000524 1.123600 7 1 0 -1.949228 -0.000496 -0.638212 8 8 0 -0.313406 -1.151105 -0.098080 9 8 0 -0.314170 1.150854 -0.098177 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9519212 8.5604303 4.5430226 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.854838401327 -1.256216915892 0.059525486068 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 1.854838401327 -1.256216915892 0.059525486068 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 1.854838401327 -1.256216915892 0.059525486068 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.854838401327 -1.256216915892 0.059525486068 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.854379986327 1.257206776220 0.059609093740 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.854379986327 1.257206776220 0.059609093740 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.854379986327 1.257206776220 0.059609093740 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.854379986327 1.257206776220 0.059609093740 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.148626826081 -0.000445393453 0.177121671641 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.148626826081 -0.000445393453 0.177121671641 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.148626826081 -0.000445393453 0.177121671641 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.148626826081 -0.000445393453 0.177121671641 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 3.354546973090 -2.633953063240 0.135595223313 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 3.354546973090 -2.633953063240 0.135595223313 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 3.352649142616 2.636411573845 0.136584580962 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 3.352649142616 2.636411573845 0.136584580962 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -2.899674704837 -0.000991160120 2.123295759884 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -2.899674704837 -0.000991160120 2.123295759884 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -3.683506948906 -0.000937885645 -1.206045240974 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -3.683506948906 -0.000937885645 -1.206045240974 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -0.592250805482 -2.175273110247 -0.185344020987 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 -0.592250805482 -2.175273110247 -0.185344020987 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 -0.592250805482 -2.175273110247 -0.185344020987 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -0.592250805482 -2.175273110247 -0.185344020987 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -0.593694673443 2.174798576986 -0.185526957998 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 -0.593694673443 2.174798576986 -0.185526957998 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 -0.593694673443 2.174798576986 -0.185526957998 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -0.593694673443 2.174798576986 -0.185526957998 0.8000000000D+00 0.1000000000D+01 There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6625931880 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mw4015\Desktop\13and631G.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) = -267.110479103 A.U. after 1 cycles NFock= 1 Conv=0.14D-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= 3.51D-13 1.00D-07. 1 vectors produced by pass 7 Test12= 4.05D-15 3.33D-09 XBig12= 2.96D-16 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 157 with 30 vectors. Isotropic polarizability for W= 0.000000 33.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17677 -19.17675 -10.29283 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10930 -1.01364 -0.76948 -0.65008 -0.61311 Alpha occ. eigenvalues -- -0.53938 -0.50517 -0.45205 -0.44142 -0.38873 Alpha occ. eigenvalues -- -0.36713 -0.35248 -0.33770 -0.19594 Alpha virt. eigenvalues -- 0.03797 0.11562 0.11924 0.13055 0.14114 Alpha virt. eigenvalues -- 0.16652 0.16679 0.19468 0.32420 0.39148 Alpha virt. eigenvalues -- 0.48284 0.51815 0.53320 0.54519 0.58045 Alpha virt. eigenvalues -- 0.60433 0.62295 0.66866 0.72949 0.80968 Alpha virt. eigenvalues -- 0.82787 0.83255 0.86841 0.89893 0.96009 Alpha virt. eigenvalues -- 1.00701 1.03439 1.05748 1.05961 1.15364 Alpha virt. eigenvalues -- 1.21342 1.28714 1.39390 1.44132 1.45433 Alpha virt. eigenvalues -- 1.51824 1.57131 1.68537 1.71642 1.86120 Alpha virt. eigenvalues -- 1.91132 1.93714 1.97937 1.99318 2.06409 Alpha virt. eigenvalues -- 2.14247 2.18733 2.24269 2.26743 2.37796 Alpha virt. eigenvalues -- 2.42045 2.52268 2.55133 2.68955 2.71576 Alpha virt. eigenvalues -- 2.72861 2.86861 2.90449 3.10268 3.91135 Alpha virt. eigenvalues -- 4.02917 4.14600 4.29395 4.33731 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17677 -19.17675 -10.29283 -10.23517 -10.23427 1 1 C 1S 0.00000 -0.00001 -0.00010 0.70944 -0.69444 2 2S 0.00028 0.00006 -0.00034 0.03464 -0.03459 3 2PX -0.00036 0.00003 -0.00006 -0.00078 0.00076 4 2PY -0.00014 -0.00006 -0.00015 -0.00042 -0.00011 5 2PZ -0.00004 -0.00001 0.00000 -0.00003 0.00006 6 3S -0.00210 0.00023 0.00055 -0.00481 0.01141 7 3PX 0.00151 -0.00071 -0.00114 0.00018 0.00015 8 3PY 0.00044 0.00029 0.00080 0.00008 0.00280 9 3PZ 0.00017 -0.00003 0.00001 -0.00005 -0.00001 10 4XX 0.00012 -0.00004 0.00018 -0.00658 0.00610 11 4YY 0.00009 -0.00011 -0.00001 -0.00666 0.00621 12 4ZZ 0.00002 -0.00003 -0.00012 -0.00703 0.00672 13 4XY 0.00010 0.00005 -0.00002 0.00002 0.00004 14 4XZ 0.00001 -0.00001 -0.00001 0.00005 -0.00006 15 4YZ 0.00002 0.00001 0.00001 -0.00001 -0.00001 16 2 C 1S -0.00001 0.00000 -0.00010 0.69411 0.70977 17 2S 0.00002 0.00028 -0.00034 0.03388 0.03534 18 2PX 0.00010 -0.00034 -0.00006 -0.00077 -0.00078 19 2PY 0.00003 0.00015 0.00015 0.00042 -0.00010 20 2PZ 0.00000 -0.00005 0.00000 -0.00003 -0.00006 21 3S 0.00060 -0.00202 0.00055 -0.00456 -0.01152 22 3PX -0.00097 0.00136 -0.00114 0.00019 -0.00014 23 3PY -0.00021 -0.00048 -0.00080 -0.00014 0.00280 24 3PZ -0.00006 0.00017 0.00001 -0.00005 0.00001 25 4XX -0.00006 0.00011 0.00018 -0.00645 -0.00624 26 4YY -0.00012 0.00007 -0.00001 -0.00652 -0.00635 27 4ZZ -0.00004 0.00001 -0.00012 -0.00689 -0.00687 28 4XY -0.00004 -0.00010 0.00002 -0.00002 0.00004 29 4XZ -0.00001 0.00001 -0.00001 0.00005 0.00006 30 4YZ 0.00000 -0.00002 -0.00001 0.00001 -0.00001 31 3 C 1S 0.00002 0.00002 0.99304 0.00001 0.00000 32 2S 0.00023 0.00028 0.04864 -0.00046 -0.00001 33 2PX 0.00017 0.00020 0.00103 0.00016 0.00000 34 2PY -0.00032 0.00027 0.00000 0.00000 -0.00001 35 2PZ -0.00006 -0.00007 -0.00016 -0.00008 0.00000 36 3S -0.00180 -0.00215 -0.01356 0.00268 0.00003 37 3PX -0.00049 -0.00058 -0.00058 0.00191 0.00002 38 3PY 0.00091 -0.00077 0.00000 0.00000 -0.00029 39 3PZ 0.00023 0.00027 -0.00044 0.00030 0.00000 40 4XX 0.00011 0.00013 -0.00871 0.00026 0.00000 41 4YY 0.00024 0.00029 -0.00873 0.00005 0.00000 42 4ZZ 0.00003 0.00003 -0.00882 -0.00011 0.00000 43 4XY -0.00015 0.00012 0.00000 0.00000 0.00007 44 4XZ -0.00003 -0.00003 0.00000 -0.00008 0.00000 45 4YZ 0.00005 -0.00004 0.00000 0.00000 0.00003 46 4 H 1S 0.00007 0.00010 0.00008 -0.00044 0.00031 47 2S -0.00013 0.00026 0.00066 0.00116 -0.00119 48 5 H 1S 0.00008 0.00008 0.00008 -0.00043 -0.00032 49 2S 0.00028 -0.00009 0.00066 0.00113 0.00122 50 6 H 1S 0.00008 0.00010 -0.00007 -0.00024 0.00000 51 2S -0.00001 -0.00001 0.00285 -0.00005 0.00000 52 7 H 1S 0.00011 0.00013 -0.00019 -0.00001 0.00000 53 2S 0.00009 0.00010 0.00236 0.00035 0.00000 54 8 O 1S 0.98881 0.08810 -0.00007 0.00004 0.00005 55 2S 0.02569 0.00237 0.00000 0.00043 -0.00010 56 2PX 0.00029 0.00001 0.00010 -0.00003 0.00003 57 2PY 0.00089 0.00006 0.00001 0.00007 0.00003 58 2PZ 0.00017 0.00003 -0.00001 0.00004 0.00001 59 3S 0.01288 0.00081 0.00124 -0.00177 -0.00050 60 3PX 0.00027 -0.00009 -0.00058 -0.00031 0.00073 61 3PY 0.00039 0.00009 -0.00046 -0.00099 0.00018 62 3PZ 0.00008 -0.00006 0.00001 -0.00034 0.00005 63 4XX -0.00815 -0.00071 -0.00023 -0.00020 0.00051 64 4YY -0.00819 -0.00076 -0.00054 0.00014 0.00013 65 4ZZ -0.00810 -0.00068 0.00010 0.00041 -0.00019 66 4XY 0.00001 -0.00001 0.00024 -0.00011 0.00028 67 4XZ 0.00000 0.00002 0.00002 -0.00005 0.00009 68 4YZ -0.00002 0.00000 -0.00011 -0.00010 0.00004 69 9 O 1S -0.08808 0.98881 -0.00007 0.00004 -0.00005 70 2S -0.00221 0.02570 0.00000 0.00043 0.00011 71 2PX -0.00004 0.00029 0.00010 -0.00003 -0.00003 72 2PY 0.00010 -0.00088 -0.00001 -0.00007 0.00003 73 2PZ -0.00001 0.00017 -0.00001 0.00004 -0.00001 74 3S -0.00148 0.01282 0.00124 -0.00178 0.00046 75 3PX -0.00013 0.00025 -0.00058 -0.00029 -0.00074 76 3PY -0.00002 -0.00040 0.00046 0.00099 0.00020 77 3PZ -0.00007 0.00007 0.00001 -0.00034 -0.00005 78 4XX 0.00074 -0.00815 -0.00023 -0.00019 -0.00052 79 4YY 0.00070 -0.00819 -0.00054 0.00014 -0.00013 80 4ZZ 0.00077 -0.00809 0.00010 0.00040 0.00020 81 4XY 0.00001 -0.00001 -0.00024 0.00011 0.00028 82 4XZ 0.00002 0.00001 0.00002 -0.00005 -0.00009 83 4YZ 0.00000 0.00002 0.00011 0.00010 0.00004 6 7 8 9 10 O O O O O Eigenvalues -- -1.10930 -1.01364 -0.76948 -0.65008 -0.61311 1 1 C 1S -0.05893 0.04451 -0.13164 -0.06781 -0.09896 2 2S 0.10888 -0.08524 0.26495 0.13714 0.20545 3 2PX -0.07567 0.07492 0.00345 0.11506 0.00294 4 2PY 0.00966 0.04797 0.08117 0.16441 -0.14872 5 2PZ -0.00606 0.00653 -0.00351 0.01955 -0.00553 6 3S 0.03815 0.01288 0.17513 0.10883 0.17892 7 3PX 0.00538 -0.03692 0.01208 0.03219 0.02021 8 3PY -0.00231 0.02734 0.00857 0.02793 -0.03953 9 3PZ 0.00109 -0.00274 0.00092 0.00667 0.00048 10 4XX 0.01170 -0.01443 -0.00542 -0.01368 0.00550 11 4YY -0.00128 0.00833 0.00771 0.00667 -0.00350 12 4ZZ -0.00926 0.00681 -0.01406 -0.00432 -0.01076 13 4XY 0.00254 -0.00747 -0.00279 -0.01216 -0.00198 14 4XZ 0.00171 -0.00201 0.00111 -0.00266 0.00224 15 4YZ 0.00059 -0.00085 0.00018 -0.00064 0.00082 16 2 C 1S -0.05889 -0.04448 -0.13167 -0.06785 0.09893 17 2S 0.10881 0.08518 0.26500 0.13721 -0.20537 18 2PX -0.07561 -0.07490 0.00343 0.11507 -0.00275 19 2PY -0.00973 0.04790 -0.08114 -0.16429 -0.14880 20 2PZ -0.00606 -0.00653 -0.00350 0.01955 0.00549 21 3S 0.03817 -0.01288 0.17511 0.10886 -0.17887 22 3PX 0.00533 0.03690 0.01210 0.03222 -0.02015 23 3PY 0.00228 0.02737 -0.00852 -0.02787 -0.03957 24 3PZ 0.00109 0.00275 0.00093 0.00667 -0.00050 25 4XX 0.01169 0.01444 -0.00542 -0.01369 -0.00550 26 4YY -0.00127 -0.00833 0.00771 0.00668 0.00349 27 4ZZ -0.00926 -0.00680 -0.01406 -0.00433 0.01076 28 4XY -0.00252 -0.00745 0.00278 0.01214 -0.00199 29 4XZ 0.00171 0.00202 0.00112 -0.00266 -0.00224 30 4YZ -0.00059 -0.00085 -0.00018 0.00064 0.00082 31 3 C 1S -0.08251 -0.00005 0.11309 -0.12826 -0.00002 32 2S 0.15887 0.00009 -0.23777 0.26938 0.00005 33 2PX 0.08471 0.00001 0.01020 -0.08640 -0.00007 34 2PY 0.00005 0.12690 0.00000 -0.00012 0.21807 35 2PZ -0.01565 -0.00002 0.01361 0.02183 -0.00005 36 3S 0.02884 0.00003 -0.16662 0.25461 0.00003 37 3PX -0.01161 -0.00001 0.01385 -0.03060 -0.00002 38 3PY 0.00000 0.00553 0.00001 -0.00004 0.05635 39 3PZ 0.00604 0.00000 -0.00129 0.01577 -0.00001 40 4XX 0.00705 -0.00001 0.00797 -0.00235 -0.00001 41 4YY 0.00720 0.00001 -0.00380 -0.01343 0.00001 42 4ZZ -0.00951 -0.00001 0.00174 0.00544 0.00000 43 4XY 0.00000 0.02446 0.00000 0.00000 0.01823 44 4XZ -0.00281 0.00000 -0.00048 0.00379 0.00000 45 4YZ 0.00000 -0.00515 0.00000 0.00000 -0.00689 46 4 H 1S 0.01198 -0.01359 0.07130 0.04542 0.12901 47 2S -0.00530 0.01473 0.01203 0.01172 0.05317 48 5 H 1S 0.01197 0.01359 0.07130 0.04541 -0.12899 49 2S -0.00527 -0.01473 0.01201 0.01169 -0.05317 50 6 H 1S 0.02495 0.00001 -0.06699 0.11632 -0.00001 51 2S -0.00167 0.00000 -0.01242 0.03108 -0.00001 52 7 H 1S 0.02422 0.00001 -0.07769 0.11916 0.00003 53 2S 0.00245 0.00000 -0.01670 0.03985 0.00001 54 8 O 1S -0.13025 0.15215 0.02059 0.07079 0.02783 55 2S 0.28298 -0.33475 -0.04961 -0.16676 -0.06561 56 2PX 0.02429 -0.03387 0.15630 -0.11057 0.25311 57 2PY 0.08772 -0.06198 -0.03174 0.08968 -0.05702 58 2PZ 0.01461 -0.01588 -0.00376 0.01784 -0.00518 59 3S 0.28218 -0.35683 -0.05042 -0.21259 -0.08228 60 3PX 0.00836 -0.02416 0.07408 -0.04207 0.12092 61 3PY 0.05241 -0.03823 -0.01261 0.05058 -0.02366 62 3PZ 0.00752 -0.00899 -0.00104 0.00866 -0.00154 63 4XX 0.00331 -0.00485 0.00583 -0.00031 0.00922 64 4YY 0.00784 0.00003 -0.00573 0.01011 -0.00422 65 4ZZ -0.00903 0.00860 -0.00149 -0.00075 -0.00040 66 4XY -0.00045 -0.00173 0.01558 -0.00324 0.01034 67 4XZ 0.00036 -0.00078 0.00264 -0.00075 0.00300 68 4YZ 0.00307 -0.00233 -0.00086 0.00283 -0.00084 69 9 O 1S -0.13022 -0.15217 0.02054 0.07083 -0.02779 70 2S 0.28293 0.33479 -0.04952 -0.16684 0.06551 71 2PX 0.02428 0.03381 0.15633 -0.11039 -0.25310 72 2PY -0.08771 -0.06200 0.03185 -0.08972 -0.05720 73 2PZ 0.01462 0.01590 -0.00375 0.01783 0.00515 74 3S 0.28210 0.35686 -0.05026 -0.21271 0.08211 75 3PX 0.00837 0.02416 0.07409 -0.04199 -0.12091 76 3PY -0.05239 -0.03823 0.01264 -0.05059 -0.02373 77 3PZ 0.00752 0.00900 -0.00103 0.00865 0.00152 78 4XX 0.00331 0.00485 0.00585 -0.00031 -0.00922 79 4YY 0.00784 -0.00003 -0.00574 0.01011 0.00423 80 4ZZ -0.00903 -0.00860 -0.00150 -0.00075 0.00040 81 4XY 0.00045 -0.00172 -0.01557 0.00323 0.01033 82 4XZ 0.00036 0.00078 0.00264 -0.00074 -0.00300 83 4YZ -0.00307 -0.00234 0.00086 -0.00283 -0.00084 11 12 13 14 15 O O O O O Eigenvalues -- -0.53938 -0.50517 -0.45205 -0.44142 -0.38873 1 1 C 1S -0.01228 0.00416 0.04028 0.00780 -0.01415 2 2S 0.02481 -0.00815 -0.08119 -0.02143 0.03040 3 2PX 0.16334 -0.04955 -0.24144 0.21585 0.00823 4 2PY -0.22252 -0.05597 0.07548 0.01885 0.31490 5 2PZ 0.00260 0.09570 -0.02989 0.06300 0.02055 6 3S 0.05679 -0.00462 -0.12744 -0.02086 0.05030 7 3PX 0.04475 -0.01743 -0.06867 0.07643 0.01194 8 3PY -0.06616 -0.01500 0.00343 0.00901 0.07163 9 3PZ -0.00055 0.04523 -0.01250 0.02777 0.01041 10 4XX -0.00071 0.00463 0.00663 -0.00164 -0.02055 11 4YY 0.00331 -0.00114 -0.00507 0.00219 0.00869 12 4ZZ -0.00007 -0.00140 0.00135 0.00253 0.00128 13 4XY 0.00464 0.00249 0.02948 -0.00814 0.01076 14 4XZ 0.00072 -0.00903 0.00320 -0.00412 -0.00239 15 4YZ 0.00020 0.00243 0.00325 0.00037 0.00127 16 2 C 1S -0.01231 0.00418 -0.04031 0.00774 -0.01419 17 2S 0.02486 -0.00820 0.08128 -0.02129 0.03051 18 2PX 0.16323 -0.04952 0.24115 0.21596 0.00860 19 2PY 0.22262 0.05591 0.07584 -0.01865 -0.31484 20 2PZ 0.00265 0.09567 0.03000 0.06306 0.02047 21 3S 0.05687 -0.00463 0.12748 -0.02065 0.05041 22 3PX 0.04470 -0.01745 0.06859 0.07651 0.01205 23 3PY 0.06616 0.01496 0.00348 -0.00903 -0.07158 24 3PZ -0.00054 0.04521 0.01254 0.02779 0.01038 25 4XX -0.00071 0.00463 -0.00666 -0.00166 -0.02054 26 4YY 0.00332 -0.00114 0.00510 0.00220 0.00868 27 4ZZ -0.00007 -0.00139 -0.00135 0.00253 0.00128 28 4XY -0.00464 -0.00248 0.02948 0.00816 -0.01074 29 4XZ 0.00072 -0.00902 -0.00319 -0.00412 -0.00240 30 4YZ -0.00019 -0.00244 0.00325 -0.00036 -0.00127 31 3 C 1S -0.01371 -0.00990 -0.00004 0.02616 0.04126 32 2S 0.02988 0.01881 0.00009 -0.05365 -0.10338 33 2PX -0.21842 0.02066 -0.00012 0.31797 -0.16314 34 2PY -0.00004 0.00005 0.21553 0.00028 0.00008 35 2PZ 0.00326 0.37802 -0.00014 0.00294 0.05741 36 3S 0.04732 0.03459 0.00008 -0.07001 -0.11122 37 3PX -0.07518 0.01867 -0.00006 0.12322 -0.06829 38 3PY -0.00001 0.00003 0.09766 0.00008 0.00005 39 3PZ -0.00753 0.16047 -0.00005 0.00386 0.02492 40 4XX -0.01355 -0.00288 0.00001 -0.01455 -0.01271 41 4YY -0.00146 -0.00409 -0.00001 0.03467 0.01135 42 4ZZ 0.01122 0.00717 0.00000 -0.02050 0.00411 43 4XY 0.00000 0.00001 0.00968 0.00000 -0.00001 44 4XZ 0.00620 -0.00363 0.00001 -0.00759 0.00345 45 4YZ 0.00000 0.00000 -0.00376 0.00000 0.00000 46 4 H 1S 0.14358 -0.00180 -0.19414 0.08182 -0.13063 47 2S 0.08828 -0.00015 -0.15459 0.06767 -0.13745 48 5 H 1S 0.14363 -0.00177 0.19416 0.08195 -0.13047 49 2S 0.08832 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75 V V V V V Eigenvalues -- 2.52268 2.55133 2.68955 2.71576 2.72861 1 1 C 1S -0.00315 0.03429 0.01286 0.02240 -0.09744 2 2S -0.02809 -0.31005 -0.05268 -0.15954 0.34312 3 2PX 0.01684 0.28962 0.28092 0.30976 -0.28729 4 2PY 0.04710 0.11982 0.35868 0.17956 0.47260 5 2PZ 0.03129 0.01823 0.01028 0.05440 -0.03018 6 3S 0.29053 -0.48375 -0.91724 -0.46546 3.93308 7 3PX -0.10029 0.39398 0.85451 0.16182 -1.19587 8 3PY 0.16687 -0.05250 -0.11412 0.19664 1.77507 9 3PZ -0.04119 0.04256 0.01880 0.01475 -0.09954 10 4XX -0.10960 -0.34804 -0.48199 -0.09624 -0.09428 11 4YY 0.06126 0.14206 0.56409 -0.04247 0.79793 12 4ZZ 0.06432 0.34987 0.07197 0.16395 -0.79056 13 4XY -0.01118 0.05751 -0.14002 -0.33012 -0.19120 14 4XZ 0.42981 -0.05359 -0.02711 -0.07124 0.07337 15 4YZ 0.58517 0.01155 -0.08878 -0.06623 0.00067 16 2 C 1S 0.00306 0.03435 -0.01286 0.02386 0.09716 17 2S 0.02874 -0.30981 0.05226 -0.16413 -0.34041 18 2PX -0.01751 0.28974 -0.28092 0.31381 0.28232 19 2PY 0.04742 -0.11953 0.35833 -0.17233 0.47530 20 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0.20433 52 7 H 1S -0.01206 0.22295 53 2S -0.04313 0.11009 0.15026 54 8 O 1S 0.00001 0.00000 0.00007 2.07554 55 2S -0.00033 -0.00005 -0.00105 -0.04170 0.50670 56 2PX -0.00116 -0.00011 -0.00200 0.00000 0.00000 57 2PY -0.00103 -0.00004 -0.00111 0.00000 0.00000 58 2PZ -0.00633 -0.00006 -0.00176 0.00000 0.00000 59 3S -0.00155 -0.00200 -0.00490 -0.04053 0.44885 60 3PX -0.00404 -0.00198 -0.00509 0.00000 0.00000 61 3PY -0.00346 -0.00049 -0.00318 0.00000 0.00000 62 3PZ -0.02719 -0.00158 -0.00751 0.00000 0.00000 63 4XX 0.00008 0.00009 0.00058 -0.00060 0.00164 64 4YY -0.00024 0.00000 -0.00024 -0.00043 -0.00421 65 4ZZ 0.00007 0.00000 0.00003 -0.00038 -0.00580 66 4XY -0.00003 0.00003 -0.00002 0.00000 0.00000 67 4XZ 0.00018 0.00003 0.00011 0.00000 0.00000 68 4YZ -0.00013 0.00001 -0.00002 0.00000 0.00000 69 9 O 1S 0.00001 0.00000 0.00007 0.00000 0.00000 70 2S -0.00033 -0.00005 -0.00106 0.00000 0.00000 71 2PX -0.00116 -0.00011 -0.00200 0.00000 0.00000 72 2PY -0.00103 -0.00004 -0.00111 0.00000 -0.00001 73 2PZ -0.00634 -0.00006 -0.00176 0.00000 0.00000 74 3S -0.00154 -0.00200 -0.00490 -0.00001 0.00034 75 3PX -0.00404 -0.00198 -0.00509 0.00000 0.00000 76 3PY -0.00345 -0.00049 -0.00319 0.00003 -0.00064 77 3PZ -0.02720 -0.00158 -0.00751 0.00000 0.00000 78 4XX 0.00008 0.00009 0.00058 0.00000 0.00000 79 4YY -0.00024 0.00000 -0.00024 0.00000 0.00000 80 4ZZ 0.00006 0.00000 0.00003 0.00000 0.00000 81 4XY -0.00003 0.00003 -0.00002 0.00000 0.00000 82 4XZ 0.00018 0.00003 0.00011 0.00000 0.00000 83 4YZ -0.00013 0.00001 -0.00002 0.00000 0.00000 56 57 58 59 60 56 2PX 0.53911 57 2PY 0.00000 0.66470 58 2PZ 0.00000 0.00000 0.82412 59 3S 0.00000 0.00000 0.00000 0.73082 60 3PX 0.14000 0.00000 0.00000 0.00000 0.14724 61 3PY 0.00000 0.21210 0.00000 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.29538 0.00000 0.00000 63 4XX 0.00000 0.00000 0.00000 0.00145 0.00000 64 4YY 0.00000 0.00000 0.00000 -0.01156 0.00000 65 4ZZ 0.00000 0.00000 0.00000 -0.00791 0.00000 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 70 2S 0.00000 -0.00001 0.00000 0.00034 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 72 2PY 0.00000 -0.00009 0.00000 -0.00119 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 -0.00118 0.00000 0.00594 0.00000 75 3PX -0.00002 0.00000 0.00000 0.00000 0.00016 76 3PY 0.00000 -0.00630 0.00000 -0.00579 0.00000 77 3PZ 0.00000 0.00000 0.00041 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 79 4YY 0.00000 0.00001 0.00000 -0.00030 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 3PY 0.27085 62 3PZ 0.00000 0.42628 63 4XX 0.00000 0.00000 0.00097 64 4YY 0.00000 0.00000 -0.00013 0.00295 65 4ZZ 0.00000 0.00000 0.00003 -0.00010 0.00070 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00003 0.00000 0.00000 0.00000 0.00000 70 2S -0.00064 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY -0.00630 0.00000 0.00000 0.00001 0.00000 73 2PZ 0.00000 0.00041 0.00000 0.00000 0.00000 74 3S -0.00578 0.00000 -0.00001 -0.00030 0.00002 75 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 3PY -0.02568 0.00000 -0.00014 0.00003 0.00004 77 3PZ 0.00000 0.00397 0.00000 0.00000 0.00000 78 4XX -0.00014 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00003 0.00000 0.00000 0.00003 0.00000 80 4ZZ 0.00004 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00002 0.00000 0.00000 0.00000 66 67 68 69 70 66 4XY 0.00164 67 4XZ 0.00000 0.00061 68 4YZ 0.00000 0.00000 0.00148 69 9 O 1S 0.00000 0.00000 0.00000 2.07554 70 2S 0.00000 0.00000 0.00000 -0.04170 0.50670 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 0.00000 0.00000 -0.04052 0.44882 75 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 76 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00060 0.00164 79 4YY 0.00000 0.00000 0.00000 -0.00043 -0.00421 80 4ZZ 0.00000 0.00000 0.00000 -0.00038 -0.00580 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.53915 72 2PY 0.00000 0.66465 73 2PZ 0.00000 0.00000 0.82414 74 3S 0.00000 0.00000 0.00000 0.73074 75 3PX 0.14003 0.00000 0.00000 0.00000 0.14732 76 3PY 0.00000 0.21206 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.29539 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00145 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01156 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00791 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.27077 77 3PZ 0.00000 0.42629 78 4XX 0.00000 0.00000 0.00097 79 4YY 0.00000 0.00000 -0.00013 0.00295 80 4ZZ 0.00000 0.00000 0.00003 -0.00010 0.00070 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 81 4XY 0.00164 82 4XZ 0.00000 0.00061 83 4YZ 0.00000 0.00000 0.00148 Gross orbital populations: 1 1 1 C 1S 1.99165 2 2S 0.70769 3 2PX 0.62564 4 2PY 0.77079 5 2PZ 0.64297 6 3S 0.44907 7 3PX 0.11663 8 3PY 0.16228 9 3PZ 0.43838 10 4XX 0.01377 11 4YY 0.00873 12 4ZZ -0.02627 13 4XY 0.02046 14 4XZ 0.00897 15 4YZ 0.00899 16 2 C 1S 1.99165 17 2S 0.70770 18 2PX 0.62538 19 2PY 0.77085 20 2PZ 0.64307 21 3S 0.44916 22 3PX 0.11666 23 3PY 0.16226 24 3PZ 0.43848 25 4XX 0.01374 26 4YY 0.00876 27 4ZZ -0.02627 28 4XY 0.02045 29 4XZ 0.00897 30 4YZ 0.00898 31 3 C 1S 1.99194 32 2S 0.71050 33 2PX 0.67254 34 2PY 0.53050 35 2PZ 0.78004 36 3S 0.45825 37 3PX 0.18290 38 3PY 0.09875 39 3PZ 0.29803 40 4XX 0.00608 41 4YY 0.00369 42 4ZZ 0.00871 43 4XY 0.02468 44 4XZ 0.02008 45 4YZ 0.01138 46 4 H 1S 0.52714 47 2S 0.30801 48 5 H 1S 0.52714 49 2S 0.30800 50 6 H 1S 0.53983 51 2S 0.32554 52 7 H 1S 0.53976 53 2S 0.30148 54 8 O 1S 1.99238 55 2S 0.90236 56 2PX 0.81759 57 2PY 0.96237 58 2PZ 1.13057 59 3S 1.00049 60 3PX 0.40385 61 3PY 0.56009 62 3PZ 0.68732 63 4XX 0.01030 64 4YY -0.00009 65 4ZZ -0.01418 66 4XY 0.01076 67 4XZ 0.00485 68 4YZ 0.00407 69 9 O 1S 1.99238 70 2S 0.90235 71 2PX 0.81763 72 2PY 0.96232 73 2PZ 1.13060 74 3S 1.00045 75 3PX 0.40395 76 3PY 0.55999 77 3PZ 0.68733 78 4XX 0.01030 79 4YY -0.00008 80 4ZZ -0.01418 81 4XY 0.01075 82 4XZ 0.00485 83 4YZ 0.00407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824478 0.629378 -0.060692 0.372557 -0.041790 0.007487 2 C 0.629378 4.824652 -0.060694 -0.041807 0.372553 0.007490 3 C -0.060692 -0.060694 4.655114 0.006380 0.006379 0.352137 4 H 0.372557 -0.041807 0.006380 0.529495 0.000923 -0.000052 5 H -0.041790 0.372553 0.006379 0.000923 0.529472 -0.000051 6 H 0.007487 0.007490 0.352137 -0.000052 -0.000051 0.673626 7 H 0.004575 0.004578 0.370646 -0.000197 -0.000198 -0.067022 8 O 0.249841 -0.046096 0.264337 -0.034824 0.002674 -0.054130 9 O -0.046089 0.249785 0.264466 0.002675 -0.034823 -0.054117 7 8 9 1 C 0.004575 0.249841 -0.046089 2 C 0.004578 -0.046096 0.249785 3 C 0.370646 0.264337 0.264466 4 H -0.000197 -0.034824 0.002675 5 H -0.000198 0.002674 -0.034823 6 H -0.067022 -0.054130 -0.054117 7 H 0.593393 -0.032254 -0.032283 8 O -0.032254 8.165859 -0.042683 9 O -0.032283 -0.042683 8.165791 Mulliken charges: 1 1 C 0.060254 2 C 0.060161 3 C 0.201927 4 H 0.164851 5 H 0.164860 6 H 0.134632 7 H 0.158762 8 O -0.472725 9 O -0.472721 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225105 2 C 0.225021 3 C 0.495320 8 O -0.472725 9 O -0.472721 APT charges: 1 1 C 0.237764 2 C 0.237389 3 C 0.769965 4 H 0.082431 5 H 0.082486 6 H -0.097132 7 H -0.046127 8 O -0.633390 9 O -0.633388 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.320195 2 C 0.319876 3 C 0.626706 8 O -0.633390 9 O -0.633388 Electronic spatial extent (au): = 296.4343 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5946 Y= 0.0002 Z= 0.3874 Tot= 0.7096 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0484 YY= -30.8552 ZZ= -29.5566 XY= 0.0024 XZ= 0.1001 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7717 YY= -3.0352 ZZ= -1.7365 XY= 0.0024 XZ= 0.1001 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1017 YYY= 0.0073 ZZZ= -0.8339 XYY= 6.3071 XXY= -0.0042 XXZ= -0.3975 XZZ= -3.2722 YZZ= -0.0015 YYZ= 0.3637 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6619 YYYY= -155.0408 ZZZZ= -35.1714 XXXY= -0.0062 XXXZ= 3.0395 YYYX= 0.0094 YYYZ= 0.0020 ZZZX= -0.1112 ZZZY= -0.0001 XXYY= -46.7622 XXZZ= -36.6549 YYZZ= -32.2960 XXYZ= 0.0031 YYXZ= 0.0871 ZZXY= -0.0008 N-N= 1.776625931880D+02 E-N=-9.803311080823D+02 KE= 2.647884447416D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176767 29.026993 2 O -19.176746 29.027041 3 O -10.292825 15.888546 4 O -10.235169 15.873850 5 O -10.234267 15.887496 6 O -1.109303 2.289657 7 O -1.013637 2.786215 8 O -0.769483 1.767380 9 O -0.650080 1.926372 10 O -0.613110 1.765128 11 O -0.539375 1.341708 12 O -0.505173 1.277361 13 O -0.452047 1.631068 14 O -0.441416 1.750009 15 O -0.388730 2.034591 16 O -0.367128 2.412039 17 O -0.352476 1.370645 18 O -0.337696 2.362196 19 O -0.195937 1.975927 20 V 0.037967 1.654322 21 V 0.115616 1.811199 22 V 0.119241 1.063508 23 V 0.130554 1.303632 24 V 0.141144 1.850532 25 V 0.166516 1.457469 26 V 0.166792 1.208654 27 V 0.194681 2.514331 28 V 0.324196 1.770550 29 V 0.391483 2.409569 30 V 0.482841 1.804178 31 V 0.518152 2.099276 32 V 0.533197 2.400709 33 V 0.545191 2.660727 34 V 0.580447 1.855988 35 V 0.604331 2.568014 36 V 0.622950 2.167975 37 V 0.668664 2.012202 38 V 0.729494 2.130093 39 V 0.809681 2.683033 40 V 0.827872 2.796737 41 V 0.832553 2.634062 42 V 0.868407 2.432612 43 V 0.898927 2.691879 44 V 0.960090 3.302001 45 V 1.007014 2.498136 46 V 1.034391 2.498214 47 V 1.057485 3.079623 48 V 1.059608 2.787402 49 V 1.153639 2.738295 50 V 1.213425 2.662196 51 V 1.287143 3.091141 52 V 1.393900 2.491812 53 V 1.441321 2.704987 54 V 1.454330 2.736782 55 V 1.518244 2.852339 56 V 1.571306 2.712069 57 V 1.685375 2.815884 58 V 1.716423 2.747157 59 V 1.861203 3.319258 60 V 1.911317 3.618936 61 V 1.937145 3.620751 62 V 1.979371 3.839959 63 V 1.993179 3.554263 64 V 2.064089 3.605125 65 V 2.142472 3.557283 66 V 2.187332 3.889244 67 V 2.242693 3.531737 68 V 2.267431 3.591199 69 V 2.377963 3.637083 70 V 2.420452 3.728299 71 V 2.522684 3.775917 72 V 2.551326 4.350515 73 V 2.689554 4.423409 74 V 2.715759 4.283947 75 V 2.728613 4.876897 76 V 2.868611 4.608974 77 V 2.904492 4.699998 78 V 3.102678 4.777168 79 V 3.911345 10.626493 80 V 4.029172 11.035117 81 V 4.145997 10.298839 82 V 4.293954 10.139494 83 V 4.337306 10.004385 Total kinetic energy from orbitals= 2.647884447416D+02 Exact polarizability: 40.130 0.002 37.496 -0.076 0.000 22.089 Approx polarizability: 51.836 0.000 68.276 0.489 -0.002 30.554 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 --- -2.8528 -0.0012 -0.0010 -0.0010 5.2840 6.3231 Low frequencies --- 152.2947 509.6297 715.5801 Diagonal vibrational polarizability: 4.9490018 3.8901922 16.6287854 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 -- 152.2946 509.6297 715.5801 Red. masses -- 2.6200 4.5526 1.4512 Frc consts -- 0.0358 0.6967 0.4378 IR Inten -- 11.2998 0.1344 43.9526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.10 -0.01 0.00 0.34 0.02 0.00 0.09 2 6 -0.02 0.00 0.10 0.01 0.00 -0.34 0.02 0.00 0.09 3 6 0.06 0.00 0.18 0.00 -0.07 0.00 -0.04 0.00 -0.01 4 1 -0.03 0.00 0.21 -0.03 -0.01 0.58 0.01 -0.05 -0.69 5 1 -0.03 0.00 0.21 0.03 -0.01 -0.58 0.02 0.05 -0.69 6 1 0.55 0.00 0.37 0.00 -0.13 0.00 -0.07 0.00 -0.01 7 1 -0.25 0.00 0.54 0.00 0.03 0.00 -0.04 0.00 -0.01 8 8 -0.01 0.02 -0.18 -0.01 0.03 -0.18 0.00 0.09 -0.02 9 8 -0.01 -0.02 -0.18 0.01 0.03 0.18 0.00 -0.09 -0.02 4 5 6 A A A Frequencies -- 724.7268 780.3899 885.4209 Red. masses -- 3.5985 1.2719 8.1861 Frc consts -- 1.1136 0.4564 3.7812 IR Inten -- 13.3073 0.2012 15.8400 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 -0.07 0.00 0.01 -0.11 -0.19 0.33 0.00 2 6 0.11 -0.01 -0.07 0.00 0.01 0.11 0.19 0.33 0.00 3 6 -0.13 0.00 0.05 0.00 -0.01 0.00 0.00 -0.26 0.00 4 1 -0.13 -0.21 0.53 -0.06 -0.01 0.70 -0.21 0.34 -0.16 5 1 -0.13 0.21 0.53 0.06 -0.01 -0.69 0.20 0.34 0.16 6 1 -0.34 0.00 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 7 1 -0.08 0.00 -0.04 0.00 0.01 0.00 0.00 0.24 0.00 8 8 -0.01 0.26 0.00 -0.01 0.00 -0.01 -0.28 -0.18 0.00 9 8 -0.01 -0.26 0.00 0.01 0.00 0.01 0.28 -0.18 0.00 7 8 9 A A A Frequencies -- 943.8904 1008.8220 1023.7762 Red. masses -- 3.4688 4.6318 5.4033 Frc consts -- 1.8208 2.7774 3.3367 IR Inten -- 90.8986 15.8353 15.8477 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.02 0.32 -0.03 -0.01 -0.22 0.00 -0.02 2 6 -0.05 0.03 -0.02 -0.32 -0.03 0.01 -0.21 0.00 -0.02 3 6 0.00 0.34 0.00 0.01 -0.14 0.00 0.45 0.00 -0.12 4 1 0.33 0.32 0.10 0.49 0.16 -0.01 -0.33 -0.08 0.01 5 1 -0.33 0.32 -0.10 -0.50 0.16 0.01 -0.31 0.08 0.01 6 1 0.00 0.18 0.00 0.01 0.38 0.00 0.49 -0.01 -0.08 7 1 0.00 0.58 0.00 0.01 0.11 0.00 0.39 0.00 -0.05 8 8 0.02 -0.19 -0.04 -0.19 0.05 0.00 -0.01 0.16 0.07 9 8 -0.02 -0.19 0.04 0.19 0.05 0.00 -0.02 -0.17 0.07 10 11 12 A A A Frequencies -- 1121.0532 1167.1502 1205.5094 Red. masses -- 1.7700 1.5623 2.3191 Frc consts -- 1.3106 1.2539 1.9857 IR Inten -- 34.2735 14.5255 171.0098 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.06 -0.01 0.02 -0.03 0.01 0.11 0.02 0.01 2 6 -0.11 -0.06 -0.01 0.02 0.03 0.01 0.11 -0.02 0.01 3 6 -0.04 0.00 0.09 0.09 0.00 0.16 0.12 0.00 -0.03 4 1 0.31 0.54 0.03 -0.13 -0.20 -0.03 0.50 0.44 0.04 5 1 0.31 -0.54 0.03 -0.13 0.20 -0.03 0.50 -0.43 0.04 6 1 -0.32 0.00 -0.01 -0.58 0.00 -0.09 0.05 0.00 -0.05 7 1 0.19 0.00 -0.16 0.59 0.00 -0.37 0.10 0.00 -0.02 8 8 0.08 0.04 -0.02 -0.04 -0.03 -0.05 -0.17 0.02 0.00 9 8 0.08 -0.04 -0.02 -0.04 0.03 -0.05 -0.17 -0.02 0.00 13 14 15 A A A Frequencies -- 1220.5646 1315.5615 1466.6499 Red. masses -- 1.0787 1.2803 1.3628 Frc consts -- 0.9469 1.3055 1.7271 IR Inten -- 0.7439 2.4646 8.3090 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.08 0.06 0.01 -0.06 -0.04 -0.01 2 6 -0.03 0.00 -0.01 -0.08 0.06 -0.01 0.06 -0.04 0.01 3 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 4 1 -0.06 -0.10 0.00 -0.40 -0.46 -0.04 0.12 0.17 0.01 5 1 0.06 -0.10 0.00 0.40 -0.46 0.04 -0.12 0.17 -0.01 6 1 0.00 -0.63 0.00 0.00 0.45 0.00 0.00 0.71 0.00 7 1 0.00 0.76 0.00 0.00 0.16 0.00 0.00 0.62 0.00 8 8 0.01 0.01 0.03 0.02 -0.04 -0.01 0.05 0.02 0.00 9 8 -0.01 0.02 -0.03 -0.02 -0.04 0.01 -0.05 0.02 0.00 16 17 18 A A A Frequencies -- 1567.3700 1702.9104 2974.2378 Red. masses -- 1.1056 5.8159 1.0724 Frc consts -- 1.6002 9.9370 5.5895 IR Inten -- 7.2705 29.6283 125.7656 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.07 0.46 0.01 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.07 -0.46 0.01 0.00 0.00 0.00 3 6 -0.09 0.00 0.02 0.03 0.00 0.01 0.04 0.00 -0.07 4 1 0.01 0.00 0.00 -0.52 -0.04 -0.05 0.00 0.00 0.00 5 1 0.01 0.00 0.00 -0.52 0.04 -0.05 0.00 0.00 0.00 6 1 0.65 0.00 0.27 0.04 0.00 0.00 -0.33 0.00 0.92 7 1 0.45 0.00 -0.54 0.07 0.00 -0.03 -0.12 0.00 -0.13 8 8 -0.01 0.01 0.00 -0.03 -0.04 -0.01 0.00 0.00 0.00 9 8 -0.01 -0.01 0.00 -0.03 0.04 -0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 3115.4822 3300.7527 3326.1314 Red. masses -- 1.0977 1.0885 1.1130 Frc consts -- 6.2774 6.9874 7.2549 IR Inten -- 50.2957 1.4516 1.6053 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.04 0.00 -0.04 0.05 0.00 2 6 0.00 0.00 0.00 0.04 0.04 0.00 -0.05 -0.05 0.00 3 6 -0.06 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.00 0.00 0.52 -0.48 0.03 0.51 -0.48 0.03 5 1 0.01 0.00 0.00 -0.52 -0.48 -0.03 0.51 0.48 0.03 6 1 -0.06 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.01 7 1 0.72 0.00 0.67 0.00 0.00 0.00 -0.01 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 201.60379 210.82365 397.25561 X -0.00103 0.99999 -0.00425 Y 1.00000 0.00103 0.00001 Z -0.00001 0.00425 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42962 0.41084 0.21803 Rotational constants (GHZ): 8.95192 8.56043 4.54302 Zero-point vibrational energy 180803.0 (Joules/Mol) 43.21296 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 219.12 733.24 1029.56 1042.72 1122.81 (Kelvin) 1273.92 1358.05 1451.47 1472.98 1612.94 1679.27 1734.46 1756.12 1892.80 2110.18 2255.09 2450.11 4279.26 4482.48 4749.04 4785.56 Zero-point correction= 0.068864 (Hartree/Particle) Thermal correction to Energy= 0.073115 Thermal correction to Enthalpy= 0.074059 Thermal correction to Gibbs Free Energy= 0.041835 Sum of electronic and zero-point Energies= -267.041615 Sum of electronic and thermal Energies= -267.037364 Sum of electronic and thermal Enthalpies= -267.036420 Sum of electronic and thermal Free Energies= -267.068645 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.880 14.242 67.822 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.338 Vibrational 44.103 8.281 4.744 Vibration 1 0.619 1.900 2.643 Vibration 2 0.865 1.229 0.634 Q Log10(Q) Ln(Q) Total Bot 0.572139D-19 -19.242498 -44.307489 Total V=0 0.270883D+13 12.432782 28.627539 Vib (Bot) 0.511996D-31 -31.290734 -72.049577 Vib (Bot) 1 0.133054D+01 0.124027 0.285583 Vib (Bot) 2 0.319729D+00 -0.495218 -1.140282 Vib (V=0) 0.242408D+01 0.384546 0.885451 Vib (V=0) 1 0.192138D+01 0.283614 0.653045 Vib (V=0) 2 0.109349D+01 0.038814 0.089371 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465147D+05 4.667590 10.747524 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074934 -0.000071691 -0.000007565 2 6 0.000092724 0.000117663 0.000015044 3 6 -0.000049326 -0.000058899 0.000013594 4 1 0.000011746 0.000000671 -0.000007793 5 1 -0.000018834 -0.000028093 0.000004104 6 1 0.000017520 0.000012401 -0.000016802 7 1 0.000015982 -0.000007569 0.000002438 8 8 0.000053338 0.000045409 0.000016141 9 8 -0.000048216 -0.000009892 -0.000019160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117663 RMS 0.000043010 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062188 RMS 0.000019665 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 --- 0.00280 0.01130 0.02190 0.03492 0.08372 Eigenvalues --- 0.09253 0.10351 0.10680 0.11507 0.12082 Eigenvalues --- 0.20761 0.26508 0.26672 0.29228 0.32180 Eigenvalues --- 0.34984 0.37901 0.38480 0.38963 0.42461 Eigenvalues --- 0.58860 Angle between quadratic step and forces= 51.64 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013916 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51342 0.00006 0.00000 0.00012 0.00012 2.51355 R2 2.03791 -0.00001 0.00000 -0.00003 -0.00003 2.03787 R3 2.62543 0.00002 0.00000 0.00017 0.00017 2.62560 R4 2.03788 -0.00001 0.00000 0.00000 0.00000 2.03787 R5 2.62586 -0.00005 0.00000 -0.00026 -0.00026 2.62560 R6 2.08606 0.00002 0.00000 0.00009 0.00009 2.08616 R7 2.06616 0.00001 0.00000 0.00004 0.00004 2.06620 R8 2.69881 -0.00004 0.00000 -0.00031 -0.00031 2.69849 R9 2.69834 0.00002 0.00000 0.00016 0.00016 2.69849 A1 2.31337 0.00002 0.00000 0.00021 0.00021 2.31358 A2 1.92825 -0.00003 0.00000 -0.00019 -0.00019 1.92806 A3 2.04063 0.00001 0.00000 -0.00001 -0.00001 2.04062 A4 2.31400 -0.00003 0.00000 -0.00042 -0.00042 2.31358 A5 1.92795 0.00000 0.00000 0.00011 0.00011 1.92806 A6 2.04032 0.00003 0.00000 0.00030 0.00030 2.04062 A7 1.93595 -0.00001 0.00000 -0.00012 -0.00012 1.93583 A8 1.90998 0.00001 0.00000 0.00021 0.00021 1.91019 A9 1.91035 -0.00001 0.00000 -0.00016 -0.00016 1.91019 A10 1.91591 -0.00001 0.00000 0.00003 0.00003 1.91594 A11 1.91591 0.00001 0.00000 0.00003 0.00003 1.91594 A12 1.87471 0.00001 0.00000 0.00001 0.00001 1.87472 A13 1.81615 0.00001 0.00000 0.00006 0.00006 1.81621 A14 1.81625 0.00001 0.00000 -0.00004 -0.00004 1.81621 D1 -0.00057 0.00001 0.00000 0.00057 0.00057 0.00000 D2 3.09249 0.00000 0.00000 0.00032 0.00032 3.09281 D3 -3.09317 0.00000 0.00000 0.00036 0.00036 -3.09281 D4 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D5 -0.19820 0.00000 0.00000 -0.00018 -0.00018 -0.19838 D6 2.98387 0.00000 0.00000 -0.00037 -0.00037 2.98351 D7 0.19840 0.00000 0.00000 -0.00002 -0.00002 0.19838 D8 -2.98325 -0.00001 0.00000 -0.00025 -0.00025 -2.98351 D9 -1.75531 0.00000 0.00000 0.00024 0.00024 -1.75507 D10 2.39938 0.00001 0.00000 0.00024 0.00024 2.39962 D11 0.31705 0.00000 0.00000 0.00017 0.00017 0.31723 D12 1.75501 0.00001 0.00000 0.00006 0.00006 1.75507 D13 -2.39945 0.00000 0.00000 -0.00017 -0.00017 -2.39962 D14 -0.31712 0.00000 0.00000 -0.00011 -0.00011 -0.31723 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000444 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-4.832006D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.33 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.0784 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3893 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3895 -DE/DX = 0.0 ! ! R6 R(3,6) 1.1039 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0934 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4281 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,4) 132.5464 -DE/DX = 0.0 ! ! A2 A(2,1,8) 110.4808 -DE/DX = 0.0 ! ! A3 A(4,1,8) 116.9196 -DE/DX = 0.0 ! ! A4 A(1,2,5) 132.5826 -DE/DX = 0.0 ! ! A5 A(1,2,9) 110.4635 -DE/DX = 0.0 ! ! A6 A(5,2,9) 116.9017 -DE/DX = 0.0 ! ! A7 A(6,3,7) 110.9217 -DE/DX = 0.0 ! ! A8 A(6,3,8) 109.4336 -DE/DX = 0.0 ! ! A9 A(6,3,9) 109.4549 -DE/DX = 0.0 ! ! A10 A(7,3,8) 109.7735 -DE/DX = 0.0 ! ! A11 A(7,3,9) 109.7735 -DE/DX = 0.0 ! ! A12 A(8,3,9) 107.413 -DE/DX = 0.0 ! ! A13 A(1,8,3) 104.0575 -DE/DX = 0.0 ! ! A14 A(2,9,3) 104.0632 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -0.0329 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 177.1867 -DE/DX = 0.0 ! ! D3 D(8,1,2,5) -177.2256 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0061 -DE/DX = 0.0 ! ! D5 D(2,1,8,3) -11.3559 -DE/DX = 0.0 ! ! D6 D(4,1,8,3) 170.9633 -DE/DX = 0.0 ! ! D7 D(1,2,9,3) 11.3676 -DE/DX = 0.0 ! ! D8 D(5,2,9,3) -170.9278 -DE/DX = 0.0 ! ! D9 D(6,3,8,1) -100.5721 -DE/DX = 0.0 ! ! D10 D(7,3,8,1) 137.4746 -DE/DX = 0.0 ! ! D11 D(9,3,8,1) 18.1659 -DE/DX = 0.0 ! ! D12 D(6,3,9,2) 100.5546 -DE/DX = 0.0 ! ! D13 D(7,3,9,2) -137.4784 -DE/DX = 0.0 ! ! D14 D(8,3,9,2) -18.1696 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RB3LYP|6-31G(d)|C3H4O2|MW4015|19-N ov-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,1.2561367235,0.4047168259,-0.162 1620509|C,1.2483389898,1.7303427799,-0.0540932425|C,3.3701815104,1.073 6401951,-0.031603413|H,0.4712495883,-0.3192197372,-0.3133105813|H,0.45 54212155,2.4605031207,-0.0870985737|H,3.8337855301,1.1575694654,-1.029 9109782|H,4.1330425155,1.014320569,0.7494012198|O,2.5428214571,-0.0896 295488,0.0118048879|O,2.5296578398,2.2046645101,0.1990383419||Version= EM64W-G09RevD.01|State=1-A|HF=-267.1104791|RMSD=1.374e-009|RMSF=4.301e -005|ZeroPoint=0.0688642|Thermal=0.0731149|Dipole=-0.2235041,0.0123304 ,-0.1668472|DipoleDeriv=0.5569021,-0.346896,0.0758082,-0.3159566,0.272 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02,-0.00944009,0.02675028,0.34465968,-0.01916629,-0.00917304,0.0106108 8,-0.02907833,-0.02778691,-0.03836200,0.01153822,-0.02885108,-0.085133 74,-0.00045351,-0.00044412,0.00873639,0.00103883,0.00065715,-0.0013172 3,0.02470155,-0.02392180,0.00433207,-0.00876948,0.01413436,0.01331971, 0.00312388,0.00062752,-0.00065439,0.01706514,0.07475793,0.08846832||0. 00007493,0.00007169,0.00000757,-0.00009272,-0.00011766,-0.00001504,0.0 0004933,0.00005890,-0.00001359,-0.00001175,-0.00000067,0.00000779,0.00 001883,0.00002809,-0.00000410,-0.00001752,-0.00001240,0.00001680,-0.00 001598,0.00000757,-0.00000244,-0.00005334,-0.00004541,-0.00001614,0.00 004822,0.00000989,0.00001916|||@ OUR LITTLE SYSTEMS HAVE THEIR DAY, THEY HAVE THEIR DAY AND CEASE TO BE. THEY ARE BUT BROKEN LIGHTS OF THEE, AND THOU, OH LORD, ART MORE THAN THEY. ------------------- LET KNOWLEDGE GROW FROM MORE TO MORE, BUT MORE OF REVERENCE IN US DWELL. THAT MIND AND SOUL, ACCORDING WELL, MAY MAKE ONE MUSIC AS BEFORE..... ------------------- LORD TENNYSON 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 Sun Nov 19 16:49:42 2017.