Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5620. 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 06-Feb-2018 ****************************************** %chk=H:\Y3T1\Computational - Transition State\Exercise 2\13-dioxole_DFT_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.15115 0. 0.1482 H 2.0915 0. -0.52741 H 1.4675 0. 1.27622 C -0.98774 0.66431 0.078 H -1.78165 1.39395 0.156 C -0.98774 -0.66431 0.078 H -1.78165 -1.39395 0.156 O 0.30939 1.15695 -0.1482 O 0.30939 -1.15695 -0.1482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1579 estimate D2E/DX2 ! ! R2 R(1,3) 1.1715 estimate D2E/DX2 ! ! R3 R(1,8) 1.4611 estimate D2E/DX2 ! ! R4 R(1,9) 1.4611 estimate D2E/DX2 ! ! R5 R(4,5) 1.0811 estimate D2E/DX2 ! ! R6 R(4,6) 1.3286 estimate D2E/DX2 ! ! R7 R(4,8) 1.4058 estimate D2E/DX2 ! ! R8 R(6,7) 1.0811 estimate D2E/DX2 ! ! R9 R(6,9) 1.4058 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.0298 estimate D2E/DX2 ! ! A2 A(2,1,8) 110.4565 estimate D2E/DX2 ! ! A3 A(2,1,9) 110.4565 estimate D2E/DX2 ! ! A4 A(3,1,8) 110.5414 estimate D2E/DX2 ! ! A5 A(3,1,9) 110.5415 estimate D2E/DX2 ! ! A6 A(8,1,9) 104.7102 estimate D2E/DX2 ! ! A7 A(5,4,6) 132.4476 estimate D2E/DX2 ! ! A8 A(5,4,8) 116.9154 estimate D2E/DX2 ! ! A9 A(6,4,8) 110.5131 estimate D2E/DX2 ! ! A10 A(4,6,7) 132.4475 estimate D2E/DX2 ! ! A11 A(4,6,9) 110.5131 estimate D2E/DX2 ! ! A12 A(7,6,9) 116.9154 estimate D2E/DX2 ! ! A13 A(1,8,4) 102.7933 estimate D2E/DX2 ! ! A14 A(1,9,6) 102.7934 estimate D2E/DX2 ! ! D1 D(2,1,8,4) 146.947 estimate D2E/DX2 ! ! D2 D(3,1,8,4) -91.037 estimate D2E/DX2 ! ! D3 D(9,1,8,4) 28.0268 estimate D2E/DX2 ! ! D4 D(2,1,9,6) -146.9469 estimate D2E/DX2 ! ! D5 D(3,1,9,6) 91.037 estimate D2E/DX2 ! ! D6 D(8,1,9,6) -28.0268 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,9) 175.7191 estimate D2E/DX2 ! ! D9 D(8,4,6,7) -175.7191 estimate D2E/DX2 ! ! D10 D(8,4,6,9) 0.0 estimate D2E/DX2 ! ! D11 D(5,4,8,1) 165.698 estimate D2E/DX2 ! ! D12 D(6,4,8,1) -17.8436 estimate D2E/DX2 ! ! D13 D(4,6,9,1) 17.8435 estimate D2E/DX2 ! ! D14 D(7,6,9,1) -165.6981 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 1.151145 0.000000 0.148203 2 1 0 2.091504 0.000000 -0.527410 3 1 0 1.467495 0.000001 1.276222 4 6 0 -0.987739 0.664305 0.078000 5 1 0 -1.781650 1.393950 0.156000 6 6 0 -0.987738 -0.664306 0.078000 7 1 0 -1.781649 -1.393952 0.156000 8 8 0 0.309393 1.156945 -0.148202 9 8 0 0.309394 -1.156945 -0.148201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.157898 0.000000 3 H 1.171539 1.908527 0.000000 4 C 2.240771 3.207734 2.811620 0.000000 5 H 3.247221 4.172705 3.708765 1.081092 0.000000 6 C 2.240770 3.207734 2.811620 1.328611 2.207442 7 H 3.247221 4.172705 3.708765 2.207442 2.787902 8 O 1.461138 2.158296 2.169955 1.405850 2.126305 9 O 1.461137 2.158295 2.169955 2.247370 3.312411 6 7 8 9 6 C 0.000000 7 H 1.081093 0.000000 8 O 2.247370 3.312412 0.000000 9 O 1.405849 2.126305 2.313890 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 -1.149249 -0.000001 0.149982 2 1 0 -2.098526 -0.000002 -0.513041 3 1 0 -1.450540 -0.000002 1.282116 4 6 0 0.988511 -0.664304 0.051286 5 1 0 1.783391 -1.393948 0.118701 6 6 0 0.988509 0.664307 0.051286 7 1 0 1.783388 1.393954 0.118700 8 8 0 -0.311519 -1.156946 -0.157612 9 8 0 -0.311523 1.156944 -0.157612 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6479467 8.3687539 4.4841164 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.171764925528 -0.000002487317 0.283424576543 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.171764925528 -0.000002487317 0.283424576543 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.171764925528 -0.000002487317 0.283424576543 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.171764925528 -0.000002487317 0.283424576543 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -3.965639715090 -0.000004715393 -0.969507900830 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -3.965639715090 -0.000004715393 -0.969507900830 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 -2.741123816322 -0.000004297528 2.422847845016 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 -2.741123816322 -0.000004297528 2.422847845016 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 1.868014864000 -1.255352921160 0.096916370543 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 C4 Shell 10 SP 3 bf 21 - 24 1.868014864000 -1.255352921160 0.096916370543 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 C4 Shell 11 SP 1 bf 25 - 28 1.868014864000 -1.255352921160 0.096916370543 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 1.868014864000 -1.255352921160 0.096916370543 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 3.370121454312 -2.634180565514 0.224312106805 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 3.370121454312 -2.634180565514 0.224312106805 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 1.868010399769 1.255358005976 0.096915617218 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 16 SP 3 bf 38 - 41 1.868010399769 1.255358005976 0.096915617218 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 17 SP 1 bf 42 - 45 1.868010399769 1.255358005976 0.096915617218 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 1.868010399769 1.255358005976 0.096915617218 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 3.370114162168 2.634190699805 0.224310498402 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 3.370114162168 2.634190699805 0.224310498402 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -0.588686457961 -2.186310244957 -0.297844150403 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 -0.588686457961 -2.186310244957 -0.297844150403 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 -0.588686457961 -2.186310244957 -0.297844150403 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -0.588686457961 -2.186310244957 -0.297844150403 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -0.588692806353 2.186308156662 -0.297843591499 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 -0.588692806353 2.186308156662 -0.297843591499 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 -0.588692806353 2.186308156662 -0.297843591499 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -0.588692806353 2.186308156662 -0.297843591499 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 175.2521315153 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= 2.28D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.102602967 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0101 ********************************************************************** 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 -- -19.17939 -19.17938 -10.30984 -10.23756 -10.23665 Alpha occ. eigenvalues -- -1.09533 -1.00331 -0.76278 -0.64595 -0.60396 Alpha occ. eigenvalues -- -0.53389 -0.49273 -0.44794 -0.43656 -0.38743 Alpha occ. eigenvalues -- -0.36970 -0.34808 -0.32596 -0.20460 Alpha virt. eigenvalues -- 0.03124 0.10244 0.10531 0.12260 0.12997 Alpha virt. eigenvalues -- 0.14613 0.15996 0.18346 0.31299 0.38773 Alpha virt. eigenvalues -- 0.48175 0.51676 0.53356 0.53609 0.57593 Alpha virt. eigenvalues -- 0.60413 0.62443 0.66849 0.71875 0.77341 Alpha virt. eigenvalues -- 0.80920 0.82730 0.86809 0.87777 0.94960 Alpha virt. eigenvalues -- 1.00826 1.03695 1.05291 1.06547 1.16577 Alpha virt. eigenvalues -- 1.20350 1.25217 1.38496 1.42222 1.50591 Alpha virt. eigenvalues -- 1.52682 1.56738 1.67178 1.71597 1.80837 Alpha virt. eigenvalues -- 1.89469 1.90693 1.91680 1.94487 2.03282 Alpha virt. eigenvalues -- 2.10996 2.16205 2.23475 2.27241 2.36560 Alpha virt. eigenvalues -- 2.37909 2.48976 2.52856 2.64131 2.71495 Alpha virt. eigenvalues -- 2.71939 2.84636 2.88773 3.08914 3.84933 Alpha virt. eigenvalues -- 4.01738 4.13786 4.27158 4.33094 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17939 -19.17938 -10.30984 -10.23756 -10.23665 1 1 C 1S 0.00000 0.00003 0.99313 0.00000 0.00000 2 2S 0.00000 0.00026 0.04784 -0.00044 0.00000 3 2PX 0.00000 0.00023 0.00095 0.00009 0.00000 4 2PY 0.00038 0.00000 0.00000 0.00000 -0.00001 5 2PZ 0.00000 -0.00013 -0.00022 -0.00012 0.00000 6 3S -0.00003 -0.00267 -0.01292 0.00224 0.00000 7 3PX -0.00001 -0.00063 -0.00089 0.00187 0.00000 8 3PY -0.00104 0.00001 0.00000 0.00000 0.00011 9 3PZ 0.00001 0.00048 -0.00038 0.00041 0.00000 10 4XX 0.00000 0.00023 -0.00858 0.00022 0.00000 11 4YY 0.00000 0.00041 -0.00860 0.00002 0.00000 12 4ZZ 0.00000 0.00010 -0.00868 -0.00010 0.00000 13 4XY 0.00023 0.00000 0.00000 0.00000 -0.00009 14 4XZ 0.00000 -0.00007 -0.00002 -0.00009 0.00000 15 4YZ -0.00010 0.00000 0.00000 0.00000 -0.00004 16 2 H 1S 0.00000 0.00018 -0.00018 0.00006 0.00000 17 2S 0.00000 0.00017 0.00199 0.00046 0.00000 18 3 H 1S 0.00000 0.00013 -0.00003 -0.00026 0.00000 19 2S 0.00000 -0.00002 0.00253 -0.00006 0.00000 20 4 C 1S -0.00001 0.00000 -0.00009 0.70180 0.70217 21 2S -0.00014 0.00021 -0.00033 0.03422 0.03492 22 2PX 0.00028 -0.00021 -0.00004 -0.00073 -0.00071 23 2PY 0.00007 -0.00013 -0.00013 -0.00039 0.00013 24 2PZ 0.00005 -0.00005 -0.00001 -0.00005 -0.00009 25 3S 0.00165 -0.00112 0.00056 -0.00477 -0.01162 26 3PX -0.00153 0.00042 -0.00104 0.00030 -0.00005 27 3PY -0.00017 0.00046 0.00070 0.00005 -0.00280 28 3PZ -0.00024 0.00014 0.00002 -0.00005 0.00004 29 4XX -0.00013 0.00008 0.00017 -0.00654 -0.00621 30 4YY -0.00014 -0.00002 -0.00001 -0.00657 -0.00627 31 4ZZ -0.00004 0.00000 -0.00012 -0.00692 -0.00677 32 4XY -0.00004 0.00011 -0.00002 0.00001 -0.00006 33 4XZ -0.00002 0.00000 -0.00002 0.00007 0.00008 34 4YZ -0.00001 0.00002 0.00001 -0.00002 0.00002 35 5 H 1S 0.00001 0.00011 0.00007 -0.00044 -0.00031 36 2S 0.00025 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0.00000 -0.00043 -0.00413 80 4ZZ 0.00000 0.00000 0.00000 -0.00037 -0.00603 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 0.53527 72 2PY 0.00000 0.66834 73 2PZ 0.00000 0.00000 0.81048 74 3S 0.00000 0.00000 0.00000 0.74599 75 3PX 0.14133 0.00000 0.00000 0.00000 0.15102 76 3PY 0.00000 0.21547 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.28844 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00123 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01121 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00894 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 0.27799 77 3PZ 0.00000 0.41330 78 4XX 0.00000 0.00000 0.00094 79 4YY 0.00000 0.00000 -0.00008 0.00284 80 4ZZ 0.00000 0.00000 0.00001 -0.00009 0.00087 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 0.00155 82 4XZ 0.00000 0.00062 83 4YZ 0.00000 0.00000 0.00141 Gross orbital populations: 1 1 1 C 1S 1.99199 2 2S 0.70554 3 2PX 0.65580 4 2PY 0.51192 5 2PZ 0.73361 6 3S 0.52171 7 3PX 0.20610 8 3PY 0.10759 9 3PZ 0.31003 10 4XX 0.00813 11 4YY 0.00216 12 4ZZ 0.00792 13 4XY 0.02193 14 4XZ 0.01523 15 4YZ 0.01095 16 2 H 1S 0.51434 17 2S 0.32359 18 3 H 1S 0.51453 19 2S 0.35668 20 4 C 1S 1.99167 21 2S 0.70857 22 2PX 0.62227 23 2PY 0.77026 24 2PZ 0.63768 25 3S 0.45424 26 3PX 0.12429 27 3PY 0.16290 28 3PZ 0.43049 29 4XX 0.01281 30 4YY 0.00874 31 4ZZ -0.02580 32 4XY 0.02001 33 4XZ 0.00840 34 4YZ 0.00873 35 5 H 1S 0.52577 36 2S 0.30779 37 6 C 1S 1.99167 38 2S 0.70857 39 2PX 0.62227 40 2PY 0.77026 41 2PZ 0.63768 42 3S 0.45424 43 3PX 0.12428 44 3PY 0.16290 45 3PZ 0.43049 46 4XX 0.01281 47 4YY 0.00874 48 4ZZ -0.02580 49 4XY 0.02001 50 4XZ 0.00840 51 4YZ 0.00873 52 7 H 1S 0.52577 53 2S 0.30779 54 8 O 1S 1.99246 55 2S 0.90639 56 2PX 0.80888 57 2PY 0.96247 58 2PZ 1.11532 59 3S 1.01011 60 3PX 0.41127 61 3PY 0.56708 62 3PZ 0.68275 63 4XX 0.01014 64 4YY -0.00054 65 4ZZ -0.01413 66 4XY 0.01014 67 4XZ 0.00478 68 4YZ 0.00419 69 9 O 1S 1.99246 70 2S 0.90639 71 2PX 0.80888 72 2PY 0.96247 73 2PZ 1.11532 74 3S 1.01011 75 3PX 0.41127 76 3PY 0.56708 77 3PZ 0.68275 78 4XX 0.01014 79 4YY -0.00054 80 4ZZ -0.01413 81 4XY 0.01014 82 4XZ 0.00478 83 4YZ 0.00419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.713380 0.361276 0.332871 -0.057623 0.005860 -0.057623 2 H 0.361276 0.576368 -0.054853 0.003971 -0.000156 0.003971 3 H 0.332871 -0.054853 0.676763 0.007530 0.000051 0.007530 4 C -0.057623 0.003971 0.007530 4.835824 0.371602 0.616872 5 H 0.005860 -0.000156 0.000051 0.371602 0.528734 -0.041974 6 C -0.057623 0.003971 0.007530 0.616872 -0.041974 4.835824 7 H 0.005860 -0.000156 0.000051 -0.041974 0.000966 0.371601 8 O 0.253306 -0.026247 -0.049362 0.244375 -0.034088 -0.045328 9 O 0.253306 -0.026247 -0.049362 -0.045328 0.002562 0.244375 7 8 9 1 C 0.005860 0.253306 0.253306 2 H -0.000156 -0.026247 -0.026247 3 H 0.000051 -0.049362 -0.049362 4 C -0.041974 0.244375 -0.045328 5 H 0.000966 -0.034088 0.002562 6 C 0.371601 -0.045328 0.244375 7 H 0.528734 0.002562 -0.034088 8 O 0.002562 8.172187 -0.046083 9 O -0.034088 -0.046083 8.172186 Mulliken charges: 1 1 C 0.189388 2 H 0.162074 3 H 0.128783 4 C 0.064753 5 H 0.166445 6 C 0.064753 7 H 0.166445 8 O -0.471321 9 O -0.471321 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.480246 4 C 0.231198 6 C 0.231198 8 O -0.471321 9 O -0.471321 Electronic spatial extent (au): = 301.9921 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5906 Y= 0.0000 Z= 0.6768 Tot= 0.8983 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6892 YY= -31.0600 ZZ= -29.8122 XY= 0.0000 XZ= 0.0482 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1646 YY= -3.2062 ZZ= -1.9584 XY= 0.0000 XZ= 0.0482 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5372 YYY= 0.0000 ZZZ= -1.1838 XYY= 6.6426 XXY= 0.0000 XXZ= -0.3913 XZZ= -2.9746 YZZ= 0.0000 YYZ= 0.4926 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -165.0100 YYYY= -156.5665 ZZZZ= -38.4977 XXXY= 0.0000 XXXZ= 4.5946 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.4588 ZZZY= 0.0000 XXYY= -47.7779 XXZZ= -37.8721 YYZZ= -33.1338 XXYZ= 0.0000 YYXZ= 0.2314 ZZXY= 0.0000 N-N= 1.752521315153D+02 E-N=-9.753035552585D+02 KE= 2.644440795053D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.179388 29.028281 2 O -19.179385 29.028666 3 O -10.309837 15.893021 4 O -10.237562 15.874297 5 O -10.236651 15.887988 6 O -1.095326 2.284758 7 O -1.003309 2.784551 8 O -0.762779 1.772776 9 O -0.645947 1.906820 10 O -0.603955 1.727044 11 O -0.533889 1.310168 12 O -0.492729 1.315791 13 O -0.447935 1.665738 14 O -0.436563 1.653106 15 O -0.387426 2.041222 16 O -0.369698 2.368560 17 O -0.348078 1.349763 18 O -0.325961 2.398446 19 O -0.204597 1.931046 20 V 0.031238 1.638168 21 V 0.102436 1.125128 22 V 0.105307 1.912482 23 V 0.122601 1.935172 24 V 0.129969 1.257153 25 V 0.146126 1.437436 26 V 0.159964 1.426941 27 V 0.183459 2.491274 28 V 0.312990 1.997052 29 V 0.387728 2.194263 30 V 0.481750 1.776020 31 V 0.516762 2.218140 32 V 0.533565 2.566750 33 V 0.536089 2.192315 34 V 0.575934 1.784525 35 V 0.604133 2.502323 36 V 0.624433 2.184421 37 V 0.668493 2.001573 38 V 0.718748 2.189226 39 V 0.773410 2.603247 40 V 0.809203 2.499864 41 V 0.827297 2.798495 42 V 0.868088 2.446709 43 V 0.877772 2.656053 44 V 0.949599 3.159006 45 V 1.008255 2.517743 46 V 1.036947 2.462242 47 V 1.052909 2.993267 48 V 1.065467 2.893107 49 V 1.165768 2.721220 50 V 1.203497 2.647267 51 V 1.252172 3.153929 52 V 1.384964 2.492860 53 V 1.422224 2.696596 54 V 1.505913 2.755211 55 V 1.526818 2.874721 56 V 1.567381 2.704348 57 V 1.671777 2.799045 58 V 1.715972 2.801275 59 V 1.808369 3.137123 60 V 1.894689 3.639132 61 V 1.906932 3.310100 62 V 1.916799 3.957873 63 V 1.944874 3.536366 64 V 2.032824 3.496726 65 V 2.109956 3.515814 66 V 2.162049 3.905638 67 V 2.234748 3.511034 68 V 2.272411 3.576540 69 V 2.365600 3.636043 70 V 2.379085 3.671474 71 V 2.489760 3.729018 72 V 2.528561 4.269527 73 V 2.641315 4.109741 74 V 2.714946 4.421797 75 V 2.719386 4.848817 76 V 2.846362 4.637417 77 V 2.887731 4.658624 78 V 3.089137 4.725125 79 V 3.849325 10.507903 80 V 4.017375 10.984830 81 V 4.137864 10.188287 82 V 4.271582 10.138987 83 V 4.330942 9.984771 Total kinetic energy from orbitals= 2.644440795053D+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 0.007719804 0.000000255 -0.004467966 2 1 -0.032377540 0.000000015 0.019660790 3 1 -0.012522006 -0.000000056 -0.032970702 4 6 0.008917746 0.005080182 -0.003246454 5 1 0.001608441 -0.000906899 -0.000054497 6 6 0.008916990 -0.005080513 -0.003246280 7 1 0.001608809 0.000907202 -0.000054508 8 8 0.008063889 -0.017311845 0.012189876 9 8 0.008063868 0.017311661 0.012189742 ------------------------------------------------------------------- Cartesian Forces: Max 0.032970702 RMS 0.012207268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037766325 RMS 0.010801316 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 --- 0.01323 0.02190 0.02488 0.02788 0.07754 Eigenvalues --- 0.09931 0.11271 0.11543 0.15957 0.15972 Eigenvalues --- 0.21918 0.22986 0.26865 0.28013 0.34669 Eigenvalues --- 0.35443 0.35863 0.35863 0.41697 0.44158 Eigenvalues --- 0.56775 RFO step: Lambda=-1.44083712D-02 EMin= 1.32279650D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04484584 RMS(Int)= 0.00077709 Iteration 2 RMS(Cart)= 0.00061451 RMS(Int)= 0.00030022 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00030022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.18811 -0.03777 0.00000 -0.12822 -0.12822 2.05989 R2 2.21389 -0.03513 0.00000 -0.12410 -0.12410 2.08979 R3 2.76115 -0.02343 0.00000 -0.06303 -0.06296 2.69819 R4 2.76115 -0.02343 0.00000 -0.06303 -0.06296 2.69819 R5 2.04297 -0.00180 0.00000 -0.00482 -0.00482 2.03815 R6 2.51071 0.00065 0.00000 0.00248 0.00239 2.51310 R7 2.65667 -0.01148 0.00000 -0.02423 -0.02427 2.63240 R8 2.04297 -0.00180 0.00000 -0.00482 -0.00482 2.03815 R9 2.65667 -0.01148 0.00000 -0.02423 -0.02427 2.63240 A1 1.92038 0.00339 0.00000 0.01925 0.01909 1.93948 A2 1.92783 -0.00324 0.00000 -0.00774 -0.00770 1.92012 A3 1.92783 -0.00324 0.00000 -0.00774 -0.00770 1.92012 A4 1.92931 -0.00440 0.00000 -0.02803 -0.02789 1.90142 A5 1.92931 -0.00440 0.00000 -0.02803 -0.02789 1.90142 A6 1.82754 0.01202 0.00000 0.05261 0.05259 1.88012 A7 2.31165 0.00151 0.00000 0.00288 0.00312 2.31477 A8 2.04056 0.00049 0.00000 -0.00241 -0.00216 2.03840 A9 1.92882 -0.00189 0.00000 0.00068 0.00002 1.92883 A10 2.31165 0.00151 0.00000 0.00288 0.00312 2.31477 A11 1.92882 -0.00189 0.00000 0.00068 0.00002 1.92883 A12 2.04056 0.00049 0.00000 -0.00241 -0.00216 2.03840 A13 1.79408 -0.00316 0.00000 -0.00751 -0.00812 1.78597 A14 1.79408 -0.00316 0.00000 -0.00751 -0.00812 1.78597 D1 2.56471 0.00025 0.00000 -0.03816 -0.03826 2.52645 D2 -1.58889 -0.00061 0.00000 -0.03797 -0.03781 -1.62671 D3 0.48916 -0.00115 0.00000 -0.05515 -0.05576 0.43340 D4 -2.56471 -0.00025 0.00000 0.03816 0.03826 -2.52645 D5 1.58889 0.00061 0.00000 0.03797 0.03781 1.62671 D6 -0.48916 0.00115 0.00000 0.05515 0.05576 -0.43340 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.06688 0.00172 0.00000 0.01966 0.01946 3.08634 D9 -3.06688 -0.00172 0.00000 -0.01966 -0.01946 -3.08634 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.89198 0.00193 0.00000 0.02776 0.02754 2.91951 D12 -0.31143 0.00343 0.00000 0.04425 0.04381 -0.26762 D13 0.31143 -0.00343 0.00000 -0.04425 -0.04381 0.26762 D14 -2.89198 -0.00193 0.00000 -0.02775 -0.02753 -2.91951 Item Value Threshold Converged? Maximum Force 0.037766 0.000450 NO RMS Force 0.010801 0.000300 NO Maximum Displacement 0.166084 0.001800 NO RMS Displacement 0.045030 0.001200 NO Predicted change in Energy=-7.668060D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.130714 0.000000 0.145078 2 1 0 2.003616 0.000000 -0.507793 3 1 0 1.429407 0.000001 1.209845 4 6 0 -0.962503 0.664937 0.075875 5 1 0 -1.752956 1.395343 0.146206 6 6 0 -0.962503 -0.664938 0.075876 7 1 0 -1.752954 -1.395345 0.146207 8 8 0 0.328666 1.153100 -0.111341 9 8 0 0.328667 -1.153100 -0.111341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090045 0.000000 3 H 1.105869 1.811076 0.000000 4 C 2.197382 3.095266 2.729334 0.000000 5 H 3.203519 4.060360 3.633971 1.078543 0.000000 6 C 2.197382 3.095266 2.729334 1.329875 2.207832 7 H 3.203519 4.060360 3.633971 2.207832 2.790688 8 O 1.427821 2.071779 2.070460 1.393009 2.111436 9 O 1.427820 2.071779 2.070460 2.237729 3.300613 6 7 8 9 6 C 0.000000 7 H 1.078543 0.000000 8 O 2.237729 3.300614 0.000000 9 O 1.393008 2.111436 2.306201 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 -1.118486 0.000000 0.129504 2 1 0 -1.997523 0.000001 -0.515083 3 1 0 -1.407097 0.000000 1.197048 4 6 0 0.973983 -0.664938 0.040509 5 1 0 1.765064 -1.395345 0.103362 6 6 0 0.973983 0.664937 0.040509 7 1 0 1.765065 1.395344 0.103362 8 8 0 -0.318900 -1.153100 -0.134489 9 8 0 -0.318899 1.153100 -0.134489 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0455324 8.4779851 4.5776480 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 177.7926472778 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= 2.23D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 2\13-dioxole_DFT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000922 0.000001 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110148788 A.U. after 11 cycles NFock= 11 Conv=0.95D-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 0.003593094 0.000000146 0.001373210 2 1 0.000316654 -0.000000019 -0.001383520 3 1 0.000058854 -0.000000020 -0.000657723 4 6 -0.000097549 0.003419292 -0.000683376 5 1 -0.000478525 -0.000396656 -0.000183835 6 6 -0.000097737 -0.003419158 -0.000683376 7 1 -0.000478521 0.000396631 -0.000183834 8 8 -0.001408214 -0.004780140 0.001201245 9 8 -0.001408057 0.004779923 0.001201209 ------------------------------------------------------------------- Cartesian Forces: Max 0.004780140 RMS 0.001875485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003660368 RMS 0.001270556 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= -7.55D-03 DEPred=-7.67D-03 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 5.0454D-01 7.5944D-01 Trust test= 9.84D-01 RLast= 2.53D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01252 0.02174 0.02484 0.02786 0.07487 Eigenvalues --- 0.09812 0.11609 0.11914 0.15976 0.15987 Eigenvalues --- 0.22066 0.23020 0.27103 0.30052 0.34055 Eigenvalues --- 0.35608 0.35863 0.35870 0.41828 0.44051 Eigenvalues --- 0.56770 RFO step: Lambda=-4.06853349D-04 EMin= 1.25193249D-02 Quartic linear search produced a step of -0.00429. Iteration 1 RMS(Cart)= 0.02005316 RMS(Int)= 0.00027507 Iteration 2 RMS(Cart)= 0.00031134 RMS(Int)= 0.00009647 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05989 0.00108 0.00055 0.00127 0.00182 2.06171 R2 2.08979 -0.00062 0.00053 -0.00477 -0.00424 2.08555 R3 2.69819 -0.00100 0.00027 -0.00329 -0.00303 2.69516 R4 2.69819 -0.00100 0.00027 -0.00329 -0.00303 2.69516 R5 2.03815 0.00007 0.00002 0.00010 0.00012 2.03827 R6 2.51310 0.00078 -0.00001 0.00085 0.00086 2.51396 R7 2.63240 -0.00037 0.00010 -0.00153 -0.00142 2.63098 R8 2.03815 0.00007 0.00002 0.00010 0.00012 2.03827 R9 2.63240 -0.00037 0.00010 -0.00153 -0.00142 2.63098 A1 1.93948 0.00028 -0.00008 0.00585 0.00576 1.94524 A2 1.92012 0.00083 0.00003 -0.00156 -0.00154 1.91858 A3 1.92012 0.00083 0.00003 -0.00156 -0.00154 1.91858 A4 1.90142 0.00080 0.00012 0.00387 0.00409 1.90551 A5 1.90142 0.00080 0.00012 0.00387 0.00409 1.90551 A6 1.88012 -0.00366 -0.00023 -0.01088 -0.01137 1.86875 A7 2.31477 0.00019 -0.00001 -0.00147 -0.00143 2.31334 A8 2.03840 0.00141 0.00001 0.00592 0.00598 2.04438 A9 1.92883 -0.00162 0.00000 -0.00455 -0.00464 1.92419 A10 2.31477 0.00019 -0.00001 -0.00147 -0.00143 2.31334 A11 1.92883 -0.00162 0.00000 -0.00455 -0.00464 1.92419 A12 2.03840 0.00141 0.00001 0.00592 0.00598 2.04438 A13 1.78597 0.00355 0.00003 0.02002 0.01985 1.80582 A14 1.78597 0.00355 0.00003 0.02002 0.01985 1.80582 D1 2.52645 -0.00135 0.00016 -0.04758 -0.04741 2.47903 D2 -1.62671 0.00004 0.00016 -0.03883 -0.03860 -1.66531 D3 0.43340 -0.00063 0.00024 -0.03821 -0.03789 0.39550 D4 -2.52645 0.00135 -0.00016 0.04758 0.04741 -2.47903 D5 1.62671 -0.00004 -0.00016 0.03883 0.03860 1.66531 D6 -0.43340 0.00063 -0.00024 0.03821 0.03789 -0.39550 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.08634 -0.00030 -0.00008 -0.00201 -0.00200 3.08434 D9 -3.08634 0.00030 0.00008 0.00201 0.00200 -3.08434 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.91951 0.00012 -0.00012 0.02292 0.02292 2.94243 D12 -0.26762 -0.00015 -0.00019 0.02106 0.02107 -0.24655 D13 0.26762 0.00015 0.00019 -0.02106 -0.02107 0.24655 D14 -2.91951 -0.00012 0.00012 -0.02292 -0.02292 -2.94243 Item Value Threshold Converged? Maximum Force 0.003660 0.000450 NO RMS Force 0.001271 0.000300 NO Maximum Displacement 0.067631 0.001800 NO RMS Displacement 0.019965 0.001200 NO Predicted change in Energy=-2.049022D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.140103 0.000000 0.153198 2 1 0 1.992922 0.000000 -0.527245 3 1 0 1.465196 0.000001 1.207857 4 6 0 -0.969103 0.665163 0.075349 5 1 0 -1.761987 1.394479 0.128500 6 6 0 -0.969103 -0.665165 0.075349 7 1 0 -1.761986 -1.394481 0.128501 8 8 0 0.327056 1.147004 -0.086449 9 8 0 0.327057 -1.147004 -0.086448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091010 0.000000 3 H 1.103625 1.813580 0.000000 4 C 2.212974 3.095021 2.766013 0.000000 5 H 3.219831 4.058808 3.677539 1.078606 0.000000 6 C 2.212974 3.095021 2.766013 1.330328 2.207628 7 H 3.219830 4.058807 3.677539 2.207628 2.788960 8 O 1.426216 2.070031 2.070315 1.392256 2.114604 9 O 1.426216 2.070031 2.070315 2.233867 3.296884 6 7 8 9 6 C 0.000000 7 H 1.078606 0.000000 8 O 2.233867 3.296884 0.000000 9 O 1.392256 2.114604 2.294007 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 -1.130038 0.000000 0.117967 2 1 0 -1.983475 -0.000001 -0.561701 3 1 0 -1.454172 0.000000 1.172920 4 6 0 0.979097 -0.665164 0.038201 5 1 0 1.772029 -1.394479 0.090632 6 6 0 0.979097 0.665164 0.038201 7 1 0 1.772028 1.394480 0.090632 8 8 0 -0.317209 -1.147004 -0.122419 9 8 0 -0.317210 1.147004 -0.122418 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9655439 8.5632596 4.5693851 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 177.8020722777 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: "H:\Y3T1\Computational - Transition State\Exercise 2\13-dioxole_DFT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.002047 0.000000 Ang= 0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110379951 A.U. after 10 cycles NFock= 10 Conv=0.60D-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 -0.001854383 0.000000067 -0.000124151 2 1 0.000507711 0.000000001 -0.000527066 3 1 0.000912990 -0.000000003 0.000405033 4 6 0.001194295 0.000734903 -0.000439217 5 1 0.000202943 0.000049350 -0.000087403 6 6 0.001194191 -0.000734869 -0.000439199 7 1 0.000202946 -0.000049368 -0.000087400 8 8 -0.001180355 0.000539099 0.000649714 9 8 -0.001180337 -0.000539179 0.000649689 ------------------------------------------------------------------- Cartesian Forces: Max 0.001854383 RMS 0.000710248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001356766 RMS 0.000459574 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.31D-04 DEPred=-2.05D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 8.4853D-01 3.4788D-01 Trust test= 1.13D+00 RLast= 1.16D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.02156 0.02485 0.02785 0.07504 Eigenvalues --- 0.10243 0.11525 0.11840 0.15974 0.16157 Eigenvalues --- 0.22136 0.27100 0.28702 0.29844 0.34835 Eigenvalues --- 0.35636 0.35863 0.35943 0.41897 0.45832 Eigenvalues --- 0.56838 RFO step: Lambda=-1.09457210D-04 EMin= 7.66194074D-03 Quartic linear search produced a step of 0.18090. Iteration 1 RMS(Cart)= 0.01779643 RMS(Int)= 0.00024765 Iteration 2 RMS(Cart)= 0.00026780 RMS(Int)= 0.00009595 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06171 0.00073 0.00033 0.00309 0.00342 2.06513 R2 2.08555 0.00066 -0.00077 0.00245 0.00168 2.08723 R3 2.69516 0.00028 -0.00055 0.00097 0.00038 2.69554 R4 2.69516 0.00028 -0.00055 0.00097 0.00038 2.69554 R5 2.03827 -0.00012 0.00002 -0.00039 -0.00037 2.03790 R6 2.51396 0.00080 0.00015 0.00137 0.00156 2.51552 R7 2.63098 -0.00136 -0.00026 -0.00384 -0.00408 2.62690 R8 2.03827 -0.00012 0.00002 -0.00039 -0.00037 2.03790 R9 2.63098 -0.00136 -0.00026 -0.00384 -0.00408 2.62690 A1 1.94524 -0.00032 0.00104 -0.00456 -0.00352 1.94172 A2 1.91858 -0.00018 -0.00028 -0.00346 -0.00368 1.91491 A3 1.91858 -0.00018 -0.00028 -0.00346 -0.00368 1.91491 A4 1.90551 0.00010 0.00074 0.00303 0.00383 1.90934 A5 1.90551 0.00010 0.00074 0.00303 0.00383 1.90934 A6 1.86875 0.00052 -0.00206 0.00591 0.00355 1.87231 A7 2.31334 0.00004 -0.00026 -0.00008 -0.00028 2.31306 A8 2.04438 -0.00033 0.00108 -0.00228 -0.00114 2.04324 A9 1.92419 0.00029 -0.00084 0.00250 0.00154 1.92573 A10 2.31334 0.00004 -0.00026 -0.00008 -0.00028 2.31306 A11 1.92419 0.00029 -0.00084 0.00250 0.00154 1.92573 A12 2.04438 -0.00033 0.00108 -0.00228 -0.00114 2.04324 A13 1.80582 -0.00050 0.00359 0.00234 0.00564 1.81146 A14 1.80582 -0.00050 0.00359 0.00234 0.00564 1.81146 D1 2.47903 -0.00018 -0.00858 -0.03409 -0.04270 2.43633 D2 -1.66531 -0.00063 -0.00698 -0.04000 -0.04696 -1.71226 D3 0.39550 -0.00017 -0.00685 -0.03149 -0.03833 0.35717 D4 -2.47903 0.00018 0.00858 0.03409 0.04270 -2.43633 D5 1.66531 0.00063 0.00698 0.04000 0.04696 1.71226 D6 -0.39550 0.00017 0.00686 0.03149 0.03833 -0.35717 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.08434 0.00002 -0.00036 0.00298 0.00265 3.08699 D9 -3.08434 -0.00002 0.00036 -0.00298 -0.00265 -3.08699 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.94243 0.00014 0.00415 0.01724 0.02143 2.96386 D12 -0.24655 0.00016 0.00381 0.01976 0.02364 -0.22291 D13 0.24655 -0.00016 -0.00381 -0.01976 -0.02364 0.22291 D14 -2.94243 -0.00014 -0.00415 -0.01724 -0.02143 -2.96386 Item Value Threshold Converged? Maximum Force 0.001357 0.000450 NO RMS Force 0.000460 0.000300 NO Maximum Displacement 0.060031 0.001800 NO RMS Displacement 0.017777 0.001200 NO Predicted change in Energy=-5.958571D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.140677 0.000000 0.159850 2 1 0 1.976960 0.000000 -0.543633 3 1 0 1.496963 0.000001 1.205324 4 6 0 -0.971614 0.665577 0.073270 5 1 0 -1.765350 1.394541 0.112840 6 6 0 -0.971614 -0.665578 0.073271 7 1 0 -1.765349 -1.394543 0.112840 8 8 0 0.324741 1.148672 -0.062575 9 8 0 0.324741 -1.148672 -0.062575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092820 0.000000 3 H 1.104516 1.813628 0.000000 4 C 2.216363 3.085069 2.796142 0.000000 5 H 3.223655 4.047294 3.712270 1.078411 0.000000 6 C 2.216363 3.085069 2.796142 1.331156 2.208093 7 H 3.223655 4.047294 3.712270 2.208094 2.789085 8 O 1.426420 2.068983 2.073914 1.390097 2.111800 9 O 1.426420 2.068983 2.073914 2.233941 3.296542 6 7 8 9 6 C 0.000000 7 H 1.078411 0.000000 8 O 2.233941 3.296542 0.000000 9 O 1.390097 2.111801 2.297345 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 -1.132973 0.000000 0.106087 2 1 0 -1.964027 0.000000 -0.603565 3 1 0 -1.496985 0.000000 1.148896 4 6 0 0.979901 -0.665578 0.035141 5 1 0 1.773322 -1.394542 0.080583 6 6 0 0.979901 0.665578 0.035141 7 1 0 1.773322 1.394542 0.080583 8 8 0 -0.315413 -1.148672 -0.110294 9 8 0 -0.315413 1.148672 -0.110294 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9648937 8.5632638 4.5579972 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 177.7676774405 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: "H:\Y3T1\Computational - Transition State\Exercise 2\13-dioxole_DFT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.001871 0.000000 Ang= 0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110456645 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000182935 -0.000000006 -0.000570938 2 1 0.000224242 0.000000002 0.000305911 3 1 0.000247649 0.000000002 -0.000190406 4 6 0.000155758 -0.000872554 -0.000184951 5 1 0.000076670 0.000089254 -0.000004552 6 6 0.000155758 0.000872548 -0.000184964 7 1 0.000076678 -0.000089251 -0.000004554 8 8 -0.000559840 0.000689769 0.000417223 9 8 -0.000559849 -0.000689762 0.000417233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000872554 RMS 0.000394162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000550531 RMS 0.000220093 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.67D-05 DEPred=-5.96D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 8.4853D-01 3.4530D-01 Trust test= 1.29D+00 RLast= 1.15D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00463 0.02147 0.02487 0.02785 0.07997 Eigenvalues --- 0.10219 0.11559 0.11877 0.15977 0.16165 Eigenvalues --- 0.22206 0.27093 0.28489 0.30768 0.35698 Eigenvalues --- 0.35863 0.35891 0.36616 0.41988 0.45718 Eigenvalues --- 0.58652 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.14599419D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45774 -0.45774 Iteration 1 RMS(Cart)= 0.01139166 RMS(Int)= 0.00012556 Iteration 2 RMS(Cart)= 0.00011177 RMS(Int)= 0.00008578 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06513 -0.00003 0.00157 -0.00069 0.00087 2.06600 R2 2.08723 -0.00010 0.00077 -0.00143 -0.00066 2.08657 R3 2.69554 0.00052 0.00018 0.00195 0.00209 2.69763 R4 2.69554 0.00052 0.00018 0.00195 0.00209 2.69763 R5 2.03790 0.00000 -0.00017 0.00013 -0.00004 2.03786 R6 2.51552 -0.00055 0.00072 -0.00188 -0.00112 2.51440 R7 2.62690 -0.00015 -0.00187 0.00026 -0.00160 2.62531 R8 2.03790 0.00000 -0.00017 0.00013 -0.00004 2.03786 R9 2.62690 -0.00015 -0.00187 0.00026 -0.00160 2.62531 A1 1.94172 -0.00034 -0.00161 -0.00365 -0.00527 1.93645 A2 1.91491 0.00025 -0.00168 0.00358 0.00195 1.91686 A3 1.91491 0.00025 -0.00168 0.00358 0.00195 1.91686 A4 1.90934 -0.00003 0.00175 -0.00171 0.00010 1.90944 A5 1.90934 -0.00003 0.00175 -0.00171 0.00010 1.90944 A6 1.87231 -0.00008 0.00163 0.00003 0.00139 1.87370 A7 2.31306 -0.00001 -0.00013 0.00009 0.00002 2.31308 A8 2.04324 -0.00026 -0.00052 -0.00097 -0.00144 2.04179 A9 1.92573 0.00028 0.00070 0.00099 0.00159 1.92732 A10 2.31306 -0.00001 -0.00013 0.00009 0.00002 2.31308 A11 1.92573 0.00028 0.00070 0.00099 0.00159 1.92732 A12 2.04324 -0.00026 -0.00052 -0.00097 -0.00144 2.04179 A13 1.81146 -0.00018 0.00258 0.00168 0.00400 1.81546 A14 1.81146 -0.00018 0.00258 0.00168 0.00400 1.81546 D1 2.43633 0.00011 -0.01955 -0.00606 -0.02564 2.41069 D2 -1.71226 -0.00017 -0.02149 -0.00940 -0.03086 -1.74312 D3 0.35717 -0.00028 -0.01755 -0.01235 -0.02989 0.32728 D4 -2.43633 -0.00011 0.01955 0.00606 0.02564 -2.41069 D5 1.71226 0.00017 0.02149 0.00940 0.03086 1.74312 D6 -0.35717 0.00028 0.01755 0.01235 0.02989 -0.32728 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.08699 0.00007 0.00121 0.00282 0.00406 3.09105 D9 -3.08699 -0.00007 -0.00121 -0.00282 -0.00406 -3.09105 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.96386 0.00007 0.00981 0.00506 0.01491 2.97876 D12 -0.22291 0.00013 0.01082 0.00742 0.01829 -0.20462 D13 0.22291 -0.00013 -0.01082 -0.00742 -0.01829 0.20462 D14 -2.96386 -0.00007 -0.00981 -0.00507 -0.01491 -2.97876 Item Value Threshold Converged? Maximum Force 0.000551 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.038036 0.001800 NO RMS Displacement 0.011373 0.001200 NO Predicted change in Energy=-1.793178D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.142117 0.000000 0.162335 2 1 0 1.969693 0.000000 -0.552077 3 1 0 1.517090 0.000001 1.200882 4 6 0 -0.973963 0.665280 0.071529 5 1 0 -1.768025 1.394244 0.103180 6 6 0 -0.973963 -0.665281 0.071530 7 1 0 -1.768024 -1.394246 0.103181 8 8 0 0.322614 1.150152 -0.045974 9 8 0 0.322615 -1.150153 -0.045974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093282 0.000000 3 H 1.104167 1.810447 0.000000 4 C 2.220054 3.081654 2.814850 0.000000 5 H 3.227436 4.042748 3.733744 1.078390 0.000000 6 C 2.220054 3.081654 2.814851 1.330561 2.207528 7 H 3.227436 4.042748 3.733744 2.207528 2.788491 8 O 1.427526 2.071680 2.074675 1.389252 2.110118 9 O 1.427526 2.071680 2.074675 2.233991 3.296510 6 7 8 9 6 C 0.000000 7 H 1.078390 0.000000 8 O 2.233991 3.296510 0.000000 9 O 1.389252 2.110118 2.300305 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 -1.136114 0.000000 0.096701 2 1 0 -1.954648 0.000000 -0.628053 3 1 0 -1.524106 0.000000 1.130455 4 6 0 0.980941 -0.665280 0.032490 5 1 0 1.774541 -1.394245 0.074115 6 6 0 0.980941 0.665280 0.032490 7 1 0 1.774541 1.394245 0.074115 8 8 0 -0.314058 -1.150153 -0.101295 9 8 0 -0.314058 1.150153 -0.101295 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9552933 8.5637219 4.5473759 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 177.7016718628 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: "H:\Y3T1\Computational - Transition State\Exercise 2\13-dioxole_DFT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001144 0.000000 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110477177 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086358 -0.000000009 0.000242417 2 1 -0.000092632 0.000000002 -0.000042744 3 1 0.000084236 -0.000000002 -0.000061862 4 6 -0.000109180 -0.000551961 -0.000027505 5 1 0.000046072 0.000060918 0.000000955 6 6 -0.000109161 0.000551959 -0.000027492 7 1 0.000046066 -0.000060925 0.000000957 8 8 0.000110482 0.000394750 -0.000042361 9 8 0.000110476 -0.000394731 -0.000042365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000551961 RMS 0.000199400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000277372 RMS 0.000096872 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 1 2 3 4 5 DE= -2.05D-05 DEPred=-1.79D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 7.90D-02 DXNew= 8.4853D-01 2.3712D-01 Trust test= 1.14D+00 RLast= 7.90D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00352 0.02141 0.02485 0.02784 0.08332 Eigenvalues --- 0.10116 0.11577 0.11903 0.15980 0.16069 Eigenvalues --- 0.22255 0.27074 0.28258 0.31481 0.34392 Eigenvalues --- 0.35741 0.35863 0.35933 0.42054 0.46151 Eigenvalues --- 0.59050 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-7.58014707D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07387 0.03820 -0.11207 Iteration 1 RMS(Cart)= 0.00324343 RMS(Int)= 0.00003040 Iteration 2 RMS(Cart)= 0.00000900 RMS(Int)= 0.00002934 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06600 -0.00004 0.00045 -0.00034 0.00011 2.06612 R2 2.08657 -0.00003 0.00014 -0.00035 -0.00021 2.08636 R3 2.69763 0.00013 0.00020 0.00045 0.00064 2.69827 R4 2.69763 0.00013 0.00020 0.00045 0.00064 2.69827 R5 2.03786 0.00001 -0.00004 0.00007 0.00002 2.03788 R6 2.51440 -0.00028 0.00009 -0.00073 -0.00063 2.51377 R7 2.62531 0.00013 -0.00058 0.00062 0.00005 2.62536 R8 2.03786 0.00001 -0.00004 0.00007 0.00002 2.03788 R9 2.62531 0.00013 -0.00058 0.00062 0.00005 2.62536 A1 1.93645 0.00000 -0.00078 0.00008 -0.00071 1.93574 A2 1.91686 -0.00009 -0.00027 -0.00066 -0.00090 1.91596 A3 1.91686 -0.00009 -0.00027 -0.00066 -0.00090 1.91596 A4 1.90944 0.00003 0.00044 0.00047 0.00092 1.91036 A5 1.90944 0.00003 0.00044 0.00047 0.00092 1.91036 A6 1.87370 0.00013 0.00050 0.00032 0.00074 1.87444 A7 2.31308 0.00002 -0.00003 0.00024 0.00023 2.31331 A8 2.04179 -0.00014 -0.00023 -0.00054 -0.00076 2.04104 A9 1.92732 0.00012 0.00029 0.00031 0.00057 1.92789 A10 2.31308 0.00002 -0.00003 0.00024 0.00023 2.31332 A11 1.92732 0.00012 0.00029 0.00031 0.00057 1.92789 A12 2.04179 -0.00014 -0.00023 -0.00054 -0.00076 2.04104 A13 1.81546 -0.00019 0.00093 -0.00039 0.00045 1.81591 A14 1.81546 -0.00019 0.00093 -0.00039 0.00045 1.81591 D1 2.41069 -0.00006 -0.00668 -0.00143 -0.00812 2.40258 D2 -1.74312 -0.00010 -0.00754 -0.00145 -0.00898 -1.75210 D3 0.32728 0.00003 -0.00650 -0.00045 -0.00696 0.32033 D4 -2.41069 0.00006 0.00668 0.00143 0.00812 -2.40258 D5 1.74312 0.00010 0.00754 0.00145 0.00898 1.75210 D6 -0.32728 -0.00003 0.00650 0.00045 0.00696 -0.32033 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.09105 0.00000 0.00060 0.00050 0.00110 3.09215 D9 -3.09105 0.00000 -0.00060 -0.00050 -0.00110 -3.09215 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.97876 -0.00001 0.00350 -0.00013 0.00338 2.98214 D12 -0.20462 -0.00001 0.00400 0.00030 0.00431 -0.20030 D13 0.20462 0.00001 -0.00400 -0.00030 -0.00431 0.20030 D14 -2.97876 0.00001 -0.00350 0.00013 -0.00338 -2.98214 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.011078 0.001800 NO RMS Displacement 0.003243 0.001200 NO Predicted change in Energy=-1.730105D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.142256 0.000000 0.163752 2 1 0 1.966403 0.000000 -0.554704 3 1 0 1.522953 0.000001 1.200096 4 6 0 -0.974502 0.665114 0.070937 5 1 0 -1.768484 1.394270 0.100476 6 6 0 -0.974502 -0.665115 0.070937 7 1 0 -1.768483 -1.394271 0.100477 8 8 0 0.322257 1.150735 -0.041680 9 8 0 0.322258 -1.150736 -0.041679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093342 0.000000 3 H 1.104056 1.809964 0.000000 4 C 2.220734 3.079404 2.820400 0.000000 5 H 3.228065 4.040128 3.739881 1.078401 0.000000 6 C 2.220734 3.079404 2.820400 1.330229 2.207339 7 H 3.228065 4.040128 3.739881 2.207339 2.788541 8 O 1.427863 2.071377 2.075540 1.389279 2.109672 9 O 1.427863 2.071377 2.075540 2.234184 3.296735 6 7 8 9 6 C 0.000000 7 H 1.078401 0.000000 8 O 2.234184 3.296735 0.000000 9 O 1.389279 2.109672 2.301471 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 -1.136659 0.000000 0.094679 2 1 0 -1.950545 0.000000 -0.635380 3 1 0 -1.531998 0.000000 1.125526 4 6 0 0.981202 -0.665114 0.031861 5 1 0 1.774686 -1.394270 0.072645 6 6 0 0.981202 0.665114 0.031861 7 1 0 1.774686 1.394271 0.072645 8 8 0 -0.313831 -1.150735 -0.099115 9 8 0 -0.313832 1.150735 -0.099115 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9536767 8.5613803 4.5445331 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 177.6778249000 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: "H:\Y3T1\Computational - Transition State\Exercise 2\13-dioxole_DFT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000342 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110478966 A.U. after 8 cycles NFock= 8 Conv=0.74D-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 0.000063508 0.000000014 -0.000033658 2 1 -0.000003636 -0.000000003 -0.000010829 3 1 -0.000047775 -0.000000003 -0.000024668 4 6 -0.000106529 -0.000152702 -0.000010533 5 1 0.000018995 0.000020307 0.000003661 6 6 -0.000106573 0.000152734 -0.000010537 7 1 0.000018985 -0.000020325 0.000003659 8 8 0.000081487 0.000104050 0.000041452 9 8 0.000081538 -0.000104073 0.000041453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152734 RMS 0.000066030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104171 RMS 0.000033267 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 1 2 3 4 5 6 DE= -1.79D-06 DEPred=-1.73D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-02 DXNew= 8.4853D-01 6.4363D-02 Trust test= 1.03D+00 RLast= 2.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00300 0.02140 0.02473 0.02785 0.09351 Eigenvalues --- 0.10236 0.11584 0.11910 0.15724 0.15981 Eigenvalues --- 0.22266 0.26320 0.27086 0.30425 0.33947 Eigenvalues --- 0.35752 0.35863 0.35925 0.42070 0.47218 Eigenvalues --- 0.58613 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.82182615D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16842 -0.09072 -0.09915 0.02145 Iteration 1 RMS(Cart)= 0.00114339 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06612 0.00000 0.00001 0.00012 0.00013 2.06625 R2 2.08636 -0.00004 -0.00012 -0.00005 -0.00018 2.08619 R3 2.69827 0.00003 0.00026 -0.00004 0.00022 2.69849 R4 2.69827 0.00003 0.00026 -0.00004 0.00022 2.69849 R5 2.03788 0.00000 0.00001 -0.00001 0.00000 2.03788 R6 2.51377 -0.00007 -0.00023 0.00002 -0.00021 2.51356 R7 2.62536 0.00010 -0.00003 0.00021 0.00019 2.62554 R8 2.03788 0.00000 0.00001 -0.00001 0.00000 2.03788 R9 2.62536 0.00010 -0.00003 0.00021 0.00019 2.62554 A1 1.93574 0.00002 -0.00045 0.00047 0.00002 1.93576 A2 1.91596 0.00001 0.00008 -0.00005 0.00003 1.91598 A3 1.91596 0.00001 0.00008 -0.00005 0.00003 1.91598 A4 1.91036 -0.00003 0.00008 -0.00028 -0.00019 1.91016 A5 1.91036 -0.00003 0.00008 -0.00028 -0.00019 1.91016 A6 1.87444 0.00003 0.00016 0.00017 0.00032 1.87476 A7 2.31331 0.00002 0.00005 0.00013 0.00018 2.31349 A8 2.04104 -0.00004 -0.00021 -0.00013 -0.00035 2.04069 A9 1.92789 0.00002 0.00019 0.00001 0.00019 1.92808 A10 2.31332 0.00002 0.00005 0.00013 0.00018 2.31349 A11 1.92789 0.00002 0.00019 0.00001 0.00019 1.92808 A12 2.04104 -0.00004 -0.00021 -0.00013 -0.00035 2.04069 A13 1.81591 -0.00002 0.00027 0.00001 0.00027 1.81618 A14 1.81591 -0.00002 0.00027 0.00001 0.00027 1.81618 D1 2.40258 0.00000 -0.00244 -0.00051 -0.00295 2.39963 D2 -1.75210 0.00001 -0.00290 -0.00013 -0.00303 -1.75514 D3 0.32033 -0.00003 -0.00267 -0.00051 -0.00318 0.31714 D4 -2.40258 0.00000 0.00244 0.00051 0.00295 -2.39963 D5 1.75210 -0.00001 0.00290 0.00013 0.00303 1.75514 D6 -0.32033 0.00003 0.00267 0.00051 0.00319 -0.31714 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.09215 0.00001 0.00044 0.00024 0.00068 3.09283 D9 -3.09215 -0.00001 -0.00044 -0.00024 -0.00068 -3.09283 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.98214 0.00001 0.00127 0.00013 0.00140 2.98355 D12 -0.20030 0.00002 0.00164 0.00034 0.00198 -0.19832 D13 0.20030 -0.00002 -0.00164 -0.00034 -0.00198 0.19832 D14 -2.98214 -0.00001 -0.00127 -0.00013 -0.00140 -2.98355 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.003322 0.001800 NO RMS Displacement 0.001143 0.001200 YES Predicted change in Energy=-1.849506D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.142420 0.000000 0.164032 2 1 0 1.965495 0.000000 -0.555756 3 1 0 1.524684 0.000001 1.199700 4 6 0 -0.974759 0.665059 0.070694 5 1 0 -1.768635 1.394356 0.099545 6 6 0 -0.974758 -0.665060 0.070694 7 1 0 -1.768634 -1.394358 0.099545 8 8 0 0.322171 1.150967 -0.039922 9 8 0 0.322172 -1.150968 -0.039921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093411 0.000000 3 H 1.103963 1.809956 0.000000 4 C 2.221139 3.078934 2.822087 0.000000 5 H 3.228409 4.039477 3.741727 1.078400 0.000000 6 C 2.221139 3.078934 2.822087 1.330120 2.207322 7 H 3.228409 4.039477 3.741727 2.207322 2.788715 8 O 1.427981 2.071551 2.075434 1.389377 2.109539 9 O 1.427981 2.071551 2.075434 2.234327 3.296907 6 7 8 9 6 C 0.000000 7 H 1.078400 0.000000 8 O 2.234327 3.296907 0.000000 9 O 1.389377 2.109540 2.301935 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 -1.136945 0.000000 0.093729 2 1 0 -1.949351 0.000000 -0.638081 3 1 0 -1.534392 0.000000 1.123666 4 6 0 0.981377 -0.665060 0.031523 5 1 0 1.774743 -1.394357 0.072041 6 6 0 0.981377 0.665060 0.031523 7 1 0 1.774742 1.394358 0.072041 8 8 0 -0.313787 -1.150967 -0.098145 9 8 0 -0.313787 1.150967 -0.098145 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9523079 8.5604746 4.5431423 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 177.6646168528 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: "H:\Y3T1\Computational - Transition State\Exercise 2\13-dioxole_DFT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000102 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110479147 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034102 -0.000000043 0.000015293 2 1 -0.000017218 0.000000011 0.000004127 3 1 -0.000004295 0.000000013 -0.000008022 4 6 -0.000025695 -0.000015624 0.000002432 5 1 0.000005564 0.000003895 -0.000000743 6 6 -0.000025629 0.000015555 0.000002433 7 1 0.000005589 -0.000003863 -0.000000744 8 8 0.000013833 -0.000000461 -0.000007389 9 8 0.000013749 0.000000516 -0.000007387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034102 RMS 0.000012460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020354 RMS 0.000007167 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 1 2 3 4 5 6 7 DE= -1.81D-07 DEPred=-1.85D-07 R= 9.81D-01 Trust test= 9.81D-01 RLast= 8.35D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00276 0.02139 0.02471 0.02785 0.09887 Eigenvalues --- 0.10265 0.11586 0.11913 0.15165 0.15982 Eigenvalues --- 0.22271 0.26550 0.27077 0.29758 0.34080 Eigenvalues --- 0.35756 0.35863 0.35923 0.42076 0.46509 Eigenvalues --- 0.58058 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.03301 -0.00108 -0.03870 0.00412 0.00264 Iteration 1 RMS(Cart)= 0.00006501 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06625 -0.00002 -0.00001 -0.00005 -0.00005 2.06619 R2 2.08619 -0.00001 -0.00001 -0.00003 -0.00004 2.08615 R3 2.69849 0.00000 0.00001 0.00000 0.00001 2.69850 R4 2.69849 0.00000 0.00001 0.00000 0.00001 2.69850 R5 2.03788 0.00000 0.00000 -0.00001 -0.00001 2.03787 R6 2.51356 -0.00001 -0.00002 0.00001 -0.00002 2.51354 R7 2.62554 0.00002 0.00003 0.00002 0.00004 2.62559 R8 2.03788 0.00000 0.00000 -0.00001 -0.00001 2.03787 R9 2.62554 0.00002 0.00003 0.00002 0.00004 2.62559 A1 1.93576 0.00000 0.00002 0.00003 0.00005 1.93581 A2 1.91598 0.00000 -0.00003 -0.00001 -0.00004 1.91594 A3 1.91598 0.00000 -0.00003 -0.00001 -0.00004 1.91594 A4 1.91016 0.00000 0.00001 0.00002 0.00003 1.91020 A5 1.91016 0.00000 0.00001 0.00002 0.00003 1.91020 A6 1.87476 -0.00001 0.00002 -0.00005 -0.00003 1.87473 A7 2.31349 0.00001 0.00001 0.00005 0.00006 2.31355 A8 2.04069 0.00000 -0.00002 -0.00003 -0.00005 2.04064 A9 1.92808 0.00000 0.00001 -0.00002 -0.00001 1.92807 A10 2.31349 0.00001 0.00001 0.00005 0.00006 2.31355 A11 1.92808 0.00000 0.00001 -0.00002 -0.00001 1.92807 A12 2.04069 0.00000 -0.00002 -0.00003 -0.00005 2.04064 A13 1.81618 0.00001 -0.00002 0.00006 0.00004 1.81622 A14 1.81618 0.00001 -0.00002 0.00006 0.00004 1.81622 D1 2.39963 -0.00001 -0.00007 -0.00011 -0.00018 2.39945 D2 -1.75514 0.00000 -0.00005 -0.00007 -0.00012 -1.75526 D3 0.31714 0.00000 -0.00002 -0.00006 -0.00008 0.31706 D4 -2.39963 0.00001 0.00007 0.00011 0.00018 -2.39945 D5 1.75514 0.00000 0.00005 0.00007 0.00012 1.75526 D6 -0.31714 0.00000 0.00002 0.00006 0.00008 -0.31706 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.09283 0.00000 0.00002 -0.00002 0.00000 3.09283 D9 -3.09283 0.00000 -0.00002 0.00002 0.00000 -3.09283 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.98355 0.00000 0.00000 0.00005 0.00004 2.98359 D12 -0.19832 0.00000 0.00002 0.00003 0.00005 -0.19828 D13 0.19832 0.00000 -0.00002 -0.00003 -0.00005 0.19828 D14 -2.98355 0.00000 0.00000 -0.00005 -0.00004 -2.98359 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000199 0.001800 YES RMS Displacement 0.000065 0.001200 YES Predicted change in Energy=-3.482309D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0934 -DE/DX = 0.0 ! ! R2 R(1,3) 1.104 -DE/DX = 0.0 ! ! R3 R(1,8) 1.428 -DE/DX = 0.0 ! ! R4 R(1,9) 1.428 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0784 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3301 -DE/DX = 0.0 ! ! R7 R(4,8) 1.3894 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0784 -DE/DX = 0.0 ! ! R9 R(6,9) 1.3894 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.911 -DE/DX = 0.0 ! ! A2 A(2,1,8) 109.7777 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.7776 -DE/DX = 0.0 ! ! A4 A(3,1,8) 109.4443 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.4443 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.4158 -DE/DX = 0.0 ! ! A7 A(5,4,6) 132.5534 -DE/DX = 0.0 ! ! A8 A(5,4,8) 116.923 -DE/DX = 0.0 ! ! A9 A(6,4,8) 110.4708 -DE/DX = 0.0 ! ! A10 A(4,6,7) 132.5534 -DE/DX = 0.0 ! ! A11 A(4,6,9) 110.4708 -DE/DX = 0.0 ! ! A12 A(7,6,9) 116.923 -DE/DX = 0.0 ! ! A13 A(1,8,4) 104.0597 -DE/DX = 0.0 ! ! A14 A(1,9,6) 104.0597 -DE/DX = 0.0 ! ! D1 D(2,1,8,4) 137.4886 -DE/DX = 0.0 ! ! D2 D(3,1,8,4) -100.5619 -DE/DX = 0.0 ! ! D3 D(9,1,8,4) 18.1708 -DE/DX = 0.0 ! ! D4 D(2,1,9,6) -137.4886 -DE/DX = 0.0 ! ! D5 D(3,1,9,6) 100.5619 -DE/DX = 0.0 ! ! D6 D(8,1,9,6) -18.1708 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,9) 177.2063 -DE/DX = 0.0 ! ! D9 D(8,4,6,7) -177.2063 -DE/DX = 0.0 ! ! D10 D(8,4,6,9) 0.0 -DE/DX = 0.0 ! ! D11 D(5,4,8,1) 170.9447 -DE/DX = 0.0 ! ! D12 D(6,4,8,1) -11.3632 -DE/DX = 0.0 ! ! D13 D(4,6,9,1) 11.3632 -DE/DX = 0.0 ! ! D14 D(7,6,9,1) -170.9447 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.142420 0.000000 0.164032 2 1 0 1.965495 0.000000 -0.555756 3 1 0 1.524684 0.000001 1.199700 4 6 0 -0.974759 0.665059 0.070694 5 1 0 -1.768635 1.394356 0.099545 6 6 0 -0.974758 -0.665060 0.070694 7 1 0 -1.768634 -1.394358 0.099545 8 8 0 0.322171 1.150967 -0.039922 9 8 0 0.322172 -1.150968 -0.039921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093411 0.000000 3 H 1.103963 1.809956 0.000000 4 C 2.221139 3.078934 2.822087 0.000000 5 H 3.228409 4.039477 3.741727 1.078400 0.000000 6 C 2.221139 3.078934 2.822087 1.330120 2.207322 7 H 3.228409 4.039477 3.741727 2.207322 2.788715 8 O 1.427981 2.071551 2.075434 1.389377 2.109539 9 O 1.427981 2.071551 2.075434 2.234327 3.296907 6 7 8 9 6 C 0.000000 7 H 1.078400 0.000000 8 O 2.234327 3.296907 0.000000 9 O 1.389377 2.109540 2.301935 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 -1.136945 0.000000 0.093729 2 1 0 -1.949351 0.000000 -0.638081 3 1 0 -1.534392 0.000000 1.123666 4 6 0 0.981377 -0.665060 0.031523 5 1 0 1.774743 -1.394357 0.072041 6 6 0 0.981377 0.665060 0.031523 7 1 0 1.774742 1.394358 0.072041 8 8 0 -0.313787 -1.150967 -0.098145 9 8 0 -0.313787 1.150967 -0.098145 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9523079 8.5604746 4.5431423 ********************************************************************** 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 -19.17677 -10.29284 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10934 -1.01367 -0.76948 -0.65007 -0.61312 Alpha occ. eigenvalues -- -0.53938 -0.50517 -0.45207 -0.44143 -0.38871 Alpha occ. eigenvalues -- -0.36715 -0.35246 -0.33772 -0.19592 Alpha virt. eigenvalues -- 0.03796 0.11563 0.11924 0.13058 0.14113 Alpha virt. eigenvalues -- 0.16653 0.16678 0.19470 0.32418 0.39148 Alpha virt. eigenvalues -- 0.48287 0.51816 0.53322 0.54520 0.58045 Alpha virt. eigenvalues -- 0.60433 0.62294 0.66865 0.72947 0.80964 Alpha virt. eigenvalues -- 0.82783 0.83253 0.86842 0.89890 0.96008 Alpha virt. eigenvalues -- 1.00702 1.03435 1.05747 1.05965 1.15364 Alpha virt. eigenvalues -- 1.21345 1.28711 1.39390 1.44131 1.45431 Alpha virt. eigenvalues -- 1.51820 1.57128 1.68542 1.71641 1.86120 Alpha virt. eigenvalues -- 1.91128 1.93720 1.97944 1.99313 2.06408 Alpha virt. eigenvalues -- 2.14243 2.18739 2.24268 2.26746 2.37798 Alpha virt. eigenvalues -- 2.42049 2.52269 2.55137 2.68951 2.71582 Alpha virt. eigenvalues -- 2.72854 2.86867 2.90454 3.10265 3.91135 Alpha virt. eigenvalues -- 4.02928 4.14599 4.29393 4.33730 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17677 -19.17677 -10.29284 -10.23517 -10.23427 1 1 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 2 2S 0.00000 0.00036 0.04864 -0.00046 0.00000 3 2PX 0.00000 0.00027 0.00103 0.00016 0.00000 4 2PY 0.00042 0.00000 0.00000 0.00000 0.00001 5 2PZ 0.00000 -0.00009 -0.00016 -0.00008 0.00000 6 3S -0.00001 -0.00281 -0.01356 0.00268 0.00000 7 3PX 0.00000 -0.00076 -0.00058 0.00191 0.00000 8 3PY -0.00119 0.00000 0.00000 0.00000 0.00029 9 3PZ 0.00000 0.00035 -0.00044 0.00030 0.00000 10 4XX 0.00000 0.00017 -0.00871 0.00026 0.00000 11 4YY 0.00000 0.00038 -0.00873 0.00005 0.00000 12 4ZZ 0.00000 0.00004 -0.00882 -0.00011 0.00000 13 4XY 0.00019 0.00000 0.00000 0.00000 -0.00007 14 4XZ 0.00000 -0.00004 0.00000 -0.00008 0.00000 15 4YZ -0.00006 0.00000 0.00000 0.00000 -0.00003 16 2 H 1S 0.00000 0.00017 -0.00019 -0.00001 0.00000 17 2S 0.00000 0.00014 0.00236 0.00035 0.00000 18 3 H 1S 0.00000 0.00013 -0.00007 -0.00024 0.00000 19 2S 0.00000 -0.00001 0.00285 -0.00005 0.00000 20 4 C 1S -0.00001 -0.00001 -0.00010 0.70180 0.70216 21 2S -0.00017 0.00023 -0.00034 0.03426 0.03497 22 2PX 0.00029 -0.00020 -0.00006 -0.00078 -0.00077 23 2PY 0.00008 -0.00014 -0.00015 -0.00042 0.00010 24 2PZ 0.00003 -0.00003 0.00000 -0.00003 -0.00006 25 3S 0.00175 -0.00117 0.00055 -0.00468 -0.01147 26 3PX -0.00162 0.00043 -0.00114 0.00018 -0.00014 27 3PY -0.00015 0.00051 0.00080 0.00011 -0.00280 28 3PZ -0.00015 0.00009 0.00001 -0.00005 0.00001 29 4XX -0.00012 0.00005 0.00018 -0.00652 -0.00617 30 4YY -0.00014 -0.00003 -0.00001 -0.00659 -0.00628 31 4ZZ -0.00003 -0.00001 -0.00012 -0.00696 -0.00680 32 4XY -0.00004 0.00010 -0.00002 0.00002 -0.00004 33 4XZ -0.00001 0.00000 -0.00001 0.00005 0.00006 34 4YZ -0.00001 0.00001 0.00001 -0.00001 0.00001 35 5 H 1S 0.00001 0.00012 0.00008 -0.00043 -0.00031 36 2S 0.00027 0.00011 0.00066 0.00115 0.00121 37 6 C 1S 0.00001 -0.00001 -0.00010 0.70182 -0.70214 38 2S 0.00017 0.00023 -0.00034 0.03426 -0.03497 39 2PX -0.00030 -0.00020 -0.00006 -0.00078 0.00077 40 2PY 0.00008 0.00013 0.00015 0.00042 0.00010 41 2PZ -0.00003 -0.00003 0.00000 -0.00003 0.00006 42 3S -0.00176 -0.00116 0.00055 -0.00468 0.01146 43 3PX 0.00162 0.00042 -0.00114 0.00018 0.00014 44 3PY -0.00015 -0.00050 -0.00080 -0.00011 -0.00280 45 3PZ 0.00015 0.00009 0.00001 -0.00005 -0.00001 46 4XX 0.00012 0.00005 0.00018 -0.00652 0.00617 47 4YY 0.00014 -0.00003 -0.00001 -0.00659 0.00628 48 4ZZ 0.00003 -0.00002 -0.00012 -0.00696 0.00680 49 4XY -0.00004 -0.00010 0.00002 -0.00002 -0.00004 50 4XZ 0.00001 0.00000 -0.00001 0.00005 -0.00006 51 4YZ -0.00001 -0.00001 -0.00001 0.00001 0.00001 52 7 H 1S -0.00001 0.00012 0.00008 -0.00043 0.00031 53 2S -0.00027 0.00012 0.00066 0.00115 -0.00121 54 8 O 1S -0.70032 0.70360 -0.00007 0.00004 -0.00005 55 2S -0.01814 0.01834 0.00000 0.00043 0.00011 56 2PX -0.00022 0.00020 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0.90235 56 2PX 0.81764 57 2PY 0.96236 58 2PZ 1.13058 59 3S 1.00045 60 3PX 0.40389 61 3PY 0.56002 62 3PZ 0.68730 63 4XX 0.01030 64 4YY -0.00009 65 4ZZ -0.01417 66 4XY 0.01075 67 4XZ 0.00485 68 4YZ 0.00407 69 9 O 1S 1.99238 70 2S 0.90235 71 2PX 0.81764 72 2PY 0.96236 73 2PZ 1.13058 74 3S 1.00045 75 3PX 0.40389 76 3PY 0.56002 77 3PZ 0.68730 78 4XX 0.01030 79 4YY -0.00009 80 4ZZ -0.01417 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 4.655127 0.370641 0.352133 -0.060703 0.006379 -0.060703 2 H 0.370641 0.593407 -0.067033 0.004576 -0.000197 0.004576 3 H 0.352133 -0.067033 0.673681 0.007491 -0.000051 0.007491 4 C -0.060703 0.004576 0.007491 4.824597 0.372554 0.629379 5 H 0.006379 -0.000197 -0.000051 0.372554 0.529481 -0.041802 6 C -0.060703 0.004576 0.007491 0.629379 -0.041802 4.824597 7 H 0.006379 -0.000197 -0.000051 -0.041802 0.000925 0.372554 8 O 0.264415 -0.032264 -0.054132 0.249820 -0.034817 -0.046101 9 O 0.264415 -0.032264 -0.054132 -0.046101 0.002674 0.249820 7 8 9 1 C 0.006379 0.264415 0.264415 2 H -0.000197 -0.032264 -0.032264 3 H -0.000051 -0.054132 -0.054132 4 C -0.041802 0.249820 -0.046101 5 H 0.000925 -0.034817 0.002674 6 C 0.372554 -0.046101 0.249820 7 H 0.529481 0.002674 -0.034817 8 O 0.002674 8.165766 -0.042681 9 O -0.034817 -0.042681 8.165766 Mulliken charges: 1 1 C 0.201917 2 H 0.158755 3 H 0.134602 4 C 0.060189 5 H 0.164855 6 C 0.060189 7 H 0.164855 8 O -0.472681 9 O -0.472681 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495274 4 C 0.225044 6 C 0.225044 8 O -0.472681 9 O -0.472681 Electronic spatial extent (au): = 296.4303 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5946 Y= 0.0000 Z= 0.3873 Tot= 0.7096 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0484 YY= -30.8553 ZZ= -29.5572 XY= 0.0000 XZ= 0.1002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7719 YY= -3.0350 ZZ= -1.7369 XY= 0.0000 XZ= 0.1002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1000 YYY= 0.0000 ZZZ= -0.8346 XYY= 6.3062 XXY= 0.0000 XXZ= -0.3976 XZZ= -3.2716 YZZ= 0.0000 YYZ= 0.3637 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6534 YYYY= -155.0403 ZZZZ= -35.1737 XXXY= 0.0000 XXXZ= 3.0408 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.1108 ZZZY= 0.0000 XXYY= -46.7627 XXZZ= -36.6560 YYZZ= -32.2957 XXYZ= 0.0000 YYXZ= 0.0872 ZZXY= 0.0000 N-N= 1.776646168528D+02 E-N=-9.803348178057D+02 KE= 2.647884105534D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176770 29.026880 2 O -19.176766 29.027150 3 O -10.292838 15.888547 4 O -10.235169 15.873854 5 O -10.234268 15.887495 6 O -1.109338 2.289691 7 O -1.013671 2.786230 8 O -0.769476 1.767351 9 O -0.650074 1.926326 10 O -0.613123 1.765255 11 O -0.539383 1.341833 12 O -0.505171 1.277475 13 O -0.452072 1.630973 14 O -0.441430 1.749922 15 O -0.388713 2.034538 16 O -0.367152 2.412058 17 O -0.352463 1.370594 18 O -0.337715 2.362213 19 O -0.195925 1.975819 20 V 0.037957 1.654355 21 V 0.115625 1.811095 22 V 0.119242 1.062809 23 V 0.130584 1.302418 24 V 0.141135 1.852221 25 V 0.166531 1.457530 26 V 0.166781 1.208631 27 V 0.194698 2.514668 28 V 0.324183 1.770061 29 V 0.391476 2.409990 30 V 0.482870 1.804246 31 V 0.518161 2.099004 32 V 0.533220 2.401212 33 V 0.545196 2.660871 34 V 0.580451 1.856013 35 V 0.604325 2.568260 36 V 0.622942 2.167934 37 V 0.668651 2.012126 38 V 0.729471 2.130055 39 V 0.809644 2.682910 40 V 0.827835 2.796769 41 V 0.832531 2.633979 42 V 0.868422 2.432632 43 V 0.898904 2.691921 44 V 0.960077 3.301797 45 V 1.007019 2.498517 46 V 1.034349 2.497962 47 V 1.057470 3.079614 48 V 1.059654 2.787104 49 V 1.153637 2.738104 50 V 1.213449 2.662307 51 V 1.287111 3.091280 52 V 1.393898 2.491823 53 V 1.441308 2.704971 54 V 1.454312 2.736741 55 V 1.518199 2.852331 56 V 1.571284 2.712083 57 V 1.685416 2.815846 58 V 1.716408 2.747195 59 V 1.861196 3.319083 60 V 1.911279 3.618760 61 V 1.937201 3.621067 62 V 1.979443 3.840237 63 V 1.993130 3.554447 64 V 2.064076 3.604860 65 V 2.142431 3.557276 66 V 2.187390 3.889362 67 V 2.242683 3.531730 68 V 2.267457 3.591130 69 V 2.377985 3.637107 70 V 2.420486 3.728334 71 V 2.522688 3.775925 72 V 2.551368 4.350647 73 V 2.689512 4.423476 74 V 2.715818 4.284079 75 V 2.728544 4.876678 76 V 2.868670 4.609007 77 V 2.904543 4.700051 78 V 3.102652 4.777169 79 V 3.911345 10.626509 80 V 4.029280 11.035488 81 V 4.145985 10.299003 82 V 4.293926 10.139414 83 V 4.337297 10.004301 Total kinetic energy from orbitals= 2.647884105534D+02 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RB3LYP|6-31G(d)|C3H4O2|JHT114|06-F eb-2018|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integra l=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,1.142419 6043,0.0000003015,0.1640324864|H,1.9654951165,0.0000003766,-0.55575590 44|H,1.5246840252,0.0000006064,1.1997002741|C,-0.974758811,0.665059329 1,0.070694051|H,-1.768634829,1.3943564212,0.099544676|C,-0.9747583825, -0.6650604775,0.0706943654|H,-1.768633822,-1.394358278,0.099545335|O,0 .3221705566,1.1509672958,-0.0399219226|O,0.3221715419,-1.1509675751,-0 .0399213608||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1104791|RMSD=4 .627e-009|RMSF=1.246e-005|Dipole=-0.2361617,0.0000005,0.1489128|Quadru pole=3.548933,-2.2564504,-1.2924826,0.0000024,-0.0033621,0.0000002|PG= C01 [X(C3H4O2)]||@ LIFE CAN ONLY BE UNDERSTOOD BACKWARD, BUT MUST BE LIVED FORWARD. -- KIRKEGAARD Job cpu time: 0 days 0 hours 2 minutes 14.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 13:05:16 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 2\13-dioxole_DFT_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1424196043,0.0000003015,0.1640324864 H,0,1.9654951165,0.0000003766,-0.5557559044 H,0,1.5246840252,0.0000006064,1.1997002741 C,0,-0.974758811,0.6650593291,0.070694051 H,0,-1.768634829,1.3943564212,0.099544676 C,0,-0.9747583825,-0.6650604775,0.0706943654 H,0,-1.768633822,-1.394358278,0.099545335 O,0,0.3221705566,1.1509672958,-0.0399219226 O,0,0.3221715419,-1.1509675751,-0.0399213608 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0934 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.104 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.428 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.428 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0784 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3301 calculate D2E/DX2 analytically ! ! R7 R(4,8) 1.3894 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0784 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.3894 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.911 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 109.7777 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 109.7776 calculate D2E/DX2 analytically ! ! A4 A(3,1,8) 109.4443 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 109.4443 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.4158 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 132.5534 calculate D2E/DX2 analytically ! ! A8 A(5,4,8) 116.923 calculate D2E/DX2 analytically ! ! A9 A(6,4,8) 110.4708 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 132.5534 calculate D2E/DX2 analytically ! ! A11 A(4,6,9) 110.4708 calculate D2E/DX2 analytically ! ! A12 A(7,6,9) 116.923 calculate D2E/DX2 analytically ! ! A13 A(1,8,4) 104.0597 calculate D2E/DX2 analytically ! ! A14 A(1,9,6) 104.0597 calculate D2E/DX2 analytically ! ! D1 D(2,1,8,4) 137.4886 calculate D2E/DX2 analytically ! ! D2 D(3,1,8,4) -100.5619 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,4) 18.1708 calculate D2E/DX2 analytically ! ! D4 D(2,1,9,6) -137.4886 calculate D2E/DX2 analytically ! ! D5 D(3,1,9,6) 100.5619 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,6) -18.1708 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,9) 177.2063 calculate D2E/DX2 analytically ! ! D9 D(8,4,6,7) -177.2063 calculate D2E/DX2 analytically ! ! D10 D(8,4,6,9) 0.0 calculate D2E/DX2 analytically ! ! D11 D(5,4,8,1) 170.9447 calculate D2E/DX2 analytically ! ! D12 D(6,4,8,1) -11.3632 calculate D2E/DX2 analytically ! ! D13 D(4,6,9,1) 11.3632 calculate D2E/DX2 analytically ! ! D14 D(7,6,9,1) -170.9447 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 1.142420 0.000000 0.164032 2 1 0 1.965495 0.000000 -0.555756 3 1 0 1.524684 0.000001 1.199700 4 6 0 -0.974759 0.665059 0.070694 5 1 0 -1.768635 1.394356 0.099545 6 6 0 -0.974758 -0.665060 0.070694 7 1 0 -1.768634 -1.394358 0.099545 8 8 0 0.322171 1.150967 -0.039922 9 8 0 0.322172 -1.150968 -0.039921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093411 0.000000 3 H 1.103963 1.809956 0.000000 4 C 2.221139 3.078934 2.822087 0.000000 5 H 3.228409 4.039477 3.741727 1.078400 0.000000 6 C 2.221139 3.078934 2.822087 1.330120 2.207322 7 H 3.228409 4.039477 3.741727 2.207322 2.788715 8 O 1.427981 2.071551 2.075434 1.389377 2.109539 9 O 1.427981 2.071551 2.075434 2.234327 3.296907 6 7 8 9 6 C 0.000000 7 H 1.078400 0.000000 8 O 2.234327 3.296907 0.000000 9 O 1.389377 2.109540 2.301935 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 -1.136945 0.000000 0.093729 2 1 0 -1.949351 0.000000 -0.638081 3 1 0 -1.534392 0.000000 1.123666 4 6 0 0.981377 -0.665060 0.031523 5 1 0 1.774743 -1.394357 0.072041 6 6 0 0.981377 0.665060 0.031523 7 1 0 1.774742 1.394358 0.072041 8 8 0 -0.313787 -1.150967 -0.098145 9 8 0 -0.313787 1.150967 -0.098145 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9523079 8.5604746 4.5431423 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.148514592001 -0.000000363951 0.177122627026 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.148514592001 -0.000000363951 0.177122627026 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.148514592001 -0.000000363951 0.177122627026 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.148514592001 -0.000000363951 0.177122627026 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -3.683738962835 -0.000000422169 -1.205797405365 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -3.683738962835 -0.000000422169 -1.205797405365 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 -2.899581238519 -0.000000283507 2.123420787451 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 -2.899581238519 -0.000000283507 2.123420787451 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 1.854532990519 -1.256780880689 0.059570625880 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 C4 Shell 10 SP 3 bf 21 - 24 1.854532990519 -1.256780880689 0.059570625880 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 C4 Shell 11 SP 1 bf 25 - 28 1.854532990519 -1.256780880689 0.059570625880 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 1.854532990519 -1.256780880689 0.059570625880 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 3.353777347931 -2.634953035082 0.136137780497 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 3.353777347931 -2.634953035082 0.136137780497 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 1.854532840719 1.256781277723 0.059570618132 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 16 SP 3 bf 38 - 41 1.854532840719 1.256781277723 0.059570618132 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 17 SP 1 bf 42 - 45 1.854532840719 1.256781277723 0.059570618132 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 1.854532840719 1.256781277723 0.059570618132 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 3.353776828564 2.634954009162 0.136137760976 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 3.353776828564 2.634954009162 0.136137760976 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -0.592970978035 -2.175013270083 -0.185467640928 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 -0.592970978035 -2.175013270083 -0.185467640928 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 -0.592970978035 -2.175013270083 -0.185467640928 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -0.592970978035 -2.175013270083 -0.185467640928 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -0.592971698285 2.175013211720 -0.185467627796 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 -0.592971698285 2.175013211720 -0.185467627796 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 -0.592971698285 2.175013211720 -0.185467627796 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -0.592971698285 2.175013211720 -0.185467627796 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 177.6646168528 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: "H:\Y3T1\Computational - Transition State\Exercise 2\13-dioxole_DFT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110479147 A.U. after 1 cycles NFock= 1 Conv=0.27D-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. 20 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 1.04D-07. 1 vectors produced by pass 7 Test12= 4.05D-15 3.33D-09 XBig12= 2.75D-16 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 159 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 -19.17677 -10.29284 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10934 -1.01367 -0.76948 -0.65007 -0.61312 Alpha occ. eigenvalues -- -0.53938 -0.50517 -0.45207 -0.44143 -0.38871 Alpha occ. eigenvalues -- -0.36715 -0.35246 -0.33772 -0.19592 Alpha virt. eigenvalues -- 0.03796 0.11563 0.11924 0.13058 0.14113 Alpha virt. eigenvalues -- 0.16653 0.16678 0.19470 0.32418 0.39148 Alpha virt. eigenvalues -- 0.48287 0.51816 0.53322 0.54520 0.58045 Alpha virt. eigenvalues -- 0.60433 0.62294 0.66865 0.72947 0.80964 Alpha virt. eigenvalues -- 0.82783 0.83253 0.86842 0.89890 0.96008 Alpha virt. eigenvalues -- 1.00702 1.03435 1.05747 1.05965 1.15364 Alpha virt. eigenvalues -- 1.21345 1.28711 1.39390 1.44131 1.45431 Alpha virt. eigenvalues -- 1.51820 1.57128 1.68542 1.71641 1.86120 Alpha virt. eigenvalues -- 1.91128 1.93720 1.97944 1.99313 2.06408 Alpha virt. eigenvalues -- 2.14243 2.18739 2.24268 2.26746 2.37798 Alpha virt. eigenvalues -- 2.42049 2.52269 2.55137 2.68951 2.71582 Alpha virt. eigenvalues -- 2.72854 2.86867 2.90454 3.10265 3.91135 Alpha virt. eigenvalues -- 4.02928 4.14599 4.29393 4.33730 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17677 -19.17677 -10.29284 -10.23517 -10.23427 1 1 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 2 2S 0.00001 0.00036 0.04864 -0.00046 0.00000 3 2PX 0.00001 0.00027 0.00103 0.00016 0.00000 4 2PY -0.00042 0.00001 0.00000 0.00000 -0.00001 5 2PZ 0.00000 -0.00009 -0.00016 -0.00008 0.00000 6 3S -0.00005 -0.00280 -0.01356 0.00268 0.00000 7 3PX -0.00001 -0.00076 -0.00058 0.00191 0.00000 8 3PY 0.00119 -0.00002 0.00000 0.00000 -0.00029 9 3PZ 0.00001 0.00035 -0.00044 0.00030 0.00000 10 4XX 0.00000 0.00017 -0.00871 0.00026 0.00000 11 4YY 0.00001 0.00038 -0.00873 0.00005 0.00000 12 4ZZ 0.00000 0.00004 -0.00882 -0.00011 0.00000 13 4XY -0.00019 0.00000 0.00000 0.00000 0.00007 14 4XZ 0.00000 -0.00004 0.00000 -0.00008 0.00000 15 4YZ 0.00006 0.00000 0.00000 0.00000 0.00003 16 2 H 1S 0.00000 0.00017 -0.00019 -0.00001 0.00000 17 2S 0.00000 0.00014 0.00236 0.00035 0.00000 18 3 H 1S 0.00000 0.00013 -0.00007 -0.00024 0.00000 19 2S 0.00000 -0.00001 0.00285 -0.00005 0.00000 20 4 C 1S 0.00001 -0.00001 -0.00010 0.70184 -0.70212 21 2S 0.00017 0.00022 -0.00034 0.03427 -0.03497 22 2PX -0.00030 -0.00020 -0.00006 -0.00078 0.00077 23 2PY -0.00008 -0.00013 -0.00015 -0.00042 -0.00010 24 2PZ -0.00003 -0.00003 0.00000 -0.00003 0.00006 25 3S -0.00178 -0.00113 0.00055 -0.00468 0.01146 26 3PX 0.00162 0.00039 -0.00114 0.00018 0.00014 27 3PY 0.00016 0.00050 0.00080 0.00011 0.00280 28 3PZ 0.00015 0.00009 0.00001 -0.00005 -0.00001 29 4XX 0.00012 0.00005 0.00018 -0.00652 0.00617 30 4YY 0.00014 -0.00003 -0.00001 -0.00659 0.00628 31 4ZZ 0.00003 -0.00002 -0.00012 -0.00696 0.00680 32 4XY 0.00004 0.00010 -0.00002 0.00002 0.00004 33 4XZ 0.00001 0.00000 -0.00001 0.00005 -0.00006 34 4YZ 0.00001 0.00001 0.00001 -0.00001 -0.00001 35 5 H 1S -0.00001 0.00012 0.00008 -0.00043 0.00031 36 2S -0.00027 0.00012 0.00066 0.00115 -0.00121 37 6 C 1S -0.00001 -0.00001 -0.00010 0.70178 0.70218 38 2S -0.00017 0.00023 -0.00034 0.03426 0.03497 39 2PX 0.00029 -0.00021 -0.00006 -0.00078 -0.00077 40 2PY -0.00007 0.00014 0.00015 0.00042 -0.00010 41 2PZ 0.00003 -0.00003 0.00000 -0.00003 -0.00006 42 3S 0.00173 -0.00120 0.00055 -0.00468 -0.01147 43 3PX -0.00161 0.00046 -0.00114 0.00018 -0.00014 44 3PY 0.00014 -0.00051 -0.00080 -0.00011 0.00280 45 3PZ -0.00015 0.00010 0.00001 -0.00005 0.00001 46 4XX -0.00012 0.00005 0.00018 -0.00652 -0.00617 47 4YY -0.00014 -0.00002 -0.00001 -0.00659 -0.00628 48 4ZZ -0.00003 -0.00001 -0.00012 -0.00696 -0.00680 49 4XY 0.00004 -0.00010 0.00002 -0.00002 0.00004 50 4XZ -0.00001 0.00000 -0.00001 0.00005 0.00006 51 4YZ 0.00001 -0.00001 -0.00001 0.00001 -0.00001 52 7 H 1S 0.00001 0.00012 0.00008 -0.00043 -0.00031 53 2S 0.00027 0.00011 0.00066 0.00115 0.00121 54 8 O 1S 0.71552 0.68814 -0.00007 0.00004 0.00005 55 2S 0.01854 0.01794 0.00000 0.00043 -0.00011 56 2PX 0.00022 0.00019 0.00010 -0.00003 0.00003 57 2PY 0.00065 0.00060 0.00001 0.00007 0.00003 58 2PZ 0.00012 0.00013 -0.00001 0.00004 0.00001 59 3S 0.00953 0.00870 0.00123 -0.00178 -0.00048 60 3PX 0.00026 0.00010 -0.00058 -0.00030 0.00073 61 3PY 0.00025 0.00032 -0.00046 -0.00099 0.00019 62 3PZ 0.00010 0.00001 0.00001 -0.00034 0.00005 63 4XX -0.00591 -0.00566 -0.00023 -0.00019 0.00051 64 4YY -0.00591 -0.00572 -0.00054 0.00014 0.00013 65 4ZZ -0.00589 -0.00560 0.00010 0.00040 -0.00020 66 4XY 0.00002 0.00000 0.00024 -0.00011 0.00028 67 4XZ -0.00001 0.00002 0.00002 -0.00005 0.00009 68 4YZ -0.00001 -0.00001 -0.00011 -0.00010 0.00004 69 9 O 1S -0.68813 0.71553 -0.00007 0.00004 -0.00005 70 2S -0.01782 0.01865 0.00000 0.00043 0.00011 71 2PX -0.00021 0.00020 0.00010 -0.00003 -0.00003 72 2PY 0.00063 -0.00063 -0.00001 -0.00007 0.00003 73 2PZ -0.00011 0.00013 -0.00001 0.00004 -0.00001 74 3S -0.00919 0.00907 0.00123 -0.00178 0.00048 75 3PX -0.00026 0.00011 -0.00058 -0.00030 -0.00073 76 3PY 0.00024 -0.00032 0.00046 0.00099 0.00019 77 3PZ -0.00010 0.00001 0.00001 -0.00034 -0.00005 78 4XX 0.00568 -0.00589 -0.00023 -0.00019 -0.00051 79 4YY 0.00568 -0.00595 -0.00054 0.00014 -0.00013 80 4ZZ 0.00566 -0.00582 0.00010 0.00040 0.00020 81 4XY 0.00002 0.00000 -0.00024 0.00011 0.00028 82 4XZ 0.00001 0.00001 0.00002 -0.00005 -0.00009 83 4YZ -0.00001 0.00002 0.00011 0.00010 0.00004 6 7 8 9 10 O O O O O Eigenvalues -- -1.10934 -1.01367 -0.76948 -0.65007 -0.61312 1 1 C 1S -0.08251 0.00000 0.11310 -0.12824 0.00000 2 2S 0.15888 0.00000 -0.23778 0.26936 0.00000 3 2PX 0.08472 0.00000 0.01020 -0.08638 0.00000 4 2PY 0.00000 -0.12691 0.00000 0.00000 0.21810 5 2PZ -0.01566 0.00000 0.01361 0.02183 0.00000 6 3S 0.02884 0.00000 -0.16664 0.25460 0.00000 7 3PX -0.01161 0.00000 0.01386 -0.03059 0.00000 8 3PY 0.00000 -0.00553 0.00000 0.00000 0.05635 9 3PZ 0.00604 0.00000 -0.00129 0.01577 0.00000 10 4XX 0.00705 0.00000 0.00797 -0.00235 0.00000 11 4YY 0.00720 0.00000 -0.00380 -0.01342 0.00000 12 4ZZ -0.00951 0.00000 0.00174 0.00543 0.00000 13 4XY 0.00000 -0.02446 0.00000 0.00000 0.01823 14 4XZ -0.00282 0.00000 -0.00048 0.00379 0.00000 15 4YZ 0.00000 0.00515 0.00000 0.00000 -0.00690 16 2 H 1S 0.02422 0.00000 -0.07769 0.11914 0.00000 17 2S 0.00245 0.00000 -0.01670 0.03985 0.00000 18 3 H 1S 0.02494 0.00000 -0.06699 0.11630 0.00000 19 2S -0.00167 0.00000 -0.01242 0.03107 0.00000 20 4 C 1S -0.05891 -0.04450 -0.13165 -0.06784 -0.09894 21 2S 0.10884 0.08522 0.26496 0.13719 0.20541 22 2PX -0.07564 -0.07492 0.00343 0.11509 0.00283 23 2PY 0.00969 -0.04793 0.08112 0.16434 -0.14875 24 2PZ -0.00606 -0.00653 -0.00351 0.01955 -0.00551 25 3S 0.03816 -0.01287 0.17511 0.10886 0.17888 26 3PX 0.00536 0.03692 0.01209 0.03221 0.02018 27 3PY -0.00230 -0.02735 0.00855 0.02791 -0.03955 28 3PZ 0.00109 0.00275 0.00093 0.00667 0.00049 29 4XX 0.01170 0.01444 -0.00542 -0.01368 0.00550 30 4YY -0.00128 -0.00834 0.00771 0.00668 -0.00350 31 4ZZ -0.00926 -0.00680 -0.01406 -0.00432 -0.01076 32 4XY 0.00253 0.00746 -0.00279 -0.01215 -0.00198 33 4XZ 0.00171 0.00202 0.00111 -0.00266 0.00224 34 4YZ 0.00059 0.00085 0.00018 -0.00064 0.00082 35 5 H 1S 0.01197 0.01358 0.07131 0.04544 0.12898 36 2S -0.00529 -0.01473 0.01203 0.01172 0.05316 37 6 C 1S -0.05891 0.04450 -0.13165 -0.06784 0.09894 38 2S 0.10884 -0.08522 0.26496 0.13719 -0.20541 39 2PX -0.07564 0.07492 0.00343 0.11509 -0.00283 40 2PY -0.00969 -0.04793 -0.08112 -0.16434 -0.14875 41 2PZ -0.00606 0.00653 -0.00351 0.01955 0.00551 42 3S 0.03816 0.01287 0.17511 0.10886 -0.17888 43 3PX 0.00536 -0.03692 0.01209 0.03221 -0.02018 44 3PY 0.00230 -0.02735 -0.00855 -0.02791 -0.03955 45 3PZ 0.00109 -0.00275 0.00093 0.00667 -0.00049 46 4XX 0.01170 -0.01444 -0.00542 -0.01368 -0.00550 47 4YY -0.00128 0.00834 0.00771 0.00668 0.00350 48 4ZZ -0.00926 0.00680 -0.01406 -0.00432 0.01076 49 4XY -0.00253 0.00746 0.00279 0.01215 -0.00198 50 4XZ 0.00171 -0.00202 0.00111 -0.00266 -0.00224 51 4YZ -0.00059 0.00085 -0.00018 0.00064 0.00082 52 7 H 1S 0.01197 -0.01358 0.07131 0.04544 -0.12898 53 2S -0.00529 0.01473 0.01203 0.01172 -0.05316 54 8 O 1S -0.13024 -0.15216 0.02056 0.07081 0.02781 55 2S 0.28296 0.33477 -0.04955 -0.16679 -0.06556 56 2PX 0.02429 0.03385 0.15634 -0.11048 0.25313 57 2PY 0.08772 0.06200 -0.03181 0.08971 -0.05713 58 2PZ 0.01462 0.01589 -0.00375 0.01784 -0.00517 59 3S 0.28213 0.35684 -0.05032 -0.21265 -0.08218 60 3PX 0.00837 0.02416 0.07409 -0.04203 0.12092 61 3PY 0.05240 0.03823 -0.01263 0.05059 -0.02369 62 3PZ 0.00752 0.00900 -0.00103 0.00866 -0.00153 63 4XX 0.00331 0.00485 0.00584 -0.00031 0.00922 64 4YY 0.00784 -0.00003 -0.00574 0.01011 -0.00423 65 4ZZ -0.00903 -0.00860 -0.00150 -0.00075 -0.00040 66 4XY -0.00045 0.00172 0.01558 -0.00323 0.01033 67 4XZ 0.00036 0.00078 0.00264 -0.00075 0.00300 68 4YZ 0.00307 0.00234 -0.00086 0.00283 -0.00084 69 9 O 1S -0.13024 0.15216 0.02056 0.07081 -0.02781 70 2S 0.28296 -0.33477 -0.04955 -0.16679 0.06556 71 2PX 0.02429 -0.03385 0.15634 -0.11048 -0.25313 72 2PY -0.08772 0.06200 0.03181 -0.08971 -0.05713 73 2PZ 0.01462 -0.01589 -0.00375 0.01784 0.00517 74 3S 0.28213 -0.35684 -0.05032 -0.21265 0.08218 75 3PX 0.00837 -0.02416 0.07409 -0.04203 -0.12092 76 3PY -0.05240 0.03823 0.01263 -0.05059 -0.02369 77 3PZ 0.00752 -0.00900 -0.00103 0.00866 0.00153 78 4XX 0.00331 -0.00485 0.00584 -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 -0.01558 0.00323 0.01033 82 4XZ 0.00036 -0.00078 0.00264 -0.00075 -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 -0.45207 -0.44143 -0.38871 1 1 C 1S 0.01371 -0.00991 0.00000 0.02616 0.04127 2 2S -0.02986 0.01881 0.00000 -0.05365 -0.10339 3 2PX 0.21845 0.02063 0.00000 0.31799 -0.16309 4 2PY 0.00000 0.00000 0.21550 0.00000 0.00000 5 2PZ -0.00325 0.37798 0.00000 0.00295 0.05739 6 3S -0.04732 0.03461 0.00000 -0.07003 -0.11123 7 3PX 0.07519 0.01866 0.00000 0.12323 -0.06826 8 3PY 0.00000 0.00000 0.09764 0.00000 0.00000 9 3PZ 0.00754 0.16047 0.00000 0.00387 0.02492 10 4XX 0.01355 -0.00288 0.00000 -0.01455 -0.01270 11 4YY 0.00145 -0.00409 0.00000 0.03467 0.01135 12 4ZZ -0.01122 0.00718 0.00000 -0.02049 0.00410 13 4XY 0.00000 0.00000 0.00968 0.00000 0.00000 14 4XZ -0.00620 -0.00362 0.00000 -0.00759 0.00345 15 4YZ 0.00000 0.00000 -0.00377 0.00000 0.00000 16 2 H 1S -0.08942 -0.12559 0.00000 -0.17810 -0.00040 17 2S -0.05167 -0.07366 0.00000 -0.12817 0.02092 18 3 H 1S -0.05165 0.18255 0.00000 -0.09993 0.01933 19 2S -0.03905 0.11019 0.00000 -0.06999 0.03691 20 4 C 1S 0.01229 0.00417 0.04030 0.00778 -0.01417 21 2S -0.02483 -0.00817 -0.08125 -0.02137 0.03046 22 2PX -0.16329 -0.04955 -0.24132 0.21589 0.00840 23 2PY 0.22253 -0.05595 0.07566 0.01872 0.31491 24 2PZ -0.00262 0.09570 -0.02995 0.06304 0.02053 25 3S -0.05682 -0.00462 -0.12746 -0.02076 0.05036 26 3PX -0.04472 -0.01744 -0.06862 0.07646 0.01199 27 3PY 0.06616 -0.01499 0.00347 0.00901 0.07164 28 3PZ 0.00055 0.04523 -0.01252 0.02778 0.01041 29 4XX 0.00071 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0.00000 61 3PY 0.00001 0.00003 0.00135 0.00000 0.00000 62 3PZ -0.00007 0.00000 -0.00001 0.00000 0.00000 63 4XX 0.00000 0.00000 -0.00001 -0.00060 0.00164 64 4YY 0.00000 0.00000 0.00003 -0.00043 -0.00421 65 4ZZ 0.00000 0.00000 0.00000 -0.00038 -0.00580 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 0.00017 0.00000 0.00000 70 2S 0.00002 -0.00005 -0.00253 0.00000 0.00000 71 2PX 0.00005 -0.00014 -0.00349 0.00000 0.00000 72 2PY 0.00000 -0.00001 -0.00018 0.00000 -0.00001 73 2PZ 0.00055 0.00000 -0.00007 0.00000 0.00000 74 3S 0.00002 -0.00257 -0.01412 -0.00001 0.00034 75 3PX 0.00003 -0.00231 -0.00926 0.00000 0.00000 76 3PY 0.00000 -0.00017 -0.00052 0.00003 -0.00064 77 3PZ 0.00101 -0.00007 -0.00033 0.00000 0.00000 78 4XX 0.00000 0.00011 0.00036 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00015 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00012 0.00000 0.00000 81 4XY 0.00000 0.00002 0.00007 0.00000 0.00000 82 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 83 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 2PX 0.53915 57 2PY 0.00000 0.66468 58 2PZ 0.00000 0.00000 0.82413 59 3S 0.00000 0.00000 0.00000 0.73075 60 3PX 0.14001 0.00000 0.00000 0.00000 0.14728 61 3PY 0.00000 0.21207 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 -0.00119 0.00000 0.00594 0.00000 75 3PX -0.00002 0.00000 0.00000 0.00000 0.00016 76 3PY 0.00000 -0.00630 0.00000 -0.00579 0.00000 77 3PZ 0.00000 0.00000 0.00041 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 79 4YY 0.00000 0.00001 0.00000 -0.00030 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 3PY 0.27080 62 3PZ 0.00000 0.42627 63 4XX 0.00000 0.00000 0.00097 64 4YY 0.00000 0.00000 -0.00013 0.00295 65 4ZZ 0.00000 0.00000 0.00003 -0.00010 0.00070 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00003 0.00000 0.00000 0.00000 0.00000 70 2S -0.00064 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY -0.00630 0.00000 0.00000 0.00001 0.00000 73 2PZ 0.00000 0.00041 0.00000 0.00000 0.00000 74 3S -0.00579 0.00000 -0.00001 -0.00030 0.00002 75 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 3PY -0.02568 0.00000 -0.00014 0.00003 0.00004 77 3PZ 0.00000 0.00397 0.00000 0.00000 0.00000 78 4XX -0.00014 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00003 0.00000 0.00000 0.00003 0.00000 80 4ZZ 0.00004 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00002 0.00000 0.00000 0.00000 66 67 68 69 70 66 4XY 0.00164 67 4XZ 0.00000 0.00061 68 4YZ 0.00000 0.00000 0.00148 69 9 O 1S 0.00000 0.00000 0.00000 2.07553 70 2S 0.00000 0.00000 0.00000 -0.04170 0.50669 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 0.00000 0.00000 -0.04052 0.44882 75 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 76 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00060 0.00164 79 4YY 0.00000 0.00000 0.00000 -0.00043 -0.00421 80 4ZZ 0.00000 0.00000 0.00000 -0.00038 -0.00580 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.53915 72 2PY 0.00000 0.66468 73 2PZ 0.00000 0.00000 0.82413 74 3S 0.00000 0.00000 0.00000 0.73075 75 3PX 0.14001 0.00000 0.00000 0.00000 0.14728 76 3PY 0.00000 0.21207 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.29538 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00145 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01156 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00791 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.27080 77 3PZ 0.00000 0.42627 78 4XX 0.00000 0.00000 0.00097 79 4YY 0.00000 0.00000 -0.00013 0.00295 80 4ZZ 0.00000 0.00000 0.00003 -0.00010 0.00070 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 81 4XY 0.00164 82 4XZ 0.00000 0.00061 83 4YZ 0.00000 0.00000 0.00148 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.71049 3 2PX 0.67255 4 2PY 0.53052 5 2PZ 0.78001 6 3S 0.45826 7 3PX 0.18291 8 3PY 0.09873 9 3PZ 0.29805 10 4XX 0.00609 11 4YY 0.00369 12 4ZZ 0.00870 13 4XY 0.02469 14 4XZ 0.02008 15 4YZ 0.01138 16 2 H 1S 0.53974 17 2S 0.30150 18 3 H 1S 0.53981 19 2S 0.32559 20 4 C 1S 1.99165 21 2S 0.70769 22 2PX 0.62554 23 2PY 0.77079 24 2PZ 0.64301 25 3S 0.44911 26 3PX 0.11662 27 3PY 0.16230 28 3PZ 0.43845 29 4XX 0.01377 30 4YY 0.00874 31 4ZZ -0.02627 32 4XY 0.02046 33 4XZ 0.00897 34 4YZ 0.00898 35 5 H 1S 0.52714 36 2S 0.30801 37 6 C 1S 1.99165 38 2S 0.70769 39 2PX 0.62554 40 2PY 0.77079 41 2PZ 0.64301 42 3S 0.44911 43 3PX 0.11662 44 3PY 0.16230 45 3PZ 0.43845 46 4XX 0.01377 47 4YY 0.00874 48 4ZZ -0.02627 49 4XY 0.02046 50 4XZ 0.00897 51 4YZ 0.00898 52 7 H 1S 0.52714 53 2S 0.30801 54 8 O 1S 1.99238 55 2S 0.90235 56 2PX 0.81764 57 2PY 0.96236 58 2PZ 1.13058 59 3S 1.00045 60 3PX 0.40389 61 3PY 0.56002 62 3PZ 0.68730 63 4XX 0.01030 64 4YY -0.00009 65 4ZZ -0.01417 66 4XY 0.01075 67 4XZ 0.00485 68 4YZ 0.00407 69 9 O 1S 1.99238 70 2S 0.90235 71 2PX 0.81764 72 2PY 0.96236 73 2PZ 1.13058 74 3S 1.00045 75 3PX 0.40389 76 3PY 0.56002 77 3PZ 0.68730 78 4XX 0.01030 79 4YY -0.00009 80 4ZZ -0.01417 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 4.655127 0.370641 0.352133 -0.060703 0.006379 -0.060703 2 H 0.370641 0.593407 -0.067033 0.004576 -0.000197 0.004576 3 H 0.352133 -0.067033 0.673681 0.007491 -0.000051 0.007491 4 C -0.060703 0.004576 0.007491 4.824597 0.372554 0.629379 5 H 0.006379 -0.000197 -0.000051 0.372554 0.529481 -0.041802 6 C -0.060703 0.004576 0.007491 0.629379 -0.041802 4.824597 7 H 0.006379 -0.000197 -0.000051 -0.041802 0.000925 0.372554 8 O 0.264415 -0.032264 -0.054132 0.249820 -0.034817 -0.046101 9 O 0.264415 -0.032264 -0.054132 -0.046101 0.002674 0.249820 7 8 9 1 C 0.006379 0.264415 0.264415 2 H -0.000197 -0.032264 -0.032264 3 H -0.000051 -0.054132 -0.054132 4 C -0.041802 0.249820 -0.046101 5 H 0.000925 -0.034817 0.002674 6 C 0.372554 -0.046101 0.249820 7 H 0.529481 0.002674 -0.034817 8 O 0.002674 8.165767 -0.042681 9 O -0.034817 -0.042681 8.165766 Mulliken charges: 1 1 C 0.201917 2 H 0.158755 3 H 0.134602 4 C 0.060189 5 H 0.164855 6 C 0.060189 7 H 0.164855 8 O -0.472681 9 O -0.472681 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495274 4 C 0.225044 6 C 0.225044 8 O -0.472681 9 O -0.472681 APT charges: 1 1 C 0.770064 2 H -0.046148 3 H -0.097180 4 C 0.237585 5 H 0.082456 6 C 0.237586 7 H 0.082456 8 O -0.633410 9 O -0.633409 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.626736 4 C 0.320041 6 C 0.320042 8 O -0.633410 9 O -0.633409 Electronic spatial extent (au): = 296.4303 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5946 Y= 0.0000 Z= 0.3873 Tot= 0.7096 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0484 YY= -30.8553 ZZ= -29.5572 XY= 0.0000 XZ= 0.1002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7719 YY= -3.0350 ZZ= -1.7369 XY= 0.0000 XZ= 0.1002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1000 YYY= 0.0000 ZZZ= -0.8346 XYY= 6.3062 XXY= 0.0000 XXZ= -0.3976 XZZ= -3.2716 YZZ= 0.0000 YYZ= 0.3637 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6534 YYYY= -155.0403 ZZZZ= -35.1737 XXXY= 0.0000 XXXZ= 3.0408 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.1108 ZZZY= 0.0000 XXYY= -46.7627 XXZZ= -36.6560 YYZZ= -32.2957 XXYZ= 0.0000 YYXZ= 0.0872 ZZXY= 0.0000 N-N= 1.776646168528D+02 E-N=-9.803348198393D+02 KE= 2.647884115689D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176770 29.026880 2 O -19.176766 29.027150 3 O -10.292838 15.888547 4 O -10.235169 15.873854 5 O -10.234268 15.887495 6 O -1.109338 2.289691 7 O -1.013671 2.786230 8 O -0.769476 1.767351 9 O -0.650074 1.926326 10 O -0.613123 1.765255 11 O -0.539383 1.341833 12 O -0.505171 1.277475 13 O -0.452072 1.630972 14 O -0.441430 1.749922 15 O -0.388713 2.034538 16 O -0.367152 2.412058 17 O -0.352463 1.370594 18 O -0.337715 2.362213 19 O -0.195925 1.975819 20 V 0.037957 1.654355 21 V 0.115625 1.811095 22 V 0.119242 1.062809 23 V 0.130584 1.302419 24 V 0.141135 1.852220 25 V 0.166531 1.457530 26 V 0.166781 1.208631 27 V 0.194698 2.514668 28 V 0.324182 1.770061 29 V 0.391476 2.409990 30 V 0.482870 1.804246 31 V 0.518161 2.099004 32 V 0.533220 2.401212 33 V 0.545196 2.660871 34 V 0.580451 1.856013 35 V 0.604325 2.568260 36 V 0.622942 2.167934 37 V 0.668651 2.012126 38 V 0.729471 2.130055 39 V 0.809644 2.682910 40 V 0.827835 2.796769 41 V 0.832531 2.633979 42 V 0.868422 2.432632 43 V 0.898904 2.691921 44 V 0.960077 3.301797 45 V 1.007019 2.498517 46 V 1.034349 2.497962 47 V 1.057470 3.079614 48 V 1.059654 2.787104 49 V 1.153637 2.738104 50 V 1.213449 2.662307 51 V 1.287111 3.091280 52 V 1.393898 2.491823 53 V 1.441308 2.704971 54 V 1.454312 2.736741 55 V 1.518199 2.852331 56 V 1.571284 2.712083 57 V 1.685416 2.815846 58 V 1.716408 2.747195 59 V 1.861196 3.319083 60 V 1.911279 3.618760 61 V 1.937201 3.621067 62 V 1.979443 3.840237 63 V 1.993130 3.554447 64 V 2.064076 3.604860 65 V 2.142431 3.557276 66 V 2.187390 3.889362 67 V 2.242683 3.531730 68 V 2.267457 3.591130 69 V 2.377985 3.637107 70 V 2.420486 3.728334 71 V 2.522688 3.775925 72 V 2.551368 4.350647 73 V 2.689512 4.423476 74 V 2.715818 4.284079 75 V 2.728544 4.876678 76 V 2.868670 4.609007 77 V 2.904543 4.700051 78 V 3.102652 4.777169 79 V 3.911345 10.626509 80 V 4.029280 11.035488 81 V 4.145985 10.299003 82 V 4.293926 10.139414 83 V 4.337297 10.004301 Total kinetic energy from orbitals= 2.647884115689D+02 Exact polarizability: 40.132 0.000 37.495 -0.076 0.000 22.090 Approx polarizability: 51.837 0.000 68.278 0.489 0.000 30.556 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0007 0.0011 0.0011 3.0714 5.2139 5.8239 Low frequencies --- 152.4718 509.6864 715.4826 Diagonal vibrational polarizability: 4.9488878 3.8899486 16.5956111 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 -- 152.4716 509.6864 715.4826 Red. masses -- 2.6205 4.5518 1.4438 Frc consts -- 0.0359 0.6967 0.4355 IR Inten -- 11.2955 0.1346 44.2326 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.18 0.00 -0.07 0.00 -0.04 0.00 -0.01 2 1 -0.25 0.00 0.54 0.00 0.03 0.00 -0.04 0.00 -0.01 3 1 0.55 0.00 0.37 0.00 -0.13 0.00 -0.06 0.00 -0.01 4 6 -0.02 0.00 0.10 -0.01 0.00 0.34 0.02 0.00 0.09 5 1 -0.03 0.00 0.21 -0.03 -0.01 0.58 0.02 -0.05 -0.69 6 6 -0.02 0.00 0.10 0.01 0.00 -0.34 0.02 0.00 0.09 7 1 -0.03 0.00 0.21 0.03 -0.01 -0.58 0.02 0.05 -0.69 8 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 -- 724.7115 780.2691 885.4978 Red. masses -- 3.6445 1.2719 8.1856 Frc consts -- 1.1278 0.4562 3.7816 IR Inten -- 13.0377 0.2015 15.8527 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 0.05 0.00 -0.01 0.00 0.00 -0.26 0.00 2 1 -0.08 0.00 -0.04 0.00 0.01 0.00 0.00 0.24 0.00 3 1 -0.34 0.00 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 4 6 0.11 0.01 -0.07 0.00 0.01 -0.11 -0.19 0.33 0.00 5 1 -0.13 -0.22 0.53 -0.06 -0.01 0.70 -0.20 0.34 -0.16 6 6 0.11 -0.01 -0.07 0.00 0.01 0.11 0.19 0.33 0.00 7 1 -0.13 0.22 0.53 0.06 -0.01 -0.70 0.20 0.34 0.16 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 -- 943.9793 1008.9773 1023.8779 Red. masses -- 3.4677 4.6296 5.4002 Frc consts -- 1.8206 2.7769 3.3354 IR Inten -- 90.8769 15.8518 15.8780 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.34 0.00 0.00 -0.14 0.00 0.45 0.00 -0.12 2 1 0.00 0.58 0.00 0.00 0.11 0.00 0.39 0.00 -0.05 3 1 0.00 0.18 0.00 0.00 0.38 0.00 0.49 0.00 -0.08 4 6 0.05 0.03 0.02 0.32 -0.03 -0.01 -0.22 0.00 -0.02 5 1 0.33 0.32 0.10 0.50 0.16 -0.01 -0.32 -0.08 0.01 6 6 -0.05 0.03 -0.02 -0.32 -0.03 0.01 -0.22 0.00 -0.02 7 1 -0.33 0.32 -0.10 -0.50 0.16 0.01 -0.32 0.08 0.01 8 8 0.02 -0.19 -0.04 -0.19 0.05 0.00 -0.01 0.17 0.07 9 8 -0.02 -0.19 0.04 0.19 0.05 0.00 -0.01 -0.17 0.07 10 11 12 A A A Frequencies -- 1121.0848 1167.2189 1205.5649 Red. masses -- 1.7680 1.5616 2.3245 Frc consts -- 1.3092 1.2535 1.9905 IR Inten -- 34.1062 14.4587 171.2323 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.09 0.09 0.00 0.16 0.12 0.00 -0.03 2 1 -0.19 0.00 0.16 0.59 0.00 -0.37 0.10 0.00 -0.02 3 1 0.32 0.00 0.01 -0.58 0.00 -0.09 0.05 0.00 -0.05 4 6 0.11 -0.06 0.01 0.02 -0.03 0.01 0.11 0.02 0.01 5 1 -0.31 -0.54 -0.03 -0.13 -0.20 -0.03 0.50 0.43 0.04 6 6 0.11 0.06 0.01 0.02 0.03 0.01 0.11 -0.02 0.01 7 1 -0.31 0.54 -0.03 -0.13 0.20 -0.03 0.50 -0.43 0.04 8 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 -- 1220.6751 1315.6003 1466.7964 Red. masses -- 1.0788 1.2805 1.3629 Frc consts -- 0.9471 1.3058 1.7276 IR Inten -- 0.7426 2.4744 8.3169 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 2 1 0.00 0.76 0.00 0.00 0.16 0.00 0.00 0.62 0.00 3 1 0.00 -0.63 0.00 0.00 0.45 0.00 0.00 0.71 0.00 4 6 0.03 0.00 0.01 0.08 0.06 0.01 -0.06 -0.04 -0.01 5 1 -0.06 -0.10 0.00 -0.40 -0.46 -0.04 0.12 0.17 0.01 6 6 -0.03 0.00 -0.01 -0.08 0.06 -0.01 0.06 -0.04 0.01 7 1 0.06 -0.10 0.00 0.40 -0.46 0.04 -0.12 0.17 -0.01 8 8 0.01 0.01 0.03 0.02 -0.04 -0.01 0.05 0.02 0.00 9 8 -0.01 0.01 -0.03 -0.02 -0.04 0.01 -0.05 0.02 0.00 16 17 18 A A A Frequencies -- 1567.4799 1702.6713 2973.6362 Red. masses -- 1.1056 5.8157 1.0725 Frc consts -- 1.6005 9.9337 5.5874 IR Inten -- 7.2785 29.6531 125.8599 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.02 0.03 0.00 0.01 0.04 0.00 -0.07 2 1 0.45 0.00 -0.54 0.07 0.00 -0.03 -0.11 0.00 -0.13 3 1 0.65 0.00 0.27 0.04 0.00 0.00 -0.33 0.00 0.92 4 6 0.01 0.00 0.00 0.07 0.46 0.01 0.00 0.00 0.00 5 1 0.01 0.00 0.00 -0.52 -0.04 -0.05 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.07 -0.46 0.01 0.00 0.00 0.00 7 1 0.01 0.00 0.00 -0.52 0.04 -0.05 0.00 0.00 0.00 8 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 -- 3115.0121 3300.8184 3326.1805 Red. masses -- 1.0976 1.0885 1.1130 Frc consts -- 6.2753 6.9877 7.2549 IR Inten -- 50.3263 1.4515 1.6074 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.72 0.00 0.67 0.00 0.00 0.00 -0.01 0.00 -0.01 3 1 -0.06 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.04 -0.04 0.00 -0.05 0.05 0.00 5 1 0.01 0.00 0.00 -0.52 0.48 -0.03 0.51 -0.48 0.03 6 6 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.05 -0.05 0.00 7 1 0.01 0.00 0.00 0.52 0.48 0.03 0.51 0.48 0.03 8 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 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 -- 201.59508 210.82256 397.24514 X 0.00000 0.99999 -0.00425 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00425 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42964 0.41084 0.21804 Rotational constants (GHZ): 8.95231 8.56047 4.54314 Zero-point vibrational energy 180801.7 (Joules/Mol) 43.21266 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 219.37 733.32 1029.42 1042.70 1122.63 (Kelvin) 1274.03 1358.17 1451.69 1473.13 1612.99 1679.37 1734.54 1756.28 1892.85 2110.39 2255.25 2449.76 4278.39 4481.80 4749.14 4785.63 Zero-point correction= 0.068864 (Hartree/Particle) Thermal correction to Energy= 0.073114 Thermal correction to Enthalpy= 0.074058 Thermal correction to Gibbs Free Energy= 0.041835 Sum of electronic and zero-point Energies= -267.041615 Sum of electronic and thermal Energies= -267.037365 Sum of electronic and thermal Enthalpies= -267.036421 Sum of electronic and thermal Free Energies= -267.068644 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.880 14.242 67.820 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.338 Vibrational 44.102 8.280 4.742 Vibration 1 0.619 1.900 2.641 Vibration 2 0.865 1.229 0.634 Q Log10(Q) Ln(Q) Total Bot 0.571950D-19 -19.242642 -44.307821 Total V=0 0.270655D+13 12.432416 28.626697 Vib (Bot) 0.511845D-31 -31.290861 -72.049871 Vib (Bot) 1 0.132892D+01 0.123500 0.284370 Vib (Bot) 2 0.319677D+00 -0.495289 -1.140445 Vib (V=0) 0.242213D+01 0.384197 0.884646 Vib (V=0) 1 0.191987D+01 0.283273 0.652259 Vib (V=0) 2 0.109346D+01 0.038802 0.089346 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465130D+05 4.667574 10.747487 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034121 -0.000000079 0.000015302 2 1 -0.000017223 0.000000018 0.000004126 3 1 -0.000004303 0.000000021 -0.000008029 4 6 -0.000025754 -0.000015657 0.000002437 5 1 0.000005562 0.000003907 -0.000000744 6 6 -0.000025616 0.000015534 0.000002429 7 1 0.000005601 -0.000003848 -0.000000745 8 8 0.000013883 -0.000000446 -0.000007393 9 8 0.000013728 0.000000550 -0.000007383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034121 RMS 0.000012468 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020406 RMS 0.000007172 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 --- 0.09255 0.10351 0.10679 0.11507 0.12083 Eigenvalues --- 0.20764 0.26508 0.26678 0.29228 0.32171 Eigenvalues --- 0.34976 0.37905 0.38482 0.38966 0.42470 Eigenvalues --- 0.58837 Angle between quadratic step and forces= 46.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06625 -0.00002 0.00000 -0.00005 -0.00005 2.06620 R2 2.08619 -0.00001 0.00000 -0.00003 -0.00003 2.08616 R3 2.69849 0.00000 0.00000 0.00000 0.00000 2.69849 R4 2.69849 0.00000 0.00000 0.00000 0.00000 2.69849 R5 2.03788 0.00000 0.00000 -0.00001 -0.00001 2.03787 R6 2.51356 -0.00001 0.00000 -0.00001 -0.00001 2.51355 R7 2.62554 0.00002 0.00000 0.00006 0.00006 2.62560 R8 2.03788 0.00000 0.00000 -0.00001 -0.00001 2.03787 R9 2.62554 0.00002 0.00000 0.00006 0.00006 2.62560 A1 1.93576 0.00000 0.00000 0.00007 0.00007 1.93583 A2 1.91598 0.00000 0.00000 -0.00004 -0.00004 1.91594 A3 1.91598 0.00000 0.00000 -0.00004 -0.00004 1.91594 A4 1.91016 0.00000 0.00000 0.00002 0.00002 1.91019 A5 1.91016 0.00000 0.00000 0.00002 0.00002 1.91019 A6 1.87476 -0.00001 0.00000 -0.00004 -0.00004 1.87472 A7 2.31349 0.00001 0.00000 0.00009 0.00009 2.31358 A8 2.04069 0.00000 0.00000 -0.00007 -0.00007 2.04062 A9 1.92808 0.00000 0.00000 -0.00002 -0.00002 1.92806 A10 2.31349 0.00001 0.00000 0.00009 0.00009 2.31358 A11 1.92808 0.00000 0.00000 -0.00002 -0.00002 1.92806 A12 2.04069 0.00000 0.00000 -0.00007 -0.00007 2.04062 A13 1.81618 0.00001 0.00000 0.00002 0.00002 1.81621 A14 1.81618 0.00001 0.00000 0.00002 0.00002 1.81621 D1 2.39963 -0.00001 0.00000 -0.00001 -0.00001 2.39962 D2 -1.75514 0.00000 0.00000 0.00007 0.00007 -1.75507 D3 0.31714 0.00000 0.00000 0.00009 0.00009 0.31723 D4 -2.39963 0.00001 0.00000 0.00001 0.00001 -2.39962 D5 1.75514 0.00000 0.00000 -0.00007 -0.00007 1.75507 D6 -0.31714 0.00000 0.00000 -0.00009 -0.00009 -0.31723 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.09283 0.00000 0.00000 -0.00003 -0.00003 3.09281 D9 -3.09283 0.00000 0.00000 0.00003 0.00003 -3.09281 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.98355 0.00000 0.00000 -0.00004 -0.00004 2.98351 D12 -0.19832 0.00000 0.00000 -0.00006 -0.00006 -0.19838 D13 0.19832 0.00000 0.00000 0.00006 0.00006 0.19838 D14 -2.98355 0.00000 0.00000 0.00004 0.00004 -2.98351 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000120 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-4.344520D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0934 -DE/DX = 0.0 ! ! R2 R(1,3) 1.104 -DE/DX = 0.0 ! ! R3 R(1,8) 1.428 -DE/DX = 0.0 ! ! R4 R(1,9) 1.428 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0784 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3301 -DE/DX = 0.0 ! ! R7 R(4,8) 1.3894 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0784 -DE/DX = 0.0 ! ! R9 R(6,9) 1.3894 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.911 -DE/DX = 0.0 ! ! A2 A(2,1,8) 109.7777 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.7776 -DE/DX = 0.0 ! ! A4 A(3,1,8) 109.4443 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.4443 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.4158 -DE/DX = 0.0 ! ! A7 A(5,4,6) 132.5534 -DE/DX = 0.0 ! ! A8 A(5,4,8) 116.923 -DE/DX = 0.0 ! ! A9 A(6,4,8) 110.4708 -DE/DX = 0.0 ! ! A10 A(4,6,7) 132.5534 -DE/DX = 0.0 ! ! A11 A(4,6,9) 110.4708 -DE/DX = 0.0 ! ! A12 A(7,6,9) 116.923 -DE/DX = 0.0 ! ! A13 A(1,8,4) 104.0597 -DE/DX = 0.0 ! ! A14 A(1,9,6) 104.0597 -DE/DX = 0.0 ! ! D1 D(2,1,8,4) 137.4886 -DE/DX = 0.0 ! ! D2 D(3,1,8,4) -100.5619 -DE/DX = 0.0 ! ! D3 D(9,1,8,4) 18.1708 -DE/DX = 0.0 ! ! D4 D(2,1,9,6) -137.4886 -DE/DX = 0.0 ! ! D5 D(3,1,9,6) 100.5619 -DE/DX = 0.0 ! ! D6 D(8,1,9,6) -18.1708 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,9) 177.2063 -DE/DX = 0.0 ! ! D9 D(8,4,6,7) -177.2063 -DE/DX = 0.0 ! ! D10 D(8,4,6,9) 0.0 -DE/DX = 0.0 ! ! D11 D(5,4,8,1) 170.9447 -DE/DX = 0.0 ! ! D12 D(6,4,8,1) -11.3632 -DE/DX = 0.0 ! ! D13 D(4,6,9,1) 11.3632 -DE/DX = 0.0 ! ! D14 D(7,6,9,1) -170.9447 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RB3LYP|6-31G(d)|C3H4O2|JHT114|06-F eb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,1.1424196043,0.0000003015,0.1640 324864|H,1.9654951165,0.0000003766,-0.5557559044|H,1.5246840252,0.0000 006064,1.1997002741|C,-0.974758811,0.6650593291,0.070694051|H,-1.76863 4829,1.3943564212,0.099544676|C,-0.9747583825,-0.6650604775,0.07069436 54|H,-1.768633822,-1.394358278,0.099545335|O,0.3221705566,1.1509672958 ,-0.0399219226|O,0.3221715419,-1.1509675751,-0.0399213608||Version=EM6 4W-G09RevD.01|State=1-A|HF=-267.1104791|RMSD=2.671e-009|RMSF=1.247e-00 5|ZeroPoint=0.0688638|Thermal=0.0731141|Dipole=-0.2361618,-0.0000004,0 .1489128|DipoleDeriv=1.0394104,0.0000002,0.1468246,0.0000003,0.5342127 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KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Job cpu time: 0 days 0 hours 1 minutes 10.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 13:06:26 2018.