Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 904. 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 25-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Yr 3 TS Comp Lab\Exercise 2\Dioxole B3LYP 2 MO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.16707 -0.20117 -0.0231 O 0.87187 -0.68705 -0.15288 C 0.04872 0.46389 0.03916 C 2.16707 1.12894 -0.0231 H -0.7637 0.46389 -0.69258 H -0.34862 0.46389 1.06913 O 0.87188 1.61483 -0.15289 H 2.96037 1.85831 0.01743 H 2.96036 -0.93054 0.01742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3894 estimate D2E/DX2 ! ! R2 R(1,4) 1.3301 estimate D2E/DX2 ! ! R3 R(1,9) 1.0784 estimate D2E/DX2 ! ! R4 R(2,3) 1.428 estimate D2E/DX2 ! ! R5 R(3,5) 1.0934 estimate D2E/DX2 ! ! R6 R(3,6) 1.104 estimate D2E/DX2 ! ! R7 R(3,7) 1.428 estimate D2E/DX2 ! ! R8 R(4,7) 1.3894 estimate D2E/DX2 ! ! R9 R(4,8) 1.0784 estimate D2E/DX2 ! ! A1 A(2,1,4) 110.4694 estimate D2E/DX2 ! ! A2 A(2,1,9) 116.919 estimate D2E/DX2 ! ! A3 A(4,1,9) 132.5588 estimate D2E/DX2 ! ! A4 A(1,2,3) 104.0601 estimate D2E/DX2 ! ! A5 A(2,3,5) 109.7742 estimate D2E/DX2 ! ! A6 A(2,3,6) 109.4481 estimate D2E/DX2 ! ! A7 A(2,3,7) 107.4117 estimate D2E/DX2 ! ! A8 A(5,3,6) 110.9143 estimate D2E/DX2 ! ! A9 A(5,3,7) 109.7742 estimate D2E/DX2 ! ! A10 A(6,3,7) 109.448 estimate D2E/DX2 ! ! A11 A(1,4,7) 110.4695 estimate D2E/DX2 ! ! A12 A(1,4,8) 132.5587 estimate D2E/DX2 ! ! A13 A(7,4,8) 116.919 estimate D2E/DX2 ! ! A14 A(3,7,4) 104.06 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -11.3732 estimate D2E/DX2 ! ! D2 D(9,1,2,3) 170.9376 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -0.0005 estimate D2E/DX2 ! ! D4 D(2,1,4,8) -177.2023 estimate D2E/DX2 ! ! D5 D(9,1,4,7) 177.2019 estimate D2E/DX2 ! ! D6 D(9,1,4,8) 0.0 estimate D2E/DX2 ! ! D7 D(1,2,3,5) 137.496 estimate D2E/DX2 ! ! D8 D(1,2,3,6) -100.55 estimate D2E/DX2 ! ! D9 D(1,2,3,7) 18.1868 estimate D2E/DX2 ! ! D10 D(2,3,7,4) -18.187 estimate D2E/DX2 ! ! D11 D(5,3,7,4) -137.4962 estimate D2E/DX2 ! ! D12 D(6,3,7,4) 100.5499 estimate D2E/DX2 ! ! D13 D(1,4,7,3) 11.3738 estimate D2E/DX2 ! ! D14 D(8,4,7,3) -170.9374 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 2.167066 -0.201169 -0.023100 2 8 0 0.871875 -0.687050 -0.152883 3 6 0 0.048717 0.463891 0.039165 4 6 0 2.167068 1.128940 -0.023096 5 1 0 -0.763699 0.463892 -0.692582 6 1 0 -0.348615 0.463895 1.069133 7 8 0 0.871882 1.614828 -0.152886 8 1 0 2.960366 1.858307 0.017432 9 1 0 2.960359 -0.930540 0.017424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.389404 0.000000 3 C 2.221167 1.427983 0.000000 4 C 1.330109 2.234321 2.221166 0.000000 5 H 3.078944 2.071484 1.093377 3.078944 0.000000 6 H 2.822044 2.075474 1.103951 2.822040 1.809954 7 O 2.234321 2.301878 1.427985 1.389403 2.071485 8 H 2.207353 3.296914 3.228400 1.078397 4.039452 9 H 1.078396 2.109516 3.228400 2.207354 4.039450 6 7 8 9 6 H 0.000000 7 O 2.075473 0.000000 8 H 3.741633 2.109516 0.000000 9 H 3.741637 3.296914 2.788847 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981395 0.665055 0.031556 2 8 0 0.313795 1.150939 -0.098227 3 6 0 1.136956 0.000000 0.093821 4 6 0 -0.981393 -0.665054 0.031560 5 1 0 1.949372 0.000001 -0.637926 6 1 0 1.534288 -0.000003 1.123789 7 8 0 0.313794 -1.150939 -0.098230 8 1 0 -1.774690 -1.394423 0.072088 9 1 0 -1.774689 1.394424 0.072080 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9520658 8.5606237 4.5431927 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.854567132948 1.256771339494 0.059632347038 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.854567132948 1.256771339494 0.059632347038 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.854567132948 1.256771339494 0.059632347038 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.854567132948 1.256771339494 0.059632347038 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 0.592986893338 2.174959369678 -0.185621979666 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 O2 Shell 6 SP 3 bf 17 - 20 0.592986893338 2.174959369678 -0.185621979666 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 O2 Shell 7 SP 1 bf 21 - 24 0.592986893338 2.174959369678 -0.185621979666 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 0.592986893338 2.174959369678 -0.185621979666 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.148535415418 -0.000000097671 0.177296144702 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.148535415418 -0.000000097671 0.177296144702 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.148535415418 -0.000000097671 0.177296144702 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.148535415418 -0.000000097671 0.177296144702 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.854564743439 -1.256770397394 0.059639905943 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 14 SP 3 bf 47 - 50 -1.854564743439 -1.256770397394 0.059639905943 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 15 SP 1 bf 51 - 54 -1.854564743439 -1.256770397394 0.059639905943 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.854564743439 -1.256770397394 0.059639905943 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 3.683779161393 0.000001780537 -1.205505283858 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 3.683779161393 0.000001780537 -1.205505283858 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 2.899384079266 -0.000005813775 2.123653590338 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 2.899384079266 -0.000005813775 2.123653590338 0.1612777588D+00 0.1000000000D+01 Atom O7 Shell 21 S 6 bf 65 - 65 0.592984341219 -2.174959641656 -0.185627648844 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 O7 Shell 22 SP 3 bf 66 - 69 0.592984341219 -2.174959641656 -0.185627648844 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 O7 Shell 23 SP 1 bf 70 - 73 0.592984341219 -2.174959641656 -0.185627648844 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 24 D 1 bf 74 - 79 0.592984341219 -2.174959641656 -0.185627648844 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -3.353677322442 -2.635077957020 0.136226726656 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -3.353677322442 -2.635077957020 0.136226726656 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -3.353677028855 2.635079099516 0.136211608847 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -3.353677028855 2.635079099516 0.136211608847 0.1612777588D+00 0.1000000000D+01 There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6644194995 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110479150 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0088 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17676 -19.17676 -10.29283 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10933 -1.01365 -0.76948 -0.65007 -0.61312 Alpha occ. eigenvalues -- -0.53938 -0.50518 -0.45207 -0.44143 -0.38872 Alpha occ. eigenvalues -- -0.36715 -0.35246 -0.33769 -0.19593 Alpha virt. eigenvalues -- 0.03795 0.11562 0.11925 0.13058 0.14114 Alpha virt. eigenvalues -- 0.16652 0.16678 0.19472 0.32417 0.39148 Alpha virt. eigenvalues -- 0.48286 0.51816 0.53322 0.54519 0.58044 Alpha virt. eigenvalues -- 0.60432 0.62294 0.66866 0.72948 0.80967 Alpha virt. eigenvalues -- 0.82785 0.83254 0.86842 0.89892 0.96007 Alpha virt. eigenvalues -- 1.00702 1.03437 1.05747 1.05963 1.15365 Alpha virt. eigenvalues -- 1.21344 1.28707 1.39389 1.44128 1.45440 Alpha virt. eigenvalues -- 1.51822 1.57129 1.68538 1.71644 1.86116 Alpha virt. eigenvalues -- 1.91133 1.93715 1.97942 1.99320 2.06407 Alpha virt. eigenvalues -- 2.14241 2.18735 2.24271 2.26751 2.37799 Alpha virt. eigenvalues -- 2.42048 2.52263 2.55133 2.68956 2.71579 Alpha virt. eigenvalues -- 2.72856 2.86866 2.90453 3.10263 3.91133 Alpha virt. eigenvalues -- 4.02926 4.14597 4.29394 4.33729 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17676 -19.17676 -10.29283 -10.23517 -10.23427 1 1 C 1S -0.00001 -0.00001 -0.00010 0.70179 0.70217 2 2S -0.00017 0.00023 -0.00034 0.03426 0.03497 3 2PX -0.00029 0.00020 0.00006 0.00078 0.00077 4 2PY -0.00007 0.00014 0.00015 0.00042 -0.00010 5 2PZ 0.00003 -0.00003 0.00000 -0.00003 -0.00006 6 3S 0.00174 -0.00119 0.00055 -0.00468 -0.01147 7 3PX 0.00161 -0.00044 0.00114 -0.00018 0.00014 8 3PY 0.00015 -0.00051 -0.00080 -0.00011 0.00280 9 3PZ -0.00015 0.00009 0.00001 -0.00005 0.00001 10 4XX -0.00012 0.00005 0.00018 -0.00652 -0.00617 11 4YY -0.00014 -0.00002 -0.00001 -0.00659 -0.00628 12 4ZZ -0.00003 -0.00001 -0.00012 -0.00696 -0.00680 13 4XY -0.00004 0.00010 -0.00002 0.00002 -0.00004 14 4XZ 0.00001 0.00000 0.00001 -0.00005 -0.00006 15 4YZ 0.00001 -0.00001 -0.00001 0.00001 -0.00001 16 2 O 1S -0.69402 0.70981 -0.00007 0.00004 -0.00005 17 2S -0.01798 0.01850 0.00000 0.00043 0.00011 18 2PX 0.00022 -0.00020 -0.00010 0.00003 0.00003 19 2PY 0.00064 -0.00062 -0.00001 -0.00007 0.00003 20 2PZ -0.00011 0.00013 -0.00001 0.00004 -0.00001 21 3S -0.00926 0.00899 0.00124 -0.00178 0.00048 22 3PX 0.00026 -0.00011 0.00058 0.00030 0.00073 23 3PY 0.00024 -0.00032 0.00046 0.00099 0.00019 24 3PZ -0.00010 0.00001 0.00001 -0.00034 -0.00005 25 4XX 0.00573 -0.00584 -0.00023 -0.00019 -0.00051 26 4YY 0.00573 -0.00590 -0.00054 0.00014 -0.00013 27 4ZZ 0.00571 -0.00578 0.00010 0.00040 0.00020 28 4XY -0.00002 0.00000 0.00024 -0.00011 -0.00028 29 4XZ -0.00001 -0.00001 -0.00002 0.00005 0.00009 30 4YZ -0.00001 0.00002 0.00011 0.00010 0.00004 31 3 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 32 2S 0.00000 0.00036 0.04864 -0.00046 0.00000 33 2PX 0.00000 -0.00027 -0.00103 -0.00016 0.00000 34 2PY -0.00042 0.00000 0.00000 0.00000 -0.00001 35 2PZ 0.00000 -0.00009 -0.00016 -0.00008 0.00000 36 3S -0.00003 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-0.00421 0.00000 0.00000 0.00000 -0.01156 76 4ZZ -0.00580 0.00000 0.00000 0.00000 -0.00791 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S -0.00005 -0.00014 -0.00001 0.00000 -0.00257 81 2S -0.00253 -0.00349 -0.00018 -0.00007 -0.01412 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 83 2S 0.00003 0.00011 0.00015 0.00000 0.00003 71 72 73 74 75 71 3PX 0.14728 72 3PY 0.00000 0.27082 73 3PZ 0.00000 0.00000 0.42626 74 4XX 0.00000 0.00000 0.00000 0.00097 75 4YY 0.00000 0.00000 0.00000 -0.00013 0.00295 76 4ZZ 0.00000 0.00000 0.00000 0.00003 -0.00010 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S -0.00231 -0.00017 -0.00007 0.00011 0.00000 81 2S -0.00926 -0.00052 -0.00033 0.00036 0.00015 82 9 H 1S 0.00003 0.00003 0.00000 0.00000 0.00000 83 2S 0.00093 0.00135 -0.00001 -0.00001 0.00003 76 77 78 79 80 76 4ZZ 0.00070 77 4XY 0.00000 0.00164 78 4XZ 0.00000 0.00000 0.00061 79 4YZ 0.00000 0.00000 0.00000 0.00148 80 8 H 1S 0.00000 0.00002 0.00000 0.00000 0.21353 81 2S 0.00012 0.00007 0.00000 0.00000 0.09843 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00002 81 82 83 81 2S 0.11909 82 9 H 1S 0.00002 0.21353 83 2S 0.00089 0.09843 0.11909 Gross orbital populations: 1 1 1 C 1S 1.99165 2 2S 0.70769 3 2PX 0.62553 4 2PY 0.77080 5 2PZ 0.64301 6 3S 0.44912 7 3PX 0.11663 8 3PY 0.16229 9 3PZ 0.43844 10 4XX 0.01376 11 4YY 0.00874 12 4ZZ -0.02627 13 4XY 0.02045 14 4XZ 0.00897 15 4YZ 0.00898 16 2 O 1S 1.99238 17 2S 0.90235 18 2PX 0.81763 19 2PY 0.96238 20 2PZ 1.13056 21 3S 1.00046 22 3PX 0.40389 23 3PY 0.56003 24 3PZ 0.68730 25 4XX 0.01030 26 4YY -0.00009 27 4ZZ -0.01417 28 4XY 0.01075 29 4XZ 0.00485 30 4YZ 0.00407 31 3 C 1S 1.99194 32 2S 0.71050 33 2PX 0.67257 34 2PY 0.53051 35 2PZ 0.78001 36 3S 0.45825 37 3PX 0.18292 38 3PY 0.09874 39 3PZ 0.29803 40 4XX 0.00609 41 4YY 0.00369 42 4ZZ 0.00870 43 4XY 0.02469 44 4XZ 0.02008 45 4YZ 0.01138 46 4 C 1S 1.99165 47 2S 0.70769 48 2PX 0.62553 49 2PY 0.77080 50 2PZ 0.64301 51 3S 0.44912 52 3PX 0.11663 53 3PY 0.16229 54 3PZ 0.43844 55 4XX 0.01376 56 4YY 0.00874 57 4ZZ -0.02627 58 4XY 0.02045 59 4XZ 0.00897 60 4YZ 0.00898 61 5 H 1S 0.53975 62 2S 0.30149 63 6 H 1S 0.53981 64 2S 0.32559 65 7 O 1S 1.99238 66 2S 0.90235 67 2PX 0.81763 68 2PY 0.96238 69 2PZ 1.13056 70 3S 1.00046 71 3PX 0.40389 72 3PY 0.56003 73 3PZ 0.68729 74 4XX 0.01030 75 4YY -0.00009 76 4ZZ -0.01417 77 4XY 0.01075 78 4XZ 0.00485 79 4YZ 0.00407 80 8 H 1S 0.52714 81 2S 0.30800 82 9 H 1S 0.52714 83 2S 0.30800 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824606 0.249820 -0.060699 0.629360 0.004577 0.007491 2 O 0.249820 8.165783 0.264420 -0.046102 -0.032262 -0.054131 3 C -0.060699 0.264420 4.655110 -0.060699 0.370653 0.352117 4 C 0.629360 -0.046102 -0.060699 4.824607 0.004577 0.007491 5 H 0.004577 -0.032262 0.370653 0.004577 0.593375 -0.067026 6 H 0.007491 -0.054131 0.352117 0.007491 -0.067026 0.673690 7 O -0.046102 -0.042693 0.264420 0.249820 -0.032262 -0.054131 8 H -0.041800 0.002674 0.006379 0.372554 -0.000197 -0.000051 9 H 0.372554 -0.034818 0.006379 -0.041800 -0.000197 -0.000051 7 8 9 1 C -0.046102 -0.041800 0.372554 2 O -0.042693 0.002674 -0.034818 3 C 0.264420 0.006379 0.006379 4 C 0.249820 0.372554 -0.041800 5 H -0.032262 -0.000197 -0.000197 6 H -0.054131 -0.000051 -0.000051 7 O 8.165783 -0.034818 0.002674 8 H -0.034818 0.529479 0.000924 9 H 0.002674 0.000924 0.529479 Mulliken charges: 1 1 C 0.060193 2 O -0.472691 3 C 0.201920 4 C 0.060192 5 H 0.158762 6 H 0.134601 7 O -0.472691 8 H 0.164857 9 H 0.164857 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225050 2 O -0.472691 3 C 0.495283 4 C 0.225049 7 O -0.472691 Electronic spatial extent (au): = 296.4290 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5947 Y= 0.0000 Z= 0.3877 Tot= 0.7099 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0482 YY= -30.8550 ZZ= -29.5572 XY= 0.0000 XZ= -0.1000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7719 YY= -3.0348 ZZ= -1.7370 XY= 0.0000 XZ= -0.1000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1013 YYY= 0.0000 ZZZ= -0.8353 XYY= -6.3067 XXY= 0.0000 XXZ= -0.3975 XZZ= 3.2716 YZZ= 0.0000 YYZ= 0.3639 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6538 YYYY= -155.0359 ZZZZ= -35.1757 XXXY= 0.0000 XXXZ= -3.0414 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.1111 ZZZY= 0.0000 XXYY= -46.7615 XXZZ= -36.6559 YYZZ= -32.2956 XXYZ= 0.0000 YYXZ= -0.0871 ZZXY= 0.0000 N-N= 1.776644194995D+02 E-N=-9.803345386803D+02 KE= 2.647884083076D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176764 29.026881 2 O -19.176760 29.027151 3 O -10.292832 15.888546 4 O -10.235172 15.873853 5 O -10.234271 15.887496 6 O -1.109328 2.289672 7 O -1.013654 2.786235 8 O -0.769479 1.767352 9 O -0.650073 1.926323 10 O -0.613118 1.765196 11 O -0.539381 1.341811 12 O -0.505176 1.277474 13 O -0.452067 1.631042 14 O -0.441426 1.749830 15 O -0.388717 2.034619 16 O -0.367149 2.411965 17 O -0.352464 1.370640 18 O -0.337691 2.362319 19 O -0.195935 1.975798 20 V 0.037949 1.654323 21 V 0.115624 1.811107 22 V 0.119245 1.063140 23 V 0.130576 1.302959 24 V 0.141136 1.851423 25 V 0.166525 1.457527 26 V 0.166781 1.208816 27 V 0.194715 2.514338 28 V 0.324174 1.770258 29 V 0.391481 2.409911 30 V 0.482856 1.804268 31 V 0.518159 2.099196 32 V 0.533222 2.400963 33 V 0.545188 2.660751 34 V 0.580444 1.856017 35 V 0.604320 2.568093 36 V 0.622944 2.167973 37 V 0.668655 2.012115 38 V 0.729483 2.130154 39 V 0.809668 2.683039 40 V 0.827846 2.796735 41 V 0.832540 2.634027 42 V 0.868417 2.432632 43 V 0.898916 2.691943 44 V 0.960073 3.301676 45 V 1.007022 2.498169 46 V 1.034365 2.498162 47 V 1.057472 3.079495 48 V 1.059633 2.787429 49 V 1.153653 2.738153 50 V 1.213438 2.662251 51 V 1.287066 3.091264 52 V 1.393893 2.491823 53 V 1.441278 2.704951 54 V 1.454396 2.736827 55 V 1.518224 2.852360 56 V 1.571295 2.712094 57 V 1.685376 2.815787 58 V 1.716440 2.747238 59 V 1.861158 3.318927 60 V 1.911330 3.618441 61 V 1.937153 3.621092 62 V 1.979418 3.840503 63 V 1.993200 3.554401 64 V 2.064071 3.604917 65 V 2.142406 3.557262 66 V 2.187353 3.889438 67 V 2.242714 3.531723 68 V 2.267507 3.591262 69 V 2.377985 3.637125 70 V 2.420484 3.728360 71 V 2.522631 3.775863 72 V 2.551328 4.350510 73 V 2.689559 4.423515 74 V 2.715789 4.283896 75 V 2.728561 4.876734 76 V 2.868656 4.609085 77 V 2.904533 4.699992 78 V 3.102634 4.777108 79 V 3.911328 10.626522 80 V 4.029257 11.035376 81 V 4.145974 10.298831 82 V 4.293935 10.139474 83 V 4.337293 10.004327 Total kinetic energy from orbitals= 2.647884083076D+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 0.000003303 -0.000004200 -0.000000839 2 8 -0.000007675 -0.000001280 0.000007878 3 6 0.000004003 0.000000396 -0.000013434 4 6 0.000005242 0.000004677 -0.000001785 5 1 -0.000004363 0.000000100 -0.000001867 6 1 0.000006859 -0.000000164 0.000000347 7 8 -0.000008699 0.000000951 0.000008533 8 1 0.000000385 -0.000000537 0.000000468 9 1 0.000000946 0.000000057 0.000000699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013434 RMS 0.000004801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006052 RMS 0.000003056 Search for a local minimum. Step number 1 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01537 0.02290 0.02556 0.02807 0.07630 Eigenvalues --- 0.10020 0.11713 0.12022 0.15982 0.15988 Eigenvalues --- 0.22275 0.23254 0.33249 0.34425 0.36189 Eigenvalues --- 0.36189 0.38375 0.39721 0.44727 0.46928 Eigenvalues --- 0.56690 RFO step: Lambda= 0.00000000D+00 EMin= 1.53672437D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002402 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 2.62559 0.00000 0.00000 0.00001 0.00001 2.62560 R2 2.51354 0.00001 0.00000 0.00001 0.00001 2.51355 R3 2.03787 0.00000 0.00000 0.00000 0.00000 2.03788 R4 2.69850 0.00000 0.00000 -0.00001 -0.00001 2.69849 R5 2.06618 0.00000 0.00000 0.00001 0.00001 2.06620 R6 2.08616 0.00000 0.00000 -0.00001 -0.00001 2.08616 R7 2.69850 0.00000 0.00000 -0.00001 -0.00001 2.69849 R8 2.62559 0.00001 0.00000 0.00001 0.00001 2.62560 R9 2.03788 0.00000 0.00000 0.00000 0.00000 2.03788 A1 1.92805 0.00000 0.00000 0.00000 0.00000 1.92806 A2 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A3 2.31359 0.00000 0.00000 -0.00001 -0.00001 2.31358 A4 1.81619 0.00000 0.00000 0.00000 0.00000 1.81619 A5 1.91592 0.00000 0.00000 0.00004 0.00004 1.91596 A6 1.91023 -0.00001 0.00000 -0.00006 -0.00006 1.91017 A7 1.87469 0.00001 0.00000 0.00003 0.00003 1.87472 A8 1.93582 0.00000 0.00000 0.00002 0.00002 1.93584 A9 1.91592 0.00000 0.00000 0.00004 0.00004 1.91596 A10 1.91023 -0.00001 0.00000 -0.00006 -0.00006 1.91017 A11 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A12 2.31359 0.00000 0.00000 0.00000 0.00000 2.31358 A13 2.04062 0.00000 0.00000 0.00000 0.00000 2.04063 A14 1.81619 0.00000 0.00000 0.00000 0.00000 1.81619 D1 -0.19850 0.00000 0.00000 0.00005 0.00005 -0.19845 D2 2.98342 0.00000 0.00000 0.00002 0.00002 2.98345 D3 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D4 -3.09276 0.00000 0.00000 -0.00003 -0.00003 -3.09280 D5 3.09276 0.00000 0.00000 0.00005 0.00005 3.09280 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 2.39976 0.00000 0.00000 0.00000 0.00000 2.39976 D8 -1.75493 0.00000 0.00000 0.00001 0.00001 -1.75492 D9 0.31742 0.00000 0.00000 -0.00009 -0.00009 0.31733 D10 -0.31742 0.00000 0.00000 0.00009 0.00009 -0.31733 D11 -2.39976 0.00000 0.00000 0.00001 0.00001 -2.39975 D12 1.75493 0.00000 0.00000 0.00000 0.00000 1.75493 D13 0.19851 0.00000 0.00000 -0.00007 -0.00007 0.19844 D14 -2.98342 0.00000 0.00000 -0.00003 -0.00003 -2.98345 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000079 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-1.406548D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3894 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3301 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0784 -DE/DX = 0.0 ! ! R4 R(2,3) 1.428 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0934 -DE/DX = 0.0 ! ! R6 R(3,6) 1.104 -DE/DX = 0.0 ! ! R7 R(3,7) 1.428 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3894 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0784 -DE/DX = 0.0 ! ! A1 A(2,1,4) 110.4694 -DE/DX = 0.0 ! ! A2 A(2,1,9) 116.919 -DE/DX = 0.0 ! ! A3 A(4,1,9) 132.5588 -DE/DX = 0.0 ! ! A4 A(1,2,3) 104.0601 -DE/DX = 0.0 ! ! A5 A(2,3,5) 109.7742 -DE/DX = 0.0 ! ! A6 A(2,3,6) 109.4481 -DE/DX = 0.0 ! ! A7 A(2,3,7) 107.4117 -DE/DX = 0.0 ! ! A8 A(5,3,6) 110.9143 -DE/DX = 0.0 ! ! A9 A(5,3,7) 109.7742 -DE/DX = 0.0 ! ! A10 A(6,3,7) 109.448 -DE/DX = 0.0 ! ! A11 A(1,4,7) 110.4695 -DE/DX = 0.0 ! ! A12 A(1,4,8) 132.5587 -DE/DX = 0.0 ! ! A13 A(7,4,8) 116.919 -DE/DX = 0.0 ! ! A14 A(3,7,4) 104.06 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -11.3732 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) 170.9376 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -0.0005 -DE/DX = 0.0 ! ! D4 D(2,1,4,8) -177.2023 -DE/DX = 0.0 ! ! D5 D(9,1,4,7) 177.2019 -DE/DX = 0.0 ! ! D6 D(9,1,4,8) 0.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,5) 137.496 -DE/DX = 0.0 ! ! D8 D(1,2,3,6) -100.55 -DE/DX = 0.0 ! ! D9 D(1,2,3,7) 18.1868 -DE/DX = 0.0 ! ! D10 D(2,3,7,4) -18.187 -DE/DX = 0.0 ! ! D11 D(5,3,7,4) -137.4962 -DE/DX = 0.0 ! ! D12 D(6,3,7,4) 100.5499 -DE/DX = 0.0 ! ! D13 D(1,4,7,3) 11.3738 -DE/DX = 0.0 ! ! D14 D(8,4,7,3) -170.9374 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.167066 -0.201169 -0.023100 2 8 0 0.871875 -0.687050 -0.152883 3 6 0 0.048717 0.463891 0.039165 4 6 0 2.167068 1.128940 -0.023096 5 1 0 -0.763699 0.463892 -0.692582 6 1 0 -0.348615 0.463895 1.069133 7 8 0 0.871882 1.614828 -0.152886 8 1 0 2.960366 1.858307 0.017432 9 1 0 2.960359 -0.930540 0.017424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.389404 0.000000 3 C 2.221167 1.427983 0.000000 4 C 1.330109 2.234321 2.221166 0.000000 5 H 3.078944 2.071484 1.093377 3.078944 0.000000 6 H 2.822044 2.075474 1.103951 2.822040 1.809954 7 O 2.234321 2.301878 1.427985 1.389403 2.071485 8 H 2.207353 3.296914 3.228400 1.078397 4.039452 9 H 1.078396 2.109516 3.228400 2.207354 4.039450 6 7 8 9 6 H 0.000000 7 O 2.075473 0.000000 8 H 3.741633 2.109516 0.000000 9 H 3.741637 3.296914 2.788847 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981395 0.665055 0.031556 2 8 0 0.313795 1.150939 -0.098227 3 6 0 1.136956 0.000000 0.093821 4 6 0 -0.981393 -0.665054 0.031560 5 1 0 1.949372 0.000001 -0.637926 6 1 0 1.534288 -0.000003 1.123789 7 8 0 0.313794 -1.150939 -0.098230 8 1 0 -1.774690 -1.394423 0.072088 9 1 0 -1.774689 1.394424 0.072080 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9520658 8.5606237 4.5431927 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RB3LYP|6-31G(d)|C3H4O2|ST3515|25-J an-2018|0||# opt b3lyp/6-31g(d) geom=connectivity gfprint integral=gri d=ultrafine pop=full||Title Card Required||0,1|C,2.16706589,-0.2011694 1,-0.02310019|O,0.87187489,-0.68705041,-0.15288319|C,0.04871689,0.4638 9059,0.03916481|C,2.16706789,1.12893959,-0.02309619|H,-0.76369911,0.46 389159,-0.69258219|H,-0.34861511,0.46389459,1.06913281|O,0.87188189,1. 61482759,-0.15288619|H,2.96036589,1.85830659,0.01743181|H,2.96035889,- 0.93054041,0.01742381||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1104 792|RMSD=9.223e-009|RMSF=4.801e-006|Dipole=0.2339538,-0.0000004,0.1525 274|Quadrupole=3.5477833,-2.2563322,-1.2914511,-0.0000201,0.0743521,0. 0000136|PG=C01 [X(C3H4O2)]||@ ERROR IS THE FORCE THAT WELDS MEN TOGETHER.... TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH. TOLSTOI,MY RELIGION Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 11:26:26 2018.