Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10023686/Gau-12738.inp" -scrdir="/home/scan-user-1/run/10023686/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 12739. 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: ES64L-G09RevD.01 24-Apr-2013 7-Dec-2016 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3175783.cx1b/rwf ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ---------------------------------------------------------------------- optimisation of B3LYP optimised 13 dioxole using B3LYP (break symmetry ) ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.15116 0. 0.11213 C 0.98774 -0.6643 0.05903 C 0.98774 0.6643 0.05902 H -1.54342 -0.00002 1.18511 H 1.78166 -1.39395 0.11805 H 1.78166 1.39395 0.11805 H -2.01558 0.00002 -0.61853 O -0.30939 -1.15694 -0.11217 O -0.30939 1.15694 -0.11213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1424 estimate D2E/DX2 ! ! R2 R(1,7) 1.1319 estimate D2E/DX2 ! ! R3 R(1,8) 1.4482 estimate D2E/DX2 ! ! R4 R(1,9) 1.4482 estimate D2E/DX2 ! ! R5 R(2,3) 1.3286 estimate D2E/DX2 ! ! R6 R(2,5) 1.0799 estimate D2E/DX2 ! ! R7 R(2,8) 1.3981 estimate D2E/DX2 ! ! R8 R(3,6) 1.0799 estimate D2E/DX2 ! ! R9 R(3,9) 1.398 estimate D2E/DX2 ! ! A1 A(4,1,7) 110.1251 estimate D2E/DX2 ! ! A2 A(4,1,8) 110.1827 estimate D2E/DX2 ! ! A3 A(4,1,9) 110.183 estimate D2E/DX2 ! ! A4 A(7,1,8) 110.1169 estimate D2E/DX2 ! ! A5 A(7,1,9) 110.1164 estimate D2E/DX2 ! ! A6 A(8,1,9) 106.0435 estimate D2E/DX2 ! ! A7 A(3,2,5) 132.5059 estimate D2E/DX2 ! ! A8 A(3,2,8) 110.6327 estimate D2E/DX2 ! ! A9 A(5,2,8) 116.7895 estimate D2E/DX2 ! ! A10 A(2,3,6) 132.5058 estimate D2E/DX2 ! ! A11 A(2,3,9) 110.6328 estimate D2E/DX2 ! ! A12 A(6,3,9) 116.7896 estimate D2E/DX2 ! ! A13 A(1,8,2) 103.8164 estimate D2E/DX2 ! ! A14 A(1,9,3) 103.8171 estimate D2E/DX2 ! ! D1 D(4,1,8,2) -97.6398 estimate D2E/DX2 ! ! D2 D(7,1,8,2) 140.6895 estimate D2E/DX2 ! ! D3 D(9,1,8,2) 21.5821 estimate D2E/DX2 ! ! D4 D(4,1,9,3) 97.6408 estimate D2E/DX2 ! ! D5 D(7,1,9,3) -140.6886 estimate D2E/DX2 ! ! D6 D(8,1,9,3) -21.5809 estimate D2E/DX2 ! ! D7 D(5,2,3,6) -0.001 estimate D2E/DX2 ! ! D8 D(5,2,3,9) 176.7352 estimate D2E/DX2 ! ! D9 D(8,2,3,6) -176.7338 estimate D2E/DX2 ! ! D10 D(8,2,3,9) 0.0024 estimate D2E/DX2 ! ! D11 D(3,2,8,1) -13.6768 estimate D2E/DX2 ! ! D12 D(5,2,8,1) 169.0209 estimate D2E/DX2 ! ! D13 D(2,3,9,1) 13.6733 estimate D2E/DX2 ! ! D14 D(6,3,9,1) -169.0217 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 -1.151157 0.000000 0.112131 2 6 0 0.987742 -0.664302 0.059028 3 6 0 0.987742 0.664303 0.059021 4 1 0 -1.543415 -0.000021 1.185113 5 1 0 1.781656 -1.393947 0.118050 6 1 0 1.781655 1.393948 0.118049 7 1 0 -2.015582 0.000020 -0.618529 8 8 0 -0.309392 -1.156943 -0.112169 9 8 0 -0.309392 1.156942 -0.112127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.240314 0.000000 3 C 2.240314 1.328605 0.000000 4 H 1.142435 2.848876 2.848888 0.000000 5 H 3.247232 1.079891 2.206848 3.760020 0.000000 6 H 3.247231 2.206847 1.079891 3.760035 2.787895 7 H 1.131855 3.149661 3.149651 1.864421 4.111534 8 O 1.448239 1.398056 2.242499 2.131718 2.116992 9 O 1.448232 2.242494 1.398049 2.131715 3.306433 6 7 8 9 6 H 0.000000 7 H 4.111519 0.000000 8 O 3.306437 2.122745 0.000000 9 O 2.116986 2.122733 2.313885 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 1.150081 -0.000003 0.113388 2 6 0 -0.988179 0.664303 0.038911 3 6 0 -0.988181 -0.664302 0.038889 4 1 0 1.531592 0.000006 1.190238 5 1 0 -1.782643 1.393948 0.090001 6 1 0 -1.782645 -1.393947 0.089968 7 1 0 2.021768 -0.000016 -0.608594 8 8 0 0.310602 1.156944 -0.119304 9 8 0 0.310599 -1.156941 -0.119288 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7528606 8.4538998 4.4878134 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.173338064942 -0.000005179533 0.214271474034 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 2.173338064942 -0.000005179533 0.214271474034 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 2.173338064942 -0.000005179533 0.214271474034 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.173338064942 -0.000005179533 0.214271474034 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.867388465576 1.255350187355 0.073530640440 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.867388465576 1.255350187355 0.073530640440 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.867388465576 1.255350187355 0.073530640440 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.867388465576 1.255350187355 0.073530640440 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.867391389081 -1.255349401113 0.073488882149 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 -1.867391389081 -1.255349401113 0.073488882149 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 -1.867391389081 -1.255349401113 0.073488882149 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.867391389081 -1.255349401113 0.073488882149 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 2.894289478705 0.000010502644 2.249223150084 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 2.894289478705 0.000010502644 2.249223150084 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -3.368706935550 2.634180141796 0.170076819189 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -3.368706935550 2.634180141796 0.170076819189 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -3.368711439108 -2.634177895082 0.170015080344 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -3.368711439108 -2.634177895082 0.170015080344 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 3.820587217100 -0.000029474867 -1.150075327350 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 3.820587217100 -0.000029474867 -1.150075327350 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 0.586952583758 2.186307169632 -0.225451444105 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 0.586952583758 2.186307169632 -0.225451444105 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 0.586952583758 2.186307169632 -0.225451444105 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 0.586952583758 2.186307169632 -0.225451444105 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 0.586946468385 -2.186301783975 -0.225421768645 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 0.586946468385 -2.186301783975 -0.225421768645 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 0.586946468385 -2.186301783975 -0.225421768645 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 0.586946468385 -2.186301783975 -0.225421768645 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 176.1267841013 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= 2.25D-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) = -267.107830590 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17838 -19.17837 -10.30309 -10.23628 -10.23537 Alpha occ. eigenvalues -- -1.10052 -1.00771 -0.76573 -0.64769 -0.60832 Alpha occ. eigenvalues -- -0.53596 -0.49644 -0.44969 -0.43953 -0.38823 Alpha occ. eigenvalues -- -0.36691 -0.35053 -0.33266 -0.19969 Alpha virt. eigenvalues -- 0.03560 0.10850 0.11019 0.12606 0.13563 Alpha virt. eigenvalues -- 0.15428 0.16257 0.18667 0.31957 0.38884 Alpha virt. eigenvalues -- 0.48270 0.51705 0.53239 0.53865 0.57913 Alpha virt. eigenvalues -- 0.60437 0.62381 0.66888 0.72465 0.78715 Alpha virt. eigenvalues -- 0.81354 0.82800 0.86823 0.88498 0.95596 Alpha virt. eigenvalues -- 1.00692 1.03508 1.05690 1.06238 1.15568 Alpha virt. eigenvalues -- 1.20683 1.27475 1.39194 1.43406 1.47391 Alpha virt. eigenvalues -- 1.52342 1.57042 1.68001 1.71502 1.83745 Alpha virt. eigenvalues -- 1.90839 1.90876 1.93972 1.96137 2.03829 Alpha virt. eigenvalues -- 2.12686 2.17344 2.23757 2.26695 2.37014 Alpha virt. eigenvalues -- 2.39304 2.50662 2.53719 2.68073 2.69912 Alpha virt. eigenvalues -- 2.72429 2.85161 2.89644 3.09566 3.88208 Alpha virt. eigenvalues -- 4.01823 4.13964 4.28033 4.33514 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17838 -19.17837 -10.30309 -10.23628 -10.23537 1 1 C 1S 0.00000 0.00003 0.99309 0.00000 0.00000 2 2S 0.00005 0.00030 0.04813 -0.00045 0.00000 3 2PX -0.00004 -0.00025 -0.00098 -0.00013 0.00000 4 2PY -0.00039 0.00006 0.00000 0.00000 -0.00001 5 2PZ -0.00002 -0.00011 -0.00018 -0.00009 0.00000 6 3S -0.00041 -0.00270 -0.01308 0.00241 0.00000 7 3PX 0.00011 0.00069 0.00067 -0.00184 0.00000 8 3PY 0.00109 -0.00017 0.00000 0.00000 -0.00023 9 3PZ 0.00006 0.00039 -0.00039 0.00034 0.00000 10 4XX 0.00003 0.00021 -0.00863 0.00025 0.00000 11 4YY 0.00006 0.00040 -0.00864 0.00003 0.00000 12 4ZZ 0.00001 0.00007 -0.00873 -0.00011 0.00000 13 4XY 0.00021 -0.00003 0.00000 0.00000 -0.00007 14 4XZ 0.00001 0.00005 0.00001 0.00008 0.00000 15 4YZ 0.00008 -0.00001 0.00000 0.00000 0.00004 16 2 C 1S -0.00001 0.00000 -0.00009 0.70141 0.70255 17 2S -0.00012 0.00024 -0.00034 0.03421 0.03496 18 2PX -0.00025 0.00024 0.00004 0.00075 0.00074 19 2PY -0.00005 0.00014 0.00014 0.00041 -0.00011 20 2PZ 0.00003 -0.00004 -0.00001 -0.00004 -0.00007 21 3S 0.00153 -0.00139 0.00054 -0.00470 -0.01157 22 3PX 0.00150 -0.00065 0.00108 -0.00021 0.00009 23 3PY 0.00009 -0.00050 -0.00075 -0.00011 0.00282 24 3PZ -0.00016 0.00013 0.00001 -0.00005 0.00002 25 4XX -0.00012 0.00008 0.00017 -0.00653 -0.00619 26 4YY -0.00014 0.00000 -0.00001 -0.00657 -0.00628 27 4ZZ -0.00004 0.00000 -0.00012 -0.00694 -0.00679 28 4XY -0.00003 0.00011 -0.00002 0.00002 -0.00005 29 4XZ 0.00002 0.00000 0.00001 -0.00006 -0.00007 30 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00001 31 3 C 1S 0.00001 -0.00001 -0.00009 0.70222 -0.70175 32 2S 0.00019 0.00019 -0.00034 0.03425 -0.03493 33 2PX 0.00031 0.00016 0.00004 0.00075 -0.00074 34 2PY -0.00009 -0.00012 -0.00014 -0.00041 -0.00011 35 2PZ -0.00004 -0.00003 -0.00001 -0.00004 0.00007 36 3S -0.00187 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0.00000 0.00000 74 3S 0.00000 0.00000 0.00000 -0.04088 0.45184 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 0.00003 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00060 0.00168 79 4YY 0.00000 0.00000 0.00000 -0.00043 -0.00415 80 4ZZ 0.00000 0.00000 0.00000 -0.00038 -0.00595 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 0.53634 72 2PY 0.00000 0.66477 73 2PZ 0.00000 0.00000 0.81915 74 3S 0.00000 0.00000 0.00000 0.73768 75 3PX 0.14040 0.00000 0.00000 0.00000 0.14876 76 3PY 0.00000 0.21342 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.29279 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00138 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01137 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00836 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 0.27410 77 3PZ 0.00000 0.42123 78 4XX 0.00000 0.00000 0.00095 79 4YY 0.00000 0.00000 -0.00010 0.00290 80 4ZZ 0.00000 0.00000 0.00002 -0.00009 0.00075 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 81 4XY 0.00160 82 4XZ 0.00000 0.00060 83 4YZ 0.00000 0.00000 0.00144 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70713 3 2PX 0.66002 4 2PY 0.51891 5 2PZ 0.75537 6 3S 0.49616 7 3PX 0.19311 8 3PY 0.10332 9 3PZ 0.30855 10 4XX 0.00677 11 4YY 0.00273 12 4ZZ 0.00782 13 4XY 0.02334 14 4XZ 0.01813 15 4YZ 0.01073 16 2 C 1S 1.99166 17 2S 0.70811 18 2PX 0.62294 19 2PY 0.77051 20 2PZ 0.64134 21 3S 0.45099 22 3PX 0.11920 23 3PY 0.16235 24 3PZ 0.43569 25 4XX 0.01321 26 4YY 0.00875 27 4ZZ -0.02610 28 4XY 0.02021 29 4XZ 0.00865 30 4YZ 0.00891 31 3 C 1S 1.99166 32 2S 0.70811 33 2PX 0.62295 34 2PY 0.77051 35 2PZ 0.64134 36 3S 0.45098 37 3PX 0.11920 38 3PY 0.16235 39 3PZ 0.43569 40 4XX 0.01321 41 4YY 0.00875 42 4ZZ -0.02610 43 4XY 0.02021 44 4XZ 0.00865 45 4YZ 0.00891 46 4 H 1S 0.52538 47 2S 0.34224 48 5 H 1S 0.52634 49 2S 0.30781 50 6 H 1S 0.52634 51 2S 0.30781 52 7 H 1S 0.52489 53 2S 0.31509 54 8 O 1S 1.99242 55 2S 0.90441 56 2PX 0.81208 57 2PY 0.96014 58 2PZ 1.12496 59 3S 1.00585 60 3PX 0.40740 61 3PY 0.56424 62 3PZ 0.68709 63 4XX 0.01032 64 4YY -0.00023 65 4ZZ -0.01432 66 4XY 0.01050 67 4XZ 0.00471 68 4YZ 0.00401 69 9 O 1S 1.99242 70 2S 0.90441 71 2PX 0.81208 72 2PY 0.96014 73 2PZ 1.12496 74 3S 1.00585 75 3PX 0.40739 76 3PY 0.56424 77 3PZ 0.68709 78 4XX 0.01032 79 4YY -0.00023 80 4ZZ -0.01432 81 4XY 0.01050 82 4XZ 0.00471 83 4YZ 0.00401 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.686937 -0.058382 -0.058384 0.341788 0.006064 0.006064 2 C -0.058382 4.827032 0.624344 0.007141 0.372063 -0.041817 3 C -0.058384 0.624344 4.827020 0.007142 -0.041817 0.372062 4 H 0.341788 0.007141 0.007142 0.674263 -0.000017 -0.000017 5 H 0.006064 0.372063 -0.041817 -0.000017 0.528954 0.000912 6 H 0.006064 -0.041817 0.372062 -0.000017 0.000912 0.528954 7 H 0.364698 0.004109 0.004108 -0.061529 -0.000172 -0.000172 8 O 0.257647 0.246730 -0.044783 -0.050576 -0.034460 0.002626 9 O 0.257647 -0.044783 0.246734 -0.050577 0.002626 -0.034461 7 8 9 1 C 0.364698 0.257647 0.257647 2 C 0.004109 0.246730 -0.044783 3 C 0.004108 -0.044783 0.246734 4 H -0.061529 -0.050576 -0.050577 5 H -0.000172 -0.034460 0.002626 6 H -0.000172 0.002626 -0.034461 7 H 0.587392 -0.029227 -0.029228 8 O -0.029227 8.169297 -0.043676 9 O -0.029228 -0.043676 8.169294 Mulliken charges: 1 1 C 0.195921 2 C 0.063563 3 C 0.063572 4 H 0.132382 5 H 0.165847 6 H 0.165848 7 H 0.160021 8 O -0.473579 9 O -0.473576 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.488324 2 C 0.229411 3 C 0.229420 8 O -0.473579 9 O -0.473576 Electronic spatial extent (au): = 300.3257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5854 Y= 0.0000 Z= 0.4931 Tot= 0.7655 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8434 YY= -30.9976 ZZ= -29.6812 XY= 0.0000 XZ= -0.0893 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9973 YY= -3.1569 ZZ= -1.8404 XY= 0.0000 XZ= -0.0893 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1815 YYY= -0.0001 ZZZ= -0.9557 XYY= -6.5163 XXY= -0.0001 XXZ= -0.4002 XZZ= 3.1702 YZZ= 0.0000 YYZ= 0.4113 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -165.9258 YYYY= -156.3129 ZZZZ= -36.5399 XXXY= 0.0000 XXXZ= -3.6974 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 0.2502 ZZZY= 0.0000 XXYY= -47.5427 XXZZ= -37.3531 YYZZ= -32.7502 XXYZ= 0.0001 YYXZ= -0.1570 ZZXY= 0.0000 N-N= 1.761267841013D+02 E-N=-9.771368545075D+02 KE= 2.645794506644D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.178375 29.027693 2 O -19.178371 29.027976 3 O -10.303088 15.891299 4 O -10.236281 15.874012 5 O -10.235370 15.887787 6 O -1.100517 2.288986 7 O -1.007707 2.785056 8 O -0.765732 1.769273 9 O -0.647688 1.914562 10 O -0.608321 1.745030 11 O -0.535962 1.322780 12 O -0.496438 1.290225 13 O -0.449693 1.645326 14 O -0.439525 1.706936 15 O -0.388234 2.036632 16 O -0.366906 2.393770 17 O -0.350528 1.351454 18 O -0.332662 2.375535 19 O -0.199689 1.955396 20 V 0.035600 1.648615 21 V 0.108497 1.880656 22 V 0.110186 1.060178 23 V 0.126063 1.624317 24 V 0.135631 1.611287 25 V 0.154280 1.321936 26 V 0.162574 1.426321 27 V 0.186668 2.504071 28 V 0.319565 1.895351 29 V 0.388842 2.288642 30 V 0.482700 1.780424 31 V 0.517051 2.184293 32 V 0.532392 2.272945 33 V 0.538651 2.609241 34 V 0.579130 1.808542 35 V 0.604366 2.537378 36 V 0.623808 2.173662 37 V 0.668877 2.014295 38 V 0.724647 2.161826 39 V 0.787155 2.629717 40 V 0.813536 2.538434 41 V 0.828005 2.798557 42 V 0.868229 2.439397 43 V 0.884981 2.643102 44 V 0.955965 3.241391 45 V 1.006917 2.527576 46 V 1.035080 2.478573 47 V 1.056905 3.049000 48 V 1.062383 2.820531 49 V 1.155678 2.716800 50 V 1.206834 2.680500 51 V 1.274753 3.111754 52 V 1.391943 2.491493 53 V 1.434056 2.699627 54 V 1.473914 2.742819 55 V 1.523420 2.866254 56 V 1.570416 2.705541 57 V 1.680014 2.822178 58 V 1.715018 2.761769 59 V 1.837450 3.227628 60 V 1.908394 3.577876 61 V 1.908755 3.617202 62 V 1.939719 3.768290 63 V 1.961371 3.544164 64 V 2.038287 3.555168 65 V 2.126859 3.530048 66 V 2.173438 3.887890 67 V 2.237573 3.519871 68 V 2.266951 3.575145 69 V 2.370139 3.632486 70 V 2.393040 3.686305 71 V 2.506625 3.753209 72 V 2.537186 4.311098 73 V 2.680727 4.194997 74 V 2.699125 4.413962 75 V 2.724287 4.862441 76 V 2.851612 4.620410 77 V 2.896437 4.678710 78 V 3.095663 4.752254 79 V 3.882078 10.576045 80 V 4.018227 10.996074 81 V 4.139637 10.231309 82 V 4.280327 10.132040 83 V 4.335136 9.994811 Total kinetic energy from orbitals= 2.645794506644D+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 -0.005122354 -0.000002355 -0.002482137 2 6 -0.005555565 -0.003119739 -0.001203523 3 6 -0.005554764 0.003117443 -0.001197455 4 1 0.009562509 0.000000643 -0.019698009 5 1 -0.000910742 0.000543379 -0.000053616 6 1 -0.000910585 -0.000543061 -0.000052992 7 1 0.019263443 -0.000001183 0.013995661 8 8 -0.005385952 0.010851796 0.005348404 9 8 -0.005385990 -0.010846923 0.005343667 ------------------------------------------------------------------- Cartesian Forces: Max 0.019698009 RMS 0.007492500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023746757 RMS 0.006702313 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 --- 0.01353 0.02226 0.02524 0.02804 0.07631 Eigenvalues --- 0.09938 0.11489 0.11791 0.15975 0.15984 Eigenvalues --- 0.22160 0.23163 0.29394 0.30391 0.36007 Eigenvalues --- 0.36008 0.36095 0.37151 0.43153 0.45428 Eigenvalues --- 0.56890 RFO step: Lambda=-5.25718344D-03 EMin= 1.35272457D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02728921 RMS(Int)= 0.00024305 Iteration 2 RMS(Cart)= 0.00018798 RMS(Int)= 0.00009255 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.15889 -0.02178 0.00000 -0.07281 -0.07281 2.08608 R2 2.13890 -0.02375 0.00000 -0.07681 -0.07681 2.06209 R3 2.73677 -0.01444 0.00000 -0.03837 -0.03833 2.69845 R4 2.73676 -0.01444 0.00000 -0.03836 -0.03832 2.69844 R5 2.51070 0.00038 0.00000 0.00172 0.00167 2.51237 R6 2.04070 -0.00104 0.00000 -0.00285 -0.00285 2.03785 R7 2.64194 -0.00693 0.00000 -0.01441 -0.01443 2.62752 R8 2.04070 -0.00104 0.00000 -0.00284 -0.00284 2.03785 R9 2.64193 -0.00692 0.00000 -0.01440 -0.01442 2.62751 A1 1.92205 0.00216 0.00000 0.01381 0.01376 1.93580 A2 1.92305 -0.00268 0.00000 -0.01712 -0.01708 1.90598 A3 1.92306 -0.00268 0.00000 -0.01713 -0.01708 1.90597 A4 1.92190 -0.00214 0.00000 -0.00528 -0.00528 1.91662 A5 1.92189 -0.00214 0.00000 -0.00527 -0.00527 1.91663 A6 1.85081 0.00757 0.00000 0.03110 0.03117 1.88197 A7 2.31266 0.00088 0.00000 0.00176 0.00185 2.31451 A8 1.93090 -0.00124 0.00000 -0.00034 -0.00054 1.93036 A9 2.03836 0.00038 0.00000 -0.00104 -0.00095 2.03741 A10 2.31266 0.00088 0.00000 0.00176 0.00184 2.31451 A11 1.93091 -0.00124 0.00000 -0.00034 -0.00054 1.93036 A12 2.03836 0.00038 0.00000 -0.00104 -0.00095 2.03741 A13 1.81194 -0.00225 0.00000 -0.00789 -0.00802 1.80391 A14 1.81195 -0.00225 0.00000 -0.00790 -0.00804 1.80391 D1 -1.70414 -0.00010 0.00000 -0.01624 -0.01619 -1.72032 D2 2.45549 0.00037 0.00000 -0.01880 -0.01883 2.43667 D3 0.37668 -0.00033 0.00000 -0.02772 -0.02792 0.34876 D4 1.70415 0.00010 0.00000 0.01622 0.01616 1.72032 D5 -2.45548 -0.00037 0.00000 0.01878 0.01880 -2.43667 D6 -0.37666 0.00033 0.00000 0.02769 0.02789 -0.34877 D7 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D8 3.08461 0.00074 0.00000 0.00855 0.00848 3.09309 D9 -3.08459 -0.00074 0.00000 -0.00859 -0.00853 -3.09311 D10 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00002 D11 -0.23871 0.00154 0.00000 0.02214 0.02199 -0.21671 D12 2.94997 0.00090 0.00000 0.01494 0.01486 2.96483 D13 0.23864 -0.00154 0.00000 -0.02206 -0.02191 0.21674 D14 -2.94998 -0.00090 0.00000 -0.01491 -0.01483 -2.96481 Item Value Threshold Converged? Maximum Force 0.023747 0.000450 NO RMS Force 0.006702 0.000300 NO Maximum Displacement 0.098600 0.001800 NO RMS Displacement 0.027317 0.001200 NO Predicted change in Energy=-2.683655D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.137465 0.000001 0.109709 2 6 0 0.970887 -0.664745 0.058419 3 6 0 0.970885 0.664744 0.058436 4 1 0 -1.513115 -0.000001 1.147734 5 1 0 1.762631 -1.394838 0.113386 6 1 0 1.762627 1.394837 0.113424 7 1 0 -1.963405 0.000002 -0.603426 8 8 0 -0.321595 -1.153989 -0.094562 9 8 0 -0.321593 1.153989 -0.094552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.211259 0.000000 3 C 2.211255 1.329489 0.000000 4 H 1.103906 2.792625 2.792617 0.000000 5 H 3.218096 1.078385 2.207206 3.707553 0.000000 6 H 3.218091 2.207205 1.078385 3.707540 2.789674 7 H 1.091210 3.080584 3.080584 1.808126 4.042616 8 O 1.427958 1.390422 2.236449 2.072367 2.108376 9 O 1.427955 2.236447 1.390419 2.072364 3.299052 6 7 8 9 6 H 0.000000 7 H 4.042617 0.000000 8 O 3.299053 2.070309 0.000000 9 O 2.108372 2.070310 2.307978 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 1.129479 0.000001 0.103285 2 6 0 -0.978348 0.664742 0.033663 3 6 0 -0.978343 -0.664747 0.033670 4 1 0 1.496086 -0.000003 1.144538 5 1 0 -1.770542 1.394833 0.081747 6 1 0 -1.770531 -1.394842 0.081765 7 1 0 1.961592 0.000007 -0.602639 8 8 0 0.315415 1.153991 -0.108066 9 8 0 0.315418 -1.153987 -0.108073 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0025740 8.5155136 4.5511647 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 177.7080376594 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000585 -0.000002 Ang= -0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110420187 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002596124 -0.000000804 0.001156740 2 6 0.000426535 -0.002121423 -0.000052475 3 6 0.000429184 0.002120831 -0.000054131 4 1 -0.000149374 -0.000000265 0.000182670 5 1 0.000368356 0.000260864 -0.000081547 6 1 0.000368486 -0.000260962 -0.000082045 7 1 -0.000646085 0.000000360 -0.000937038 8 8 0.000900610 0.002714467 -0.000066524 9 8 0.000898411 -0.002713069 -0.000065650 ------------------------------------------------------------------- Cartesian Forces: Max 0.002714467 RMS 0.001147885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002654209 RMS 0.000839499 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.59D-03 DEPred=-2.68D-03 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 5.0454D-01 4.3316D-01 Trust test= 9.65D-01 RLast= 1.44D-01 DXMaxT set to 4.33D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01325 0.02220 0.02523 0.02804 0.07498 Eigenvalues --- 0.09851 0.11684 0.11995 0.15982 0.15989 Eigenvalues --- 0.22223 0.23515 0.29549 0.31974 0.35707 Eigenvalues --- 0.36008 0.36023 0.37233 0.43200 0.45553 Eigenvalues --- 0.56889 RFO step: Lambda=-1.00816014D-04 EMin= 1.32451031D-02 Quartic linear search produced a step of -0.04123. Iteration 1 RMS(Cart)= 0.00595991 RMS(Int)= 0.00002326 Iteration 2 RMS(Cart)= 0.00002374 RMS(Int)= 0.00001197 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08608 0.00022 0.00300 -0.00388 -0.00087 2.08521 R2 2.06209 0.00110 0.00317 -0.00137 0.00180 2.06388 R3 2.69845 -0.00007 0.00158 -0.00243 -0.00085 2.69760 R4 2.69844 -0.00007 0.00158 -0.00243 -0.00085 2.69760 R5 2.51237 0.00047 -0.00007 0.00075 0.00068 2.51304 R6 2.03785 0.00009 0.00012 0.00006 0.00018 2.03803 R7 2.62752 0.00023 0.00059 -0.00045 0.00014 2.62766 R8 2.03785 0.00009 0.00012 0.00006 0.00018 2.03803 R9 2.62751 0.00024 0.00059 -0.00044 0.00015 2.62766 A1 1.93580 0.00006 -0.00057 0.00387 0.00329 1.93910 A2 1.90598 0.00067 0.00070 0.00232 0.00303 1.90900 A3 1.90597 0.00067 0.00070 0.00232 0.00303 1.90901 A4 1.91662 0.00059 0.00022 0.00012 0.00031 1.91694 A5 1.91663 0.00059 0.00022 0.00011 0.00031 1.91694 A6 1.88197 -0.00265 -0.00129 -0.00908 -0.01038 1.87160 A7 2.31451 0.00005 -0.00008 -0.00072 -0.00079 2.31371 A8 1.93036 -0.00101 0.00002 -0.00382 -0.00380 1.92657 A9 2.03741 0.00095 0.00004 0.00441 0.00445 2.04185 A10 2.31451 0.00005 -0.00008 -0.00072 -0.00079 2.31371 A11 1.93036 -0.00101 0.00002 -0.00382 -0.00380 1.92657 A12 2.03741 0.00095 0.00004 0.00441 0.00445 2.04186 A13 1.80391 0.00232 0.00033 0.00971 0.01005 1.81396 A14 1.80391 0.00232 0.00033 0.00971 0.01005 1.81396 D1 -1.72032 0.00026 0.00067 -0.00563 -0.00495 -1.72528 D2 2.43667 -0.00062 0.00078 -0.01197 -0.01118 2.42548 D3 0.34876 -0.00009 0.00115 -0.00675 -0.00559 0.34318 D4 1.72032 -0.00026 -0.00067 0.00564 0.00496 1.72528 D5 -2.43667 0.00062 -0.00078 0.01198 0.01119 -2.42548 D6 -0.34877 0.00009 -0.00115 0.00677 0.00560 -0.34317 D7 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D8 3.09309 -0.00024 -0.00035 -0.00326 -0.00359 3.08950 D9 -3.09311 0.00024 0.00035 0.00328 0.00361 -3.08950 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 D11 -0.21671 -0.00026 -0.00091 0.00302 0.00214 -0.21457 D12 2.96483 -0.00005 -0.00061 0.00584 0.00525 2.97008 D13 0.21674 0.00026 0.00090 -0.00305 -0.00218 0.21456 D14 -2.96481 0.00005 0.00061 -0.00585 -0.00526 -2.97008 Item Value Threshold Converged? Maximum Force 0.002654 0.000450 NO RMS Force 0.000839 0.000300 NO Maximum Displacement 0.020281 0.001800 NO RMS Displacement 0.005949 0.001200 NO Predicted change in Energy=-5.457475D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.143015 0.000000 0.112423 2 6 0 0.974098 -0.664923 0.059204 3 6 0 0.974098 0.664923 0.059211 4 1 0 -1.523847 -0.000012 1.148065 5 1 0 1.766843 -1.394449 0.108834 6 1 0 1.766844 1.394448 0.108854 7 1 0 -1.963619 0.000008 -0.608287 8 8 0 -0.320772 -1.149248 -0.089881 9 8 0 -0.320772 1.149251 -0.089857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.219712 0.000000 3 C 2.219712 1.329846 0.000000 4 H 1.103444 2.804898 2.804901 0.000000 5 H 3.226729 1.078480 2.207244 3.721975 0.000000 6 H 3.226729 2.207243 1.078480 3.721979 2.788898 7 H 1.092160 3.085103 3.085101 1.810573 4.046619 8 O 1.427509 1.390498 2.233861 2.073799 2.111338 9 O 1.427508 2.233861 1.390497 2.073800 3.296670 6 7 8 9 6 H 0.000000 7 H 4.046618 0.000000 8 O 3.296669 2.070865 0.000000 9 O 2.111339 2.070864 2.298499 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 1.135627 0.000001 0.101732 2 6 0 -0.981068 0.664922 0.033889 3 6 0 -0.981066 -0.664924 0.033884 4 1 0 1.509293 0.000005 1.139982 5 1 0 -1.774139 1.394447 0.078046 6 1 0 -1.774136 -1.394451 0.078040 7 1 0 1.961193 0.000001 -0.613289 8 8 0 0.314800 1.149250 -0.106240 9 8 0 0.314804 -1.149249 -0.106236 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9495419 8.5674679 4.5511155 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 177.7049519154 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000526 0.000000 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110467195 A.U. after 10 cycles NFock= 10 Conv=0.20D-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 0.001465215 -0.000000640 -0.000082159 2 6 -0.000610676 -0.000551517 -0.000139012 3 6 -0.000610172 0.000551436 -0.000137610 4 1 -0.000379050 0.000000225 0.000356995 5 1 -0.000096761 -0.000021125 -0.000020107 6 1 -0.000096929 0.000021187 -0.000020040 7 1 -0.000356764 -0.000000063 -0.000363029 8 8 0.000342447 -0.000408463 0.000202839 9 8 0.000342690 0.000408959 0.000202123 ------------------------------------------------------------------- Cartesian Forces: Max 0.001465215 RMS 0.000419294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000652961 RMS 0.000280394 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.70D-05 DEPred=-5.46D-05 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 2.95D-02 DXNew= 7.2849D-01 8.8351D-02 Trust test= 8.61D-01 RLast= 2.95D-02 DXMaxT set to 4.33D-01 ITU= 1 1 0 Eigenvalues --- 0.01181 0.02214 0.02525 0.02803 0.07501 Eigenvalues --- 0.10079 0.11608 0.11924 0.15979 0.16069 Eigenvalues --- 0.22231 0.29046 0.29525 0.30973 0.35746 Eigenvalues --- 0.36008 0.36073 0.37214 0.43197 0.47748 Eigenvalues --- 0.57254 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.85222868D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87431 0.12569 Iteration 1 RMS(Cart)= 0.00267657 RMS(Int)= 0.00000638 Iteration 2 RMS(Cart)= 0.00000629 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08521 0.00047 0.00011 0.00133 0.00144 2.08665 R2 2.06388 0.00051 -0.00023 0.00198 0.00176 2.06564 R3 2.69760 0.00005 0.00011 0.00000 0.00010 2.69770 R4 2.69760 0.00005 0.00011 0.00000 0.00010 2.69770 R5 2.51304 0.00065 -0.00008 0.00109 0.00101 2.51405 R6 2.03803 -0.00006 -0.00002 -0.00010 -0.00012 2.03791 R7 2.62766 -0.00065 -0.00002 -0.00116 -0.00118 2.62648 R8 2.03803 -0.00006 -0.00002 -0.00010 -0.00012 2.03791 R9 2.62766 -0.00065 -0.00002 -0.00116 -0.00118 2.62648 A1 1.93910 -0.00009 -0.00041 -0.00067 -0.00109 1.93801 A2 1.90900 -0.00006 -0.00038 0.00105 0.00067 1.90967 A3 1.90901 -0.00006 -0.00038 0.00105 0.00067 1.90967 A4 1.91694 -0.00019 -0.00004 -0.00099 -0.00102 1.91591 A5 1.91694 -0.00019 -0.00004 -0.00099 -0.00102 1.91591 A6 1.87160 0.00061 0.00130 0.00060 0.00190 1.87350 A7 2.31371 0.00000 0.00010 -0.00017 -0.00007 2.31364 A8 1.92657 0.00017 0.00048 0.00014 0.00061 1.92718 A9 2.04185 -0.00017 -0.00056 0.00004 -0.00052 2.04133 A10 2.31371 0.00000 0.00010 -0.00017 -0.00007 2.31364 A11 1.92657 0.00017 0.00048 0.00014 0.00061 1.92718 A12 2.04186 -0.00017 -0.00056 0.00004 -0.00052 2.04133 A13 1.81396 -0.00047 -0.00126 0.00089 -0.00038 1.81358 A14 1.81396 -0.00047 -0.00126 0.00089 -0.00038 1.81358 D1 -1.72528 -0.00025 0.00062 -0.00840 -0.00778 -1.73306 D2 2.42548 0.00002 0.00141 -0.00761 -0.00621 2.41928 D3 0.34318 -0.00001 0.00070 -0.00623 -0.00553 0.33765 D4 1.72528 0.00025 -0.00062 0.00840 0.00777 1.73305 D5 -2.42548 -0.00002 -0.00141 0.00761 0.00620 -2.41928 D6 -0.34317 0.00001 -0.00070 0.00623 0.00552 -0.33765 D7 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.08950 0.00003 0.00045 0.00008 0.00053 3.09003 D9 -3.08950 -0.00003 -0.00045 -0.00009 -0.00054 -3.09004 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -0.21457 0.00008 -0.00027 0.00388 0.00361 -0.21096 D12 2.97008 0.00005 -0.00066 0.00381 0.00315 2.97323 D13 0.21456 -0.00008 0.00027 -0.00387 -0.00359 0.21097 D14 -2.97008 -0.00005 0.00066 -0.00381 -0.00315 -2.97322 Item Value Threshold Converged? Maximum Force 0.000653 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.008388 0.001800 NO RMS Displacement 0.002677 0.001200 NO Predicted change in Energy=-5.395303D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.142157 0.000000 0.113467 2 6 0 0.974024 -0.665189 0.058825 3 6 0 0.974024 0.665189 0.058837 4 1 0 -1.528286 -0.000008 1.147960 5 1 0 1.766892 -1.394617 0.106557 6 1 0 1.766892 1.394617 0.106583 7 1 0 -1.960731 0.000006 -0.610953 8 8 0 -0.320401 -1.150096 -0.086363 9 8 0 -0.320400 1.150099 -0.086345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.218937 0.000000 3 C 2.218937 1.330378 0.000000 4 H 1.104207 2.808956 2.808955 0.000000 5 H 3.226077 1.078417 2.207650 3.726614 0.000000 6 H 3.226076 2.207650 1.078417 3.726612 2.789234 7 H 1.093091 3.082835 3.082835 1.811294 4.044127 8 O 1.427563 1.389874 2.234251 2.074908 2.110402 9 O 1.427563 2.234251 1.389873 2.074907 3.296904 6 7 8 9 6 H 0.000000 7 H 4.044128 0.000000 8 O 3.296905 2.070897 0.000000 9 O 2.110402 2.070897 2.300195 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 1.135127 0.000000 0.100030 2 6 0 -0.980711 0.665189 0.033394 3 6 0 -0.980710 -0.665189 0.033395 4 1 0 1.515383 -0.000001 1.136697 5 1 0 -1.773837 1.394617 0.076635 6 1 0 -1.773836 -1.394617 0.076639 7 1 0 1.957795 0.000000 -0.619736 8 8 0 0.314516 1.150098 -0.104447 9 8 0 0.314516 -1.150097 -0.104448 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9574590 8.5594717 4.5495353 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 177.6984380029 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000267 0.000001 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110474223 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070396 -0.000000090 -0.000218715 2 6 -0.000144912 0.000066890 -0.000095008 3 6 -0.000144631 -0.000067037 -0.000095167 4 1 -0.000074611 -0.000000035 -0.000069773 5 1 -0.000010747 -0.000004778 -0.000005320 6 1 -0.000010780 0.000004780 -0.000005431 7 1 -0.000027488 0.000000022 0.000063765 8 8 0.000171492 -0.000062988 0.000212753 9 8 0.000171280 0.000063235 0.000212897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218715 RMS 0.000104466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152855 RMS 0.000057241 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= -7.03D-06 DEPred=-5.40D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 7.2849D-01 5.3979D-02 Trust test= 1.30D+00 RLast= 1.80D-02 DXMaxT set to 4.33D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00621 0.02213 0.02525 0.02803 0.07989 Eigenvalues --- 0.09842 0.11623 0.11939 0.15979 0.16058 Eigenvalues --- 0.22240 0.29178 0.29647 0.33159 0.35896 Eigenvalues --- 0.36008 0.36306 0.37226 0.43212 0.46381 Eigenvalues --- 0.62061 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.70963900D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.53430 -0.48820 -0.04610 Iteration 1 RMS(Cart)= 0.00411119 RMS(Int)= 0.00001410 Iteration 2 RMS(Cart)= 0.00001481 RMS(Int)= 0.00000711 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08665 -0.00004 0.00073 -0.00054 0.00019 2.08684 R2 2.06564 -0.00002 0.00102 -0.00037 0.00065 2.06629 R3 2.69770 0.00004 0.00002 0.00017 0.00018 2.69788 R4 2.69770 0.00004 0.00002 0.00017 0.00018 2.69788 R5 2.51405 -0.00005 0.00057 -0.00035 0.00022 2.51427 R6 2.03791 0.00000 -0.00005 0.00000 -0.00005 2.03786 R7 2.62648 -0.00015 -0.00062 -0.00037 -0.00099 2.62549 R8 2.03791 0.00000 -0.00005 0.00000 -0.00005 2.03786 R9 2.62648 -0.00015 -0.00062 -0.00037 -0.00099 2.62549 A1 1.93801 -0.00008 -0.00043 -0.00111 -0.00154 1.93647 A2 1.90967 -0.00002 0.00050 -0.00043 0.00007 1.90975 A3 1.90967 -0.00002 0.00050 -0.00043 0.00007 1.90975 A4 1.91591 0.00005 -0.00053 0.00079 0.00026 1.91618 A5 1.91591 0.00005 -0.00053 0.00079 0.00026 1.91618 A6 1.87350 0.00002 0.00054 0.00044 0.00095 1.87445 A7 2.31364 -0.00001 -0.00007 -0.00017 -0.00024 2.31340 A8 1.92718 0.00005 0.00015 0.00032 0.00046 1.92764 A9 2.04133 -0.00004 -0.00007 -0.00010 -0.00017 2.04116 A10 2.31364 -0.00001 -0.00007 -0.00017 -0.00024 2.31340 A11 1.92718 0.00005 0.00015 0.00032 0.00046 1.92764 A12 2.04133 -0.00004 -0.00007 -0.00010 -0.00017 2.04116 A13 1.81358 -0.00004 0.00026 0.00099 0.00123 1.81481 A14 1.81358 -0.00004 0.00026 0.00099 0.00123 1.81481 D1 -1.73306 -0.00008 -0.00438 -0.00686 -0.01124 -1.74430 D2 2.41928 0.00000 -0.00383 -0.00571 -0.00955 2.40973 D3 0.33765 -0.00010 -0.00321 -0.00736 -0.01057 0.32708 D4 1.73305 0.00008 0.00438 0.00686 0.01124 1.74430 D5 -2.41928 0.00000 0.00383 0.00571 0.00955 -2.40973 D6 -0.33765 0.00010 0.00321 0.00736 0.01057 -0.32708 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.09003 0.00003 0.00012 0.00123 0.00135 3.09139 D9 -3.09004 -0.00003 -0.00012 -0.00122 -0.00135 -3.09138 D10 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D11 -0.21096 0.00006 0.00203 0.00452 0.00655 -0.20442 D12 2.97323 0.00004 0.00193 0.00351 0.00544 2.97867 D13 0.21097 -0.00006 -0.00202 -0.00453 -0.00656 0.20441 D14 -2.97322 -0.00004 -0.00192 -0.00352 -0.00545 -2.97867 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.013195 0.001800 NO RMS Displacement 0.004110 0.001200 NO Predicted change in Energy=-2.652200D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.142321 0.000000 0.114462 2 6 0 0.974569 -0.665247 0.058229 3 6 0 0.974570 0.665248 0.058239 4 1 0 -1.535268 -0.000010 1.146494 5 1 0 1.767764 -1.394467 0.103030 6 1 0 1.767765 1.394466 0.103052 7 1 0 -1.957502 0.000007 -0.614290 8 8 0 -0.319859 -1.150574 -0.080335 9 8 0 -0.319859 1.150578 -0.080314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.219671 0.000000 3 C 2.219671 1.330495 0.000000 4 H 1.104308 2.815341 2.815342 0.000000 5 H 3.226958 1.078390 2.207620 3.734079 0.000000 6 H 3.226959 2.207620 1.078390 3.734081 2.788933 7 H 1.093436 3.080891 3.080891 1.810702 4.041870 8 O 1.427659 1.389348 2.234269 2.075121 2.109805 9 O 1.427659 2.234270 1.389348 2.075122 3.296822 6 7 8 9 6 H 0.000000 7 H 4.041870 0.000000 8 O 3.296822 2.071429 0.000000 9 O 2.109805 2.071429 2.301152 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 1.135801 0.000000 0.096713 2 6 0 -0.980860 0.665247 0.032434 3 6 0 -0.980860 -0.665247 0.032433 4 1 0 1.524820 0.000001 1.130231 5 1 0 -1.774219 1.394466 0.074224 6 1 0 -1.774219 -1.394466 0.074222 7 1 0 1.953749 0.000000 -0.628933 8 8 0 0.314086 1.150576 -0.101202 9 8 0 0.314087 -1.150576 -0.101201 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9577420 8.5591747 4.5467238 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 177.6906838283 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000404 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110477818 A.U. after 8 cycles NFock= 8 Conv=0.93D-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 -0.000306874 0.000000064 0.000053389 2 6 0.000122463 0.000360110 -0.000028034 3 6 0.000122165 -0.000360077 -0.000027747 4 1 0.000007681 0.000000044 -0.000147994 5 1 0.000000745 -0.000016225 -0.000001393 6 1 0.000000763 0.000016287 -0.000001349 7 1 0.000106970 -0.000000042 0.000080022 8 8 -0.000027087 -0.000076014 0.000036619 9 8 -0.000026826 0.000075853 0.000036486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360110 RMS 0.000128212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000284820 RMS 0.000072131 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= -3.60D-06 DEPred=-2.65D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.86D-02 DXNew= 7.2849D-01 8.5740D-02 Trust test= 1.36D+00 RLast= 2.86D-02 DXMaxT set to 4.33D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00348 0.02211 0.02527 0.02803 0.08287 Eigenvalues --- 0.09900 0.11632 0.11951 0.15981 0.16076 Eigenvalues --- 0.22257 0.28781 0.29605 0.33178 0.35977 Eigenvalues --- 0.36008 0.36499 0.37241 0.43236 0.48622 Eigenvalues --- 0.71682 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.30272035D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.63439 -0.76456 0.14835 -0.01818 Iteration 1 RMS(Cart)= 0.00334788 RMS(Int)= 0.00001020 Iteration 2 RMS(Cart)= 0.00000947 RMS(Int)= 0.00000635 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08684 -0.00014 -0.00008 -0.00032 -0.00041 2.08643 R2 2.06629 -0.00013 0.00022 -0.00026 -0.00004 2.06626 R3 2.69788 0.00007 0.00009 0.00028 0.00036 2.69825 R4 2.69788 0.00007 0.00009 0.00028 0.00036 2.69825 R5 2.51427 -0.00028 0.00002 -0.00046 -0.00044 2.51383 R6 2.03786 0.00001 -0.00001 0.00002 0.00000 2.03787 R7 2.62549 0.00013 -0.00047 0.00028 -0.00019 2.62530 R8 2.03786 0.00001 -0.00001 0.00002 0.00000 2.03787 R9 2.62549 0.00013 -0.00047 0.00028 -0.00019 2.62530 A1 1.93647 -0.00002 -0.00078 0.00001 -0.00077 1.93570 A2 1.90975 0.00003 0.00001 0.00058 0.00060 1.91035 A3 1.90975 0.00003 0.00002 0.00058 0.00060 1.91035 A4 1.91618 0.00003 0.00031 -0.00061 -0.00030 1.91588 A5 1.91618 0.00003 0.00031 -0.00061 -0.00030 1.91588 A6 1.87445 -0.00011 0.00017 0.00005 0.00020 1.87465 A7 2.31340 0.00000 -0.00016 0.00011 -0.00004 2.31336 A8 1.92764 0.00002 0.00015 0.00016 0.00030 1.92794 A9 2.04116 -0.00002 0.00004 -0.00026 -0.00022 2.04094 A10 2.31340 0.00000 -0.00016 0.00011 -0.00004 2.31336 A11 1.92764 0.00002 0.00015 0.00016 0.00030 1.92794 A12 2.04116 -0.00002 0.00004 -0.00026 -0.00022 2.04094 A13 1.81481 0.00004 0.00101 0.00014 0.00113 1.81595 A14 1.81481 0.00004 0.00101 0.00014 0.00113 1.81595 D1 -1.74430 -0.00002 -0.00621 -0.00270 -0.00891 -1.75320 D2 2.40973 -0.00004 -0.00545 -0.00270 -0.00815 2.40158 D3 0.32708 -0.00003 -0.00609 -0.00166 -0.00774 0.31934 D4 1.74430 0.00002 0.00621 0.00269 0.00890 1.75320 D5 -2.40973 0.00004 0.00545 0.00269 0.00815 -2.40158 D6 -0.32708 0.00003 0.00609 0.00165 0.00774 -0.31934 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.09139 0.00000 0.00072 0.00024 0.00096 3.09235 D9 -3.09138 0.00000 -0.00072 -0.00025 -0.00097 -3.09236 D10 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D11 -0.20442 0.00000 0.00372 0.00101 0.00474 -0.19967 D12 2.97867 0.00000 0.00314 0.00080 0.00394 2.98260 D13 0.20441 0.00000 -0.00373 -0.00099 -0.00473 0.19968 D14 -2.97867 0.00000 -0.00314 -0.00079 -0.00393 -2.98260 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.011306 0.001800 NO RMS Displacement 0.003347 0.001200 NO Predicted change in Energy=-9.548310D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.142791 0.000000 0.115653 2 6 0 0.975199 -0.665132 0.057729 3 6 0 0.975199 0.665132 0.057743 4 1 0 -1.541251 -0.000007 1.145339 5 1 0 1.768556 -1.394319 0.100177 6 1 0 1.768557 1.394318 0.100204 7 1 0 -1.954557 0.000005 -0.616872 8 8 0 -0.319527 -1.150815 -0.075711 9 8 0 -0.319527 1.150817 -0.075695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.220729 0.000000 3 C 2.220729 1.330264 0.000000 4 H 1.104094 2.820959 2.820956 0.000000 5 H 3.228050 1.078393 2.207386 3.740494 0.000000 6 H 3.228050 2.207386 1.078393 3.740491 2.788636 7 H 1.093415 3.079117 3.079119 1.810030 4.039786 8 O 1.427851 1.389248 2.234231 2.075556 2.109579 9 O 1.427851 2.234231 1.389249 2.075555 3.296777 6 7 8 9 6 H 0.000000 7 H 4.039788 0.000000 8 O 3.296778 2.071368 0.000000 9 O 2.109579 2.071368 2.301633 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 1.136650 -0.000001 0.094382 2 6 0 -0.981205 0.665133 0.031754 3 6 0 -0.981206 -0.665131 0.031757 4 1 0 1.532820 -0.000003 1.124951 5 1 0 -1.774655 1.394319 0.072444 6 1 0 -1.774657 -1.394317 0.072449 7 1 0 1.950043 0.000000 -0.636336 8 8 0 0.313815 1.150816 -0.098803 9 8 0 0.313813 -1.150816 -0.098805 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9541477 8.5608180 4.5442591 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 177.6765924819 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000343 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110479001 A.U. after 8 cycles NFock= 8 Conv=0.67D-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 -0.000175445 0.000000303 -0.000026967 2 6 0.000126039 0.000192993 -0.000001689 3 6 0.000125931 -0.000192994 -0.000002575 4 1 0.000056358 -0.000000136 -0.000051224 5 1 -0.000008578 -0.000017073 0.000002827 6 1 -0.000008516 0.000017025 0.000002731 7 1 0.000022509 0.000000056 0.000022774 8 8 -0.000069016 -0.000080708 0.000026812 9 8 -0.000069282 0.000080534 0.000027311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192994 RMS 0.000079198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128669 RMS 0.000042159 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= -1.18D-06 DEPred=-9.55D-07 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 7.2849D-01 6.6671D-02 Trust test= 1.24D+00 RLast= 2.22D-02 DXMaxT set to 4.33D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00295 0.02210 0.02525 0.02803 0.08624 Eigenvalues --- 0.10026 0.11635 0.11955 0.15981 0.16089 Eigenvalues --- 0.22269 0.29032 0.29572 0.32576 0.35915 Eigenvalues --- 0.36008 0.36333 0.37252 0.43252 0.49474 Eigenvalues --- 0.66307 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-9.92557710D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20849 -0.10780 -0.24623 0.12845 0.01710 Iteration 1 RMS(Cart)= 0.00077087 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08643 -0.00007 -0.00026 0.00003 -0.00023 2.08621 R2 2.06626 -0.00003 -0.00023 0.00023 0.00000 2.06626 R3 2.69825 0.00005 0.00009 0.00012 0.00021 2.69846 R4 2.69825 0.00004 0.00009 0.00012 0.00021 2.69846 R5 2.51383 -0.00012 -0.00023 -0.00001 -0.00024 2.51360 R6 2.03787 0.00001 0.00001 0.00000 0.00001 2.03788 R7 2.62530 0.00013 0.00003 0.00019 0.00022 2.62552 R8 2.03787 0.00001 0.00001 0.00000 0.00001 2.03788 R9 2.62530 0.00013 0.00003 0.00019 0.00022 2.62552 A1 1.93570 0.00002 -0.00021 0.00026 0.00005 1.93575 A2 1.91035 -0.00002 -0.00002 -0.00015 -0.00017 1.91018 A3 1.91035 -0.00002 -0.00002 -0.00015 -0.00017 1.91018 A4 1.91588 0.00003 0.00011 0.00000 0.00010 1.91598 A5 1.91588 0.00003 0.00011 0.00000 0.00010 1.91598 A6 1.87465 -0.00003 0.00004 0.00005 0.00008 1.87473 A7 2.31336 0.00001 -0.00001 0.00013 0.00012 2.31348 A8 1.92794 0.00001 0.00008 0.00003 0.00011 1.92806 A9 2.04094 -0.00002 -0.00006 -0.00015 -0.00021 2.04073 A10 2.31336 0.00001 -0.00001 0.00013 0.00012 2.31348 A11 1.92794 0.00001 0.00008 0.00003 0.00011 1.92806 A12 2.04094 -0.00002 -0.00006 -0.00015 -0.00021 2.04073 A13 1.81595 0.00001 0.00024 0.00003 0.00027 1.81622 A14 1.81595 0.00001 0.00024 0.00003 0.00028 1.81622 D1 -1.75320 0.00002 -0.00177 -0.00018 -0.00196 -1.75516 D2 2.40158 0.00000 -0.00157 -0.00041 -0.00197 2.39961 D3 0.31934 -0.00003 -0.00178 -0.00042 -0.00220 0.31714 D4 1.75320 -0.00002 0.00177 0.00019 0.00196 1.75516 D5 -2.40158 0.00000 0.00157 0.00041 0.00198 -2.39961 D6 -0.31934 0.00003 0.00178 0.00043 0.00221 -0.31713 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.09235 0.00001 0.00032 0.00014 0.00047 3.09282 D9 -3.09236 -0.00001 -0.00032 -0.00014 -0.00046 -3.09281 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -0.19967 0.00001 0.00109 0.00026 0.00134 -0.19833 D12 2.98260 0.00000 0.00082 0.00014 0.00096 2.98356 D13 0.19968 -0.00001 -0.00109 -0.00027 -0.00136 0.19832 D14 -2.98260 0.00000 -0.00082 -0.00014 -0.00096 -2.98357 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.002261 0.001800 NO RMS Displacement 0.000771 0.001200 YES Predicted change in Energy=-1.202537D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.143012 0.000000 0.115817 2 6 0 0.975427 -0.665069 0.057576 3 6 0 0.975427 0.665069 0.057586 4 1 0 -1.542426 -0.000011 1.145003 5 1 0 1.768727 -1.394352 0.099559 6 1 0 1.768728 1.394351 0.099579 7 1 0 -1.954035 0.000007 -0.617534 8 8 0 -0.319490 -1.150940 -0.074521 9 8 0 -0.319490 1.150944 -0.074498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221146 0.000000 3 C 2.221146 1.330138 0.000000 4 H 1.103973 2.822123 2.822125 0.000000 5 H 3.228421 1.078398 2.207329 3.741774 0.000000 6 H 3.228421 2.207329 1.078398 3.741777 2.788704 7 H 1.093417 3.078936 3.078935 1.809960 4.039482 8 O 1.427964 1.389363 2.234312 2.075440 2.109550 9 O 1.427964 2.234313 1.389363 2.075440 3.296889 6 7 8 9 6 H 0.000000 7 H 4.039481 0.000000 8 O 3.296888 2.071541 0.000000 9 O 2.109550 2.071540 2.301884 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 1.136949 0.000001 0.093725 2 6 0 -0.981377 0.665069 0.031527 3 6 0 -0.981377 -0.665069 0.031525 4 1 0 1.534437 0.000002 1.123657 5 1 0 -1.774754 1.394351 0.072031 6 1 0 -1.774754 -1.394352 0.072027 7 1 0 1.949343 0.000000 -0.638106 8 8 0 0.313784 1.150942 -0.098143 9 8 0 0.313785 -1.150942 -0.098141 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9522678 8.5607117 4.5431973 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 177.6655817510 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000068 -0.000001 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110479145 A.U. after 8 cycles NFock= 8 Conv=0.34D-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 -0.000038767 0.000000032 0.000015568 2 6 0.000030815 0.000044119 0.000003067 3 6 0.000030484 -0.000043934 0.000003578 4 1 0.000007534 0.000000067 -0.000011694 5 1 -0.000006893 -0.000006982 -0.000000591 6 1 -0.000006932 0.000006964 -0.000000481 7 1 0.000018929 -0.000000070 0.000006558 8 8 -0.000017794 -0.000020527 -0.000007852 9 8 -0.000017376 0.000020331 -0.000008153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044119 RMS 0.000019141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027667 RMS 0.000009367 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= -1.44D-07 DEPred=-1.20D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 5.64D-03 DXMaxT set to 4.33D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00301 0.02209 0.02518 0.02803 0.09348 Eigenvalues --- 0.09963 0.11635 0.11956 0.15324 0.15982 Eigenvalues --- 0.22273 0.27816 0.29574 0.31944 0.35515 Eigenvalues --- 0.36008 0.36190 0.37255 0.43257 0.45268 Eigenvalues --- 0.58406 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: 1.17757 -0.12687 -0.13584 0.10716 -0.02202 Iteration 1 RMS(Cart)= 0.00003714 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08621 -0.00001 -0.00005 -0.00001 -0.00006 2.08615 R2 2.06626 -0.00002 -0.00002 -0.00004 -0.00006 2.06620 R3 2.69846 0.00001 0.00004 0.00000 0.00004 2.69850 R4 2.69846 0.00001 0.00004 0.00000 0.00004 2.69850 R5 2.51360 -0.00002 -0.00006 0.00001 -0.00005 2.51355 R6 2.03788 0.00000 0.00000 -0.00001 0.00000 2.03787 R7 2.62552 0.00003 0.00009 0.00000 0.00008 2.62560 R8 2.03788 0.00000 0.00000 -0.00001 0.00000 2.03787 R9 2.62552 0.00003 0.00009 -0.00001 0.00008 2.62560 A1 1.93575 0.00001 0.00008 0.00000 0.00008 1.93583 A2 1.91018 0.00000 0.00001 0.00000 0.00001 1.91019 A3 1.91018 0.00000 0.00001 0.00000 0.00000 1.91019 A4 1.91598 0.00000 -0.00004 0.00000 -0.00004 1.91594 A5 1.91598 0.00000 -0.00004 0.00000 -0.00004 1.91594 A6 1.87473 0.00000 -0.00001 0.00000 -0.00001 1.87473 A7 2.31348 0.00001 0.00004 0.00005 0.00008 2.31356 A8 1.92806 0.00000 0.00001 0.00000 0.00001 1.92807 A9 2.04073 -0.00001 -0.00005 -0.00004 -0.00009 2.04064 A10 2.31348 0.00001 0.00004 0.00005 0.00008 2.31356 A11 1.92806 0.00000 0.00001 0.00000 0.00001 1.92807 A12 2.04073 -0.00001 -0.00005 -0.00004 -0.00009 2.04064 A13 1.81622 0.00000 -0.00001 0.00000 -0.00001 1.81622 A14 1.81622 0.00000 -0.00001 0.00000 -0.00001 1.81622 D1 -1.75516 0.00000 -0.00001 0.00001 -0.00001 -1.75517 D2 2.39961 0.00000 -0.00009 0.00001 -0.00008 2.39953 D3 0.31714 0.00000 -0.00001 0.00000 0.00000 0.31713 D4 1.75516 0.00000 0.00001 -0.00001 0.00000 1.75517 D5 -2.39961 0.00000 0.00009 -0.00001 0.00008 -2.39953 D6 -0.31713 0.00000 0.00001 -0.00001 0.00000 -0.31713 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.09282 0.00000 0.00003 -0.00002 0.00001 3.09282 D9 -3.09281 0.00000 -0.00003 0.00001 -0.00001 -3.09283 D10 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -0.19833 0.00000 0.00000 0.00000 0.00001 -0.19832 D12 2.98356 0.00000 -0.00002 0.00001 -0.00001 2.98355 D13 0.19832 0.00000 0.00000 0.00001 0.00001 0.19833 D14 -2.98357 0.00000 0.00002 -0.00001 0.00002 -2.98355 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000099 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-5.967827D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.104 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0934 -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(2,3) 1.3301 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R7 R(2,8) 1.3894 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0784 -DE/DX = 0.0 ! ! R9 R(3,9) 1.3894 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.9102 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.4454 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.4454 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.7777 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.7777 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.4143 -DE/DX = 0.0 ! ! A7 A(3,2,5) 132.5525 -DE/DX = 0.0 ! ! A8 A(3,2,8) 110.4695 -DE/DX = 0.0 ! ! A9 A(5,2,8) 116.9252 -DE/DX = 0.0 ! ! A10 A(2,3,6) 132.5525 -DE/DX = 0.0 ! ! A11 A(2,3,9) 110.4695 -DE/DX = 0.0 ! ! A12 A(6,3,9) 116.9252 -DE/DX = 0.0 ! ! A13 A(1,8,2) 104.0618 -DE/DX = 0.0 ! ! A14 A(1,9,3) 104.0618 -DE/DX = 0.0 ! ! D1 D(4,1,8,2) -100.5632 -DE/DX = 0.0 ! ! D2 D(7,1,8,2) 137.4875 -DE/DX = 0.0 ! ! D3 D(9,1,8,2) 18.1706 -DE/DX = 0.0 ! ! D4 D(4,1,9,3) 100.5633 -DE/DX = 0.0 ! ! D5 D(7,1,9,3) -137.4874 -DE/DX = 0.0 ! ! D6 D(8,1,9,3) -18.1704 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,9) 177.2054 -DE/DX = 0.0 ! ! D9 D(8,2,3,6) -177.2052 -DE/DX = 0.0 ! ! D10 D(8,2,3,9) 0.0002 -DE/DX = 0.0 ! ! D11 D(3,2,8,1) -11.3633 -DE/DX = 0.0 ! ! D12 D(5,2,8,1) 170.9456 -DE/DX = 0.0 ! ! D13 D(2,3,9,1) 11.3629 -DE/DX = 0.0 ! ! D14 D(6,3,9,1) -170.9458 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.143012 0.000000 0.115817 2 6 0 0.975427 -0.665069 0.057576 3 6 0 0.975427 0.665069 0.057586 4 1 0 -1.542426 -0.000011 1.145003 5 1 0 1.768727 -1.394352 0.099559 6 1 0 1.768728 1.394351 0.099579 7 1 0 -1.954035 0.000007 -0.617534 8 8 0 -0.319490 -1.150940 -0.074521 9 8 0 -0.319490 1.150944 -0.074498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221146 0.000000 3 C 2.221146 1.330138 0.000000 4 H 1.103973 2.822123 2.822125 0.000000 5 H 3.228421 1.078398 2.207329 3.741774 0.000000 6 H 3.228421 2.207329 1.078398 3.741777 2.788704 7 H 1.093417 3.078936 3.078935 1.809960 4.039482 8 O 1.427964 1.389363 2.234312 2.075440 2.109550 9 O 1.427964 2.234313 1.389363 2.075440 3.296889 6 7 8 9 6 H 0.000000 7 H 4.039481 0.000000 8 O 3.296888 2.071541 0.000000 9 O 2.109550 2.071540 2.301884 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 1.136949 0.000001 0.093725 2 6 0 -0.981377 0.665069 0.031527 3 6 0 -0.981377 -0.665069 0.031525 4 1 0 1.534437 0.000002 1.123657 5 1 0 -1.774754 1.394351 0.072031 6 1 0 -1.774754 -1.394352 0.072027 7 1 0 1.949343 0.000000 -0.638106 8 8 0 0.313784 1.150942 -0.098143 9 8 0 0.313785 -1.150942 -0.098141 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9522678 8.5607117 4.5431973 ********************************************************************** 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 -- -1.10935 -1.01368 -0.76948 -0.65007 -0.61313 Alpha occ. eigenvalues -- -0.53938 -0.50517 -0.45208 -0.44144 -0.38871 Alpha occ. eigenvalues -- -0.36715 -0.35246 -0.33772 -0.19592 Alpha virt. eigenvalues -- 0.03796 0.11562 0.11924 0.13059 0.14114 Alpha virt. eigenvalues -- 0.16653 0.16678 0.19471 0.32418 0.39148 Alpha virt. eigenvalues -- 0.48287 0.51816 0.53322 0.54520 0.58045 Alpha virt. eigenvalues -- 0.60432 0.62294 0.66865 0.72947 0.80964 Alpha virt. eigenvalues -- 0.82783 0.83252 0.86842 0.89890 0.96008 Alpha virt. eigenvalues -- 1.00702 1.03434 1.05747 1.05966 1.15363 Alpha virt. eigenvalues -- 1.21345 1.28712 1.39391 1.44130 1.45430 Alpha virt. eigenvalues -- 1.51819 1.57129 1.68542 1.71641 1.86120 Alpha virt. eigenvalues -- 1.91131 1.93720 1.97946 1.99313 2.06406 Alpha virt. eigenvalues -- 2.14243 2.18741 2.24268 2.26747 2.37799 Alpha virt. eigenvalues -- 2.42050 2.52269 2.55135 2.68951 2.71587 Alpha virt. eigenvalues -- 2.72854 2.86868 2.90457 3.10263 3.91136 Alpha virt. eigenvalues -- 4.02930 4.14598 4.29392 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 0.00000 -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 C 1S 0.00001 -0.00001 -0.00010 0.70180 0.70216 17 2S 0.00017 0.00023 -0.00034 0.03426 0.03497 18 2PX 0.00029 0.00020 0.00006 0.00078 0.00077 19 2PY 0.00008 0.00013 0.00015 0.00042 -0.00010 20 2PZ -0.00003 -0.00003 0.00000 -0.00003 -0.00006 21 3S -0.00176 -0.00117 0.00055 -0.00468 -0.01146 22 3PX -0.00162 -0.00042 0.00114 -0.00018 0.00014 23 3PY -0.00015 -0.00050 -0.00080 -0.00011 0.00280 24 3PZ 0.00015 0.00009 0.00001 -0.00005 0.00001 25 4XX 0.00012 0.00005 0.00018 -0.00652 -0.00617 26 4YY 0.00014 -0.00003 -0.00001 -0.00659 -0.00628 27 4ZZ 0.00003 -0.00002 -0.00012 -0.00696 -0.00680 28 4XY 0.00004 0.00010 -0.00002 0.00002 -0.00004 29 4XZ -0.00001 0.00000 0.00001 -0.00005 -0.00006 30 4YZ -0.00001 -0.00001 -0.00001 0.00001 -0.00001 31 3 C 1S -0.00001 -0.00001 -0.00010 0.70183 -0.70213 32 2S -0.00017 0.00023 -0.00034 0.03426 -0.03497 33 2PX -0.00029 0.00020 0.00006 0.00078 -0.00077 34 2PY 0.00008 -0.00014 -0.00015 -0.00042 -0.00010 35 2PZ 0.00003 -0.00003 0.00000 -0.00003 0.00006 36 3S 0.00175 -0.00117 0.00055 -0.00468 0.01146 37 3PX 0.00162 -0.00043 0.00114 -0.00018 -0.00014 38 3PY -0.00015 0.00050 0.00080 0.00011 0.00280 39 3PZ -0.00015 0.00009 0.00001 -0.00005 -0.00001 40 4XX -0.00012 0.00005 0.00018 -0.00652 0.00617 41 4YY -0.00014 -0.00003 -0.00001 -0.00659 0.00628 42 4ZZ -0.00003 -0.00002 -0.00012 -0.00696 0.00680 43 4XY 0.00004 -0.00010 0.00002 -0.00002 -0.00004 44 4XZ 0.00001 0.00000 0.00001 -0.00005 0.00006 45 4YZ -0.00001 0.00001 0.00001 -0.00001 -0.00001 46 4 H 1S 0.00000 0.00013 -0.00007 -0.00024 0.00000 47 2S 0.00000 -0.00001 0.00285 -0.00005 0.00000 48 5 H 1S -0.00001 0.00012 0.00008 -0.00043 -0.00031 49 2S -0.00027 0.00012 0.00066 0.00115 0.00121 50 6 H 1S 0.00001 0.00012 0.00008 -0.00043 0.00031 51 2S 0.00027 0.00011 0.00066 0.00115 -0.00121 52 7 H 1S 0.00000 0.00017 -0.00019 -0.00001 0.00000 53 2S 0.00000 0.00014 0.00236 0.00035 0.00000 54 8 O 1S 0.70283 0.70110 -0.00007 0.00004 -0.00005 55 2S 0.01821 0.01828 0.00000 0.00043 0.00011 56 2PX -0.00022 -0.00020 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46 4 H 1S 0.53981 47 2S 0.32560 48 5 H 1S 0.52714 49 2S 0.30800 50 6 H 1S 0.52714 51 2S 0.30800 52 7 H 1S 0.53974 53 2S 0.30151 54 8 O 1S 1.99238 55 2S 0.90235 56 2PX 0.81764 57 2PY 0.96238 58 2PZ 1.13058 59 3S 1.00044 60 3PX 0.40388 61 3PY 0.56002 62 3PZ 0.68729 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 0.96238 73 2PZ 1.13058 74 3S 1.00044 75 3PX 0.40388 76 3PY 0.56002 77 3PZ 0.68729 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 4.655106 -0.060704 -0.060704 0.352130 0.006379 0.006379 2 C -0.060704 4.824602 0.629376 0.007491 0.372554 -0.041802 3 C -0.060704 0.629376 4.824602 0.007492 -0.041802 0.372554 4 H 0.352130 0.007491 0.007492 0.673697 -0.000051 -0.000051 5 H 0.006379 0.372554 -0.041802 -0.000051 0.529479 0.000925 6 H 0.006379 -0.041802 0.372554 -0.000051 0.000925 0.529479 7 H 0.370642 0.004576 0.004576 -0.067037 -0.000197 -0.000197 8 O 0.264424 0.249825 -0.046104 -0.054132 -0.034815 0.002674 9 O 0.264424 -0.046104 0.249825 -0.054132 0.002674 -0.034815 7 8 9 1 C 0.370642 0.264424 0.264424 2 C 0.004576 0.249825 -0.046104 3 C 0.004576 -0.046104 0.249825 4 H -0.067037 -0.054132 -0.054132 5 H -0.000197 -0.034815 0.002674 6 H -0.000197 0.002674 -0.034815 7 H 0.593417 -0.032265 -0.032265 8 O -0.032265 8.165754 -0.042687 9 O -0.032265 -0.042687 8.165755 Mulliken charges: 1 1 C 0.201924 2 C 0.060184 3 C 0.060185 4 H 0.134595 5 H 0.164856 6 H 0.164856 7 H 0.158751 8 O -0.472675 9 O -0.472676 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495270 2 C 0.225040 3 C 0.225041 8 O -0.472675 9 O -0.472676 Electronic spatial extent (au): = 296.4281 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5946 Y= 0.0000 Z= 0.3872 Tot= 0.7096 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0484 YY= -30.8552 ZZ= -29.5572 XY= 0.0000 XZ= -0.1002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7719 YY= -3.0349 ZZ= -1.7370 XY= 0.0000 XZ= -0.1002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0996 YYY= 0.0000 ZZZ= -0.8347 XYY= -6.3061 XXY= 0.0000 XXZ= -0.3977 XZZ= 3.2716 YZZ= 0.0000 YYZ= 0.3636 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6544 YYYY= -155.0369 ZZZZ= -35.1740 XXXY= 0.0000 XXXZ= -3.0406 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.1107 ZZZY= 0.0000 XXYY= -46.7624 XXZZ= -36.6564 YYZZ= -32.2952 XXYZ= 0.0000 YYXZ= -0.0871 ZZXY= 0.0000 N-N= 1.776655817510D+02 E-N=-9.803367353258D+02 KE= 2.647884428713D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176769 29.026879 2 O -19.176765 29.027149 3 O -10.292839 15.888547 4 O -10.235169 15.873855 5 O -10.234268 15.887495 6 O -1.109348 2.289699 7 O -1.013675 2.786245 8 O -0.769477 1.767347 9 O -0.650070 1.926311 10 O -0.613128 1.765289 11 O -0.539384 1.341870 12 O -0.505173 1.277490 13 O -0.452079 1.630946 14 O -0.441436 1.749864 15 O -0.388708 2.034562 16 O -0.367150 2.412049 17 O -0.352462 1.370586 18 O -0.337716 2.362250 19 O -0.195920 1.975789 20 V 0.037955 1.654362 21 V 0.115624 1.811084 22 V 0.119243 1.062609 23 V 0.130590 1.302178 24 V 0.141136 1.852601 25 V 0.166534 1.457508 26 V 0.166780 1.208602 27 V 0.194715 2.514675 28 V 0.324178 1.769840 29 V 0.391482 2.410212 30 V 0.482872 1.804298 31 V 0.518164 2.098941 32 V 0.533224 2.401347 33 V 0.545196 2.660871 34 V 0.580452 1.856056 35 V 0.604323 2.568319 36 V 0.622939 2.167924 37 V 0.668654 2.012131 38 V 0.729470 2.130056 39 V 0.809639 2.682879 40 V 0.827828 2.796766 41 V 0.832521 2.633954 42 V 0.868422 2.432640 43 V 0.898902 2.691926 44 V 0.960081 3.301810 45 V 1.007020 2.498458 46 V 1.034340 2.497953 47 V 1.057474 3.079616 48 V 1.059657 2.787119 49 V 1.153635 2.738072 50 V 1.213450 2.662312 51 V 1.287116 3.091272 52 V 1.393905 2.491828 53 V 1.441297 2.704970 54 V 1.454304 2.736752 55 V 1.518191 2.852348 56 V 1.571293 2.712101 57 V 1.685421 2.815841 58 V 1.716413 2.747203 59 V 1.861201 3.319036 60 V 1.911305 3.618627 61 V 1.937202 3.621119 62 V 1.979462 3.840440 63 V 1.993135 3.554414 64 V 2.064061 3.604908 65 V 2.142433 3.557312 66 V 2.187407 3.889387 67 V 2.242684 3.531741 68 V 2.267471 3.591126 69 V 2.377987 3.637107 70 V 2.420501 3.728355 71 V 2.522692 3.775930 72 V 2.551353 4.350625 73 V 2.689508 4.423513 74 V 2.715867 4.284137 75 V 2.728537 4.876645 76 V 2.868675 4.609031 77 V 2.904575 4.700061 78 V 3.102632 4.777163 79 V 3.911361 10.626528 80 V 4.029302 11.035557 81 V 4.145980 10.299049 82 V 4.293923 10.139408 83 V 4.337296 10.004302 Total kinetic energy from orbitals= 2.647884428713D+02 1\1\GINC-CX1-1-10-1\FOpt\RB3LYP\6-31G(d)\C3H4O2\SCAN-USER-1\07-Dec-201 6\0\\# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafi ne pop=full gfprint\\optimisation of B3LYP optimised 13 dioxole using B3LYP (break symmetry)\\0,1\C,-1.1430115045,-0.0000001469,0.1158166125 \C,0.975426747,-0.6650686273,0.0575764224\C,0.9754273444,0.6650689326, 0.0575862517\H,-1.5424260218,-0.0000105232,1.1450026578\H,1.7687265533 ,-1.3943521737,0.0995585647\H,1.7687275986,1.3943514296,0.0995792465\H ,-1.9540346578,0.0000074867,-0.6175336465\O,-0.319489541,-1.1509402355 ,-0.0745207572\O,-0.3194895181,1.1509438577,-0.0744983518\\Version=ES6 4L-G09RevD.01\State=1-A\HF=-267.1104791\RMSD=3.392e-09\RMSF=1.914e-05\ Dipole=0.2336598,-0.000002,0.1527821\Quadrupole=3.5474692,-2.2563701,- 1.2910992,-0.0000001,0.0835602,-0.0000164\PG=C01 [X(C3H4O2)]\\@ MANHOOD BEGINS BY TRYING TO SHAVE FACE, AND ENDS BY TRYING TO SAVE FACE. Job cpu time: 0 days 0 hours 3 minutes 11.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Wed Dec 7 17:06:12 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ---------------------------------------------------------------------- optimisation of B3LYP optimised 13 dioxole using B3LYP (break symmetry ) ---------------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1430115045,-0.0000001469,0.1158166125 C,0,0.975426747,-0.6650686273,0.0575764224 C,0,0.9754273444,0.6650689326,0.0575862517 H,0,-1.5424260218,-0.0000105232,1.1450026578 H,0,1.7687265533,-1.3943521737,0.0995585647 H,0,1.7687275986,1.3943514296,0.0995792465 H,0,-1.9540346578,0.0000074867,-0.6175336465 O,0,-0.319489541,-1.1509402355,-0.0745207572 O,0,-0.3194895181,1.1509438577,-0.0744983518 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.104 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0934 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(2,3) 1.3301 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0784 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.3894 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0784 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.3894 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.9102 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.4454 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.4454 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.7777 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.7777 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.4143 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 132.5525 calculate D2E/DX2 analytically ! ! A8 A(3,2,8) 110.4695 calculate D2E/DX2 analytically ! ! A9 A(5,2,8) 116.9252 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 132.5525 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 110.4695 calculate D2E/DX2 analytically ! ! A12 A(6,3,9) 116.9252 calculate D2E/DX2 analytically ! ! A13 A(1,8,2) 104.0618 calculate D2E/DX2 analytically ! ! A14 A(1,9,3) 104.0618 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,2) -100.5632 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,2) 137.4875 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,2) 18.1706 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,3) 100.5633 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,3) -137.4874 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,3) -18.1704 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,9) 177.2054 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,6) -177.2052 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,9) 0.0002 calculate D2E/DX2 analytically ! ! D11 D(3,2,8,1) -11.3633 calculate D2E/DX2 analytically ! ! D12 D(5,2,8,1) 170.9456 calculate D2E/DX2 analytically ! ! D13 D(2,3,9,1) 11.3629 calculate D2E/DX2 analytically ! ! D14 D(6,3,9,1) -170.9458 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 -1.143012 0.000000 0.115817 2 6 0 0.975427 -0.665069 0.057576 3 6 0 0.975427 0.665069 0.057586 4 1 0 -1.542426 -0.000011 1.145003 5 1 0 1.768727 -1.394352 0.099559 6 1 0 1.768728 1.394351 0.099579 7 1 0 -1.954035 0.000007 -0.617534 8 8 0 -0.319490 -1.150940 -0.074521 9 8 0 -0.319490 1.150944 -0.074498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221146 0.000000 3 C 2.221146 1.330138 0.000000 4 H 1.103973 2.822123 2.822125 0.000000 5 H 3.228421 1.078398 2.207329 3.741774 0.000000 6 H 3.228421 2.207329 1.078398 3.741777 2.788704 7 H 1.093417 3.078936 3.078935 1.809960 4.039482 8 O 1.427964 1.389363 2.234312 2.075440 2.109550 9 O 1.427964 2.234313 1.389363 2.075440 3.296889 6 7 8 9 6 H 0.000000 7 H 4.039481 0.000000 8 O 3.296888 2.071541 0.000000 9 O 2.109550 2.071540 2.301884 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 1.136949 0.000001 0.093725 2 6 0 -0.981377 0.665069 0.031527 3 6 0 -0.981377 -0.665069 0.031525 4 1 0 1.534437 0.000002 1.123657 5 1 0 -1.774754 1.394351 0.072031 6 1 0 -1.774754 -1.394352 0.072027 7 1 0 1.949343 0.000000 -0.638106 8 8 0 0.313784 1.150942 -0.098143 9 8 0 0.313785 -1.150942 -0.098141 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9522678 8.5607117 4.5431973 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.148522371248 0.000001081995 0.177114800814 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 2.148522371248 0.000001081995 0.177114800814 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 2.148522371248 0.000001081995 0.177114800814 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.148522371248 0.000001081995 0.177114800814 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.854533432591 1.256797393431 0.059577020600 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.854533432591 1.256797393431 0.059577020600 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.854533432591 1.256797393431 0.059577020600 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.854533432591 1.256797393431 0.059577020600 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.854533323080 -1.256798313991 0.059573112093 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 -1.854533323080 -1.256798313991 0.059573112093 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 -1.854533323080 -1.256798313991 0.059573112093 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.854533323080 -1.256798313991 0.059573112093 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 2.899665701447 0.000003663609 2.123403567702 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 2.899665701447 0.000003663609 2.123403567702 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -3.353799337951 2.634942125405 0.136118698667 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -3.353799337951 2.634942125405 0.136118698667 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -3.353798717234 -2.634943950852 0.136110644819 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -3.353798717234 -2.634943950852 0.136110644819 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 3.683724602252 -0.000000196837 -1.205845988375 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 3.683724602252 -0.000000196837 -1.205845988375 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 0.592966088301 2.174965099889 -0.185462750230 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 0.592966088301 2.174965099889 -0.185462750230 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 0.592966088301 2.174965099889 -0.185462750230 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 0.592966088301 2.174965099889 -0.185462750230 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 0.592968168952 -2.174965426132 -0.185459315251 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 0.592968168952 -2.174965426132 -0.185459315251 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 0.592968168952 -2.174965426132 -0.185459315251 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 0.592968168952 -2.174965426132 -0.185459315251 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 177.6655817510 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110479145 A.U. after 1 cycles NFock= 1 Conv=0.11D-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= 5.19D-07 1.62D-04. 18 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 4.29D-10 3.85D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 3.52D-13 1.06D-07. 1 vectors produced by pass 7 Test12= 4.05D-15 3.33D-09 XBig12= 2.91D-16 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 157 with 30 vectors. Isotropic polarizability for W= 0.000000 33.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17677 -19.17677 -10.29284 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10935 -1.01368 -0.76948 -0.65007 -0.61313 Alpha occ. eigenvalues -- -0.53938 -0.50517 -0.45208 -0.44144 -0.38871 Alpha occ. eigenvalues -- -0.36715 -0.35246 -0.33772 -0.19592 Alpha virt. eigenvalues -- 0.03796 0.11562 0.11924 0.13059 0.14114 Alpha virt. eigenvalues -- 0.16653 0.16678 0.19472 0.32418 0.39148 Alpha virt. eigenvalues -- 0.48287 0.51816 0.53322 0.54520 0.58045 Alpha virt. eigenvalues -- 0.60432 0.62294 0.66865 0.72947 0.80964 Alpha virt. eigenvalues -- 0.82783 0.83252 0.86842 0.89890 0.96008 Alpha virt. eigenvalues -- 1.00702 1.03434 1.05747 1.05966 1.15363 Alpha virt. eigenvalues -- 1.21345 1.28712 1.39391 1.44130 1.45430 Alpha virt. eigenvalues -- 1.51819 1.57129 1.68542 1.71641 1.86120 Alpha virt. eigenvalues -- 1.91131 1.93720 1.97946 1.99313 2.06406 Alpha virt. eigenvalues -- 2.14243 2.18741 2.24268 2.26747 2.37799 Alpha virt. eigenvalues -- 2.42050 2.52269 2.55135 2.68951 2.71587 Alpha virt. eigenvalues -- 2.72854 2.86868 2.90457 3.10263 3.91136 Alpha virt. eigenvalues -- 4.02930 4.14598 4.29392 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 -0.00002 -0.00281 -0.01356 0.00268 0.00000 7 3PX 0.00001 0.00076 0.00058 -0.00191 0.00000 8 3PY -0.00119 0.00001 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 C 1S 0.00001 -0.00001 -0.00010 0.70181 0.70215 17 2S 0.00017 0.00023 -0.00034 0.03426 0.03497 18 2PX 0.00030 0.00020 0.00006 0.00078 0.00077 19 2PY 0.00008 0.00013 0.00015 0.00042 -0.00010 20 2PZ -0.00003 -0.00003 0.00000 -0.00003 -0.00006 21 3S -0.00176 -0.00116 0.00055 -0.00468 -0.01146 22 3PX -0.00162 -0.00041 0.00114 -0.00018 0.00014 23 3PY -0.00016 -0.00050 -0.00080 -0.00011 0.00280 24 3PZ 0.00015 0.00009 0.00001 -0.00005 0.00001 25 4XX 0.00012 0.00005 0.00018 -0.00652 -0.00617 26 4YY 0.00014 -0.00003 -0.00001 -0.00659 -0.00628 27 4ZZ 0.00003 -0.00002 -0.00012 -0.00696 -0.00680 28 4XY 0.00004 0.00010 -0.00002 0.00002 -0.00004 29 4XZ -0.00001 0.00000 0.00001 -0.00005 -0.00006 30 4YZ -0.00001 -0.00001 -0.00001 0.00001 -0.00001 31 3 C 1S -0.00001 -0.00001 -0.00010 0.70181 -0.70215 32 2S -0.00017 0.00023 -0.00034 0.03426 -0.03497 33 2PX -0.00029 0.00020 0.00006 0.00078 -0.00077 34 2PY 0.00007 -0.00014 -0.00015 -0.00042 -0.00010 35 2PZ 0.00003 -0.00003 0.00000 -0.00003 0.00006 36 3S 0.00175 -0.00118 0.00055 -0.00468 0.01146 37 3PX 0.00161 -0.00044 0.00114 -0.00018 -0.00014 38 3PY -0.00015 0.00051 0.00080 0.00011 0.00280 39 3PZ -0.00015 0.00009 0.00001 -0.00005 -0.00001 40 4XX -0.00012 0.00005 0.00018 -0.00652 0.00617 41 4YY -0.00014 -0.00002 -0.00001 -0.00659 0.00628 42 4ZZ -0.00003 -0.00001 -0.00012 -0.00696 0.00680 43 4XY 0.00004 -0.00010 0.00002 -0.00002 -0.00004 44 4XZ 0.00001 0.00000 0.00001 -0.00005 0.00006 45 4YZ -0.00001 0.00001 0.00001 -0.00001 -0.00001 46 4 H 1S 0.00000 0.00013 -0.00007 -0.00024 0.00000 47 2S 0.00000 -0.00001 0.00285 -0.00005 0.00000 48 5 H 1S -0.00001 0.00012 0.00008 -0.00043 -0.00031 49 2S -0.00027 0.00012 0.00066 0.00115 0.00121 50 6 H 1S 0.00001 0.00012 0.00008 -0.00043 0.00031 51 2S 0.00027 0.00011 0.00066 0.00115 -0.00121 52 7 H 1S 0.00000 0.00017 -0.00019 -0.00001 0.00000 53 2S 0.00000 0.00014 0.00236 0.00035 0.00000 54 8 O 1S 0.70722 0.69667 -0.00007 0.00004 -0.00005 55 2S 0.01832 0.01816 0.00000 0.00043 0.00011 56 2PX -0.00022 -0.00020 -0.00010 0.00003 0.00003 57 2PY -0.00065 -0.00061 -0.00001 -0.00007 0.00003 58 2PZ 0.00012 0.00013 -0.00001 0.00004 -0.00001 59 3S 0.00943 0.00882 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 -0.00584 -0.00573 -0.00023 -0.00019 -0.00051 64 4YY -0.00584 -0.00579 -0.00054 0.00014 -0.00013 65 4ZZ -0.00582 -0.00567 0.00010 0.00040 0.00020 66 4XY 0.00002 0.00000 0.00024 -0.00011 -0.00028 67 4XZ 0.00001 -0.00001 -0.00002 0.00005 0.00009 68 4YZ 0.00001 0.00002 0.00011 0.00010 0.00004 69 9 O 1S -0.69665 0.70723 -0.00007 0.00004 0.00005 70 2S -0.01804 0.01844 0.00000 0.00043 -0.00011 71 2PX 0.00022 -0.00020 -0.00010 0.00003 -0.00003 72 2PY -0.00064 0.00062 0.00001 0.00007 0.00003 73 2PZ -0.00011 0.00013 -0.00001 0.00004 0.00001 74 3S -0.00929 0.00896 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 0.00575 -0.00582 -0.00023 -0.00019 0.00051 79 4YY 0.00575 -0.00588 -0.00054 0.00014 0.00013 80 4ZZ 0.00573 -0.00576 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 -- -1.10935 -1.01368 -0.76948 -0.65007 -0.61313 1 1 C 1S -0.08252 0.00000 0.11310 -0.12824 0.00000 2 2S 0.15888 0.00000 -0.23779 0.26934 0.00000 3 2PX -0.08472 0.00000 -0.01020 0.08638 0.00000 4 2PY 0.00000 0.12692 0.00000 0.00000 0.21811 5 2PZ -0.01566 0.00000 0.01362 0.02183 0.00000 6 3S 0.02884 0.00000 -0.16665 0.25459 0.00000 7 3PX 0.01161 0.00000 -0.01386 0.03059 0.00000 8 3PY 0.00000 0.00553 0.00000 0.00000 0.05636 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 -0.02447 0.00000 0.00000 -0.01824 14 4XZ 0.00282 0.00000 0.00048 -0.00378 0.00000 15 4YZ 0.00000 -0.00515 0.00000 0.00000 -0.00690 16 2 C 1S -0.05891 -0.04450 -0.13164 -0.06784 0.09894 17 2S 0.10884 0.08522 0.26495 0.13720 -0.20541 18 2PX 0.07564 0.07492 -0.00343 -0.11510 0.00282 19 2PY -0.00969 0.04793 -0.08111 -0.16434 -0.14874 20 2PZ -0.00606 -0.00653 -0.00351 0.01955 0.00551 21 3S 0.03815 -0.01287 0.17510 0.10887 -0.17888 22 3PX -0.00536 -0.03692 -0.01209 -0.03222 0.02017 23 3PY 0.00230 0.02735 -0.00855 -0.02791 -0.03955 24 3PZ 0.00109 0.00275 0.00093 0.00667 -0.00049 25 4XX 0.01170 0.01444 -0.00542 -0.01368 -0.00550 26 4YY -0.00128 -0.00834 0.00770 0.00668 0.00350 27 4ZZ -0.00926 -0.00680 -0.01406 -0.00432 0.01076 28 4XY 0.00253 0.00746 -0.00279 -0.01216 0.00198 29 4XZ -0.00171 -0.00202 -0.00111 0.00266 0.00224 30 4YZ -0.00059 -0.00085 -0.00018 0.00064 0.00082 31 3 C 1S -0.05891 0.04450 -0.13164 -0.06784 -0.09894 32 2S 0.10884 -0.08522 0.26495 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46 4 H 1S 0.53981 47 2S 0.32560 48 5 H 1S 0.52714 49 2S 0.30800 50 6 H 1S 0.52714 51 2S 0.30800 52 7 H 1S 0.53974 53 2S 0.30151 54 8 O 1S 1.99238 55 2S 0.90235 56 2PX 0.81764 57 2PY 0.96238 58 2PZ 1.13058 59 3S 1.00044 60 3PX 0.40388 61 3PY 0.56002 62 3PZ 0.68729 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 0.96238 73 2PZ 1.13058 74 3S 1.00044 75 3PX 0.40388 76 3PY 0.56002 77 3PZ 0.68729 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 4.655106 -0.060704 -0.060704 0.352130 0.006379 0.006379 2 C -0.060704 4.824602 0.629376 0.007491 0.372554 -0.041802 3 C -0.060704 0.629376 4.824602 0.007492 -0.041802 0.372554 4 H 0.352130 0.007491 0.007492 0.673697 -0.000051 -0.000051 5 H 0.006379 0.372554 -0.041802 -0.000051 0.529479 0.000925 6 H 0.006379 -0.041802 0.372554 -0.000051 0.000925 0.529479 7 H 0.370642 0.004576 0.004576 -0.067038 -0.000197 -0.000197 8 O 0.264424 0.249825 -0.046104 -0.054132 -0.034815 0.002674 9 O 0.264424 -0.046104 0.249825 -0.054132 0.002674 -0.034815 7 8 9 1 C 0.370642 0.264424 0.264424 2 C 0.004576 0.249825 -0.046104 3 C 0.004576 -0.046104 0.249825 4 H -0.067038 -0.054132 -0.054132 5 H -0.000197 -0.034815 0.002674 6 H -0.000197 0.002674 -0.034815 7 H 0.593417 -0.032265 -0.032265 8 O -0.032265 8.165754 -0.042687 9 O -0.032265 -0.042687 8.165755 Mulliken charges: 1 1 C 0.201925 2 C 0.060184 3 C 0.060185 4 H 0.134595 5 H 0.164856 6 H 0.164856 7 H 0.158751 8 O -0.472675 9 O -0.472676 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495270 2 C 0.225040 3 C 0.225041 8 O -0.472675 9 O -0.472676 APT charges: 1 1 C 0.770101 2 C 0.237585 3 C 0.237586 4 H -0.097192 5 H 0.082458 6 H 0.082459 7 H -0.046157 8 O -0.633420 9 O -0.633420 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.626752 2 C 0.320044 3 C 0.320044 8 O -0.633420 9 O -0.633420 Electronic spatial extent (au): = 296.4281 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5946 Y= 0.0000 Z= 0.3872 Tot= 0.7096 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0484 YY= -30.8552 ZZ= -29.5572 XY= 0.0000 XZ= -0.1002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7719 YY= -3.0349 ZZ= -1.7370 XY= 0.0000 XZ= -0.1002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0996 YYY= 0.0000 ZZZ= -0.8347 XYY= -6.3061 XXY= 0.0000 XXZ= -0.3977 XZZ= 3.2716 YZZ= 0.0000 YYZ= 0.3636 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6544 YYYY= -155.0369 ZZZZ= -35.1740 XXXY= 0.0000 XXXZ= -3.0406 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.1107 ZZZY= 0.0000 XXYY= -46.7624 XXZZ= -36.6564 YYZZ= -32.2952 XXYZ= 0.0000 YYXZ= -0.0871 ZZXY= 0.0000 N-N= 1.776655817510D+02 E-N=-9.803367345686D+02 KE= 2.647884426526D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176769 29.026879 2 O -19.176765 29.027149 3 O -10.292839 15.888547 4 O -10.235169 15.873855 5 O -10.234268 15.887495 6 O -1.109348 2.289699 7 O -1.013675 2.786245 8 O -0.769477 1.767347 9 O -0.650070 1.926311 10 O -0.613128 1.765289 11 O -0.539384 1.341870 12 O -0.505173 1.277490 13 O -0.452079 1.630946 14 O -0.441436 1.749864 15 O -0.388708 2.034562 16 O -0.367150 2.412049 17 O -0.352462 1.370586 18 O -0.337716 2.362249 19 O -0.195920 1.975789 20 V 0.037955 1.654362 21 V 0.115624 1.811084 22 V 0.119243 1.062609 23 V 0.130590 1.302178 24 V 0.141136 1.852601 25 V 0.166534 1.457508 26 V 0.166780 1.208602 27 V 0.194715 2.514675 28 V 0.324178 1.769840 29 V 0.391482 2.410212 30 V 0.482872 1.804298 31 V 0.518164 2.098940 32 V 0.533224 2.401347 33 V 0.545196 2.660871 34 V 0.580452 1.856056 35 V 0.604323 2.568319 36 V 0.622939 2.167924 37 V 0.668654 2.012131 38 V 0.729470 2.130056 39 V 0.809639 2.682879 40 V 0.827828 2.796766 41 V 0.832521 2.633954 42 V 0.868422 2.432640 43 V 0.898902 2.691926 44 V 0.960081 3.301810 45 V 1.007020 2.498458 46 V 1.034340 2.497953 47 V 1.057474 3.079617 48 V 1.059657 2.787119 49 V 1.153635 2.738072 50 V 1.213450 2.662312 51 V 1.287116 3.091272 52 V 1.393905 2.491828 53 V 1.441297 2.704970 54 V 1.454304 2.736752 55 V 1.518191 2.852348 56 V 1.571293 2.712101 57 V 1.685421 2.815841 58 V 1.716413 2.747203 59 V 1.861201 3.319036 60 V 1.911305 3.618627 61 V 1.937202 3.621119 62 V 1.979462 3.840440 63 V 1.993135 3.554414 64 V 2.064061 3.604908 65 V 2.142433 3.557312 66 V 2.187407 3.889387 67 V 2.242684 3.531741 68 V 2.267471 3.591126 69 V 2.377987 3.637107 70 V 2.420501 3.728355 71 V 2.522692 3.775930 72 V 2.551353 4.350625 73 V 2.689508 4.423513 74 V 2.715867 4.284137 75 V 2.728537 4.876645 76 V 2.868675 4.609031 77 V 2.904575 4.700061 78 V 3.102632 4.777163 79 V 3.911361 10.626528 80 V 4.029302 11.035557 81 V 4.145980 10.299049 82 V 4.293923 10.139408 83 V 4.337296 10.004302 Total kinetic energy from orbitals= 2.647884426526D+02 Exact polarizability: 40.132 0.000 37.495 0.077 0.000 22.091 Approx polarizability: 51.837 0.000 68.278 -0.488 0.000 30.557 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 --- 0.0004 0.0009 0.0011 2.4904 4.9259 5.8437 Low frequencies --- 152.4610 509.6972 715.4626 Diagonal vibrational polarizability: 4.9489441 3.8898889 16.5964174 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 -- 152.4607 509.6972 715.4626 Red. masses -- 2.6206 4.5517 1.4408 Frc consts -- 0.0359 0.6967 0.4345 IR Inten -- 11.2941 0.1347 44.3464 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 6 0.02 0.00 0.10 0.01 0.00 0.34 -0.02 0.00 0.09 3 6 0.02 0.00 0.10 -0.01 0.00 -0.34 -0.02 0.00 0.09 4 1 -0.55 0.00 0.37 0.00 0.13 0.00 0.06 0.00 -0.01 5 1 0.03 0.00 0.21 0.03 0.01 0.58 -0.02 0.05 -0.69 6 1 0.03 0.00 0.21 -0.03 0.01 -0.58 -0.02 -0.05 -0.69 7 1 0.25 0.00 0.54 0.00 -0.03 0.00 0.04 0.00 -0.01 8 8 0.01 -0.02 -0.18 0.01 -0.03 -0.18 0.00 -0.09 -0.02 9 8 0.01 0.02 -0.18 -0.01 -0.03 0.18 0.00 0.09 -0.02 4 5 6 A A A Frequencies -- 724.7253 780.2310 885.5218 Red. masses -- 3.6639 1.2719 8.1849 Frc consts -- 1.1338 0.4562 3.7815 IR Inten -- 12.9265 0.2019 15.8647 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 6 0.11 0.01 0.07 0.00 -0.01 -0.11 -0.19 0.33 0.00 3 6 0.11 -0.01 0.07 0.00 -0.01 0.11 0.19 0.33 0.00 4 1 -0.34 0.00 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 5 1 -0.13 -0.22 -0.53 0.06 0.01 0.70 -0.20 0.34 0.16 6 1 -0.13 0.22 -0.53 -0.06 0.01 -0.70 0.20 0.34 -0.16 7 1 -0.08 0.00 0.04 0.00 -0.01 0.00 0.00 0.24 0.00 8 8 -0.01 0.26 0.00 0.01 0.00 -0.01 -0.28 -0.18 0.00 9 8 -0.01 -0.26 0.00 -0.01 0.00 0.01 0.28 -0.18 0.00 7 8 9 A A A Frequencies -- 944.0147 1009.0173 1023.9076 Red. masses -- 3.4669 4.6304 5.3994 Frc consts -- 1.8203 2.7776 3.3352 IR Inten -- 90.8754 15.8429 15.8811 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 6 0.05 0.03 -0.02 0.32 -0.03 0.01 -0.22 0.00 0.02 3 6 -0.05 0.03 0.02 -0.32 -0.03 -0.01 -0.22 0.00 0.02 4 1 0.00 0.18 0.00 0.00 0.38 0.00 0.49 0.00 0.08 5 1 0.33 0.32 -0.10 0.50 0.16 0.01 -0.32 -0.08 -0.01 6 1 -0.33 0.32 0.10 -0.50 0.16 -0.01 -0.32 0.08 -0.01 7 1 0.00 0.58 0.00 0.00 0.11 0.00 0.39 0.00 0.05 8 8 0.02 -0.19 0.04 -0.19 0.05 0.00 -0.01 0.17 -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 -- 1121.0973 1167.2399 1205.5891 Red. masses -- 1.7674 1.5614 2.3263 Frc consts -- 1.3088 1.2534 1.9921 IR Inten -- 34.0585 14.4343 171.3198 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 6 0.11 -0.06 -0.01 -0.02 0.03 0.01 0.11 0.02 -0.01 3 6 0.11 0.06 -0.01 -0.02 -0.03 0.01 0.11 -0.02 -0.01 4 1 0.32 0.00 -0.01 0.58 0.00 -0.09 0.05 0.00 0.05 5 1 -0.31 -0.54 0.03 0.13 0.20 -0.03 0.50 0.43 -0.04 6 1 -0.31 0.54 0.03 0.13 -0.20 -0.03 0.50 -0.43 -0.04 7 1 -0.19 0.00 -0.16 -0.59 0.00 -0.37 0.10 0.00 0.02 8 8 -0.08 -0.04 -0.02 0.04 0.03 -0.05 -0.17 0.02 0.00 9 8 -0.08 0.04 -0.02 0.04 -0.03 -0.05 -0.17 -0.02 0.00 13 14 15 A A A Frequencies -- 1220.6816 1315.6002 1466.8201 Red. masses -- 1.0788 1.2806 1.3629 Frc consts -- 0.9471 1.3059 1.7277 IR Inten -- 0.7421 2.4762 8.3196 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 6 0.03 0.00 -0.01 0.08 0.06 -0.01 -0.06 -0.04 0.01 3 6 -0.03 0.00 0.01 -0.08 0.06 0.01 0.06 -0.04 -0.01 4 1 0.00 -0.63 0.00 0.00 0.45 0.00 0.00 0.71 0.00 5 1 -0.06 -0.10 0.00 -0.40 -0.46 0.04 0.12 0.17 -0.01 6 1 0.06 -0.10 0.00 0.40 -0.46 -0.04 -0.12 0.17 0.01 7 1 0.00 0.76 0.00 0.00 0.16 0.00 0.00 0.62 0.00 8 8 0.01 0.01 -0.03 0.02 -0.04 0.01 0.05 0.02 0.00 9 8 -0.01 0.01 0.03 -0.02 -0.04 -0.01 -0.05 0.02 0.00 16 17 18 A A A Frequencies -- 1567.4976 1702.6071 2973.5428 Red. masses -- 1.1056 5.8155 1.0725 Frc consts -- 1.6005 9.9327 5.5871 IR Inten -- 7.2810 29.6584 125.8847 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 6 0.01 0.00 0.00 0.07 0.46 -0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.07 -0.46 -0.01 0.00 0.00 0.00 4 1 0.65 0.00 -0.27 0.04 0.00 0.00 0.33 0.00 0.92 5 1 0.01 0.00 0.00 -0.52 -0.04 0.05 0.00 0.00 0.00 6 1 0.01 0.00 0.00 -0.52 0.04 0.05 0.00 0.00 0.00 7 1 0.45 0.00 0.54 0.07 0.00 0.03 0.11 0.00 -0.13 8 8 -0.01 0.01 0.00 -0.03 -0.04 0.01 0.00 0.00 0.00 9 8 -0.01 -0.01 0.00 -0.03 0.04 0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 3114.9488 3300.8388 3326.1978 Red. masses -- 1.0976 1.0885 1.1130 Frc consts -- 6.2750 6.9878 7.2550 IR Inten -- 50.3354 1.4519 1.6073 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 6 0.00 0.00 0.00 -0.04 0.04 0.00 -0.05 0.05 0.00 3 6 0.00 0.00 0.00 0.04 0.04 0.00 -0.05 -0.05 0.00 4 1 -0.06 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.01 0.00 0.00 0.52 -0.48 -0.03 0.51 -0.48 -0.03 6 1 0.01 0.00 0.00 -0.52 -0.48 0.03 0.51 0.48 -0.03 7 1 0.72 0.00 -0.67 0.00 0.00 0.00 -0.01 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 201.59598 210.81672 397.24034 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 0.41085 0.21804 Rotational constants (GHZ): 8.95227 8.56071 4.54320 Zero-point vibrational energy 180801.8 (Joules/Mol) 43.21266 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 219.36 733.34 1029.39 1042.72 1122.58 (Kelvin) 1274.07 1358.22 1451.75 1473.17 1613.01 1679.40 1734.57 1756.29 1892.85 2110.42 2255.28 2449.67 4278.26 4481.71 4749.16 4785.65 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 0.571954D-19 -19.242639 -44.307813 Total V=0 0.270662D+13 12.432427 28.626721 Vib (Bot) 0.511858D-31 -31.290850 -72.049846 Vib (Bot) 1 0.132902D+01 0.123533 0.284445 Vib (Bot) 2 0.319667D+00 -0.495302 -1.140476 Vib (V=0) 0.242223D+01 0.384215 0.884688 Vib (V=0) 1 0.191997D+01 0.283294 0.652308 Vib (V=0) 2 0.109345D+01 0.038800 0.089341 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465122D+05 4.667567 10.747469 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038757 0.000000043 0.000015563 2 6 0.000030825 0.000044129 0.000003069 3 6 0.000030472 -0.000043927 0.000003576 4 1 0.000007535 0.000000065 -0.000011695 5 1 -0.000006889 -0.000006987 -0.000000592 6 1 -0.000006933 0.000006961 -0.000000482 7 1 0.000018930 -0.000000072 0.000006561 8 8 -0.000017811 -0.000020520 -0.000007852 9 8 -0.000017371 0.000020309 -0.000008149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044129 RMS 0.000019140 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027677 RMS 0.000009367 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 0.10680 0.11508 0.12083 Eigenvalues --- 0.20765 0.26509 0.26680 0.29229 0.32170 Eigenvalues --- 0.34976 0.37907 0.38482 0.38967 0.42472 Eigenvalues --- 0.58832 Angle between quadratic step and forces= 46.63 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005005 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 2.08621 -0.00001 0.00000 -0.00005 -0.00005 2.08616 R2 2.06626 -0.00002 0.00000 -0.00006 -0.00006 2.06620 R3 2.69846 0.00001 0.00000 0.00003 0.00003 2.69849 R4 2.69846 0.00001 0.00000 0.00003 0.00003 2.69849 R5 2.51360 -0.00002 0.00000 -0.00005 -0.00005 2.51355 R6 2.03788 0.00000 0.00000 0.00000 0.00000 2.03787 R7 2.62552 0.00003 0.00000 0.00009 0.00009 2.62560 R8 2.03788 0.00000 0.00000 0.00000 0.00000 2.03787 R9 2.62552 0.00003 0.00000 0.00008 0.00008 2.62560 A1 1.93575 0.00001 0.00000 0.00008 0.00008 1.93583 A2 1.91018 0.00000 0.00000 0.00001 0.00001 1.91019 A3 1.91018 0.00000 0.00000 0.00000 0.00000 1.91019 A4 1.91598 0.00000 0.00000 -0.00004 -0.00004 1.91594 A5 1.91598 0.00000 0.00000 -0.00004 -0.00004 1.91594 A6 1.87473 0.00000 0.00000 -0.00002 -0.00002 1.87472 A7 2.31348 0.00001 0.00000 0.00010 0.00010 2.31358 A8 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A9 2.04073 -0.00001 0.00000 -0.00011 -0.00011 2.04062 A10 2.31348 0.00001 0.00000 0.00010 0.00010 2.31358 A11 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A12 2.04073 -0.00001 0.00000 -0.00011 -0.00011 2.04062 A13 1.81622 0.00000 0.00000 -0.00001 -0.00001 1.81621 A14 1.81622 0.00000 0.00000 -0.00001 -0.00001 1.81621 D1 -1.75516 0.00000 0.00000 0.00009 0.00009 -1.75507 D2 2.39961 0.00000 0.00000 0.00001 0.00001 2.39962 D3 0.31714 0.00000 0.00000 0.00009 0.00009 0.31723 D4 1.75516 0.00000 0.00000 -0.00009 -0.00009 1.75507 D5 -2.39961 0.00000 0.00000 -0.00001 -0.00001 -2.39962 D6 -0.31713 0.00000 0.00000 -0.00009 -0.00009 -0.31723 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.09282 0.00000 0.00000 -0.00001 -0.00001 3.09281 D9 -3.09281 0.00000 0.00000 0.00000 0.00000 -3.09281 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.19833 0.00000 0.00000 -0.00006 -0.00006 -0.19838 D12 2.98356 0.00000 0.00000 -0.00006 -0.00006 2.98351 D13 0.19832 0.00000 0.00000 0.00006 0.00006 0.19838 D14 -2.98357 0.00000 0.00000 0.00006 0.00006 -2.98351 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000131 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-7.010116D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.104 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0934 -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(2,3) 1.3301 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R7 R(2,8) 1.3894 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0784 -DE/DX = 0.0 ! ! R9 R(3,9) 1.3894 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.9102 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.4454 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.4454 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.7777 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.7777 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.4143 -DE/DX = 0.0 ! ! A7 A(3,2,5) 132.5525 -DE/DX = 0.0 ! ! A8 A(3,2,8) 110.4695 -DE/DX = 0.0 ! ! A9 A(5,2,8) 116.9252 -DE/DX = 0.0 ! ! A10 A(2,3,6) 132.5525 -DE/DX = 0.0 ! ! A11 A(2,3,9) 110.4695 -DE/DX = 0.0 ! ! A12 A(6,3,9) 116.9252 -DE/DX = 0.0 ! ! A13 A(1,8,2) 104.0618 -DE/DX = 0.0 ! ! A14 A(1,9,3) 104.0618 -DE/DX = 0.0 ! ! D1 D(4,1,8,2) -100.5632 -DE/DX = 0.0 ! ! D2 D(7,1,8,2) 137.4875 -DE/DX = 0.0 ! ! D3 D(9,1,8,2) 18.1706 -DE/DX = 0.0 ! ! D4 D(4,1,9,3) 100.5633 -DE/DX = 0.0 ! ! D5 D(7,1,9,3) -137.4874 -DE/DX = 0.0 ! ! D6 D(8,1,9,3) -18.1704 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,9) 177.2054 -DE/DX = 0.0 ! ! D9 D(8,2,3,6) -177.2052 -DE/DX = 0.0 ! ! D10 D(8,2,3,9) 0.0002 -DE/DX = 0.0 ! ! D11 D(3,2,8,1) -11.3633 -DE/DX = 0.0 ! ! D12 D(5,2,8,1) 170.9456 -DE/DX = 0.0 ! ! D13 D(2,3,9,1) 11.3629 -DE/DX = 0.0 ! ! 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FOR SIX YEARS I HAD STRUGGLED WITH THE BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST, EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS. -- MAX PLANCK, 1931 Job cpu time: 0 days 0 hours 2 minutes 58.4 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Wed Dec 7 17:06:58 2016.