Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13772. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Jan-2018 ****************************************** %chk=H:\Transition structures\Exercise_2_dioxole_B3YLP_CPYX.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.15117 -0.00009 0.19006 C -0.9877 0.66438 0.10002 C -0.9878 -0.66422 0.09992 O 0.30928 -1.15696 -0.19009 H 2.17956 -0.00009 -0.42172 H -1.78153 1.39411 0.20005 H -1.78177 -1.39381 0.19985 O 0.3095 1.15691 -0.18992 H 1.37943 -0.00022 1.38193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4804 estimate D2E/DX2 ! ! R2 R(1,5) 1.1966 estimate D2E/DX2 ! ! R3 R(1,8) 1.4803 estimate D2E/DX2 ! ! R4 R(1,9) 1.2135 estimate D2E/DX2 ! ! R5 R(2,3) 1.3286 estimate D2E/DX2 ! ! R6 R(2,6) 1.0829 estimate D2E/DX2 ! ! R7 R(2,8) 1.4175 estimate D2E/DX2 ! ! R8 R(3,4) 1.4175 estimate D2E/DX2 ! ! R9 R(3,7) 1.0829 estimate D2E/DX2 ! ! A1 A(4,1,5) 110.944 estimate D2E/DX2 ! ! A2 A(4,1,8) 102.7982 estimate D2E/DX2 ! ! A3 A(4,1,9) 111.0439 estimate D2E/DX2 ! ! A4 A(5,1,8) 110.9407 estimate D2E/DX2 ! ! A5 A(5,1,9) 109.9062 estimate D2E/DX2 ! ! A6 A(8,1,9) 111.0468 estimate D2E/DX2 ! ! A7 A(3,2,6) 132.362 estimate D2E/DX2 ! ! A8 A(3,2,8) 110.3351 estimate D2E/DX2 ! ! A9 A(6,2,8) 117.1031 estimate D2E/DX2 ! ! A10 A(2,3,4) 110.3381 estimate D2E/DX2 ! ! A11 A(2,3,7) 132.3602 estimate D2E/DX2 ! ! A12 A(4,3,7) 117.1019 estimate D2E/DX2 ! ! A13 A(1,4,3) 101.3141 estimate D2E/DX2 ! ! A14 A(1,8,2) 101.3171 estimate D2E/DX2 ! ! D1 D(5,1,4,3) -153.6857 estimate D2E/DX2 ! ! D2 D(8,1,4,3) -35.0408 estimate D2E/DX2 ! ! D3 D(9,1,4,3) 83.775 estimate D2E/DX2 ! ! D4 D(4,1,8,2) 35.0412 estimate D2E/DX2 ! ! D5 D(5,1,8,2) 153.6884 estimate D2E/DX2 ! ! D6 D(9,1,8,2) -83.7726 estimate D2E/DX2 ! ! D7 D(6,2,3,4) 174.5761 estimate D2E/DX2 ! ! D8 D(6,2,3,7) 0.0002 estimate D2E/DX2 ! ! D9 D(8,2,3,4) -0.0005 estimate D2E/DX2 ! ! D10 D(8,2,3,7) -174.5765 estimate D2E/DX2 ! ! D11 D(3,2,8,1) -22.4597 estimate D2E/DX2 ! ! D12 D(6,2,8,1) 162.0398 estimate D2E/DX2 ! ! D13 D(2,3,4,1) 22.459 estimate D2E/DX2 ! ! D14 D(7,3,4,1) -162.0412 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 1.151168 -0.000087 0.190059 2 6 0 -0.987696 0.664383 0.100017 3 6 0 -0.987800 -0.664217 0.099921 4 8 0 0.309281 -1.156964 -0.190090 5 1 0 2.179563 -0.000085 -0.421720 6 1 0 -1.781528 1.394111 0.200046 7 1 0 -1.781768 -1.393808 0.199845 8 8 0 0.309504 1.156905 -0.189920 9 1 0 1.379429 -0.000218 1.381933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.241510 0.000000 3 C 2.241512 1.328600 0.000000 4 O 1.480423 2.254688 1.417507 0.000000 5 H 1.196608 3.277996 3.278013 2.211329 0.000000 6 H 3.247244 1.082903 2.208335 3.321396 4.245070 7 H 3.247255 2.208317 1.082900 2.140241 4.245109 8 O 1.480342 1.417522 2.254660 2.313869 2.211216 9 H 1.213535 2.772775 2.772764 2.225878 1.973165 6 7 8 9 6 H 0.000000 7 H 2.787919 0.000000 8 O 2.140270 3.321366 0.000000 9 H 3.651391 3.651382 2.225847 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 1.148011 -0.000079 0.192560 2 6 0 -0.988973 0.664393 0.065515 3 6 0 -0.989083 -0.664207 0.065519 4 8 0 0.312814 -1.156981 -0.201993 5 1 0 2.186826 -0.000128 -0.401354 6 1 0 -1.784412 1.394132 0.151753 7 1 0 -1.784663 -1.393787 0.151762 8 8 0 0.313046 1.156888 -0.201998 9 1 0 1.355639 -0.000119 1.388201 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4942999 8.2438917 4.4785292 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.169426850728 -0.000148390484 0.363886105578 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 2.169426850728 -0.000148390484 0.363886105578 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 2.169426850728 -0.000148390484 0.363886105578 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.169426850728 -0.000148390484 0.363886105578 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.868888961928 1.255521637558 0.123804559415 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 -1.868888961928 1.255521637558 0.123804559415 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 -1.868888961928 1.255521637558 0.123804559415 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.868888961928 1.255521637558 0.123804559415 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.869096132355 -1.255168508277 0.123813260090 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 -1.869096132355 -1.255168508277 0.123813260090 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 -1.869096132355 -1.255168508277 0.123813260090 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.869096132355 -1.255168508277 0.123813260090 0.8000000000D+00 0.1000000000D+01 Atom O4 Shell 13 S 6 bf 46 - 46 0.591132288619 -2.186377877853 -0.381711716603 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O4 Shell 14 SP 3 bf 47 - 50 0.591132288619 -2.186377877853 -0.381711716603 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O4 Shell 15 SP 1 bf 51 - 54 0.591132288619 -2.186377877853 -0.381711716603 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 16 D 1 bf 55 - 60 0.591132288619 -2.186377877853 -0.381711716603 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 4.132502241893 -0.000241895554 -0.758448513603 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 4.132502241893 -0.000241895554 -0.758448513603 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -3.372049349910 2.634528536304 0.286770852116 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -3.372049349910 2.634528536304 0.286770852116 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -3.372525217148 -2.633874866054 0.286789239949 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -3.372525217148 -2.633874866054 0.286789239949 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 23 S 6 bf 67 - 67 0.591572122580 2.186200849500 -0.381720196546 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 24 SP 3 bf 68 - 71 0.591572122580 2.186200849500 -0.381720196546 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 25 SP 1 bf 72 - 75 0.591572122580 2.186200849500 -0.381720196546 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 26 D 1 bf 76 - 81 0.591572122580 2.186200849500 -0.381720196546 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 2.561786496907 -0.000223980652 2.623320176235 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 2.561786496907 -0.000223980652 2.623320176235 0.1612777588D+00 0.1000000000D+01 There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 173.9861496215 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= 2.34D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.090574432 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0107 ********************************************************************** 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 -- -19.18069 -19.18068 -10.31910 -10.23935 -10.23844 Alpha occ. eigenvalues -- -1.08770 -0.99687 -0.75898 -0.64306 -0.59802 Alpha occ. eigenvalues -- -0.53085 -0.48754 -0.44491 -0.43213 -0.38615 Alpha occ. eigenvalues -- -0.37210 -0.34446 -0.31787 -0.21094 Alpha virt. eigenvalues -- 0.02553 0.08908 0.09975 0.11477 0.12222 Alpha virt. eigenvalues -- 0.13689 0.15601 0.17778 0.30298 0.38683 Alpha virt. eigenvalues -- 0.48020 0.51712 0.52704 0.54005 0.57342 Alpha virt. eigenvalues -- 0.60468 0.62506 0.66876 0.70962 0.75623 Alpha virt. eigenvalues -- 0.80278 0.82632 0.86744 0.87051 0.94279 Alpha virt. eigenvalues -- 1.00871 1.03930 1.04839 1.06971 1.17553 Alpha virt. eigenvalues -- 1.20030 1.22955 1.37525 1.40689 1.52759 Alpha virt. eigenvalues -- 1.53668 1.56781 1.66300 1.70722 1.77754 Alpha virt. eigenvalues -- 1.87334 1.87461 1.91838 1.92262 2.02400 Alpha virt. eigenvalues -- 2.09516 2.14697 2.21740 2.26685 2.35295 Alpha virt. eigenvalues -- 2.36660 2.48021 2.51662 2.58682 2.71241 Alpha virt. eigenvalues -- 2.73490 2.83649 2.87374 3.07971 3.80542 Alpha virt. eigenvalues -- 4.01361 4.13791 4.25982 4.32601 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.18069 -19.18068 -10.31910 -10.23935 -10.23844 1 1 C 1S 0.00001 0.00003 0.99318 -0.00001 0.00000 2 2S 0.00005 0.00020 0.04747 -0.00043 0.00000 3 2PX -0.00005 -0.00020 -0.00091 -0.00005 0.00000 4 2PY 0.00034 -0.00009 0.00000 0.00000 0.00002 5 2PZ -0.00004 -0.00015 -0.00026 -0.00014 0.00000 6 3S -0.00065 -0.00248 -0.01268 0.00205 0.00000 7 3PX 0.00014 0.00052 0.00115 -0.00190 0.00000 8 3PY -0.00091 0.00024 0.00000 0.00000 0.00004 9 3PZ 0.00014 0.00053 -0.00028 0.00045 0.00000 10 4XX 0.00007 0.00025 -0.00853 0.00020 0.00000 11 4YY 0.00011 0.00041 -0.00855 0.00001 0.00000 12 4ZZ 0.00004 0.00013 -0.00861 -0.00009 0.00000 13 4XY -0.00023 0.00006 0.00000 0.00000 -0.00011 14 4XZ 0.00002 0.00009 0.00002 0.00009 0.00000 15 4YZ -0.00013 0.00003 0.00000 0.00000 0.00005 16 2 C 1S 0.00000 0.00000 -0.00008 0.70152 0.70247 17 2S 0.00016 0.00016 -0.00033 0.03420 0.03491 18 2PX 0.00031 0.00014 0.00004 0.00070 0.00067 19 2PY 0.00010 0.00010 0.00011 0.00036 -0.00015 20 2PZ -0.00007 -0.00005 -0.00001 -0.00006 -0.00011 21 3S -0.00181 -0.00061 0.00059 -0.00484 -0.01172 22 3PX -0.00150 0.00000 0.00100 -0.00040 -0.00002 23 3PY -0.00030 -0.00036 -0.00063 0.00001 0.00281 24 3PZ 0.00033 0.00008 0.00003 -0.00005 0.00007 25 4XX 0.00017 0.00006 0.00016 -0.00655 -0.00623 26 4YY 0.00013 -0.00005 -0.00002 -0.00655 -0.00627 27 4ZZ 0.00004 0.00000 -0.00011 -0.00689 -0.00675 28 4XY 0.00007 0.00009 -0.00002 0.00001 -0.00007 29 4XZ -0.00003 0.00000 0.00003 -0.00008 -0.00010 30 4YZ -0.00002 -0.00002 -0.00002 0.00002 -0.00002 31 3 C 1S -0.00001 0.00000 -0.00008 0.70214 -0.70185 32 2S -0.00006 0.00022 -0.00033 0.03423 -0.03488 33 2PX -0.00020 0.00027 0.00004 0.00070 -0.00067 34 2PY 0.00004 -0.00014 -0.00011 -0.00036 -0.00015 35 2PZ 0.00004 -0.00008 -0.00001 -0.00006 0.00011 36 3S 0.00128 -0.00142 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0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S -0.00031 0.00003 0.00000 0.00000 0.00000 73 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 74 3PY 0.00004 0.00004 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00006 76 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 78 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00001 0.00000 0.00002 0.00000 83 2S -0.00015 -0.00002 -0.00003 0.00011 -0.00014 61 62 63 64 65 61 5 H 1S 0.20747 62 2S 0.10815 0.14581 63 6 H 1S 0.00000 0.00000 0.21274 64 2S 0.00000 -0.00013 0.09820 0.11933 65 7 H 1S 0.00000 0.00000 0.00000 0.00002 0.21274 66 2S 0.00000 -0.00013 0.00002 0.00099 0.09820 67 8 O 1S 0.00000 0.00006 0.00000 0.00015 0.00000 68 2S -0.00002 -0.00091 -0.00004 -0.00229 0.00000 69 2PX -0.00006 -0.00200 -0.00012 -0.00323 0.00000 70 2PY -0.00002 -0.00083 -0.00001 -0.00020 0.00000 71 2PZ -0.00001 -0.00027 -0.00001 -0.00028 0.00000 72 3S -0.00141 -0.00568 -0.00210 -0.01219 0.00000 73 3PX -0.00176 -0.00613 -0.00235 -0.00915 0.00003 74 3PY -0.00053 -0.00298 -0.00016 -0.00064 0.00002 75 3PZ -0.00022 -0.00126 -0.00026 -0.00128 0.00000 76 4XX 0.00006 0.00057 0.00009 0.00028 0.00000 77 4YY 0.00000 -0.00016 0.00000 0.00016 0.00000 78 4ZZ 0.00000 0.00004 0.00000 0.00007 0.00000 79 4XY 0.00001 -0.00002 0.00001 0.00006 0.00000 80 4XZ 0.00000 0.00003 0.00000 -0.00002 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S -0.00034 -0.00756 0.00000 0.00000 0.00000 83 2S -0.00821 -0.03081 0.00000 0.00013 0.00000 66 67 68 69 70 66 2S 0.11933 67 8 O 1S 0.00000 2.07675 68 2S 0.00003 -0.04226 0.51232 69 2PX 0.00011 0.00000 0.00000 0.53375 70 2PY 0.00013 0.00000 0.00000 0.00000 0.67376 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S 0.00000 -0.04176 0.45882 0.00000 0.00000 73 3PX 0.00096 0.00000 0.00000 0.14262 0.00000 74 3PY 0.00120 0.00000 0.00000 0.00000 0.21855 75 3PZ -0.00002 0.00000 0.00000 0.00000 0.00000 76 4XX 0.00000 -0.00059 0.00149 0.00000 0.00000 77 4YY 0.00002 -0.00043 -0.00413 0.00000 0.00000 78 4ZZ 0.00000 -0.00037 -0.00613 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 -0.00001 -0.00002 -0.00001 83 2S 0.00013 -0.00001 0.00003 -0.00066 -0.00055 71 72 73 74 75 71 2PZ 0.79786 72 3S 0.00000 0.75721 73 3PX 0.00000 0.00000 0.15409 74 3PY 0.00000 0.00000 0.00000 0.28379 75 3PZ 0.28227 0.00000 0.00000 0.00000 0.40226 76 4XX 0.00000 0.00098 0.00000 0.00000 0.00000 77 4YY 0.00000 -0.01100 0.00000 0.00000 0.00000 78 4ZZ 0.00000 -0.00972 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S -0.00011 -0.00074 -0.00069 -0.00044 -0.00427 83 2S -0.00590 0.00043 -0.00287 -0.00200 -0.02768 76 77 78 79 80 76 4XX 0.00094 77 4YY -0.00005 0.00274 78 4ZZ 0.00000 -0.00008 0.00104 79 4XY 0.00000 0.00000 0.00000 0.00148 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00066 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00001 0.00000 0.00002 83 2S -0.00007 -0.00015 -0.00002 -0.00003 0.00011 81 82 83 81 4YZ 0.00137 82 9 H 1S 0.00000 0.20797 83 2S -0.00014 0.12495 0.21807 Gross orbital populations: 1 1 1 C 1S 1.99204 2 2S 0.70432 3 2PX 0.64844 4 2PY 0.50204 5 2PZ 0.70435 6 3S 0.55617 7 3PX 0.22391 8 3PY 0.11390 9 3PZ 0.31104 10 4XX 0.00931 11 4YY 0.00109 12 4ZZ 0.00740 13 4XY 0.01997 14 4XZ 0.01211 15 4YZ 0.01117 16 2 C 1S 1.99168 17 2S 0.70913 18 2PX 0.62094 19 2PY 0.76979 20 2PZ 0.63270 21 3S 0.45920 22 3PX 0.13165 23 3PY 0.16371 24 3PZ 0.42324 25 4XX 0.01219 26 4YY 0.00871 27 4ZZ -0.02537 28 4XY 0.01970 29 4XZ 0.00810 30 4YZ 0.00849 31 3 C 1S 1.99168 32 2S 0.70913 33 2PX 0.62098 34 2PY 0.76977 35 2PZ 0.63268 36 3S 0.45920 37 3PX 0.13167 38 3PY 0.16370 39 3PZ 0.42323 40 4XX 0.01219 41 4YY 0.00871 42 4ZZ -0.02537 43 4XY 0.01970 44 4XZ 0.00810 45 4YZ 0.00850 46 4 O 1S 1.99252 47 2S 0.90929 48 2PX 0.80428 49 2PY 0.96622 50 2PZ 1.10104 51 3S 1.01641 52 3PX 0.41678 53 3PY 0.57161 54 3PZ 0.67643 55 4XX 0.00982 56 4YY -0.00107 57 4ZZ -0.01384 58 4XY 0.00962 59 4XZ 0.00491 60 4YZ 0.00444 61 5 H 1S 0.49952 62 2S 0.33823 63 6 H 1S 0.52489 64 2S 0.30784 65 7 H 1S 0.52489 66 2S 0.30785 67 8 O 1S 1.99252 68 2S 0.90928 69 2PX 0.80430 70 2PY 0.96622 71 2PZ 1.10104 72 3S 1.01639 73 3PX 0.41679 74 3PY 0.57159 75 3PZ 0.67642 76 4XX 0.00982 77 4YY -0.00106 78 4ZZ -0.01384 79 4XY 0.00962 80 4XZ 0.00491 81 4YZ 0.00444 82 9 H 1S 0.49905 83 2S 0.37587 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.750039 -0.056949 -0.056943 0.246748 0.354604 0.005550 2 C -0.056949 4.849217 0.606622 -0.046246 0.003887 0.371008 3 C -0.056943 0.606622 4.849190 0.241013 0.003886 -0.042299 4 O 0.246748 -0.046246 0.241013 8.176484 -0.023514 0.002476 5 H 0.354604 0.003887 0.003886 -0.023514 0.569591 -0.000133 6 H 0.005550 0.371008 -0.042299 0.002476 -0.000133 0.528478 7 H 0.005550 -0.042302 0.371010 -0.033501 -0.000133 0.001022 8 O 0.246770 0.241010 -0.046246 -0.049262 -0.023521 -0.033499 9 H 0.321878 0.007630 0.007630 -0.045757 -0.046916 0.000133 7 8 9 1 C 0.005550 0.246770 0.321878 2 C -0.042302 0.241010 0.007630 3 C 0.371010 -0.046246 0.007630 4 O -0.033501 -0.049262 -0.045757 5 H -0.000133 -0.023521 -0.046916 6 H 0.001022 -0.033499 0.000133 7 H 0.528484 0.002476 0.000133 8 O 0.002476 8.176459 -0.045758 9 H 0.000133 -0.045758 0.675947 Mulliken charges: 1 1 C 0.182753 2 C 0.066124 3 C 0.066137 4 O -0.468442 5 H 0.162250 6 H 0.167265 7 H 0.167262 8 O -0.468429 9 H 0.125080 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.470083 2 C 0.233389 3 C 0.233399 4 O -0.468442 8 O -0.468429 Electronic spatial extent (au): = 304.5099 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6064 Y= 0.0002 Z= 0.9079 Tot= 1.0918 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5227 YY= -31.1526 ZZ= -29.9534 XY= -0.0007 XZ= 0.0434 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3536 YY= -3.2764 ZZ= -2.0772 XY= -0.0007 XZ= 0.0434 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9566 YYY= 0.0022 ZZZ= -1.3831 XYY= -6.8183 XXY= -0.0012 XXZ= -0.2916 XZZ= 2.7210 YZZ= -0.0003 YYZ= 0.5459 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.9661 YYYY= -156.9501 ZZZZ= -41.2277 XXXY= 0.0014 XXXZ= -5.3948 YYYX= -0.0020 YYYZ= 0.0001 ZZZX= 0.7511 ZZZY= -0.0001 XXYY= -48.1369 XXZZ= -38.6881 YYZZ= -33.6908 XXYZ= 0.0003 YYXZ= -0.3424 ZZXY= 0.0003 N-N= 1.739861496215D+02 E-N=-9.726594907248D+02 KE= 2.642633592659D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.180688 29.029145 2 O -19.180684 29.029588 3 O -10.319097 15.895247 4 O -10.239348 15.874701 5 O -10.238436 15.888297 6 O -1.087705 2.279227 7 O -0.996865 2.784500 8 O -0.758980 1.779832 9 O -0.643059 1.895237 10 O -0.598020 1.701309 11 O -0.530854 1.293244 12 O -0.487535 1.350733 13 O -0.444909 1.694610 14 O -0.432127 1.583269 15 O -0.386150 2.043048 16 O -0.372098 2.340976 17 O -0.344456 1.345708 18 O -0.317869 2.422197 19 O -0.210942 1.900812 20 V 0.025526 1.624831 21 V 0.089085 1.237811 22 V 0.099751 1.959675 23 V 0.114771 2.084984 24 V 0.122218 1.122163 25 V 0.136886 1.487937 26 V 0.156007 1.427650 27 V 0.177777 2.472858 28 V 0.302985 2.100809 29 V 0.386834 2.088201 30 V 0.480198 1.774929 31 V 0.517123 2.211900 32 V 0.527037 2.508012 33 V 0.540046 2.124348 34 V 0.573424 1.766340 35 V 0.604682 2.466631 36 V 0.625056 2.196055 37 V 0.668763 1.989575 38 V 0.709618 2.191874 39 V 0.756228 2.537977 40 V 0.802779 2.449319 41 V 0.826324 2.799234 42 V 0.867439 2.431263 43 V 0.870506 2.730590 44 V 0.942790 3.080668 45 V 1.008712 2.500144 46 V 1.039295 2.426400 47 V 1.048388 2.944812 48 V 1.069712 2.980496 49 V 1.175530 2.740244 50 V 1.200296 2.574826 51 V 1.229545 3.206512 52 V 1.375247 2.502363 53 V 1.406885 2.694641 54 V 1.527585 2.884631 55 V 1.536676 2.742366 56 V 1.567811 2.727675 57 V 1.662996 2.770314 58 V 1.707218 2.859917 59 V 1.777537 3.052513 60 V 1.873342 3.636416 61 V 1.874607 3.559781 62 V 1.918382 3.615132 63 V 1.922622 3.464025 64 V 2.023996 3.458963 65 V 2.095157 3.502681 66 V 2.146972 3.910805 67 V 2.217395 3.488844 68 V 2.266851 3.557107 69 V 2.352948 3.627573 70 V 2.366601 3.661588 71 V 2.480207 3.715821 72 V 2.516620 4.204425 73 V 2.586823 4.022694 74 V 2.712411 4.830905 75 V 2.734904 4.427858 76 V 2.836488 4.643726 77 V 2.873742 4.629510 78 V 3.079715 4.693827 79 V 3.805424 10.394564 80 V 4.013610 10.964223 81 V 4.137914 10.154938 82 V 4.259824 10.142980 83 V 4.326012 9.971966 Total kinetic energy from orbitals= 2.642633592659D+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 0.010564712 -0.000008581 -0.007646144 2 6 0.012985883 0.007648559 -0.006812873 3 6 0.012976346 -0.007654893 -0.006816918 4 8 0.010395184 0.025161248 0.023361783 5 1 -0.049034160 -0.000004114 0.024135829 6 1 0.002670367 -0.001448491 -0.000042679 7 1 0.002667999 0.001446525 -0.000042667 8 8 0.010377564 -0.025145464 0.023353048 9 1 -0.013603894 0.000005210 -0.049489379 ------------------------------------------------------------------- Cartesian Forces: Max 0.049489379 RMS 0.018185208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054480855 RMS 0.015812825 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 --- 0.01280 0.02136 0.02433 0.02762 0.07930 Eigenvalues --- 0.09928 0.10944 0.11169 0.15929 0.15955 Eigenvalues --- 0.21594 0.22753 0.23703 0.24915 0.32685 Eigenvalues --- 0.33078 0.35646 0.35646 0.39711 0.42350 Eigenvalues --- 0.56631 RFO step: Lambda=-3.20083880D-02 EMin= 1.27961193D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.930 Iteration 1 RMS(Cart)= 0.06044428 RMS(Int)= 0.00134307 Iteration 2 RMS(Cart)= 0.00107292 RMS(Int)= 0.00048817 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00048816 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79759 -0.03462 0.00000 -0.08729 -0.08715 2.71044 R2 2.26126 -0.05448 0.00000 -0.18012 -0.18012 2.08114 R3 2.79744 -0.03460 0.00000 -0.08723 -0.08709 2.71035 R4 2.29325 -0.05116 0.00000 -0.17678 -0.17678 2.11647 R5 2.51069 0.00097 0.00000 0.00296 0.00278 2.51347 R6 2.04639 -0.00294 0.00000 -0.00703 -0.00703 2.03936 R7 2.67873 -0.01754 0.00000 -0.03470 -0.03476 2.64397 R8 2.67870 -0.01754 0.00000 -0.03469 -0.03475 2.64394 R9 2.04638 -0.00293 0.00000 -0.00702 -0.00702 2.03936 A1 1.93634 -0.00429 0.00000 -0.00893 -0.00898 1.92736 A2 1.79417 0.01709 0.00000 0.06971 0.06968 1.86385 A3 1.93808 -0.00658 0.00000 -0.03660 -0.03636 1.90172 A4 1.93628 -0.00428 0.00000 -0.00888 -0.00892 1.92736 A5 1.91822 0.00485 0.00000 0.02197 0.02169 1.93992 A6 1.93813 -0.00658 0.00000 -0.03660 -0.03635 1.90178 A7 2.31015 0.00235 0.00000 0.00444 0.00486 2.31501 A8 1.92571 -0.00259 0.00000 0.00129 0.00010 1.92581 A9 2.04384 0.00049 0.00000 -0.00362 -0.00318 2.04065 A10 1.92576 -0.00260 0.00000 0.00127 0.00008 1.92584 A11 2.31012 0.00235 0.00000 0.00445 0.00487 2.31499 A12 2.04381 0.00049 0.00000 -0.00360 -0.00317 2.04065 A13 1.76826 -0.00348 0.00000 -0.00387 -0.00488 1.76338 A14 1.76832 -0.00349 0.00000 -0.00389 -0.00491 1.76341 D1 -2.68232 0.00013 0.00000 0.04375 0.04388 -2.63844 D2 -0.61158 0.00270 0.00000 0.06825 0.06922 -0.54235 D3 1.46215 0.00154 0.00000 0.04750 0.04720 1.50935 D4 0.61158 -0.00270 0.00000 -0.06824 -0.06922 0.54237 D5 2.68237 -0.00014 0.00000 -0.04379 -0.04391 2.63846 D6 -1.46211 -0.00154 0.00000 -0.04749 -0.04719 -1.50930 D7 3.04693 0.00331 0.00000 0.02843 0.02821 3.07514 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D10 -3.04693 -0.00331 0.00000 -0.02841 -0.02819 -3.07512 D11 -0.39200 0.00641 0.00000 0.05807 0.05752 -0.33447 D12 2.82813 0.00352 0.00000 0.03406 0.03382 2.86195 D13 0.39198 -0.00642 0.00000 -0.05810 -0.05755 0.33443 D14 -2.82815 -0.00352 0.00000 -0.03406 -0.03382 -2.86197 Item Value Threshold Converged? Maximum Force 0.054481 0.000450 NO RMS Force 0.015813 0.000300 NO Maximum Displacement 0.223727 0.001800 NO RMS Displacement 0.060741 0.001200 NO Predicted change in Energy=-1.782158D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.125848 -0.000080 0.185464 2 6 0 -0.955671 0.665117 0.097716 3 6 0 -0.955775 -0.664954 0.097610 4 8 0 0.334494 -1.151413 -0.139217 5 1 0 2.061172 -0.000113 -0.395924 6 1 0 -1.744235 1.396205 0.188900 7 1 0 -1.744469 -1.395916 0.188681 8 8 0 0.334696 1.151377 -0.139062 9 1 0 1.334092 -0.000203 1.285924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.186986 0.000000 3 C 2.186991 1.330070 0.000000 4 O 1.434304 2.240635 1.399115 0.000000 5 H 1.101292 3.128507 3.128507 2.091126 0.000000 6 H 3.191708 1.079183 2.208705 3.304411 4.095466 7 H 3.191722 2.208695 1.079184 2.118818 4.095477 8 O 1.434257 1.399129 2.240622 2.302791 2.091082 9 H 1.119989 2.664114 2.664109 2.086986 1.832282 6 7 8 9 6 H 0.000000 7 H 2.792121 0.000000 8 O 2.118833 3.304398 0.000000 9 H 3.553802 3.553801 2.086987 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 1.109414 -0.000070 0.165015 2 6 0 -0.970790 0.665113 0.050145 3 6 0 -0.970888 -0.664958 0.050135 4 8 0 0.322354 -1.151430 -0.169851 5 1 0 2.052222 -0.000141 -0.404156 6 1 0 -1.760474 1.396205 0.131009 7 1 0 -1.760699 -1.395916 0.130990 8 8 0 0.322548 1.151361 -0.169861 9 1 0 1.303324 -0.000112 1.268090 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0193103 8.4142426 4.5995728 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 177.4314101150 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 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_2_dioxole_B3YLP_CPYX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000001 0.001819 -0.000006 Ang= -0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.108874315 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0091 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 0.005749924 -0.000012716 -0.000295624 2 6 0.001996217 0.005365910 -0.002621886 3 6 0.001989147 -0.005368492 -0.002621297 4 8 -0.000016578 0.009651983 0.006575635 5 1 -0.007317273 -0.000000807 0.001761188 6 1 -0.000224798 -0.000624762 -0.000259030 7 1 -0.000224505 0.000624953 -0.000258860 8 8 -0.000027623 -0.009638727 0.006573901 9 1 -0.001924511 0.000002657 -0.008854026 ------------------------------------------------------------------- Cartesian Forces: Max 0.009651983 RMS 0.004408450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009057472 RMS 0.002975908 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.83D-02 DEPred=-1.78D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.44D-01 DXNew= 5.0454D-01 1.0307D+00 Trust test= 1.03D+00 RLast= 3.44D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01161 0.02107 0.02426 0.02760 0.07538 Eigenvalues --- 0.09773 0.11407 0.11701 0.15965 0.15979 Eigenvalues --- 0.21819 0.21878 0.24149 0.26981 0.31550 Eigenvalues --- 0.33303 0.35646 0.35653 0.39900 0.42060 Eigenvalues --- 0.56621 RFO step: Lambda=-1.03316597D-03 EMin= 1.16135519D-02 Quartic linear search produced a step of 0.15717. Iteration 1 RMS(Cart)= 0.03771740 RMS(Int)= 0.00112984 Iteration 2 RMS(Cart)= 0.00131020 RMS(Int)= 0.00043118 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00043118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71044 -0.00686 -0.01370 -0.00423 -0.01803 2.69241 R2 2.08114 -0.00714 -0.02831 0.00600 -0.02231 2.05883 R3 2.71035 -0.00684 -0.01369 -0.00419 -0.01799 2.69237 R4 2.11647 -0.00906 -0.02778 -0.00519 -0.03297 2.08350 R5 2.51347 0.00139 0.00044 0.00132 0.00188 2.51535 R6 2.03936 -0.00028 -0.00110 0.00049 -0.00061 2.03875 R7 2.64397 -0.00329 -0.00546 -0.00256 -0.00798 2.63599 R8 2.64394 -0.00328 -0.00546 -0.00255 -0.00797 2.63597 R9 2.03936 -0.00028 -0.00110 0.00049 -0.00061 2.03875 A1 1.92736 0.00035 -0.00141 -0.00452 -0.00568 1.92169 A2 1.86385 -0.00134 0.01095 -0.01107 -0.00131 1.86254 A3 1.90172 -0.00037 -0.00571 0.00553 0.00015 1.90187 A4 1.92736 0.00035 -0.00140 -0.00452 -0.00567 1.92169 A5 1.93992 0.00127 0.00341 0.00854 0.01190 1.95181 A6 1.90178 -0.00037 -0.00571 0.00550 0.00012 1.90190 A7 2.31501 0.00068 0.00076 -0.00272 -0.00164 2.31338 A8 1.92581 -0.00247 0.00002 -0.00487 -0.00552 1.92029 A9 2.04065 0.00181 -0.00050 0.00742 0.00722 2.04788 A10 1.92584 -0.00248 0.00001 -0.00489 -0.00554 1.92031 A11 2.31499 0.00068 0.00077 -0.00271 -0.00163 2.31336 A12 2.04065 0.00181 -0.00050 0.00742 0.00723 2.04788 A13 1.76338 0.00390 -0.00077 0.03357 0.03151 1.79489 A14 1.76341 0.00390 -0.00077 0.03356 0.03150 1.79491 D1 -2.63844 0.00220 0.00690 0.08350 0.09057 -2.54787 D2 -0.54235 0.00200 0.01088 0.06879 0.07980 -0.46255 D3 1.50935 0.00064 0.00742 0.07212 0.07931 1.58867 D4 0.54237 -0.00200 -0.01088 -0.06880 -0.07981 0.46256 D5 2.63846 -0.00220 -0.00690 -0.08351 -0.09059 2.54787 D6 -1.50930 -0.00064 -0.00742 -0.07215 -0.07934 -1.58864 D7 3.07514 0.00027 0.00443 -0.00309 0.00148 3.07662 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 D10 -3.07512 -0.00027 -0.00443 0.00308 -0.00149 -3.07661 D11 -0.33447 0.00116 0.00904 0.03772 0.04707 -0.28741 D12 2.86195 0.00095 0.00532 0.04061 0.04612 2.90806 D13 0.33443 -0.00116 -0.00905 -0.03770 -0.04704 0.28739 D14 -2.86197 -0.00095 -0.00532 -0.04059 -0.04610 -2.90807 Item Value Threshold Converged? Maximum Force 0.009057 0.000450 NO RMS Force 0.002976 0.000300 NO Maximum Displacement 0.109284 0.001800 NO RMS Displacement 0.037488 0.001200 NO Predicted change in Energy=-1.301608D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136406 -0.000088 0.199069 2 6 0 -0.962446 0.665616 0.095848 3 6 0 -0.962549 -0.665451 0.095745 4 8 0 0.335278 -1.143202 -0.086291 5 1 0 2.026334 -0.000119 -0.429426 6 1 0 -1.755018 1.395187 0.154946 7 1 0 -1.755247 -1.394896 0.154731 8 8 0 0.335472 1.143176 -0.086126 9 1 0 1.391923 -0.000204 1.271595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.204313 0.000000 3 C 2.204312 1.331068 0.000000 4 O 1.424762 2.233627 1.394897 0.000000 5 H 1.089485 3.106754 3.106749 2.069794 0.000000 6 H 3.210774 1.078859 2.208562 3.297114 4.072713 7 H 3.210780 2.208554 1.078860 2.119372 4.072713 8 O 1.424740 1.394908 2.233622 2.286378 2.069781 9 H 1.102543 2.714544 2.714537 2.065623 1.815475 6 7 8 9 6 H 0.000000 7 H 2.790083 0.000000 8 O 2.119381 3.297109 0.000000 9 H 3.619014 3.619009 2.065626 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 1.122657 -0.000021 0.139186 2 6 0 -0.976602 0.665559 0.043745 3 6 0 -0.976631 -0.665508 0.043740 4 8 0 0.320535 -1.143201 -0.143100 5 1 0 2.010235 -0.000049 -0.492623 6 1 0 -1.768989 1.395090 0.105744 7 1 0 -1.769063 -1.394993 0.105736 8 8 0 0.320602 1.143178 -0.143104 9 1 0 1.382172 -0.000043 1.210752 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9806420 8.5621899 4.5956096 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 177.9305161340 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.23D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_2_dioxole_B3YLP_CPYX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000001 -0.003662 -0.000026 Ang= -0.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110075224 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003039322 -0.000006448 -0.001300716 2 6 0.002107314 0.000883137 -0.001118159 3 6 0.002101486 -0.000883559 -0.001117747 4 8 -0.002132575 -0.000982781 0.001806867 5 1 0.000692717 0.000000064 -0.001030569 6 1 0.000397989 0.000045447 -0.000145900 7 1 0.000398243 -0.000045572 -0.000145911 8 8 -0.002138625 0.000988821 0.001806916 9 1 0.001612772 0.000000892 0.001245220 ------------------------------------------------------------------- Cartesian Forces: Max 0.003039322 RMS 0.001326354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002457394 RMS 0.000842711 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.20D-03 DEPred=-1.30D-03 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 8.4853D-01 7.0449D-01 Trust test= 9.23D-01 RLast= 2.35D-01 DXMaxT set to 7.04D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00931 0.02068 0.02422 0.02758 0.07538 Eigenvalues --- 0.10027 0.11388 0.11704 0.15966 0.16049 Eigenvalues --- 0.21997 0.24144 0.24666 0.28794 0.33424 Eigenvalues --- 0.33655 0.35646 0.35682 0.40074 0.42017 Eigenvalues --- 0.56751 RFO step: Lambda=-5.25666028D-04 EMin= 9.30713201D-03 Quartic linear search produced a step of 0.21024. Iteration 1 RMS(Cart)= 0.03571265 RMS(Int)= 0.00102811 Iteration 2 RMS(Cart)= 0.00108169 RMS(Int)= 0.00044378 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00044378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69241 0.00039 -0.00379 0.00553 0.00155 2.69396 R2 2.05883 0.00116 -0.00469 0.01027 0.00558 2.06441 R3 2.69237 0.00039 -0.00378 0.00555 0.00158 2.69395 R4 2.08350 0.00159 -0.00693 0.01372 0.00679 2.09029 R5 2.51535 0.00104 0.00040 0.00089 0.00152 2.51687 R6 2.03875 -0.00027 -0.00013 -0.00074 -0.00087 2.03788 R7 2.63599 -0.00246 -0.00168 -0.00597 -0.00757 2.62843 R8 2.63597 -0.00245 -0.00168 -0.00596 -0.00756 2.62841 R9 2.03875 -0.00027 -0.00013 -0.00074 -0.00087 2.03788 A1 1.92169 -0.00029 -0.00119 -0.00718 -0.00798 1.91370 A2 1.86254 0.00091 -0.00028 0.01562 0.01398 1.87652 A3 1.90187 0.00008 0.00003 0.00482 0.00502 1.90689 A4 1.92169 -0.00029 -0.00119 -0.00719 -0.00799 1.91371 A5 1.95181 -0.00041 0.00250 -0.00947 -0.00700 1.94482 A6 1.90190 0.00007 0.00003 0.00480 0.00500 1.90691 A7 2.31338 0.00006 -0.00034 -0.00069 -0.00077 2.31261 A8 1.92029 0.00055 -0.00116 0.00751 0.00579 1.92608 A9 2.04788 -0.00060 0.00152 -0.00635 -0.00457 2.04331 A10 1.92031 0.00055 -0.00116 0.00751 0.00578 1.92609 A11 2.31336 0.00006 -0.00034 -0.00068 -0.00076 2.31260 A12 2.04788 -0.00060 0.00152 -0.00635 -0.00457 2.04331 A13 1.79489 -0.00082 0.00663 0.00317 0.00842 1.80332 A14 1.79491 -0.00082 0.00662 0.00317 0.00841 1.80332 D1 -2.54787 0.00056 0.01904 0.06658 0.08586 -2.46201 D2 -0.46255 0.00059 0.01678 0.06321 0.08005 -0.38251 D3 1.58867 0.00121 0.01667 0.07986 0.09642 1.68509 D4 0.46256 -0.00059 -0.01678 -0.06321 -0.08004 0.38251 D5 2.54787 -0.00056 -0.01904 -0.06657 -0.08585 2.46202 D6 -1.58864 -0.00121 -0.01668 -0.07987 -0.09643 -1.68507 D7 3.07662 0.00014 0.00031 0.00917 0.00955 3.08617 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D10 -3.07661 -0.00014 -0.00031 -0.00917 -0.00955 -3.08616 D11 -0.28741 0.00047 0.00990 0.03976 0.04980 -0.23760 D12 2.90806 0.00034 0.00970 0.03202 0.04181 2.94988 D13 0.28739 -0.00047 -0.00989 -0.03977 -0.04981 0.23758 D14 -2.90807 -0.00034 -0.00969 -0.03202 -0.04181 -2.94989 Item Value Threshold Converged? Maximum Force 0.002457 0.000450 NO RMS Force 0.000843 0.000300 NO Maximum Displacement 0.118661 0.001800 NO RMS Displacement 0.035661 0.001200 NO Predicted change in Energy=-3.004742D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.135985 -0.000094 0.210919 2 6 0 -0.966972 0.666018 0.090241 3 6 0 -0.967078 -0.665851 0.090134 4 8 0 0.330621 -1.149786 -0.037848 5 1 0 1.994758 -0.000118 -0.464308 6 1 0 -1.761229 1.394673 0.124360 7 1 0 -1.761460 -1.394377 0.124139 8 8 0 0.330812 1.149757 -0.037683 9 1 0 1.454716 -0.000202 1.270137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.209229 0.000000 3 C 2.209230 1.331869 0.000000 4 O 1.425584 2.235463 1.390897 0.000000 5 H 1.092438 3.085952 3.085948 2.067113 0.000000 6 H 3.216632 1.078401 2.208531 3.297942 4.049619 7 H 3.216636 2.208527 1.078401 2.112550 4.049617 8 O 1.425574 1.390903 2.235462 2.299543 2.067108 9 H 1.106134 2.774990 2.774992 2.072669 1.816574 6 7 8 9 6 H 0.000000 7 H 2.789051 0.000000 8 O 2.112553 3.297940 0.000000 9 H 3.687924 3.687929 2.072669 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 1.127281 -0.000011 0.113912 2 6 0 -0.977774 0.665947 0.036873 3 6 0 -0.977790 -0.665922 0.036864 4 8 0 0.317006 -1.149777 -0.117997 5 1 0 1.971850 -0.000027 -0.578998 6 1 0 -1.771204 1.394551 0.087421 7 1 0 -1.771244 -1.394500 0.087408 8 8 0 0.317040 1.149766 -0.118003 9 1 0 1.467934 -0.000020 1.166284 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9967774 8.5365899 4.5662321 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 177.8081010720 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.23D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_2_dioxole_B3YLP_CPYX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 -0.003779 -0.000006 Ang= -0.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110404129 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002717366 -0.000002658 0.000176415 2 6 -0.000036750 -0.000895634 -0.000295483 3 6 -0.000039736 0.000896133 -0.000293404 4 8 -0.001582532 0.000545058 0.000541753 5 1 0.000371917 0.000000019 0.000493828 6 1 -0.000040676 0.000040545 -0.000059786 7 1 -0.000040284 -0.000040769 -0.000059603 8 8 -0.001585354 -0.000543026 0.000542798 9 1 0.000236048 0.000000331 -0.001046518 ------------------------------------------------------------------- Cartesian Forces: Max 0.002717366 RMS 0.000792124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001943684 RMS 0.000593661 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 2 3 4 DE= -3.29D-04 DEPred=-3.00D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 1.1848D+00 7.0783D-01 Trust test= 1.09D+00 RLast= 2.36D-01 DXMaxT set to 7.08D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00617 0.02051 0.02422 0.02757 0.07474 Eigenvalues --- 0.09979 0.11509 0.11828 0.15976 0.16051 Eigenvalues --- 0.22159 0.24198 0.26132 0.28995 0.33573 Eigenvalues --- 0.35646 0.35679 0.36104 0.40280 0.42346 Eigenvalues --- 0.57883 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.92748451D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.22594 -0.22594 Iteration 1 RMS(Cart)= 0.01799409 RMS(Int)= 0.00028195 Iteration 2 RMS(Cart)= 0.00026062 RMS(Int)= 0.00018490 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00018490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69396 0.00080 0.00035 0.00346 0.00375 2.69771 R2 2.06441 -0.00001 0.00126 0.00000 0.00126 2.06567 R3 2.69395 0.00080 0.00036 0.00347 0.00376 2.69771 R4 2.09029 -0.00093 0.00153 -0.00517 -0.00363 2.08666 R5 2.51687 -0.00127 0.00034 -0.00313 -0.00271 2.51416 R6 2.03788 0.00006 -0.00020 0.00018 -0.00002 2.03787 R7 2.62843 -0.00010 -0.00171 -0.00082 -0.00250 2.62592 R8 2.62841 -0.00010 -0.00171 -0.00082 -0.00249 2.62592 R9 2.03788 0.00006 -0.00020 0.00018 -0.00002 2.03787 A1 1.91370 0.00088 -0.00180 0.00542 0.00375 1.91745 A2 1.87652 -0.00194 0.00316 -0.00702 -0.00442 1.87210 A3 1.90689 0.00036 0.00113 0.00110 0.00236 1.90926 A4 1.91371 0.00088 -0.00180 0.00542 0.00375 1.91745 A5 1.94482 -0.00060 -0.00158 -0.00608 -0.00767 1.93715 A6 1.90691 0.00036 0.00113 0.00109 0.00235 1.90926 A7 2.31261 0.00005 -0.00017 0.00022 0.00016 2.31276 A8 1.92608 -0.00009 0.00131 -0.00038 0.00070 1.92678 A9 2.04331 0.00004 -0.00103 0.00020 -0.00073 2.04258 A10 1.92609 -0.00009 0.00131 -0.00038 0.00070 1.92678 A11 2.31260 0.00005 -0.00017 0.00022 0.00016 2.31276 A12 2.04331 0.00004 -0.00103 0.00020 -0.00073 2.04258 A13 1.80332 0.00114 0.00190 0.00959 0.01095 1.81426 A14 1.80332 0.00114 0.00190 0.00959 0.01095 1.81426 D1 -2.46201 0.00013 0.01940 0.01947 0.03895 -2.42306 D2 -0.38251 0.00054 0.01809 0.02492 0.04296 -0.33955 D3 1.68509 0.00007 0.02179 0.02283 0.04454 1.72963 D4 0.38251 -0.00054 -0.01808 -0.02493 -0.04297 0.33954 D5 2.46202 -0.00013 -0.01940 -0.01948 -0.03896 2.42305 D6 -1.68507 -0.00007 -0.02179 -0.02285 -0.04456 -1.72963 D7 3.08617 -0.00005 0.00216 0.00093 0.00317 3.08934 D8 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D9 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D10 -3.08616 0.00005 -0.00216 -0.00095 -0.00319 -3.08935 D11 -0.23760 0.00001 0.01125 0.01390 0.02531 -0.21229 D12 2.94988 0.00005 0.00945 0.01310 0.02265 2.97253 D13 0.23758 -0.00001 -0.01125 -0.01386 -0.02527 0.21231 D14 -2.94989 -0.00005 -0.00945 -0.01308 -0.02263 -2.97252 Item Value Threshold Converged? Maximum Force 0.001944 0.000450 NO RMS Force 0.000594 0.000300 NO Maximum Displacement 0.064204 0.001800 NO RMS Displacement 0.017923 0.001200 NO Predicted change in Energy=-6.253402D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.141102 -0.000098 0.215873 2 6 0 -0.972251 0.665303 0.088271 3 6 0 -0.972359 -0.665133 0.088174 4 8 0 0.326096 -1.149520 -0.013348 5 1 0 1.986527 -0.000113 -0.477041 6 1 0 -1.766856 1.394078 0.108791 7 1 0 -1.767084 -1.393781 0.108587 8 8 0 0.326286 1.149494 -0.013166 9 1 0 1.488691 -0.000210 1.263949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.219302 0.000000 3 C 2.219301 1.330436 0.000000 4 O 1.427567 2.233745 1.389577 0.000000 5 H 1.093103 3.084919 3.084920 2.071999 0.000000 6 H 3.226672 1.078393 2.207261 3.296249 4.046585 7 H 3.226671 2.207260 1.078393 2.110908 4.046587 8 O 1.427566 1.389579 2.233745 2.299014 2.071998 9 H 1.104211 2.807377 2.807372 2.074615 1.810770 6 7 8 9 6 H 0.000000 7 H 2.787859 0.000000 8 O 2.110909 3.296250 0.000000 9 H 3.725186 3.725180 2.074615 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 1.135532 -0.000003 0.100467 2 6 0 -0.980671 0.665220 0.033645 3 6 0 -0.980673 -0.665216 0.033650 4 8 0 0.314365 -1.149508 -0.105135 5 1 0 1.960681 -0.000005 -0.616474 6 1 0 -1.774415 1.393935 0.076954 7 1 0 -1.774423 -1.393924 0.076964 8 8 0 0.314373 1.149506 -0.105131 9 1 0 1.513119 -0.000008 1.138113 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9542589 8.5654428 4.5508227 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 177.7135947509 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_2_dioxole_B3YLP_CPYX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 -0.001908 -0.000005 Ang= -0.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110471571 A.U. after 10 cycles NFock= 10 Conv=0.79D-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 -0.000598484 -0.000000502 0.000073715 2 6 0.000067631 -0.000347297 -0.000087380 3 6 0.000066254 0.000347764 -0.000088681 4 8 0.000178092 -0.000459895 0.000117924 5 1 -0.000162138 -0.000000021 -0.000099195 6 1 0.000083545 0.000108393 -0.000002897 7 1 0.000083681 -0.000108409 -0.000003199 8 8 0.000176737 0.000459799 0.000117008 9 1 0.000104682 0.000000167 -0.000027295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598484 RMS 0.000213302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000468162 RMS 0.000148991 Search for a local minimum. Step number 5 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -6.74D-05 DEPred=-6.25D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 1.1904D+00 3.4782D-01 Trust test= 1.08D+00 RLast= 1.16D-01 DXMaxT set to 7.08D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00440 0.02039 0.02423 0.02757 0.07536 Eigenvalues --- 0.09884 0.11489 0.11824 0.15979 0.16011 Eigenvalues --- 0.22232 0.24205 0.28485 0.29907 0.33625 Eigenvalues --- 0.35610 0.35646 0.35799 0.40366 0.42511 Eigenvalues --- 0.58431 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.02321676D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98820 0.14232 -0.13052 Iteration 1 RMS(Cart)= 0.00470849 RMS(Int)= 0.00010246 Iteration 2 RMS(Cart)= 0.00001943 RMS(Int)= 0.00010108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69771 -0.00003 0.00016 0.00025 0.00037 2.69808 R2 2.06567 -0.00006 0.00071 -0.00062 0.00009 2.06576 R3 2.69771 -0.00003 0.00016 0.00025 0.00037 2.69808 R4 2.08666 0.00001 0.00093 -0.00119 -0.00026 2.08639 R5 2.51416 0.00002 0.00023 -0.00053 -0.00025 2.51391 R6 2.03787 0.00001 -0.00011 0.00015 0.00004 2.03791 R7 2.62592 -0.00006 -0.00096 0.00054 -0.00040 2.62552 R8 2.62592 -0.00006 -0.00096 0.00054 -0.00040 2.62552 R9 2.03787 0.00001 -0.00011 0.00015 0.00004 2.03791 A1 1.91745 -0.00020 -0.00109 -0.00033 -0.00133 1.91612 A2 1.87210 0.00047 0.00188 0.00033 0.00189 1.87399 A3 1.90926 -0.00005 0.00063 0.00023 0.00091 1.91017 A4 1.91745 -0.00020 -0.00109 -0.00033 -0.00133 1.91612 A5 1.93715 0.00004 -0.00082 -0.00011 -0.00093 1.93621 A6 1.90926 -0.00005 0.00063 0.00023 0.00091 1.91017 A7 2.31276 0.00007 -0.00010 0.00051 0.00046 2.31323 A8 1.92678 0.00015 0.00075 0.00022 0.00084 1.92763 A9 2.04258 -0.00021 -0.00059 -0.00071 -0.00124 2.04134 A10 1.92678 0.00015 0.00075 0.00022 0.00084 1.92763 A11 2.31276 0.00007 -0.00010 0.00051 0.00047 2.31323 A12 2.04258 -0.00021 -0.00059 -0.00072 -0.00125 2.04134 A13 1.81426 -0.00038 0.00097 -0.00027 0.00039 1.81465 A14 1.81426 -0.00038 0.00097 -0.00027 0.00039 1.81465 D1 -2.42306 0.00007 0.01075 0.00094 0.01174 -2.41132 D2 -0.33955 0.00000 0.00994 0.00056 0.01050 -0.32905 D3 1.72963 0.00018 0.01206 0.00114 0.01317 1.74279 D4 0.33954 0.00001 -0.00994 -0.00055 -0.01049 0.32905 D5 2.42305 -0.00007 -0.01075 -0.00093 -0.01173 2.41133 D6 -1.72963 -0.00018 -0.01206 -0.00113 -0.01316 -1.74279 D7 3.08934 0.00003 0.00121 0.00033 0.00156 3.09090 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D10 -3.08935 -0.00003 -0.00121 -0.00031 -0.00154 -3.09090 D11 -0.21229 0.00005 0.00620 0.00035 0.00660 -0.20569 D12 2.97253 0.00002 0.00519 0.00006 0.00528 2.97781 D13 0.21231 -0.00005 -0.00620 -0.00038 -0.00663 0.20567 D14 -2.97252 -0.00002 -0.00519 -0.00007 -0.00529 -2.97781 Item Value Threshold Converged? Maximum Force 0.000468 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.015034 0.001800 NO RMS Displacement 0.004708 0.001200 NO Predicted change in Energy=-5.342805D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.140815 -0.000098 0.217726 2 6 0 -0.972738 0.665237 0.087467 3 6 0 -0.972848 -0.665068 0.087362 4 8 0 0.325545 -1.150480 -0.006910 5 1 0 1.981419 -0.000116 -0.481108 6 1 0 -1.767095 1.394398 0.104812 7 1 0 -1.767325 -1.394099 0.104595 8 8 0 0.325734 1.150450 -0.006739 9 1 0 1.496646 -0.000204 1.262886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.219628 0.000000 3 C 2.219628 1.330305 0.000000 4 O 1.427762 2.234116 1.389365 0.000000 5 H 1.093153 3.081074 3.081072 2.071260 0.000000 6 H 3.226966 1.078415 2.207381 3.296669 4.042193 7 H 3.226967 2.207380 1.078415 2.109950 4.042192 8 O 1.427762 1.389365 2.234116 2.300930 2.071261 9 H 1.104072 2.814655 2.814658 2.075330 1.810116 6 7 8 9 6 H 0.000000 7 H 2.788497 0.000000 8 O 2.109949 3.296668 0.000000 9 H 3.733371 3.733375 2.075329 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 1.135823 0.000002 0.097333 2 6 0 -0.980812 0.665151 0.032676 3 6 0 -0.980810 -0.665154 0.032672 4 8 0 0.314074 -1.150465 -0.101811 5 1 0 1.954336 0.000002 -0.627249 6 1 0 -1.774310 1.394246 0.074610 7 1 0 -1.774307 -1.394251 0.074603 8 8 0 0.314070 1.150465 -0.101814 9 1 0 1.523917 0.000005 1.130948 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9571836 8.5602047 4.5473071 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 177.6949253098 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_2_dioxole_B3YLP_CPYX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000478 -0.000002 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110477508 A.U. after 8 cycles NFock= 8 Conv=0.79D-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 0.000042479 0.000000347 -0.000123046 2 6 -0.000132947 -0.000138955 -0.000050058 3 6 -0.000133113 0.000139035 -0.000048828 4 8 0.000101821 -0.000079402 0.000126470 5 1 0.000005541 0.000000097 -0.000051778 6 1 0.000023347 0.000021165 0.000003118 7 1 0.000023446 -0.000021325 0.000003251 8 8 0.000102282 0.000079195 0.000127188 9 1 -0.000032856 -0.000000157 0.000013682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139035 RMS 0.000078750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121508 RMS 0.000040088 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 3 4 5 6 DE= -5.94D-06 DEPred=-5.34D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.17D-02 DXNew= 1.1904D+00 9.5163D-02 Trust test= 1.11D+00 RLast= 3.17D-02 DXMaxT set to 7.08D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00336 0.02038 0.02416 0.02757 0.07842 Eigenvalues --- 0.10091 0.11505 0.11840 0.15923 0.15980 Eigenvalues --- 0.22249 0.24185 0.28563 0.28993 0.33642 Eigenvalues --- 0.35646 0.35647 0.35719 0.40389 0.44110 Eigenvalues --- 0.58287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.69147481D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96375 0.09040 -0.00680 -0.04735 Iteration 1 RMS(Cart)= 0.00255302 RMS(Int)= 0.00004988 Iteration 2 RMS(Cart)= 0.00000573 RMS(Int)= 0.00004966 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69808 0.00000 0.00026 0.00003 0.00027 2.69835 R2 2.06576 0.00004 0.00033 0.00004 0.00037 2.06613 R3 2.69808 0.00000 0.00027 0.00003 0.00027 2.69835 R4 2.08639 0.00000 0.00013 -0.00013 0.00001 2.08640 R5 2.51391 -0.00005 -0.00007 -0.00016 -0.00021 2.51371 R6 2.03791 0.00000 -0.00004 0.00003 -0.00001 2.03790 R7 2.62552 0.00012 -0.00048 0.00053 0.00006 2.62558 R8 2.62552 0.00012 -0.00048 0.00053 0.00006 2.62558 R9 2.03791 0.00000 -0.00004 0.00003 -0.00001 2.03790 A1 1.91612 0.00001 -0.00013 0.00009 0.00000 1.91612 A2 1.87399 0.00002 0.00035 0.00025 0.00046 1.87445 A3 1.91017 -0.00004 0.00033 -0.00048 -0.00012 1.91005 A4 1.91612 0.00001 -0.00013 0.00009 0.00000 1.91612 A5 1.93621 0.00004 -0.00071 0.00051 -0.00021 1.93601 A6 1.91017 -0.00004 0.00033 -0.00048 -0.00012 1.91005 A7 2.31323 0.00003 -0.00004 0.00021 0.00019 2.31342 A8 1.92763 0.00000 0.00028 0.00005 0.00027 1.92790 A9 2.04134 -0.00003 -0.00021 -0.00024 -0.00042 2.04092 A10 1.92763 0.00000 0.00028 0.00005 0.00027 1.92789 A11 2.31323 0.00003 -0.00004 0.00021 0.00020 2.31342 A12 2.04134 -0.00003 -0.00021 -0.00024 -0.00042 2.04092 A13 1.81465 0.00000 0.00098 0.00001 0.00084 1.81549 A14 1.81465 0.00000 0.00098 0.00002 0.00084 1.81549 D1 -2.41132 0.00003 0.00575 0.00061 0.00638 -2.40494 D2 -0.32905 0.00006 0.00574 0.00092 0.00666 -0.32239 D3 1.74279 0.00000 0.00650 0.00023 0.00672 1.74951 D4 0.32905 -0.00006 -0.00574 -0.00093 -0.00667 0.32239 D5 2.41133 -0.00003 -0.00575 -0.00062 -0.00639 2.40493 D6 -1.74279 0.00000 -0.00650 -0.00024 -0.00672 -1.74951 D7 3.09090 0.00002 0.00057 0.00054 0.00112 3.09202 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D10 -3.09090 -0.00002 -0.00057 -0.00055 -0.00113 -3.09203 D11 -0.20569 0.00004 0.00349 0.00061 0.00413 -0.20156 D12 2.97781 0.00002 0.00301 0.00014 0.00318 2.98099 D13 0.20567 -0.00004 -0.00349 -0.00059 -0.00411 0.20157 D14 -2.97781 -0.00002 -0.00301 -0.00014 -0.00317 -2.98098 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.007926 0.001800 NO RMS Displacement 0.002552 0.001200 NO Predicted change in Energy=-1.316761D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.141143 -0.000099 0.218418 2 6 0 -0.973267 0.665183 0.087002 3 6 0 -0.973376 -0.665013 0.086903 4 8 0 0.325216 -1.150787 -0.003146 5 1 0 1.979450 -0.000113 -0.483471 6 1 0 -1.767514 1.394495 0.102651 7 1 0 -1.767742 -1.394197 0.102443 8 8 0 0.325405 1.150759 -0.002967 9 1 0 1.500841 -0.000209 1.262258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.220495 0.000000 3 C 2.220495 1.330196 0.000000 4 O 1.427904 2.234263 1.389398 0.000000 5 H 1.093347 3.080032 3.080033 2.071534 0.000000 6 H 3.227782 1.078410 2.207368 3.296842 4.040817 7 H 3.227781 2.207368 1.078410 2.109709 4.040819 8 O 1.427905 1.389398 2.234264 2.301545 2.071534 9 H 1.104076 2.818720 2.818718 2.075372 1.810149 6 7 8 9 6 H 0.000000 7 H 2.788692 0.000000 8 O 2.109709 3.296843 0.000000 9 H 3.737918 3.737915 2.075373 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 1.136461 0.000000 0.095310 2 6 0 -0.981141 0.665098 0.032021 3 6 0 -0.981141 -0.665098 0.032024 4 8 0 0.313918 -1.150772 -0.099772 5 1 0 1.951724 0.000001 -0.633218 6 1 0 -1.774534 1.394346 0.073192 7 1 0 -1.774533 -1.394346 0.073198 8 8 0 0.313917 1.150773 -0.099769 9 1 0 1.529596 -0.000001 1.127022 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9542872 8.5600458 4.5448505 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 177.6754253161 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_2_dioxole_B3YLP_CPYX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000242 0.000001 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110478837 A.U. after 8 cycles NFock= 8 Conv=0.61D-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 0.000047264 0.000000100 0.000006560 2 6 -0.000056162 -0.000052909 -0.000019281 3 6 -0.000056244 0.000053061 -0.000019999 4 8 0.000047219 -0.000010282 0.000038075 5 1 -0.000039668 -0.000000075 -0.000002655 6 1 0.000012170 0.000005800 0.000000079 7 1 0.000012153 -0.000005783 -0.000000065 8 8 0.000046984 0.000010015 0.000037625 9 1 -0.000013717 0.000000073 -0.000040338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056244 RMS 0.000031179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046775 RMS 0.000017368 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 3 4 5 6 7 DE= -1.33D-06 DEPred=-1.32D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-02 DXNew= 1.1904D+00 5.3651D-02 Trust test= 1.01D+00 RLast= 1.79D-02 DXMaxT set to 7.08D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00297 0.02036 0.02415 0.02757 0.08123 Eigenvalues --- 0.10095 0.11509 0.11845 0.15863 0.15981 Eigenvalues --- 0.22260 0.24152 0.28743 0.29675 0.33651 Eigenvalues --- 0.35547 0.35646 0.35735 0.40403 0.42683 Eigenvalues --- 0.58067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.87952795D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.40506 -0.24911 -0.13172 -0.03033 0.00610 Iteration 1 RMS(Cart)= 0.00205515 RMS(Int)= 0.00000471 Iteration 2 RMS(Cart)= 0.00000366 RMS(Int)= 0.00000360 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69835 -0.00001 0.00025 -0.00010 0.00015 2.69850 R2 2.06613 -0.00003 0.00016 -0.00010 0.00006 2.06618 R3 2.69835 -0.00001 0.00025 -0.00010 0.00015 2.69850 R4 2.08640 -0.00004 -0.00017 -0.00007 -0.00024 2.08616 R5 2.51371 -0.00003 -0.00020 0.00003 -0.00017 2.51354 R6 2.03790 -0.00001 0.00001 -0.00003 -0.00002 2.03788 R7 2.62558 0.00005 -0.00005 0.00006 0.00001 2.62559 R8 2.62558 0.00005 -0.00005 0.00006 0.00001 2.62559 R9 2.03790 -0.00001 0.00001 -0.00003 -0.00002 2.03787 A1 1.91612 0.00000 -0.00007 -0.00014 -0.00020 1.91592 A2 1.87445 0.00000 0.00029 -0.00004 0.00024 1.87469 A3 1.91005 0.00000 0.00012 0.00006 0.00018 1.91023 A4 1.91612 0.00000 -0.00007 -0.00013 -0.00020 1.91592 A5 1.93601 0.00001 -0.00037 0.00019 -0.00019 1.93582 A6 1.91005 0.00000 0.00012 0.00005 0.00018 1.91023 A7 2.31342 0.00002 0.00016 0.00000 0.00016 2.31359 A8 1.92790 0.00000 0.00022 -0.00006 0.00016 1.92805 A9 2.04092 -0.00001 -0.00035 0.00006 -0.00029 2.04062 A10 1.92789 0.00000 0.00022 -0.00006 0.00016 1.92805 A11 2.31342 0.00002 0.00016 0.00000 0.00016 2.31359 A12 2.04092 -0.00001 -0.00035 0.00006 -0.00030 2.04062 A13 1.81549 0.00001 0.00061 0.00009 0.00070 1.81619 A14 1.81549 0.00001 0.00061 0.00009 0.00070 1.81619 D1 -2.40494 0.00002 0.00484 0.00034 0.00518 -2.39976 D2 -0.32239 0.00002 0.00489 0.00008 0.00497 -0.31742 D3 1.74951 0.00001 0.00527 0.00016 0.00542 1.75493 D4 0.32239 -0.00002 -0.00489 -0.00007 -0.00496 0.31742 D5 2.40493 -0.00002 -0.00484 -0.00033 -0.00517 2.39976 D6 -1.74951 -0.00001 -0.00527 -0.00015 -0.00541 -1.75493 D7 3.09202 0.00001 0.00071 0.00003 0.00074 3.09276 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 D10 -3.09203 0.00000 -0.00072 -0.00001 -0.00073 -3.09276 D11 -0.20156 0.00001 0.00301 0.00003 0.00305 -0.19851 D12 2.98099 0.00001 0.00240 0.00003 0.00243 2.98342 D13 0.20157 -0.00001 -0.00301 -0.00006 -0.00307 0.19850 D14 -2.98098 -0.00001 -0.00240 -0.00004 -0.00244 -2.98342 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.006594 0.001800 NO RMS Displacement 0.002055 0.001200 NO Predicted change in Energy=-3.105840D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.141391 -0.000099 0.219122 2 6 0 -0.973672 0.665140 0.086660 3 6 0 -0.973782 -0.664969 0.086556 4 8 0 0.324960 -1.150954 -0.000219 5 1 0 1.977638 -0.000115 -0.485266 6 1 0 -1.767816 1.394573 0.100899 7 1 0 -1.768046 -1.394274 0.100682 8 8 0 0.325149 1.150924 -0.000049 9 1 0 1.504330 -0.000205 1.261706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221167 0.000000 3 C 2.221167 1.330109 0.000000 4 O 1.427984 2.234321 1.389404 0.000000 5 H 1.093376 3.078944 3.078943 2.071484 0.000000 6 H 3.228401 1.078397 2.207353 3.296914 4.039452 7 H 3.228401 2.207354 1.078397 2.109516 4.039451 8 O 1.427984 1.389403 2.234320 2.301877 2.071485 9 H 1.103950 2.822040 2.822044 2.075474 1.809953 6 7 8 9 6 H 0.000000 7 H 2.788847 0.000000 8 O 2.109516 3.296914 0.000000 9 H 3.741633 3.741637 2.075473 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 1.136956 0.000002 0.093821 2 6 0 -0.981395 0.665053 0.031560 3 6 0 -0.981393 -0.665056 0.031556 4 8 0 0.313797 -1.150938 -0.098227 5 1 0 1.949372 0.000002 -0.637925 6 1 0 -1.774692 1.394420 0.072088 7 1 0 -1.774688 -1.394427 0.072081 8 8 0 0.313792 1.150939 -0.098230 9 1 0 1.534288 0.000005 1.123789 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9520640 8.5606271 4.5431932 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 177.6644282125 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_2_dioxole_B3YLP_CPYX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000202 -0.000001 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110479150 A.U. after 8 cycles NFock= 8 Conv=0.73D-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 -0.000004206 0.000000393 -0.000013253 2 6 -0.000004620 0.000004838 -0.000002001 3 6 -0.000004182 -0.000005001 -0.000000903 4 8 0.000007586 -0.000001353 0.000008115 5 1 0.000004813 0.000000078 -0.000002137 6 1 -0.000000468 -0.000000505 0.000000485 7 1 -0.000000447 0.000000459 0.000000645 8 8 0.000008357 0.000001247 0.000008798 9 1 -0.000006832 -0.000000156 0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013253 RMS 0.000004852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006092 RMS 0.000003100 Search for a local minimum. Step number 8 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -3.13D-07 DEPred=-3.11D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.40D-02 DXMaxT set to 7.08D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00290 0.02036 0.02412 0.02757 0.08195 Eigenvalues --- 0.10059 0.11511 0.11848 0.15852 0.15981 Eigenvalues --- 0.22268 0.24089 0.28639 0.29688 0.33657 Eigenvalues --- 0.34970 0.35646 0.35728 0.40412 0.41317 Eigenvalues --- 0.58015 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.96670 0.11825 -0.09521 0.00806 0.00221 Iteration 1 RMS(Cart)= 0.00006110 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69850 0.00000 0.00001 -0.00001 0.00000 2.69850 R2 2.06618 0.00001 0.00003 0.00000 0.00002 2.06620 R3 2.69850 0.00000 0.00001 -0.00001 0.00000 2.69850 R4 2.08616 0.00000 0.00002 -0.00003 -0.00001 2.08615 R5 2.51354 0.00001 0.00000 0.00001 0.00001 2.51355 R6 2.03788 0.00000 0.00000 0.00000 0.00000 2.03787 R7 2.62559 0.00001 0.00001 0.00000 0.00001 2.62560 R8 2.62559 0.00000 0.00001 -0.00001 0.00001 2.62560 R9 2.03787 0.00000 0.00000 0.00000 0.00000 2.03787 A1 1.91592 0.00000 0.00001 0.00001 0.00002 1.91595 A2 1.87469 0.00001 0.00002 0.00001 0.00003 1.87472 A3 1.91023 -0.00001 -0.00003 -0.00001 -0.00005 1.91018 A4 1.91592 0.00000 0.00001 0.00001 0.00002 1.91594 A5 1.93582 0.00000 0.00001 -0.00001 0.00001 1.93583 A6 1.91023 -0.00001 -0.00003 -0.00001 -0.00004 1.91018 A7 2.31359 0.00000 0.00001 -0.00001 0.00000 2.31359 A8 1.92805 0.00000 0.00001 0.00000 0.00001 1.92806 A9 2.04062 0.00000 -0.00001 0.00001 -0.00001 2.04062 A10 1.92805 0.00000 0.00001 0.00000 0.00001 1.92806 A11 2.31359 0.00000 0.00001 -0.00001 0.00000 2.31359 A12 2.04062 0.00000 -0.00001 0.00001 -0.00001 2.04062 A13 1.81619 0.00000 0.00002 0.00000 0.00002 1.81621 A14 1.81619 0.00000 0.00002 0.00000 0.00002 1.81621 D1 -2.39976 0.00000 0.00016 -0.00002 0.00015 -2.39961 D2 -0.31742 0.00000 0.00020 0.00001 0.00021 -0.31721 D3 1.75493 0.00000 0.00016 -0.00001 0.00015 1.75508 D4 0.31742 0.00000 -0.00020 -0.00002 -0.00021 0.31721 D5 2.39976 0.00000 -0.00016 0.00001 -0.00015 2.39961 D6 -1.75493 0.00000 -0.00016 0.00000 -0.00016 -1.75508 D7 3.09276 0.00000 0.00005 0.00000 0.00005 3.09281 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D10 -3.09276 0.00000 -0.00005 -0.00001 -0.00006 -3.09281 D11 -0.19851 0.00000 0.00013 0.00002 0.00014 -0.19837 D12 2.98342 0.00000 0.00008 0.00001 0.00009 2.98351 D13 0.19850 0.00000 -0.00012 0.00000 -0.00012 0.19838 D14 -2.98342 0.00000 -0.00008 0.00000 -0.00009 -2.98351 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000211 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-1.498982D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.428 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0934 -DE/DX = 0.0 ! ! R3 R(1,8) 1.428 -DE/DX = 0.0 ! ! R4 R(1,9) 1.104 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3301 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0784 -DE/DX = 0.0 ! ! R7 R(2,8) 1.3894 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3894 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0784 -DE/DX = 0.0 ! ! A1 A(4,1,5) 109.7742 -DE/DX = 0.0 ! ! A2 A(4,1,8) 107.4117 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.4481 -DE/DX = 0.0 ! ! A4 A(5,1,8) 109.7742 -DE/DX = 0.0 ! ! A5 A(5,1,9) 110.9143 -DE/DX = 0.0 ! ! A6 A(8,1,9) 109.448 -DE/DX = 0.0 ! ! A7 A(3,2,6) 132.5587 -DE/DX = 0.0 ! ! A8 A(3,2,8) 110.4694 -DE/DX = 0.0 ! ! A9 A(6,2,8) 116.919 -DE/DX = 0.0 ! ! A10 A(2,3,4) 110.4694 -DE/DX = 0.0 ! ! A11 A(2,3,7) 132.5588 -DE/DX = 0.0 ! ! A12 A(4,3,7) 116.919 -DE/DX = 0.0 ! ! A13 A(1,4,3) 104.0601 -DE/DX = 0.0 ! ! A14 A(1,8,2) 104.06 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -137.496 -DE/DX = 0.0 ! ! D2 D(8,1,4,3) -18.1868 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) 100.55 -DE/DX = 0.0 ! ! D4 D(4,1,8,2) 18.1871 -DE/DX = 0.0 ! ! D5 D(5,1,8,2) 137.4963 -DE/DX = 0.0 ! ! D6 D(9,1,8,2) -100.5498 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 177.2023 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) -0.0001 -DE/DX = 0.0 ! ! D9 D(8,2,3,4) 0.0005 -DE/DX = 0.0 ! ! D10 D(8,2,3,7) -177.2019 -DE/DX = 0.0 ! ! D11 D(3,2,8,1) -11.3739 -DE/DX = 0.0 ! ! D12 D(6,2,8,1) 170.9374 -DE/DX = 0.0 ! ! D13 D(2,3,4,1) 11.3732 -DE/DX = 0.0 ! ! D14 D(7,3,4,1) -170.9376 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.141391 -0.000099 0.219122 2 6 0 -0.973672 0.665140 0.086660 3 6 0 -0.973782 -0.664969 0.086556 4 8 0 0.324960 -1.150954 -0.000219 5 1 0 1.977638 -0.000115 -0.485266 6 1 0 -1.767816 1.394573 0.100899 7 1 0 -1.768046 -1.394274 0.100682 8 8 0 0.325149 1.150924 -0.000049 9 1 0 1.504330 -0.000205 1.261706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221167 0.000000 3 C 2.221167 1.330109 0.000000 4 O 1.427984 2.234321 1.389404 0.000000 5 H 1.093376 3.078944 3.078943 2.071484 0.000000 6 H 3.228401 1.078397 2.207353 3.296914 4.039452 7 H 3.228401 2.207354 1.078397 2.109516 4.039451 8 O 1.427984 1.389403 2.234320 2.301877 2.071485 9 H 1.103950 2.822040 2.822044 2.075474 1.809953 6 7 8 9 6 H 0.000000 7 H 2.788847 0.000000 8 O 2.109516 3.296914 0.000000 9 H 3.741633 3.741637 2.075473 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 1.136956 0.000002 0.093821 2 6 0 -0.981395 0.665053 0.031560 3 6 0 -0.981393 -0.665056 0.031556 4 8 0 0.313797 -1.150938 -0.098227 5 1 0 1.949372 0.000002 -0.637925 6 1 0 -1.774692 1.394420 0.072088 7 1 0 -1.774688 -1.394427 0.072081 8 8 0 0.313792 1.150939 -0.098230 9 1 0 1.534288 0.000005 1.123789 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9520640 8.5606271 4.5431932 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17676 -19.17676 -10.29283 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10933 -1.01365 -0.76948 -0.65007 -0.61312 Alpha occ. eigenvalues -- -0.53938 -0.50518 -0.45207 -0.44143 -0.38872 Alpha occ. eigenvalues -- -0.36715 -0.35246 -0.33769 -0.19593 Alpha virt. eigenvalues -- 0.03795 0.11562 0.11925 0.13058 0.14114 Alpha virt. eigenvalues -- 0.16652 0.16678 0.19472 0.32417 0.39148 Alpha virt. eigenvalues -- 0.48286 0.51816 0.53322 0.54519 0.58044 Alpha virt. eigenvalues -- 0.60432 0.62294 0.66866 0.72948 0.80967 Alpha virt. eigenvalues -- 0.82785 0.83254 0.86842 0.89892 0.96007 Alpha virt. eigenvalues -- 1.00702 1.03437 1.05747 1.05963 1.15365 Alpha virt. eigenvalues -- 1.21344 1.28707 1.39389 1.44128 1.45440 Alpha virt. eigenvalues -- 1.51822 1.57130 1.68538 1.71644 1.86116 Alpha virt. eigenvalues -- 1.91133 1.93715 1.97942 1.99320 2.06407 Alpha virt. eigenvalues -- 2.14241 2.18735 2.24271 2.26751 2.37799 Alpha virt. eigenvalues -- 2.42048 2.52263 2.55133 2.68956 2.71579 Alpha virt. eigenvalues -- 2.72856 2.86866 2.90453 3.10263 3.91133 Alpha virt. eigenvalues -- 4.02926 4.14597 4.29394 4.33729 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17676 -19.17676 -10.29283 -10.23517 -10.23427 1 1 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 2 2S 0.00001 0.00036 0.04864 -0.00046 0.00000 3 2PX -0.00001 -0.00027 -0.00103 -0.00016 0.00000 4 2PY -0.00042 0.00001 0.00000 0.00000 -0.00001 5 2PZ 0.00000 -0.00009 -0.00016 -0.00008 0.00000 6 3S -0.00007 -0.00280 -0.01356 0.00268 0.00000 7 3PX 0.00002 0.00076 0.00058 -0.00191 0.00000 8 3PY 0.00119 -0.00003 0.00000 0.00000 -0.00029 9 3PZ 0.00001 0.00035 -0.00044 0.00030 0.00000 10 4XX 0.00000 0.00017 -0.00871 0.00026 0.00000 11 4YY 0.00001 0.00038 -0.00873 0.00005 0.00000 12 4ZZ 0.00000 0.00004 -0.00882 -0.00011 0.00000 13 4XY 0.00019 0.00000 0.00000 0.00000 -0.00007 14 4XZ 0.00000 0.00004 0.00000 0.00008 0.00000 15 4YZ 0.00006 0.00000 0.00000 0.00000 0.00003 16 2 C 1S -0.00001 -0.00001 -0.00010 0.70176 0.70220 17 2S -0.00016 0.00023 -0.00034 0.03426 0.03497 18 2PX -0.00029 0.00021 0.00006 0.00078 0.00077 19 2PY -0.00007 0.00014 0.00015 0.00042 -0.00010 20 2PZ 0.00003 -0.00003 0.00000 -0.00003 -0.00006 21 3S 0.00173 -0.00121 0.00055 -0.00468 -0.01147 22 3PX 0.00160 -0.00047 0.00114 -0.00018 0.00014 23 3PY 0.00014 -0.00051 -0.00080 -0.00011 0.00280 24 3PZ -0.00015 0.00010 0.00001 -0.00005 0.00001 25 4XX -0.00012 0.00005 0.00018 -0.00652 -0.00617 26 4YY -0.00014 -0.00002 -0.00001 -0.00659 -0.00628 27 4ZZ -0.00003 -0.00001 -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 0.70186 -0.70210 32 2S 0.00018 0.00022 -0.00034 0.03427 -0.03497 33 2PX 0.00030 0.00019 0.00006 0.00078 -0.00077 34 2PY -0.00008 -0.00013 -0.00015 -0.00042 -0.00010 35 2PZ -0.00003 -0.00003 0.00000 -0.00003 0.00006 36 3S -0.00178 -0.00113 0.00055 -0.00469 0.01147 37 3PX -0.00163 -0.00039 0.00114 -0.00018 -0.00014 38 3PY 0.00016 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 O 1S 0.71871 0.68480 -0.00007 0.00004 0.00005 47 2S 0.01862 0.01786 0.00000 0.00043 -0.00011 48 2PX -0.00022 -0.00019 -0.00010 0.00003 -0.00003 49 2PY 0.00066 0.00060 0.00001 0.00007 0.00003 50 2PZ 0.00012 0.00013 -0.00001 0.00004 0.00001 51 3S 0.00957 0.00866 0.00124 -0.00178 -0.00048 52 3PX -0.00026 -0.00010 0.00058 0.00030 -0.00073 53 3PY 0.00025 0.00031 -0.00046 -0.00099 0.00019 54 3PZ 0.00010 0.00001 0.00001 -0.00034 0.00005 55 4XX -0.00593 -0.00564 -0.00023 -0.00019 0.00051 56 4YY -0.00593 -0.00569 -0.00054 0.00014 0.00013 57 4ZZ -0.00591 -0.00557 0.00010 0.00040 -0.00019 58 4XY -0.00002 0.00000 -0.00024 0.00011 -0.00028 59 4XZ 0.00001 -0.00002 -0.00002 0.00005 -0.00009 60 4YZ -0.00001 -0.00001 -0.00011 -0.00010 0.00004 61 5 H 1S 0.00000 0.00017 -0.00019 -0.00001 0.00000 62 2S 0.00000 0.00014 0.00236 0.00035 0.00000 63 6 H 1S 0.00001 0.00012 0.00008 -0.00043 -0.00031 64 2S 0.00027 0.00011 0.00066 0.00115 0.00121 65 7 H 1S -0.00001 0.00012 0.00008 -0.00043 0.00031 66 2S -0.00027 0.00012 0.00066 0.00115 -0.00120 67 8 O 1S -0.68479 0.71873 -0.00007 0.00004 -0.00005 68 2S -0.01774 0.01873 0.00000 0.00043 0.00011 69 2PX 0.00021 -0.00020 -0.00010 0.00003 0.00003 70 2PY 0.00063 -0.00063 -0.00001 -0.00007 0.00003 71 2PZ -0.00011 0.00013 -0.00001 0.00004 -0.00001 72 3S -0.00914 0.00911 0.00124 -0.00178 0.00048 73 3PX 0.00026 -0.00011 0.00058 0.00030 0.00073 74 3PY 0.00024 -0.00033 0.00046 0.00099 0.00019 75 3PZ -0.00010 0.00001 0.00001 -0.00034 -0.00005 76 4XX 0.00566 -0.00592 -0.00023 -0.00019 -0.00051 77 4YY 0.00565 -0.00597 -0.00054 0.00014 -0.00013 78 4ZZ 0.00564 -0.00585 0.00010 0.00040 0.00020 79 4XY -0.00002 0.00000 0.00024 -0.00011 -0.00028 80 4XZ -0.00001 -0.00001 -0.00002 0.00005 0.00009 81 4YZ -0.00001 0.00002 0.00011 0.00010 0.00004 82 9 H 1S 0.00000 0.00013 -0.00007 -0.00024 0.00000 83 2S 0.00000 -0.00001 0.00285 -0.00005 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -1.10933 -1.01365 -0.76948 -0.65007 -0.61312 1 1 C 1S -0.08252 0.00000 0.11309 -0.12825 0.00000 2 2S 0.15888 0.00000 -0.23778 0.26937 0.00000 3 2PX -0.08472 0.00000 -0.01020 0.08640 0.00000 4 2PY 0.00000 -0.12691 0.00000 0.00000 -0.21808 5 2PZ -0.01567 0.00000 0.01363 0.02184 0.00000 6 3S 0.02884 0.00000 -0.16663 0.25461 0.00000 7 3PX 0.01160 0.00000 -0.01386 0.03059 0.00000 8 3PY 0.00000 -0.00553 0.00000 0.00000 -0.05635 9 3PZ 0.00605 0.00000 -0.00129 0.01578 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 0.00544 0.00000 13 4XY 0.00000 0.02446 0.00000 0.00000 0.01823 14 4XZ 0.00282 0.00000 0.00048 -0.00379 0.00000 15 4YZ 0.00000 0.00515 0.00000 0.00000 0.00690 16 2 C 1S -0.05891 0.04450 -0.13165 -0.06783 -0.09895 17 2S 0.10884 -0.08521 0.26496 0.13719 0.20541 18 2PX 0.07564 -0.07492 -0.00343 -0.11508 -0.00284 19 2PY -0.00969 -0.04793 -0.08113 -0.16433 0.14875 20 2PZ -0.00607 0.00654 -0.00351 0.01957 -0.00552 21 3S 0.03816 0.01287 0.17511 0.10886 0.17889 22 3PX -0.00536 0.03691 -0.01209 -0.03221 -0.02018 23 3PY 0.00230 -0.02735 -0.00854 -0.02790 0.03955 24 3PZ 0.00109 -0.00275 0.00093 0.00668 0.00049 25 4XX 0.01170 -0.01443 -0.00542 -0.01368 0.00550 26 4YY -0.00128 0.00833 0.00771 0.00668 -0.00350 27 4ZZ -0.00926 0.00680 -0.01406 -0.00432 -0.01076 28 4XY 0.00253 -0.00746 -0.00279 -0.01215 -0.00198 29 4XZ -0.00172 0.00202 -0.00111 0.00267 -0.00224 30 4YZ -0.00059 0.00085 -0.00018 0.00064 -0.00082 31 3 C 1S -0.05891 -0.04450 -0.13165 -0.06783 0.09895 32 2S 0.10884 0.08521 0.26496 0.13719 -0.20541 33 2PX 0.07564 0.07492 -0.00343 -0.11508 0.00284 34 2PY 0.00969 -0.04793 0.08113 0.16433 0.14875 35 2PZ -0.00607 -0.00654 -0.00351 0.01957 0.00552 36 3S 0.03816 -0.01287 0.17511 0.10886 -0.17889 37 3PX -0.00536 -0.03691 -0.01209 -0.03221 0.02017 38 3PY -0.00230 -0.02735 0.00854 0.02790 0.03955 39 3PZ 0.00109 0.00275 0.00093 0.00668 -0.00049 40 4XX 0.01170 0.01443 -0.00542 -0.01368 -0.00550 41 4YY -0.00128 -0.00833 0.00771 0.00668 0.00350 42 4ZZ -0.00926 -0.00680 -0.01406 -0.00432 0.01076 43 4XY -0.00253 -0.00746 0.00279 0.01215 -0.00198 44 4XZ -0.00172 -0.00202 -0.00111 0.00267 0.00224 45 4YZ 0.00059 0.00085 0.00018 -0.00064 -0.00082 46 4 O 1S -0.13024 -0.15216 0.02056 0.07081 -0.02781 47 2S 0.28295 0.33477 -0.04955 -0.16679 0.06556 48 2PX -0.02429 -0.03385 -0.15634 0.11047 0.25312 49 2PY 0.08772 0.06199 -0.03181 0.08970 0.05712 50 2PZ 0.01463 0.01591 -0.00376 0.01785 0.00517 51 3S 0.28213 0.35684 -0.05032 -0.21265 0.08218 52 3PX -0.00836 -0.02416 -0.07409 0.04203 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4XX 0.00097 77 4YY -0.00013 0.00295 78 4ZZ 0.00003 -0.00010 0.00070 79 4XY 0.00000 0.00000 0.00000 0.00164 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00061 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00001 0.00000 0.00001 0.00001 0.00006 83 2S 0.00008 -0.00024 0.00006 -0.00003 0.00018 81 82 83 81 4YZ 0.00148 82 9 H 1S 0.00001 0.22357 83 2S -0.00013 0.12287 0.20438 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.71050 3 2PX 0.67257 4 2PY 0.53051 5 2PZ 0.78001 6 3S 0.45825 7 3PX 0.18292 8 3PY 0.09874 9 3PZ 0.29803 10 4XX 0.00609 11 4YY 0.00369 12 4ZZ 0.00870 13 4XY 0.02469 14 4XZ 0.02008 15 4YZ 0.01138 16 2 C 1S 1.99165 17 2S 0.70769 18 2PX 0.62553 19 2PY 0.77080 20 2PZ 0.64301 21 3S 0.44912 22 3PX 0.11664 23 3PY 0.16229 24 3PZ 0.43844 25 4XX 0.01376 26 4YY 0.00874 27 4ZZ -0.02627 28 4XY 0.02045 29 4XZ 0.00897 30 4YZ 0.00898 31 3 C 1S 1.99165 32 2S 0.70769 33 2PX 0.62553 34 2PY 0.77080 35 2PZ 0.64301 36 3S 0.44912 37 3PX 0.11663 38 3PY 0.16229 39 3PZ 0.43844 40 4XX 0.01376 41 4YY 0.00874 42 4ZZ -0.02627 43 4XY 0.02045 44 4XZ 0.00897 45 4YZ 0.00898 46 4 O 1S 1.99238 47 2S 0.90235 48 2PX 0.81763 49 2PY 0.96238 50 2PZ 1.13056 51 3S 1.00046 52 3PX 0.40389 53 3PY 0.56003 54 3PZ 0.68730 55 4XX 0.01030 56 4YY -0.00009 57 4ZZ -0.01417 58 4XY 0.01075 59 4XZ 0.00485 60 4YZ 0.00407 61 5 H 1S 0.53975 62 2S 0.30148 63 6 H 1S 0.52714 64 2S 0.30800 65 7 H 1S 0.52714 66 2S 0.30800 67 8 O 1S 1.99238 68 2S 0.90235 69 2PX 0.81763 70 2PY 0.96238 71 2PZ 1.13056 72 3S 1.00046 73 3PX 0.40389 74 3PY 0.56003 75 3PZ 0.68729 76 4XX 0.01030 77 4YY -0.00009 78 4ZZ -0.01417 79 4XY 0.01075 80 4XZ 0.00485 81 4YZ 0.00407 82 9 H 1S 0.53981 83 2S 0.32559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655110 -0.060699 -0.060699 0.264420 0.370653 0.006379 2 C -0.060699 4.824606 0.629360 -0.046102 0.004577 0.372554 3 C -0.060699 0.629360 4.824606 0.249820 0.004577 -0.041800 4 O 0.264420 -0.046102 0.249820 8.165784 -0.032262 0.002674 5 H 0.370653 0.004577 0.004577 -0.032262 0.593375 -0.000197 6 H 0.006379 0.372554 -0.041800 0.002674 -0.000197 0.529479 7 H 0.006379 -0.041800 0.372554 -0.034818 -0.000197 0.000924 8 O 0.264420 0.249820 -0.046102 -0.042693 -0.032262 -0.034818 9 H 0.352117 0.007491 0.007491 -0.054131 -0.067026 -0.000051 7 8 9 1 C 0.006379 0.264420 0.352117 2 C -0.041800 0.249820 0.007491 3 C 0.372554 -0.046102 0.007491 4 O -0.034818 -0.042693 -0.054131 5 H -0.000197 -0.032262 -0.067026 6 H 0.000924 -0.034818 -0.000051 7 H 0.529479 0.002674 -0.000051 8 O 0.002674 8.165783 -0.054131 9 H -0.000051 -0.054131 0.673690 Mulliken charges: 1 1 C 0.201920 2 C 0.060192 3 C 0.060193 4 O -0.472691 5 H 0.158762 6 H 0.164857 7 H 0.164857 8 O -0.472691 9 H 0.134601 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495283 2 C 0.225049 3 C 0.225050 4 O -0.472691 8 O -0.472691 Electronic spatial extent (au): = 296.4290 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5947 Y= 0.0000 Z= 0.3877 Tot= 0.7099 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0482 YY= -30.8550 ZZ= -29.5572 XY= 0.0000 XZ= -0.1000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7719 YY= -3.0348 ZZ= -1.7370 XY= 0.0000 XZ= -0.1000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1013 YYY= 0.0000 ZZZ= -0.8353 XYY= -6.3067 XXY= 0.0000 XXZ= -0.3975 XZZ= 3.2716 YZZ= 0.0000 YYZ= 0.3639 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6537 YYYY= -155.0359 ZZZZ= -35.1757 XXXY= 0.0000 XXXZ= -3.0414 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.1111 ZZZY= 0.0000 XXYY= -46.7615 XXZZ= -36.6559 YYZZ= -32.2956 XXYZ= 0.0000 YYXZ= -0.0871 ZZXY= 0.0000 N-N= 1.776644282125D+02 E-N=-9.803345591617D+02 KE= 2.647884098317D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176764 29.026881 2 O -19.176760 29.027150 3 O -10.292832 15.888546 4 O -10.235172 15.873853 5 O -10.234271 15.887496 6 O -1.109328 2.289672 7 O -1.013654 2.786236 8 O -0.769479 1.767352 9 O -0.650073 1.926323 10 O -0.613118 1.765197 11 O -0.539381 1.341811 12 O -0.505176 1.277474 13 O -0.452067 1.631042 14 O -0.441426 1.749830 15 O -0.388717 2.034619 16 O -0.367149 2.411965 17 O -0.352464 1.370641 18 O -0.337691 2.362320 19 O -0.195935 1.975798 20 V 0.037949 1.654322 21 V 0.115623 1.811108 22 V 0.119245 1.063142 23 V 0.130576 1.302950 24 V 0.141136 1.851430 25 V 0.166525 1.457527 26 V 0.166781 1.208815 27 V 0.194715 2.514338 28 V 0.324174 1.770257 29 V 0.391482 2.409910 30 V 0.482856 1.804268 31 V 0.518159 2.099196 32 V 0.533222 2.400962 33 V 0.545188 2.660751 34 V 0.580444 1.856017 35 V 0.604320 2.568093 36 V 0.622944 2.167973 37 V 0.668655 2.012115 38 V 0.729483 2.130154 39 V 0.809668 2.683040 40 V 0.827846 2.796736 41 V 0.832540 2.634027 42 V 0.868417 2.432631 43 V 0.898917 2.691944 44 V 0.960073 3.301676 45 V 1.007022 2.498171 46 V 1.034365 2.498159 47 V 1.057472 3.079495 48 V 1.059633 2.787431 49 V 1.153653 2.738153 50 V 1.213438 2.662251 51 V 1.287066 3.091264 52 V 1.393893 2.491823 53 V 1.441278 2.704951 54 V 1.454396 2.736827 55 V 1.518224 2.852360 56 V 1.571295 2.712094 57 V 1.685376 2.815787 58 V 1.716440 2.747238 59 V 1.861158 3.318927 60 V 1.911330 3.618439 61 V 1.937153 3.621092 62 V 1.979418 3.840504 63 V 1.993200 3.554401 64 V 2.064071 3.604918 65 V 2.142406 3.557262 66 V 2.187353 3.889438 67 V 2.242714 3.531723 68 V 2.267507 3.591262 69 V 2.377986 3.637125 70 V 2.420484 3.728361 71 V 2.522631 3.775863 72 V 2.551328 4.350509 73 V 2.689559 4.423515 74 V 2.715789 4.283896 75 V 2.728561 4.876735 76 V 2.868656 4.609085 77 V 2.904533 4.699992 78 V 3.102634 4.777108 79 V 3.911328 10.626522 80 V 4.029257 11.035376 81 V 4.145974 10.298830 82 V 4.293935 10.139475 83 V 4.337293 10.004327 Total kinetic energy from orbitals= 2.647884098317D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RB3LYP|6-31G(d)|C3H4O2|CYP15|22-Ja n-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ul trafine pop=full gfprint||Title Card Required||0,1|C,1.1413910715,-0.0 000987594,0.2191218331|C,-0.973672229,0.6651395398,0.0866602025|C,-0.9 737819573,-0.6649691511,0.0865557127|O,0.3249603195,-1.1509539483,-0.0 00219243|H,1.9776383298,-0.0001154115,-0.4852658916|H,-1.7678159338,1. 3945729754,0.1008993202|H,-1.7680455359,-1.394274214,0.100681982|O,0.3 251487151,1.1509235102,-0.0000488163|H,1.5043302202,-0.000204541,1.261 7059004||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1104792|RMSD=7.341 e-009|RMSF=4.852e-006|Dipole=-0.2388854,0.0000094,0.1446816|Quadrupole =3.5473905,-2.2563337,-1.2910568,-0.0004823,0.0862852,-0.0000668|PG=C0 1 [X(C3H4O2)]||@ LIFE IS SO UNCERTAIN - EAT DESSERT FIRST. Job cpu time: 0 days 0 hours 4 minutes 17.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 16:12:20 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=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: "H:\Transition structures\Exercise_2_dioxole_B3YLP_CPYX.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1413910715,-0.0000987594,0.2191218331 C,0,-0.973672229,0.6651395398,0.0866602025 C,0,-0.9737819573,-0.6649691511,0.0865557127 O,0,0.3249603195,-1.1509539483,-0.000219243 H,0,1.9776383298,-0.0001154115,-0.4852658916 H,0,-1.7678159338,1.3945729754,0.1008993202 H,0,-1.7680455359,-1.394274214,0.100681982 O,0,0.3251487151,1.1509235102,-0.0000488163 H,0,1.5043302202,-0.000204541,1.2617059004 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.428 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0934 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.428 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.104 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3301 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0784 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.3894 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3894 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0784 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 109.7742 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 107.4117 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.4481 calculate D2E/DX2 analytically ! ! A4 A(5,1,8) 109.7742 calculate D2E/DX2 analytically ! ! A5 A(5,1,9) 110.9143 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 109.448 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 132.5587 calculate D2E/DX2 analytically ! ! A8 A(3,2,8) 110.4694 calculate D2E/DX2 analytically ! ! A9 A(6,2,8) 116.919 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 110.4694 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 132.5588 calculate D2E/DX2 analytically ! ! A12 A(4,3,7) 116.919 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 104.0601 calculate D2E/DX2 analytically ! ! A14 A(1,8,2) 104.06 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -137.496 calculate D2E/DX2 analytically ! ! D2 D(8,1,4,3) -18.1868 calculate D2E/DX2 analytically ! ! D3 D(9,1,4,3) 100.55 calculate D2E/DX2 analytically ! ! D4 D(4,1,8,2) 18.1871 calculate D2E/DX2 analytically ! ! D5 D(5,1,8,2) 137.4963 calculate D2E/DX2 analytically ! ! D6 D(9,1,8,2) -100.5498 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,4) 177.2023 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,7) -0.0001 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,4) 0.0005 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,7) -177.2019 calculate D2E/DX2 analytically ! ! D11 D(3,2,8,1) -11.3739 calculate D2E/DX2 analytically ! ! D12 D(6,2,8,1) 170.9374 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,1) 11.3732 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,1) -170.9376 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 1.141391 -0.000099 0.219122 2 6 0 -0.973672 0.665140 0.086660 3 6 0 -0.973782 -0.664969 0.086556 4 8 0 0.324960 -1.150954 -0.000219 5 1 0 1.977638 -0.000115 -0.485266 6 1 0 -1.767816 1.394573 0.100899 7 1 0 -1.768046 -1.394274 0.100682 8 8 0 0.325149 1.150924 -0.000049 9 1 0 1.504330 -0.000205 1.261706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221167 0.000000 3 C 2.221167 1.330109 0.000000 4 O 1.427984 2.234321 1.389404 0.000000 5 H 1.093376 3.078944 3.078943 2.071484 0.000000 6 H 3.228401 1.078397 2.207353 3.296914 4.039452 7 H 3.228401 2.207354 1.078397 2.109516 4.039451 8 O 1.427984 1.389403 2.234320 2.301877 2.071485 9 H 1.103950 2.822040 2.822044 2.075474 1.809953 6 7 8 9 6 H 0.000000 7 H 2.788847 0.000000 8 O 2.109516 3.296914 0.000000 9 H 3.741633 3.741637 2.075473 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 1.136956 0.000002 0.093821 2 6 0 -0.981395 0.665053 0.031560 3 6 0 -0.981393 -0.665056 0.031556 4 8 0 0.313797 -1.150938 -0.098227 5 1 0 1.949372 0.000002 -0.637925 6 1 0 -1.774692 1.394420 0.072088 7 1 0 -1.774688 -1.394427 0.072081 8 8 0 0.313792 1.150939 -0.098230 9 1 0 1.534288 0.000005 1.123789 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9520640 8.5606271 4.5431932 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.148535997622 0.000003832589 0.177296064596 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 2.148535997622 0.000003832589 0.177296064596 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 2.148535997622 0.000003832589 0.177296064596 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.148535997622 0.000003832589 0.177296064596 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.854567771754 1.256767341694 0.059640363933 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 -1.854567771754 1.256767341694 0.059640363933 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 -1.854567771754 1.256767341694 0.059640363933 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.854567771754 1.256767341694 0.059640363933 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.854564221973 -1.256773827456 0.059632612192 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 -1.854564221973 -1.256773827456 0.059632612192 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 -1.854564221973 -1.256773827456 0.059632612192 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.854564221973 -1.256773827456 0.059632612192 0.8000000000D+00 0.1000000000D+01 Atom O4 Shell 13 S 6 bf 46 - 46 0.592990346474 -2.174958195163 -0.185622137743 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O4 Shell 14 SP 3 bf 47 - 50 0.592990346474 -2.174958195163 -0.185622137743 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O4 Shell 15 SP 1 bf 51 - 54 0.592990346474 -2.174958195163 -0.185622137743 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 16 D 1 bf 55 - 60 0.592990346474 -2.174958195163 -0.185622137743 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 3.683779247047 0.000004595969 -1.205503481379 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 3.683779247047 0.000004595969 -1.205503481379 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -3.353682009930 2.635072716055 0.136226038622 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -3.353682009930 2.635072716055 0.136226038622 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -3.353673577542 -2.635084732092 0.136213054613 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -3.353673577542 -2.635084732092 0.136213054613 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 23 S 6 bf 67 - 67 0.592980718776 2.174959819313 -0.185628276084 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 24 SP 3 bf 68 - 71 0.592980718776 2.174959819313 -0.185628276084 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 25 SP 1 bf 72 - 75 0.592980718776 2.174959819313 -0.185628276084 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 26 D 1 bf 76 - 81 0.592980718776 2.174959819313 -0.185628276084 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 2.899383795057 0.000010345906 2.123653454433 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 2.899383795057 0.000010345906 2.123653454433 0.1612777588D+00 0.1000000000D+01 There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6644282125 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_2_dioxole_B3YLP_CPYX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110479150 A.U. after 1 cycles NFock= 1 Conv=0.52D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=6983111. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.05D-15 3.33D-09 XBig12= 4.56D+01 5.35D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.05D-15 3.33D-09 XBig12= 1.13D+01 8.87D-01. 27 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 8.73D-02 8.71D-02. 27 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.61D-04 4.67D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 5.20D-07 1.62D-04. 17 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= 3.73D-13 1.12D-07. 1 vectors produced by pass 7 Test12= 4.05D-15 3.33D-09 XBig12= 3.27D-16 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 156 with 30 vectors. Isotropic polarizability for W= 0.000000 33.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17676 -19.17676 -10.29283 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10933 -1.01365 -0.76948 -0.65007 -0.61312 Alpha occ. eigenvalues -- -0.53938 -0.50518 -0.45207 -0.44143 -0.38872 Alpha occ. eigenvalues -- -0.36715 -0.35246 -0.33769 -0.19593 Alpha virt. eigenvalues -- 0.03795 0.11562 0.11925 0.13058 0.14114 Alpha virt. eigenvalues -- 0.16652 0.16678 0.19472 0.32417 0.39148 Alpha virt. eigenvalues -- 0.48286 0.51816 0.53322 0.54519 0.58044 Alpha virt. eigenvalues -- 0.60432 0.62294 0.66866 0.72948 0.80967 Alpha virt. eigenvalues -- 0.82785 0.83254 0.86842 0.89892 0.96007 Alpha virt. eigenvalues -- 1.00702 1.03437 1.05747 1.05963 1.15365 Alpha virt. eigenvalues -- 1.21344 1.28707 1.39389 1.44128 1.45440 Alpha virt. eigenvalues -- 1.51822 1.57130 1.68538 1.71644 1.86116 Alpha virt. eigenvalues -- 1.91133 1.93715 1.97942 1.99320 2.06407 Alpha virt. eigenvalues -- 2.14241 2.18735 2.24271 2.26751 2.37799 Alpha virt. eigenvalues -- 2.42048 2.52263 2.55133 2.68956 2.71579 Alpha virt. eigenvalues -- 2.72856 2.86866 2.90453 3.10263 3.91133 Alpha virt. eigenvalues -- 4.02926 4.14597 4.29394 4.33729 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17676 -19.17676 -10.29283 -10.23517 -10.23427 1 1 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 2 2S 0.00001 0.00036 0.04864 -0.00046 0.00000 3 2PX -0.00001 -0.00027 -0.00103 -0.00016 0.00000 4 2PY 0.00042 -0.00001 0.00000 0.00000 0.00001 5 2PZ 0.00000 -0.00009 -0.00016 -0.00008 0.00000 6 3S -0.00008 -0.00280 -0.01356 0.00268 0.00000 7 3PX 0.00002 0.00076 0.00058 -0.00191 0.00000 8 3PY -0.00119 0.00003 0.00000 0.00000 0.00029 9 3PZ 0.00001 0.00035 -0.00044 0.00030 0.00000 10 4XX 0.00000 0.00017 -0.00871 0.00026 0.00000 11 4YY 0.00001 0.00038 -0.00873 0.00005 0.00000 12 4ZZ 0.00000 0.00004 -0.00882 -0.00011 0.00000 13 4XY -0.00019 0.00001 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 0.70186 -0.70210 17 2S 0.00018 0.00022 -0.00034 0.03427 -0.03497 18 2PX 0.00030 0.00019 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 -0.00178 -0.00112 0.00055 -0.00469 0.01147 22 3PX -0.00163 -0.00038 0.00114 -0.00018 -0.00014 23 3PY -0.00017 -0.00050 -0.00080 -0.00011 -0.00280 24 3PZ 0.00015 0.00009 0.00001 -0.00005 -0.00001 25 4XX 0.00012 0.00004 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 0.70177 0.70219 32 2S -0.00016 0.00023 -0.00034 0.03426 0.03497 33 2PX -0.00029 0.00021 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 0.00172 -0.00122 0.00055 -0.00468 -0.01147 37 3PX 0.00160 -0.00047 0.00114 -0.00018 0.00014 38 3PY -0.00014 0.00051 0.00080 0.00011 -0.00280 39 3PZ -0.00015 0.00010 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 0.00002 0.00001 -0.00001 0.00001 46 4 O 1S -0.68275 0.72067 -0.00007 0.00004 -0.00005 47 2S -0.01768 0.01878 0.00000 0.00043 0.00011 48 2PX 0.00021 -0.00020 -0.00010 0.00003 0.00003 49 2PY -0.00063 0.00063 0.00001 0.00007 -0.00003 50 2PZ -0.00011 0.00013 -0.00001 0.00004 -0.00001 51 3S -0.00912 0.00914 0.00124 -0.00178 0.00048 52 3PX 0.00026 -0.00011 0.00058 0.00030 0.00073 53 3PY -0.00023 0.00033 -0.00046 -0.00099 -0.00019 54 3PZ -0.00010 0.00001 0.00001 -0.00034 -0.00005 55 4XX 0.00564 -0.00593 -0.00023 -0.00019 -0.00051 56 4YY 0.00564 -0.00599 -0.00054 0.00014 -0.00013 57 4ZZ 0.00562 -0.00587 0.00010 0.00040 0.00020 58 4XY 0.00002 0.00000 -0.00024 0.00011 0.00028 59 4XZ -0.00001 -0.00001 -0.00002 0.00005 0.00009 60 4YZ 0.00001 -0.00002 -0.00011 -0.00010 -0.00004 61 5 H 1S 0.00000 0.00017 -0.00019 -0.00001 0.00000 62 2S 0.00000 0.00014 0.00236 0.00035 0.00000 63 6 H 1S -0.00001 0.00012 0.00008 -0.00043 0.00031 64 2S -0.00027 0.00012 0.00066 0.00115 -0.00120 65 7 H 1S 0.00001 0.00012 0.00008 -0.00043 -0.00031 66 2S 0.00027 0.00011 0.00066 0.00115 0.00121 67 8 O 1S 0.72065 0.68276 -0.00007 0.00004 0.00005 68 2S 0.01867 0.01780 0.00000 0.00043 -0.00011 69 2PX -0.00022 -0.00019 -0.00010 0.00003 -0.00003 70 2PY -0.00066 -0.00060 -0.00001 -0.00007 -0.00003 71 2PZ 0.00012 0.00013 -0.00001 0.00004 0.00001 72 3S 0.00960 0.00863 0.00124 -0.00178 -0.00048 73 3PX -0.00026 -0.00010 0.00058 0.00030 -0.00073 74 3PY -0.00025 -0.00031 0.00046 0.00099 -0.00019 75 3PZ 0.00010 0.00001 0.00001 -0.00034 0.00005 76 4XX -0.00595 -0.00562 -0.00023 -0.00019 0.00051 77 4YY -0.00595 -0.00568 -0.00054 0.00014 0.00013 78 4ZZ -0.00593 -0.00555 0.00010 0.00040 -0.00020 79 4XY 0.00002 0.00000 0.00024 -0.00011 0.00028 80 4XZ 0.00001 -0.00002 -0.00002 0.00005 -0.00009 81 4YZ 0.00001 0.00001 0.00011 0.00010 -0.00004 82 9 H 1S 0.00000 0.00013 -0.00007 -0.00024 0.00000 83 2S 0.00000 -0.00001 0.00285 -0.00005 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -1.10933 -1.01365 -0.76948 -0.65007 -0.61312 1 1 C 1S -0.08252 0.00000 0.11309 -0.12825 0.00000 2 2S 0.15888 0.00000 -0.23778 0.26937 0.00000 3 2PX -0.08472 0.00000 -0.01020 0.08640 0.00000 4 2PY 0.00000 -0.12691 0.00000 0.00000 -0.21808 5 2PZ -0.01567 0.00000 0.01363 0.02184 0.00000 6 3S 0.02884 0.00000 -0.16663 0.25461 0.00000 7 3PX 0.01160 0.00000 -0.01386 0.03059 0.00000 8 3PY 0.00000 -0.00553 0.00000 0.00000 -0.05635 9 3PZ 0.00605 0.00000 -0.00129 0.01578 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 0.00544 0.00000 13 4XY 0.00000 0.02446 0.00000 0.00000 0.01823 14 4XZ 0.00282 0.00000 0.00048 -0.00379 0.00000 15 4YZ 0.00000 0.00515 0.00000 0.00000 0.00690 16 2 C 1S -0.05891 0.04450 -0.13165 -0.06783 -0.09895 17 2S 0.10884 -0.08521 0.26496 0.13719 0.20541 18 2PX 0.07564 -0.07492 -0.00343 -0.11508 -0.00284 19 2PY -0.00969 -0.04793 -0.08113 -0.16433 0.14875 20 2PZ -0.00607 0.00654 -0.00351 0.01957 -0.00552 21 3S 0.03816 0.01287 0.17511 0.10886 0.17889 22 3PX -0.00536 0.03691 -0.01209 -0.03221 -0.02018 23 3PY 0.00230 -0.02735 -0.00854 -0.02790 0.03955 24 3PZ 0.00109 -0.00275 0.00093 0.00668 0.00049 25 4XX 0.01170 -0.01443 -0.00542 -0.01368 0.00550 26 4YY -0.00128 0.00833 0.00771 0.00668 -0.00350 27 4ZZ -0.00926 0.00680 -0.01406 -0.00432 -0.01076 28 4XY 0.00253 -0.00746 -0.00279 -0.01215 -0.00198 29 4XZ -0.00172 0.00202 -0.00111 0.00267 -0.00224 30 4YZ -0.00059 0.00085 -0.00018 0.00064 -0.00082 31 3 C 1S -0.05891 -0.04450 -0.13165 -0.06783 0.09895 32 2S 0.10884 0.08521 0.26496 0.13719 -0.20541 33 2PX 0.07564 0.07492 -0.00343 -0.11508 0.00284 34 2PY 0.00969 -0.04793 0.08113 0.16433 0.14875 35 2PZ -0.00607 -0.00654 -0.00351 0.01957 0.00552 36 3S 0.03816 -0.01287 0.17511 0.10886 -0.17889 37 3PX -0.00536 -0.03691 -0.01209 -0.03221 0.02017 38 3PY -0.00230 -0.02735 0.00854 0.02790 0.03955 39 3PZ 0.00109 0.00275 0.00093 0.00668 -0.00049 40 4XX 0.01170 0.01443 -0.00542 -0.01368 -0.00550 41 4YY -0.00128 -0.00833 0.00771 0.00668 0.00350 42 4ZZ -0.00926 -0.00680 -0.01406 -0.00432 0.01076 43 4XY -0.00253 -0.00746 0.00279 0.01215 -0.00198 44 4XZ -0.00172 -0.00202 -0.00111 0.00267 0.00224 45 4YZ 0.00059 0.00085 0.00018 -0.00064 -0.00082 46 4 O 1S -0.13024 -0.15216 0.02056 0.07081 -0.02781 47 2S 0.28295 0.33477 -0.04955 -0.16679 0.06556 48 2PX -0.02429 -0.03385 -0.15633 0.11047 0.25312 49 2PY 0.08772 0.06199 -0.03181 0.08970 0.05712 50 2PZ 0.01463 0.01591 -0.00376 0.01785 0.00517 51 3S 0.28213 0.35684 -0.05032 -0.21265 0.08218 52 3PX -0.00836 -0.02416 -0.07409 0.04203 0.12091 53 3PY 0.05239 0.03823 -0.01263 0.05058 0.02369 54 3PZ 0.00753 0.00901 -0.00103 0.00866 0.00153 55 4XX 0.00331 0.00485 0.00584 -0.00031 -0.00922 56 4YY 0.00784 -0.00003 -0.00574 0.01011 0.00423 57 4ZZ -0.00903 -0.00860 -0.00150 -0.00075 0.00040 58 4XY 0.00045 -0.00172 -0.01558 0.00323 0.01033 59 4XZ -0.00036 -0.00078 -0.00264 0.00075 0.00300 60 4YZ 0.00308 0.00234 -0.00086 0.00283 0.00084 61 5 H 1S 0.02422 0.00000 -0.07770 0.11915 0.00000 62 2S 0.00245 0.00000 -0.01670 0.03985 0.00000 63 6 H 1S 0.01197 -0.01359 0.07131 0.04544 0.12900 64 2S -0.00529 0.01473 0.01203 0.01172 0.05316 65 7 H 1S 0.01197 0.01359 0.07131 0.04544 -0.12900 66 2S -0.00529 -0.01473 0.01203 0.01172 -0.05316 67 8 O 1S -0.13024 0.15216 0.02056 0.07081 0.02781 68 2S 0.28295 -0.33477 -0.04955 -0.16679 -0.06556 69 2PX -0.02429 0.03385 -0.15634 0.11047 -0.25312 70 2PY -0.08772 0.06199 0.03180 -0.08970 0.05712 71 2PZ 0.01463 -0.01591 -0.00376 0.01785 -0.00517 72 3S 0.28213 -0.35684 -0.05033 -0.21265 -0.08219 73 3PX -0.00836 0.02416 -0.07409 0.04203 -0.12091 74 3PY -0.05239 0.03823 0.01263 -0.05058 0.02369 75 3PZ 0.00753 -0.00901 -0.00103 0.00866 -0.00153 76 4XX 0.00331 -0.00485 0.00584 -0.00031 0.00922 77 4YY 0.00784 0.00003 -0.00574 0.01011 -0.00423 78 4ZZ -0.00903 0.00860 -0.00150 -0.00075 -0.00040 79 4XY -0.00045 -0.00172 0.01558 -0.00323 0.01033 80 4XZ -0.00036 0.00078 -0.00264 0.00075 -0.00300 81 4YZ -0.00308 0.00234 0.00086 -0.00283 0.00084 82 9 H 1S 0.02494 0.00000 -0.06698 0.11631 0.00000 83 2S -0.00168 0.00000 -0.01241 0.03108 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -0.53938 -0.50518 -0.45207 -0.44143 -0.38872 1 1 C 1S -0.01371 -0.00992 0.00000 -0.02615 -0.04127 2 2S 0.02986 0.01884 0.00000 0.05363 0.10339 3 2PX 0.21844 -0.02064 0.00000 0.31801 -0.16305 4 2PY 0.00000 0.00000 0.21552 0.00000 0.00000 5 2PZ 0.00326 0.37799 0.00000 -0.00295 -0.05745 6 3S 0.04731 0.03464 0.00000 0.06999 0.11122 7 3PX 0.07518 -0.01867 0.00000 0.12324 -0.06824 8 3PY 0.00000 0.00000 0.09765 0.00000 0.00000 9 3PZ -0.00754 0.16046 0.00000 -0.00387 -0.02494 10 4XX -0.01355 -0.00288 0.00000 0.01455 0.01271 11 4YY -0.00145 -0.00410 0.00000 -0.03467 -0.01136 12 4ZZ 0.01122 0.00718 0.00000 0.02049 -0.00410 13 4XY 0.00000 0.00000 -0.00968 0.00000 0.00000 14 4XZ -0.00620 0.00362 0.00000 -0.00759 0.00345 15 4YZ 0.00000 0.00000 -0.00377 0.00000 0.00000 16 2 C 1S -0.01229 0.00417 -0.04030 -0.00777 0.01417 17 2S 0.02483 -0.00818 0.08124 0.02137 -0.03045 18 2PX -0.16328 0.04959 -0.24130 0.21588 0.00844 19 2PY 0.22255 0.05598 0.07566 0.01867 0.31490 20 2PZ 0.00262 0.09568 0.02997 -0.06309 -0.02054 21 3S 0.05682 -0.00463 0.12746 0.02076 -0.05036 22 3PX -0.04472 0.01746 -0.06862 0.07645 0.01201 23 3PY 0.06616 0.01499 0.00346 0.00900 0.07163 24 3PZ -0.00055 0.04522 0.01253 -0.02781 -0.01041 25 4XX -0.00071 0.00463 -0.00664 0.00164 0.02055 26 4YY 0.00331 -0.00114 0.00508 -0.00219 -0.00869 27 4ZZ -0.00007 -0.00140 -0.00135 -0.00253 -0.00128 28 4XY 0.00464 0.00249 -0.02948 0.00815 -0.01075 29 4XZ -0.00072 0.00903 0.00320 -0.00413 -0.00240 30 4YZ -0.00019 -0.00243 0.00325 0.00036 0.00127 31 3 C 1S -0.01229 0.00417 0.04030 -0.00777 0.01417 32 2S 0.02483 -0.00818 -0.08124 0.02137 -0.03045 33 2PX -0.16328 0.04959 0.24130 0.21588 0.00844 34 2PY -0.22255 -0.05598 0.07566 -0.01867 -0.31490 35 2PZ 0.00262 0.09568 -0.02997 -0.06309 -0.02055 36 3S 0.05682 -0.00463 -0.12746 0.02076 -0.05036 37 3PX -0.04472 0.01746 0.06862 0.07645 0.01201 38 3PY -0.06616 -0.01500 0.00346 -0.00900 -0.07163 39 3PZ -0.00055 0.04522 -0.01253 -0.02781 -0.01041 40 4XX -0.00071 0.00463 0.00664 0.00164 0.02055 41 4YY 0.00331 -0.00115 -0.00508 -0.00219 -0.00869 42 4ZZ -0.00007 -0.00140 0.00135 -0.00253 -0.00128 43 4XY -0.00464 -0.00249 -0.02948 -0.00815 0.01075 44 4XZ -0.00072 0.00903 -0.00320 -0.00413 -0.00240 45 4YZ 0.00019 0.00243 0.00325 -0.00036 -0.00127 46 4 O 1S -0.03121 0.00690 -0.01715 0.02552 0.04736 47 2S 0.07137 -0.01198 0.03802 -0.05657 -0.09380 48 2PX 0.00969 -0.06519 -0.25785 -0.27518 -0.11613 49 2PY -0.20381 -0.02947 -0.03229 -0.03327 0.26756 50 2PZ -0.01503 0.22662 -0.03564 -0.05321 -0.00216 51 3S 0.10315 -0.03689 0.08371 -0.11267 -0.22087 52 3PX 0.01278 -0.03142 -0.13218 -0.14913 -0.07863 53 3PY -0.11916 -0.02143 -0.00918 -0.01326 0.16499 54 3PZ -0.00685 0.13119 -0.01967 -0.03433 -0.00423 55 4XX 0.01153 0.00067 -0.00278 0.01065 0.00119 56 4YY -0.01789 -0.00288 -0.00194 -0.00277 0.01973 57 4ZZ 0.00382 0.00647 -0.00214 0.00013 0.00085 58 4XY 0.01117 -0.00180 -0.01113 -0.01099 -0.00026 59 4XZ 0.00060 -0.00139 -0.00129 -0.00074 -0.00107 60 4YZ -0.00291 0.01604 -0.00145 -0.00362 0.00069 61 5 H 1S 0.08942 -0.12559 0.00000 0.17810 0.00043 62 2S 0.05167 -0.07366 0.00000 0.12817 -0.02089 63 6 H 1S 0.14359 -0.00180 0.19415 -0.08191 0.13054 64 2S 0.08829 -0.00015 0.15460 -0.06775 0.13738 65 7 H 1S 0.14359 -0.00180 -0.19415 -0.08191 0.13054 66 2S 0.08829 -0.00015 -0.15460 -0.06775 0.13738 67 8 O 1S -0.03121 0.00690 0.01715 0.02552 0.04736 68 2S 0.07137 -0.01199 -0.03802 -0.05657 -0.09380 69 2PX 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0.00000 -0.00001 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 82 9 H 1S -0.00156 -0.00137 -0.00061 -0.00519 0.00001 83 2S -0.00155 -0.00404 -0.00345 -0.02720 0.00008 56 57 58 59 60 56 4YY 0.00295 57 4ZZ -0.00010 0.00070 58 4XY 0.00000 0.00000 0.00164 59 4XZ 0.00000 0.00000 0.00000 0.00061 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00148 61 5 H 1S 0.00000 0.00000 0.00003 0.00003 0.00001 62 2S -0.00024 0.00003 -0.00002 0.00011 -0.00002 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00003 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00002 0.00000 0.00000 66 2S 0.00015 0.00012 0.00007 0.00000 0.00000 67 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S -0.00030 0.00002 0.00000 0.00000 0.00000 73 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 74 3PY 0.00003 0.00004 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 76 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 78 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00001 0.00001 0.00006 0.00001 83 2S -0.00024 0.00006 -0.00003 0.00018 -0.00013 61 62 63 64 65 61 5 H 1S 0.22295 62 2S 0.11009 0.15025 63 6 H 1S 0.00000 0.00000 0.21353 64 2S 0.00000 -0.00019 0.09843 0.11909 65 7 H 1S 0.00000 0.00000 0.00000 0.00002 0.21353 66 2S 0.00000 -0.00019 0.00002 0.00089 0.09843 67 8 O 1S 0.00000 0.00007 0.00000 0.00017 0.00000 68 2S -0.00005 -0.00106 -0.00005 -0.00253 0.00000 69 2PX -0.00011 -0.00200 -0.00014 -0.00349 0.00000 70 2PY -0.00004 -0.00111 -0.00001 -0.00018 0.00000 71 2PZ -0.00006 -0.00176 0.00000 -0.00007 0.00000 72 3S -0.00200 -0.00490 -0.00257 -0.01412 0.00001 73 3PX -0.00198 -0.00509 -0.00231 -0.00926 0.00003 74 3PY -0.00049 -0.00319 -0.00017 -0.00052 0.00003 75 3PZ -0.00158 -0.00750 -0.00007 -0.00033 0.00000 76 4XX 0.00009 0.00058 0.00011 0.00036 0.00000 77 4YY 0.00000 -0.00024 0.00000 0.00015 0.00000 78 4ZZ 0.00000 0.00003 0.00000 0.00012 0.00000 79 4XY 0.00003 -0.00002 0.00002 0.00007 0.00000 80 4XZ 0.00003 0.00011 0.00000 0.00000 0.00000 81 4YZ 0.00001 -0.00002 0.00000 0.00000 0.00000 82 9 H 1S -0.00069 -0.01114 0.00000 0.00000 0.00000 83 2S -0.01207 -0.04313 0.00000 -0.00005 0.00000 66 67 68 69 70 66 2S 0.11909 67 8 O 1S 0.00000 2.07554 68 2S 0.00003 -0.04170 0.50670 69 2PX 0.00011 0.00000 0.00000 0.53914 70 2PY 0.00015 0.00000 0.00000 0.00000 0.66470 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S 0.00003 -0.04052 0.44883 0.00000 0.00000 73 3PX 0.00093 0.00000 0.00000 0.14001 0.00000 74 3PY 0.00135 0.00000 0.00000 0.00000 0.21208 75 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 76 4XX -0.00001 -0.00060 0.00164 0.00000 0.00000 77 4YY 0.00003 -0.00043 -0.00421 0.00000 0.00000 78 4ZZ 0.00000 -0.00038 -0.00580 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 -0.00004 -0.00006 -0.00003 83 2S -0.00005 0.00001 -0.00033 -0.00116 -0.00103 71 72 73 74 75 71 2PZ 0.82411 72 3S 0.00000 0.73076 73 3PX 0.00000 0.00000 0.14728 74 3PY 0.00000 0.00000 0.00000 0.27082 75 3PZ 0.29537 0.00000 0.00000 0.00000 0.42626 76 4XX 0.00000 0.00145 0.00000 0.00000 0.00000 77 4YY 0.00000 -0.01156 0.00000 0.00000 0.00000 78 4ZZ 0.00000 -0.00791 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S -0.00020 -0.00156 -0.00137 -0.00061 -0.00519 83 2S -0.00634 -0.00155 -0.00404 -0.00345 -0.02720 76 77 78 79 80 76 4XX 0.00097 77 4YY -0.00013 0.00295 78 4ZZ 0.00003 -0.00010 0.00070 79 4XY 0.00000 0.00000 0.00000 0.00164 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00061 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00001 0.00000 0.00001 0.00001 0.00006 83 2S 0.00008 -0.00024 0.00006 -0.00003 0.00018 81 82 83 81 4YZ 0.00148 82 9 H 1S 0.00001 0.22357 83 2S -0.00013 0.12287 0.20438 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.71050 3 2PX 0.67257 4 2PY 0.53051 5 2PZ 0.78001 6 3S 0.45825 7 3PX 0.18292 8 3PY 0.09874 9 3PZ 0.29803 10 4XX 0.00609 11 4YY 0.00369 12 4ZZ 0.00870 13 4XY 0.02469 14 4XZ 0.02008 15 4YZ 0.01138 16 2 C 1S 1.99165 17 2S 0.70769 18 2PX 0.62553 19 2PY 0.77080 20 2PZ 0.64301 21 3S 0.44912 22 3PX 0.11664 23 3PY 0.16229 24 3PZ 0.43844 25 4XX 0.01376 26 4YY 0.00874 27 4ZZ -0.02627 28 4XY 0.02045 29 4XZ 0.00897 30 4YZ 0.00898 31 3 C 1S 1.99165 32 2S 0.70769 33 2PX 0.62553 34 2PY 0.77080 35 2PZ 0.64301 36 3S 0.44912 37 3PX 0.11663 38 3PY 0.16229 39 3PZ 0.43844 40 4XX 0.01376 41 4YY 0.00874 42 4ZZ -0.02627 43 4XY 0.02045 44 4XZ 0.00897 45 4YZ 0.00898 46 4 O 1S 1.99238 47 2S 0.90235 48 2PX 0.81763 49 2PY 0.96238 50 2PZ 1.13056 51 3S 1.00046 52 3PX 0.40389 53 3PY 0.56003 54 3PZ 0.68730 55 4XX 0.01030 56 4YY -0.00009 57 4ZZ -0.01417 58 4XY 0.01075 59 4XZ 0.00485 60 4YZ 0.00407 61 5 H 1S 0.53975 62 2S 0.30148 63 6 H 1S 0.52714 64 2S 0.30800 65 7 H 1S 0.52714 66 2S 0.30800 67 8 O 1S 1.99238 68 2S 0.90235 69 2PX 0.81763 70 2PY 0.96238 71 2PZ 1.13056 72 3S 1.00046 73 3PX 0.40389 74 3PY 0.56003 75 3PZ 0.68729 76 4XX 0.01030 77 4YY -0.00009 78 4ZZ -0.01417 79 4XY 0.01075 80 4XZ 0.00485 81 4YZ 0.00407 82 9 H 1S 0.53981 83 2S 0.32559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655110 -0.060699 -0.060699 0.264420 0.370653 0.006379 2 C -0.060699 4.824607 0.629360 -0.046102 0.004577 0.372554 3 C -0.060699 0.629360 4.824606 0.249820 0.004577 -0.041800 4 O 0.264420 -0.046102 0.249820 8.165783 -0.032262 0.002674 5 H 0.370653 0.004577 0.004577 -0.032262 0.593375 -0.000197 6 H 0.006379 0.372554 -0.041800 0.002674 -0.000197 0.529479 7 H 0.006379 -0.041800 0.372554 -0.034818 -0.000197 0.000924 8 O 0.264420 0.249820 -0.046102 -0.042693 -0.032262 -0.034818 9 H 0.352117 0.007491 0.007491 -0.054131 -0.067026 -0.000051 7 8 9 1 C 0.006379 0.264420 0.352117 2 C -0.041800 0.249820 0.007491 3 C 0.372554 -0.046102 0.007491 4 O -0.034818 -0.042693 -0.054131 5 H -0.000197 -0.032262 -0.067026 6 H 0.000924 -0.034818 -0.000051 7 H 0.529479 0.002674 -0.000051 8 O 0.002674 8.165783 -0.054131 9 H -0.000051 -0.054131 0.673690 Mulliken charges: 1 1 C 0.201920 2 C 0.060192 3 C 0.060193 4 O -0.472691 5 H 0.158762 6 H 0.164857 7 H 0.164857 8 O -0.472691 9 H 0.134601 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495283 2 C 0.225049 3 C 0.225050 4 O -0.472691 8 O -0.472691 APT charges: 1 1 C 0.770034 2 C 0.237570 3 C 0.237571 4 O -0.633407 5 H -0.046116 6 H 0.082462 7 H 0.082462 8 O -0.633407 9 H -0.097170 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.626748 2 C 0.320032 3 C 0.320033 4 O -0.633407 8 O -0.633407 Electronic spatial extent (au): = 296.4290 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5946 Y= 0.0000 Z= 0.3877 Tot= 0.7099 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0482 YY= -30.8550 ZZ= -29.5572 XY= 0.0000 XZ= -0.1000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7719 YY= -3.0348 ZZ= -1.7370 XY= 0.0000 XZ= -0.1000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1013 YYY= 0.0000 ZZZ= -0.8353 XYY= -6.3067 XXY= 0.0000 XXZ= -0.3975 XZZ= 3.2716 YZZ= 0.0000 YYZ= 0.3639 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6538 YYYY= -155.0359 ZZZZ= -35.1757 XXXY= 0.0000 XXXZ= -3.0414 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.1111 ZZZY= 0.0000 XXYY= -46.7615 XXZZ= -36.6559 YYZZ= -32.2956 XXYZ= 0.0000 YYXZ= -0.0871 ZZXY= 0.0000 N-N= 1.776644282125D+02 E-N=-9.803345581090D+02 KE= 2.647884094926D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176764 29.026881 2 O -19.176760 29.027150 3 O -10.292832 15.888546 4 O -10.235172 15.873853 5 O -10.234271 15.887496 6 O -1.109328 2.289672 7 O -1.013654 2.786236 8 O -0.769479 1.767352 9 O -0.650073 1.926323 10 O -0.613118 1.765197 11 O -0.539381 1.341811 12 O -0.505176 1.277474 13 O -0.452067 1.631042 14 O -0.441426 1.749830 15 O -0.388717 2.034619 16 O -0.367149 2.411965 17 O -0.352464 1.370641 18 O -0.337691 2.362320 19 O -0.195935 1.975798 20 V 0.037949 1.654322 21 V 0.115624 1.811107 22 V 0.119245 1.063142 23 V 0.130576 1.302950 24 V 0.141136 1.851430 25 V 0.166525 1.457527 26 V 0.166781 1.208814 27 V 0.194715 2.514338 28 V 0.324174 1.770257 29 V 0.391482 2.409910 30 V 0.482856 1.804268 31 V 0.518159 2.099196 32 V 0.533222 2.400963 33 V 0.545188 2.660751 34 V 0.580444 1.856017 35 V 0.604320 2.568093 36 V 0.622944 2.167973 37 V 0.668655 2.012115 38 V 0.729483 2.130154 39 V 0.809668 2.683040 40 V 0.827846 2.796736 41 V 0.832540 2.634027 42 V 0.868417 2.432631 43 V 0.898917 2.691944 44 V 0.960073 3.301676 45 V 1.007022 2.498171 46 V 1.034365 2.498159 47 V 1.057472 3.079495 48 V 1.059633 2.787431 49 V 1.153653 2.738153 50 V 1.213438 2.662251 51 V 1.287066 3.091264 52 V 1.393893 2.491823 53 V 1.441278 2.704951 54 V 1.454396 2.736827 55 V 1.518224 2.852360 56 V 1.571295 2.712094 57 V 1.685376 2.815787 58 V 1.716440 2.747238 59 V 1.861158 3.318927 60 V 1.911330 3.618439 61 V 1.937153 3.621092 62 V 1.979418 3.840504 63 V 1.993200 3.554401 64 V 2.064071 3.604918 65 V 2.142406 3.557262 66 V 2.187353 3.889438 67 V 2.242714 3.531723 68 V 2.267507 3.591262 69 V 2.377986 3.637125 70 V 2.420484 3.728361 71 V 2.522631 3.775863 72 V 2.551328 4.350509 73 V 2.689559 4.423515 74 V 2.715789 4.283896 75 V 2.728561 4.876735 76 V 2.868656 4.609085 77 V 2.904533 4.699992 78 V 3.102634 4.777108 79 V 3.911328 10.626522 80 V 4.029257 11.035376 81 V 4.145974 10.298830 82 V 4.293936 10.139475 83 V 4.337293 10.004327 Total kinetic energy from orbitals= 2.647884094926D+02 Exact polarizability: 40.131 0.000 37.495 0.077 0.000 22.090 Approx polarizability: 51.837 0.000 68.277 -0.489 0.000 30.556 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0011 -0.0002 0.0015 1.6174 5.3637 6.2581 Low frequencies --- 152.6181 509.6674 715.4944 Diagonal vibrational polarizability: 4.9484988 3.8899782 16.5778467 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 -- 152.6180 509.6674 715.4944 Red. masses -- 2.6202 4.5514 1.4441 Frc consts -- 0.0360 0.6966 0.4356 IR Inten -- 11.3019 0.1349 44.2181 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 8 0.01 0.02 -0.18 -0.01 -0.03 0.18 0.00 0.09 -0.02 5 1 0.25 0.00 0.54 0.00 -0.03 0.00 0.04 0.00 -0.01 6 1 0.03 0.00 0.21 0.03 0.01 0.58 -0.02 0.05 -0.69 7 1 0.03 0.00 0.21 -0.03 0.01 -0.58 -0.02 -0.05 -0.69 8 8 0.01 -0.02 -0.18 0.01 -0.03 -0.18 0.00 -0.09 -0.02 9 1 -0.55 0.00 0.37 0.00 0.13 0.00 0.06 0.00 -0.01 4 5 6 A A A Frequencies -- 724.7292 780.2698 885.4645 Red. masses -- 3.6427 1.2719 8.1836 Frc consts -- 1.1273 0.4562 3.7804 IR Inten -- 13.0468 0.2019 15.8725 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.05 0.00 0.01 0.00 0.00 -0.26 0.00 2 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 8 0.01 0.26 0.00 -0.01 0.00 0.01 0.28 -0.18 0.00 5 1 0.08 0.00 -0.04 0.00 -0.01 0.00 0.00 0.24 0.00 6 1 0.13 0.22 0.53 0.06 0.01 0.70 -0.20 0.34 0.16 7 1 0.13 -0.22 0.53 -0.06 0.01 -0.70 0.20 0.34 -0.16 8 8 0.01 -0.26 0.00 0.01 0.00 -0.01 -0.28 -0.18 0.00 9 1 0.34 0.00 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 7 8 9 A A A Frequencies -- 943.9600 1008.9151 1023.8428 Red. masses -- 3.4676 4.6313 5.4006 Frc consts -- 1.8205 2.7776 3.3355 IR Inten -- 90.8676 15.8305 15.8747 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 8 -0.02 -0.19 -0.04 0.19 0.05 0.00 -0.01 -0.17 -0.07 5 1 0.00 0.58 0.00 0.00 0.11 0.00 0.39 0.00 0.05 6 1 0.33 0.32 -0.10 0.50 0.16 0.01 -0.32 -0.08 -0.01 7 1 -0.33 0.32 0.10 -0.50 0.16 -0.01 -0.32 0.08 -0.01 8 8 0.02 -0.19 0.04 -0.19 0.05 0.00 -0.01 0.17 -0.07 9 1 0.00 0.18 0.00 0.00 0.38 0.00 0.49 0.00 0.08 10 11 12 A A A Frequencies -- 1121.0463 1167.2058 1205.5274 Red. masses -- 1.7688 1.5617 2.3232 Frc consts -- 1.3097 1.2535 1.9893 IR Inten -- 34.1601 14.4593 171.1795 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 8 0.08 -0.04 0.02 0.04 -0.03 -0.05 -0.17 -0.02 0.00 5 1 0.19 0.00 0.16 -0.59 0.00 -0.37 0.10 0.00 0.02 6 1 0.31 0.54 -0.03 0.13 0.20 -0.03 0.50 0.43 -0.04 7 1 0.31 -0.54 -0.03 0.13 -0.20 -0.03 0.50 -0.43 -0.04 8 8 0.08 0.04 0.02 0.04 0.03 -0.05 -0.17 0.02 0.00 9 1 -0.32 0.00 0.01 0.58 0.00 -0.09 0.05 0.00 0.05 13 14 15 A A A Frequencies -- 1220.6207 1315.5651 1466.7252 Red. masses -- 1.0788 1.2804 1.3628 Frc consts -- 0.9470 1.3057 1.7274 IR Inten -- 0.7432 2.4711 8.3140 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 8 -0.01 0.01 0.03 0.02 0.04 0.01 -0.05 0.02 0.00 5 1 0.00 0.76 0.00 0.00 -0.16 0.00 0.00 0.62 0.00 6 1 -0.06 -0.10 0.00 0.40 0.46 -0.04 0.12 0.17 -0.01 7 1 0.06 -0.10 0.00 -0.40 0.46 0.04 -0.12 0.17 0.01 8 8 0.01 0.01 -0.03 -0.02 0.04 -0.01 0.05 0.02 0.00 9 1 0.00 -0.63 0.00 0.00 -0.45 0.00 0.00 0.71 0.00 16 17 18 A A A Frequencies -- 1567.4275 1702.6837 2973.7643 Red. masses -- 1.1056 5.8154 1.0725 Frc consts -- 1.6003 9.9333 5.5879 IR Inten -- 7.2734 29.6363 125.8518 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 8 -0.01 -0.01 0.00 -0.03 0.04 0.01 0.00 0.00 0.00 5 1 0.45 0.00 0.54 0.07 0.00 0.03 -0.11 0.00 0.13 6 1 0.01 0.00 0.00 -0.52 -0.04 0.05 0.00 0.00 0.00 7 1 0.01 0.00 0.00 -0.52 0.04 0.05 0.00 0.00 0.00 8 8 -0.01 0.01 0.00 -0.03 -0.04 0.01 0.00 0.00 0.00 9 1 0.65 0.00 -0.27 0.04 0.00 0.00 -0.33 0.00 -0.92 19 20 21 A A A Frequencies -- 3115.3530 3300.8448 3326.2106 Red. masses -- 1.0976 1.0885 1.1130 Frc consts -- 6.2766 6.9878 7.2551 IR Inten -- 50.2907 1.4521 1.6060 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.72 0.00 -0.67 0.00 0.00 0.00 -0.01 0.00 0.01 6 1 0.01 0.00 0.00 -0.52 0.48 0.03 0.51 -0.48 -0.03 7 1 0.01 0.00 0.00 0.52 0.48 -0.03 0.51 0.48 -0.03 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.06 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - 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 8 and mass 15.99491 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 1 and mass 1.00783 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 201.60057 210.81881 397.24069 X -0.00001 0.99999 0.00426 Y 1.00000 0.00001 0.00000 Z 0.00000 -0.00426 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42963 0.41084 0.21804 Rotational constants (GHZ): 8.95206 8.56063 4.54319 Zero-point vibrational energy 180803.2 (Joules/Mol) 43.21300 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 219.58 733.30 1029.44 1042.72 1122.63 (Kelvin) 1273.98 1358.15 1451.60 1473.08 1612.93 1679.35 1734.48 1756.20 1892.80 2110.29 2255.18 2449.78 4278.58 4482.29 4749.17 4785.67 Zero-point correction= 0.068864 (Hartree/Particle) Thermal correction to Energy= 0.073114 Thermal correction to Enthalpy= 0.074059 Thermal correction to Gibbs Free Energy= 0.041836 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= -267.068643 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.880 14.242 67.818 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.338 Vibrational 44.103 8.280 4.740 Vibration 1 0.619 1.900 2.639 Vibration 2 0.865 1.229 0.634 Q Log10(Q) Ln(Q) Total Bot 0.571250D-19 -19.243174 -44.309045 Total V=0 0.270483D+13 12.432140 28.626060 Vib (Bot) 0.511220D-31 -31.291392 -72.051094 Vib (Bot) 1 0.132759D+01 0.123065 0.283367 Vib (Bot) 2 0.319694D+00 -0.495265 -1.140390 Vib (V=0) 0.242059D+01 0.383921 0.884011 Vib (V=0) 1 0.191863D+01 0.282991 0.651610 Vib (V=0) 2 0.109347D+01 0.038806 0.089354 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465129D+05 4.667574 10.747486 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004227 0.000000308 -0.000013252 2 6 -0.000004704 0.000004788 -0.000001993 3 6 -0.000004095 -0.000005078 -0.000000911 4 8 0.000007517 -0.000001274 0.000008126 5 1 0.000004812 0.000000092 -0.000002134 6 1 -0.000000489 -0.000000471 0.000000484 7 1 -0.000000435 0.000000488 0.000000643 8 8 0.000008455 0.000001283 0.000008792 9 1 -0.000006834 -0.000000137 0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013252 RMS 0.000004856 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006076 RMS 0.000003103 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 --- 0.00281 0.01130 0.02190 0.03492 0.08372 Eigenvalues --- 0.09254 0.10351 0.10680 0.11507 0.12082 Eigenvalues --- 0.20763 0.26509 0.26676 0.29227 0.32175 Eigenvalues --- 0.34982 0.37904 0.38482 0.38965 0.42465 Eigenvalues --- 0.58841 Angle between quadratic step and forces= 72.59 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005656 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 2.69850 0.00000 0.00000 0.00000 0.00000 2.69849 R2 2.06618 0.00001 0.00000 0.00002 0.00002 2.06620 R3 2.69850 0.00000 0.00000 0.00000 0.00000 2.69849 R4 2.08616 0.00000 0.00000 -0.00001 -0.00001 2.08616 R5 2.51354 0.00001 0.00000 0.00001 0.00001 2.51355 R6 2.03788 0.00000 0.00000 0.00000 0.00000 2.03787 R7 2.62559 0.00001 0.00000 0.00001 0.00001 2.62560 R8 2.62559 0.00000 0.00000 0.00001 0.00001 2.62560 R9 2.03787 0.00000 0.00000 0.00000 0.00000 2.03787 A1 1.91592 0.00000 0.00000 0.00002 0.00002 1.91594 A2 1.87469 0.00001 0.00000 0.00003 0.00003 1.87472 A3 1.91023 -0.00001 0.00000 -0.00004 -0.00004 1.91019 A4 1.91592 0.00000 0.00000 0.00002 0.00002 1.91594 A5 1.93582 0.00000 0.00000 0.00001 0.00001 1.93583 A6 1.91023 -0.00001 0.00000 -0.00004 -0.00004 1.91019 A7 2.31359 0.00000 0.00000 0.00000 0.00000 2.31358 A8 1.92805 0.00000 0.00000 0.00001 0.00001 1.92806 A9 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A10 1.92805 0.00000 0.00000 0.00001 0.00001 1.92806 A11 2.31359 0.00000 0.00000 -0.00001 -0.00001 2.31358 A12 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A13 1.81619 0.00000 0.00000 0.00002 0.00002 1.81621 A14 1.81619 0.00000 0.00000 0.00002 0.00002 1.81621 D1 -2.39976 0.00000 0.00000 0.00014 0.00014 -2.39962 D2 -0.31742 0.00000 0.00000 0.00019 0.00019 -0.31723 D3 1.75493 0.00000 0.00000 0.00014 0.00014 1.75507 D4 0.31742 0.00000 0.00000 -0.00020 -0.00020 0.31723 D5 2.39976 0.00000 0.00000 -0.00014 -0.00014 2.39962 D6 -1.75493 0.00000 0.00000 -0.00014 -0.00014 -1.75507 D7 3.09276 0.00000 0.00000 0.00005 0.00005 3.09281 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D10 -3.09276 0.00000 0.00000 -0.00005 -0.00005 -3.09281 D11 -0.19851 0.00000 0.00000 0.00013 0.00013 -0.19838 D12 2.98342 0.00000 0.00000 0.00009 0.00009 2.98351 D13 0.19850 0.00000 0.00000 -0.00012 -0.00012 0.19838 D14 -2.98342 0.00000 0.00000 -0.00008 -0.00008 -2.98351 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000191 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-1.296597D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.428 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0934 -DE/DX = 0.0 ! ! R3 R(1,8) 1.428 -DE/DX = 0.0 ! ! R4 R(1,9) 1.104 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3301 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0784 -DE/DX = 0.0 ! ! R7 R(2,8) 1.3894 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3894 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0784 -DE/DX = 0.0 ! ! A1 A(4,1,5) 109.7742 -DE/DX = 0.0 ! ! A2 A(4,1,8) 107.4117 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.4481 -DE/DX = 0.0 ! ! A4 A(5,1,8) 109.7742 -DE/DX = 0.0 ! ! A5 A(5,1,9) 110.9143 -DE/DX = 0.0 ! ! A6 A(8,1,9) 109.448 -DE/DX = 0.0 ! ! A7 A(3,2,6) 132.5587 -DE/DX = 0.0 ! ! A8 A(3,2,8) 110.4694 -DE/DX = 0.0 ! ! A9 A(6,2,8) 116.919 -DE/DX = 0.0 ! ! A10 A(2,3,4) 110.4694 -DE/DX = 0.0 ! ! A11 A(2,3,7) 132.5588 -DE/DX = 0.0 ! ! A12 A(4,3,7) 116.919 -DE/DX = 0.0 ! ! A13 A(1,4,3) 104.0601 -DE/DX = 0.0 ! ! A14 A(1,8,2) 104.06 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -137.496 -DE/DX = 0.0 ! ! D2 D(8,1,4,3) -18.1868 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) 100.55 -DE/DX = 0.0 ! ! D4 D(4,1,8,2) 18.1871 -DE/DX = 0.0 ! ! D5 D(5,1,8,2) 137.4963 -DE/DX = 0.0 ! ! D6 D(9,1,8,2) -100.5498 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 177.2023 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) -0.0001 -DE/DX = 0.0 ! ! D9 D(8,2,3,4) 0.0005 -DE/DX = 0.0 ! ! D10 D(8,2,3,7) -177.2019 -DE/DX = 0.0 ! ! D11 D(3,2,8,1) -11.3739 -DE/DX = 0.0 ! ! D12 D(6,2,8,1) 170.9374 -DE/DX = 0.0 ! ! D13 D(2,3,4,1) 11.3732 -DE/DX = 0.0 ! ! D14 D(7,3,4,1) -170.9376 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RB3LYP|6-31G(d)|C3H4O2|CYP15|22-Ja n-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||Title Card Required||0,1|C,1.1413910715,-0.0000987594,0.2191 218331|C,-0.973672229,0.6651395398,0.0866602025|C,-0.9737819573,-0.664 9691511,0.0865557127|O,0.3249603195,-1.1509539483,-0.000219243|H,1.977 6383298,-0.0001154115,-0.4852658916|H,-1.7678159338,1.3945729754,0.100 8993202|H,-1.7680455359,-1.394274214,0.100681982|O,0.3251487151,1.1509 235102,-0.0000488163|H,1.5043302202,-0.000204541,1.2617059004||Version =EM64W-G09RevD.01|State=1-A|HF=-267.1104792|RMSD=5.194e-009|RMSF=4.856 e-006|ZeroPoint=0.0688643|Thermal=0.0731144|Dipole=-0.2388852,0.000007 3,0.1446814|DipoleDeriv=1.0324674,-0.0000519,0.1523788,-0.0000563,0.53 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10132,0.02577202,-0.00000731,0.06338841,-0.05792924,0.00002166,-0.2750 7789,-0.00104633,-0.00173264,-0.00084684,-0.00104482,0.00173252,-0.000 84727,-0.00582662,-0.01281860,0.00430882,-0.00505186,0.00000231,-0.019 34681,-0.00010394,0.00005236,-0.00029254,-0.00010403,-0.00005225,-0.00 029263,-0.00582038,0.01281739,0.00431445,0.07692721,-0.00002276,0.2880 8071||0.00000423,-0.00000031,0.00001325,0.00000470,-0.00000479,0.00000 199,0.00000410,0.00000508,0.00000091,-0.00000752,0.00000127,-0.0000081 3,-0.00000481,-0.00000009,0.00000213,0.00000049,0.00000047,-0.00000048 ,0.00000044,-0.00000049,-0.00000064,-0.00000845,-0.00000128,-0.0000087 9,0.00000683,0.00000014,-0.00000025|||@ A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 0 hours 1 minutes 12.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 16:13:32 2018.