Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4116. 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 16-Dec-2017 ****************************************** %chk=H:\Y3\TS\Exercise 2\Reactants\dioxole_B3LYP.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 -1.15116 0. 0.00003 C 0.98774 -0.6643 0.00003 C 0.98774 0.6643 0.00002 H -1.77942 -0.00002 0.90191 H 1.78166 -1.39395 0.00005 H 1.78166 1.39395 0.00005 H -1.77958 0.00002 -0.90173 O -0.30939 1.15694 -0.00003 O -0.30939 -1.15694 -0.00007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0991 estimate D2E/DX2 ! ! R2 R(1,7) 1.0991 estimate D2E/DX2 ! ! R3 R(1,8) 1.4308 estimate D2E/DX2 ! ! R4 R(1,9) 1.4308 estimate D2E/DX2 ! ! R5 R(2,3) 1.3286 estimate D2E/DX2 ! ! R6 R(2,5) 1.0783 estimate D2E/DX2 ! ! R7 R(2,9) 1.3875 estimate D2E/DX2 ! ! R8 R(3,6) 1.0783 estimate D2E/DX2 ! ! R9 R(3,8) 1.3875 estimate D2E/DX2 ! ! A1 A(4,1,7) 110.2665 estimate D2E/DX2 ! ! A2 A(4,1,8) 109.6538 estimate D2E/DX2 ! ! A3 A(4,1,9) 109.6533 estimate D2E/DX2 ! ! A4 A(7,1,8) 109.6534 estimate D2E/DX2 ! ! A5 A(7,1,9) 109.6537 estimate D2E/DX2 ! ! A6 A(8,1,9) 107.9224 estimate D2E/DX2 ! ! A7 A(3,2,5) 132.5845 estimate D2E/DX2 ! ! A8 A(3,2,9) 110.7964 estimate D2E/DX2 ! ! A9 A(5,2,9) 116.6191 estimate D2E/DX2 ! ! A10 A(2,3,6) 132.5845 estimate D2E/DX2 ! ! A11 A(2,3,8) 110.7963 estimate D2E/DX2 ! ! A12 A(6,3,8) 116.6192 estimate D2E/DX2 ! ! A13 A(1,8,3) 105.2425 estimate D2E/DX2 ! ! A14 A(1,9,2) 105.2424 estimate D2E/DX2 ! ! D1 D(4,1,8,3) 119.3893 estimate D2E/DX2 ! ! D2 D(7,1,8,3) -119.4048 estimate D2E/DX2 ! ! D3 D(9,1,8,3) -0.0076 estimate D2E/DX2 ! ! D4 D(4,1,9,2) -119.3882 estimate D2E/DX2 ! ! D5 D(7,1,9,2) 119.4059 estimate D2E/DX2 ! ! D6 D(8,1,9,2) 0.009 estimate D2E/DX2 ! ! D7 D(5,2,3,6) -0.001 estimate D2E/DX2 ! ! D8 D(5,2,3,8) 179.9993 estimate D2E/DX2 ! ! D9 D(9,2,3,6) -179.9979 estimate D2E/DX2 ! ! D10 D(9,2,3,8) 0.0024 estimate D2E/DX2 ! ! D11 D(3,2,9,1) -0.0071 estimate D2E/DX2 ! ! D12 D(5,2,9,1) 179.9955 estimate D2E/DX2 ! ! D13 D(2,3,8,1) 0.0034 estimate D2E/DX2 ! ! D14 D(6,3,8,1) -179.9964 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 47 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.151157 0.000000 0.000031 2 6 0 0.987742 -0.664302 0.000028 3 6 0 0.987742 0.664303 0.000021 4 1 0 -1.779415 -0.000021 0.901913 5 1 0 1.781656 -1.393947 0.000050 6 1 0 1.781655 1.393948 0.000049 7 1 0 -1.779582 0.000020 -0.901729 8 8 0 -0.309392 1.156942 -0.000027 9 8 0 -0.309392 -1.156943 -0.000069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.239684 0.000000 3 C 2.239685 1.328605 0.000000 4 H 1.099136 2.985268 2.985279 0.000000 5 H 3.247227 1.078277 2.206058 3.929073 0.000000 6 H 3.247226 2.206058 1.078276 3.929087 2.787895 7 H 1.099131 2.985393 2.985382 1.803642 3.929219 8 O 1.430763 2.235953 1.387534 2.076783 3.298411 9 O 1.430764 1.387534 2.235955 2.076778 2.104436 6 7 8 9 6 H 0.000000 7 H 3.929204 0.000000 8 O 2.104436 2.076775 0.000000 9 O 3.298412 2.076779 2.313885 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.151157 -0.000004 0.000031 2 6 0 -0.987740 0.664305 0.000028 3 6 0 -0.987744 -0.664300 0.000021 4 1 0 1.779415 0.000015 0.901913 5 1 0 -1.781651 1.393953 0.000050 6 1 0 -1.781659 -1.393942 0.000049 7 1 0 1.779582 -0.000026 -0.901729 8 8 0 0.309388 -1.156943 -0.000027 9 8 0 0.309396 1.156942 -0.000069 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975654 8.5706961 4.4927755 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.175371664861 -0.000007121871 0.000058830158 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 2.175371664861 -0.000007121871 0.000058830158 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 2.175371664861 -0.000007121871 0.000058830158 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.175371664861 -0.000007121871 0.000058830158 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.866557618574 1.255354775591 0.000053160980 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 -1.866557618574 1.255354775591 0.000053160980 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 -1.866557618574 1.255354775591 0.000053160980 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.866557618574 1.255354775591 0.000053160980 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.866565723473 -1.255344813178 0.000039932897 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 -1.866565723473 -1.255344813178 0.000039932897 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 -1.866565723473 -1.255344813178 0.000039932897 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.866565723473 -1.255344813178 0.000039932897 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 3.362607225778 0.000028729811 1.704368814337 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 3.362607225778 0.000028729811 1.704368814337 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -3.366833200572 2.634188842933 0.000094734955 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -3.366833200572 2.634188842933 0.000094734955 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -3.366848317862 -2.634169194287 0.000092845229 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -3.366848317862 -2.634169194287 0.000092845229 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 3.362922809792 -0.000048749980 -1.704020607433 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 3.362922809792 -0.000048749980 -1.704020607433 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 0.584659288919 -2.186305518468 -0.000050773957 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 0.584659288919 -2.186305518468 -0.000050773957 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 0.584659288919 -2.186305518468 -0.000050773957 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 0.584659288919 -2.186305518468 -0.000050773957 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 0.584673404329 2.186303434502 -0.000130142455 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 0.584673404329 2.186303434502 -0.000130142455 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 0.584673404329 2.186303434502 -0.000130142455 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 0.584673404329 2.186303434502 -0.000130142455 0.8000000000D+00 0.1000000000D+01 There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3464162077 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 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) = -267.110218579 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0088 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17672 -19.17672 -10.29318 -10.23437 -10.23346 Alpha occ. eigenvalues -- -1.10763 -1.01373 -0.77024 -0.64968 -0.61470 Alpha occ. eigenvalues -- -0.53874 -0.50186 -0.45166 -0.44338 -0.38921 Alpha occ. eigenvalues -- -0.35747 -0.35381 -0.34747 -0.19198 Alpha virt. eigenvalues -- 0.04242 0.11206 0.11862 0.12951 0.14385 Alpha virt. eigenvalues -- 0.16597 0.16702 0.19003 0.32781 0.39142 Alpha virt. eigenvalues -- 0.48386 0.51811 0.52615 0.54661 0.58589 Alpha virt. eigenvalues -- 0.60587 0.62259 0.67071 0.73050 0.81340 Alpha virt. eigenvalues -- 0.81347 0.82909 0.86855 0.89962 0.97004 Alpha virt. eigenvalues -- 1.00043 1.03208 1.05836 1.06479 1.13706 Alpha virt. eigenvalues -- 1.21242 1.34427 1.38943 1.40198 1.45634 Alpha virt. eigenvalues -- 1.51159 1.57588 1.69490 1.70470 1.89268 Alpha virt. eigenvalues -- 1.90805 1.93534 1.97313 1.98175 2.04103 Alpha virt. eigenvalues -- 2.18563 2.20268 2.21277 2.21968 2.36803 Alpha virt. eigenvalues -- 2.42629 2.54794 2.55006 2.67393 2.73093 Alpha virt. eigenvalues -- 2.73604 2.85794 2.90601 3.10439 3.92834 Alpha virt. eigenvalues -- 4.01696 4.14809 4.29424 4.34226 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17672 -19.17672 -10.29318 -10.23437 -10.23346 1 1 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 2 2S 0.00000 0.00035 0.04858 -0.00047 0.00000 3 2PX 0.00000 -0.00028 -0.00103 -0.00018 0.00000 4 2PY -0.00042 0.00000 0.00000 0.00000 -0.00003 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00002 -0.00279 -0.01331 0.00274 0.00000 7 3PX 0.00001 0.00082 0.00030 -0.00180 0.00000 8 3PY 0.00121 -0.00001 0.00000 0.00000 -0.00042 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00018 -0.00871 0.00030 0.00000 11 4YY 0.00000 0.00039 -0.00872 0.00005 0.00000 12 4ZZ 0.00000 0.00003 -0.00881 -0.00014 0.00000 13 4XY 0.00020 0.00000 0.00000 0.00000 -0.00004 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00001 -0.00001 -0.00009 0.70180 0.70215 17 2S -0.00018 0.00023 -0.00033 0.03424 0.03498 18 2PX -0.00030 0.00020 0.00005 0.00077 0.00079 19 2PY -0.00008 0.00014 0.00016 0.00045 -0.00009 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00180 -0.00122 0.00051 -0.00463 -0.01152 22 3PX 0.00166 -0.00045 0.00113 -0.00008 0.00015 23 3PY 0.00013 -0.00053 -0.00081 -0.00019 0.00287 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00012 0.00004 0.00018 -0.00652 -0.00616 26 4YY -0.00014 -0.00002 -0.00001 -0.00659 -0.00628 27 4ZZ -0.00004 -0.00002 -0.00013 -0.00698 -0.00680 28 4XY -0.00004 0.00011 -0.00002 0.00002 -0.00003 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00001 -0.00001 -0.00009 0.70181 -0.70214 32 2S 0.00018 0.00023 -0.00033 0.03424 -0.03498 33 2PX 0.00030 0.00019 0.00005 0.00077 -0.00079 34 2PY -0.00008 -0.00014 -0.00016 -0.00045 -0.00009 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00182 -0.00119 0.00051 -0.00463 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2PX -0.00357 -0.00009 -0.00155 0.00000 0.00000 57 2PY -0.00016 -0.00003 -0.00111 0.00000 0.00000 58 2PZ 0.00000 -0.00013 -0.00396 0.00000 0.00000 59 3S -0.01452 -0.00176 -0.00309 -0.04038 0.44778 60 3PX -0.00941 -0.00169 -0.00440 0.00000 0.00000 61 3PY -0.00042 -0.00056 -0.00339 0.00000 0.00000 62 3PZ 0.00000 -0.00337 -0.01698 0.00000 0.00000 63 4XX 0.00040 0.00005 0.00033 -0.00060 0.00178 64 4YY 0.00014 0.00000 -0.00025 -0.00043 -0.00420 65 4ZZ 0.00013 0.00000 0.00005 -0.00038 -0.00581 66 4XY 0.00007 0.00002 -0.00003 0.00000 0.00000 67 4XZ 0.00000 0.00005 0.00017 0.00000 0.00000 68 4YZ 0.00000 0.00001 -0.00007 0.00000 0.00000 69 9 O 1S 0.00000 0.00000 0.00004 0.00000 0.00000 70 2S 0.00003 -0.00005 -0.00071 0.00000 0.00000 71 2PX 0.00011 -0.00009 -0.00155 0.00000 0.00000 72 2PY 0.00016 -0.00003 -0.00111 0.00000 -0.00001 73 2PZ 0.00000 -0.00013 -0.00396 0.00000 0.00000 74 3S 0.00004 -0.00176 -0.00309 -0.00001 0.00035 75 3PX 0.00090 -0.00169 -0.00440 0.00000 0.00000 76 3PY 0.00140 -0.00056 -0.00339 0.00002 -0.00055 77 3PZ 0.00000 -0.00337 -0.01698 0.00000 0.00000 78 4XX -0.00001 0.00005 0.00033 0.00000 0.00000 79 4YY 0.00003 0.00000 -0.00025 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00005 0.00000 0.00000 81 4XY 0.00000 0.00002 -0.00003 0.00000 0.00000 82 4XZ 0.00000 0.00005 0.00017 0.00000 0.00000 83 4YZ 0.00000 0.00001 -0.00007 0.00000 0.00000 56 57 58 59 60 56 2PX 0.53785 57 2PY 0.00000 0.65997 58 2PZ 0.00000 0.00000 0.83129 59 3S 0.00000 0.00000 0.00000 0.72531 60 3PX 0.13901 0.00000 0.00000 0.00000 0.14536 61 3PY 0.00000 0.21067 0.00000 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.29908 0.00000 0.00000 63 4XX 0.00000 0.00000 0.00000 0.00158 0.00000 64 4YY 0.00000 0.00000 0.00000 -0.01161 0.00000 65 4ZZ 0.00000 0.00000 0.00000 -0.00751 0.00000 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 70 2S 0.00000 -0.00001 0.00000 0.00035 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 72 2PY 0.00000 -0.00008 0.00000 -0.00108 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 -0.00108 0.00000 0.00601 0.00000 75 3PX -0.00001 0.00000 0.00000 0.00000 0.00023 76 3PY 0.00000 -0.00603 0.00000 -0.00520 0.00000 77 3PZ 0.00000 0.00000 0.00038 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 79 4YY 0.00000 0.00001 0.00000 -0.00027 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 3PY 0.26882 62 3PZ 0.00000 0.43289 63 4XX 0.00000 0.00000 0.00096 64 4YY 0.00000 0.00000 -0.00013 0.00297 65 4ZZ 0.00000 0.00000 0.00003 -0.00009 0.00056 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00002 0.00000 0.00000 0.00000 0.00000 70 2S -0.00055 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY -0.00603 0.00000 0.00000 0.00001 0.00000 73 2PZ 0.00000 0.00038 0.00000 0.00000 0.00000 74 3S -0.00520 0.00000 -0.00001 -0.00027 0.00001 75 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 3PY -0.02492 0.00000 -0.00014 0.00002 0.00003 77 3PZ 0.00000 0.00362 0.00000 0.00000 0.00000 78 4XX -0.00014 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00002 0.00000 0.00000 0.00003 0.00000 80 4ZZ 0.00003 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 66 67 68 69 70 66 4XY 0.00166 67 4XZ 0.00000 0.00057 68 4YZ 0.00000 0.00000 0.00149 69 9 O 1S 0.00000 0.00000 0.00000 2.07541 70 2S 0.00000 0.00000 0.00000 -0.04166 0.50624 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 0.00000 0.00000 -0.04038 0.44778 75 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 76 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00060 0.00178 79 4YY 0.00000 0.00000 0.00000 -0.00043 -0.00420 80 4ZZ 0.00000 0.00000 0.00000 -0.00038 -0.00581 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.53785 72 2PY 0.00000 0.65997 73 2PZ 0.00000 0.00000 0.83129 74 3S 0.00000 0.00000 0.00000 0.72531 75 3PX 0.13901 0.00000 0.00000 0.00000 0.14537 76 3PY 0.00000 0.21067 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.29908 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00158 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01161 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00751 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.26882 77 3PZ 0.00000 0.43289 78 4XX 0.00000 0.00000 0.00096 79 4YY 0.00000 0.00000 -0.00013 0.00297 80 4ZZ 0.00000 0.00000 0.00003 -0.00009 0.00056 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 81 4XY 0.00166 82 4XZ 0.00000 0.00057 83 4YZ 0.00000 0.00000 0.00149 Gross orbital populations: 1 1 1 C 1S 1.99192 2 2S 0.71028 3 2PX 0.66454 4 2PY 0.52890 5 2PZ 0.78820 6 3S 0.45776 7 3PX 0.17376 8 3PY 0.09750 9 3PZ 0.30554 10 4XX 0.00400 11 4YY 0.00326 12 4ZZ 0.00679 13 4XY 0.02538 14 4XZ 0.02358 15 4YZ 0.01033 16 2 C 1S 1.99164 17 2S 0.70734 18 2PX 0.62356 19 2PY 0.77073 20 2PZ 0.64676 21 3S 0.44673 22 3PX 0.11215 23 3PY 0.16160 24 3PZ 0.44323 25 4XX 0.01375 26 4YY 0.00876 27 4ZZ -0.02655 28 4XY 0.02049 29 4XZ 0.00906 30 4YZ 0.00919 31 3 C 1S 1.99164 32 2S 0.70734 33 2PX 0.62357 34 2PY 0.77073 35 2PZ 0.64676 36 3S 0.44673 37 3PX 0.11215 38 3PY 0.16160 39 3PZ 0.44323 40 4XX 0.01375 41 4YY 0.00876 42 4ZZ -0.02655 43 4XY 0.02049 44 4XZ 0.00906 45 4YZ 0.00919 46 4 H 1S 0.54037 47 2S 0.31284 48 5 H 1S 0.52711 49 2S 0.30798 50 6 H 1S 0.52711 51 2S 0.30798 52 7 H 1S 0.54037 53 2S 0.31283 54 8 O 1S 1.99237 55 2S 0.90166 56 2PX 0.81652 57 2PY 0.95715 58 2PZ 1.13825 59 3S 1.00015 60 3PX 0.40190 61 3PY 0.56071 62 3PZ 0.69321 63 4XX 0.01052 64 4YY 0.00015 65 4ZZ -0.01463 66 4XY 0.01100 67 4XZ 0.00467 68 4YZ 0.00377 69 9 O 1S 1.99237 70 2S 0.90166 71 2PX 0.81652 72 2PY 0.95715 73 2PZ 1.13825 74 3S 1.00015 75 3PX 0.40190 76 3PY 0.56071 77 3PZ 0.69321 78 4XX 0.01052 79 4YY 0.00015 80 4ZZ -0.01463 81 4XY 0.01100 82 4XZ 0.00467 83 4YZ 0.00377 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.648234 -0.059905 -0.059905 0.362020 0.006326 0.006326 2 C -0.059905 4.815482 0.635541 0.005254 0.372818 -0.041709 3 C -0.059905 0.635541 4.815481 0.005255 -0.041709 0.372818 4 H 0.362020 0.005254 0.005255 0.638936 -0.000162 -0.000162 5 H 0.006326 0.372818 -0.041709 -0.000162 0.529375 0.000813 6 H 0.006326 -0.041709 0.372818 -0.000162 0.000813 0.529375 7 H 0.362029 0.005254 0.005252 -0.072934 -0.000162 -0.000162 8 O 0.263302 -0.044222 0.249931 -0.042497 0.002725 -0.034933 9 O 0.263301 0.249931 -0.044222 -0.042496 -0.034933 0.002725 7 8 9 1 C 0.362029 0.263302 0.263301 2 C 0.005254 -0.044222 0.249931 3 C 0.005252 0.249931 -0.044222 4 H -0.072934 -0.042497 -0.042496 5 H -0.000162 0.002725 -0.034933 6 H -0.000162 -0.034933 0.002725 7 H 0.638896 -0.042486 -0.042486 8 O -0.042486 8.165641 -0.040067 9 O -0.042486 -0.040067 8.165642 Mulliken charges: 1 1 C 0.208271 2 C 0.061558 3 C 0.061558 4 H 0.146786 5 H 0.164909 6 H 0.164909 7 H 0.146798 8 O -0.477395 9 O -0.477395 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.501856 2 C 0.226467 3 C 0.226468 8 O -0.477395 9 O -0.477395 Electronic spatial extent (au): = 298.1006 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5849 Y= 0.0000 Z= 0.0002 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1249 YY= -30.9154 ZZ= -29.4399 XY= 0.0000 XZ= -0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7018 YY= -3.0886 ZZ= -1.6132 XY= 0.0000 XZ= -0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5826 YYY= 0.0000 ZZZ= -0.0005 XYY= -6.3305 XXY= 0.0000 XXZ= -0.0002 XZZ= 3.4844 YZZ= 0.0000 YYZ= 0.0002 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5161 YYYY= -155.9861 ZZZZ= -33.6552 XXXY= 0.0001 XXXZ= -0.0009 YYYX= -0.0001 YYYZ= 0.0007 ZZZX= 0.0008 ZZZY= 0.0007 XXYY= -47.2365 XXZZ= -36.6947 YYZZ= -32.2130 XXYZ= 0.0002 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 1.773464162077D+02 E-N=-9.797044487960D+02 KE= 2.647843027673D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176725 29.026823 2 O -19.176721 29.026993 3 O -10.293185 15.888617 4 O -10.234368 15.873613 5 O -10.233458 15.887531 6 O -1.107626 2.295343 7 O -1.013733 2.786318 8 O -0.770242 1.766520 9 O -0.649676 1.924988 10 O -0.614697 1.770097 11 O -0.538740 1.341623 12 O -0.501862 1.253865 13 O -0.451662 1.616609 14 O -0.443383 1.787945 15 O -0.389207 2.026126 16 O -0.357475 2.535427 17 O -0.353814 1.352005 18 O -0.347466 2.236401 19 O -0.191976 1.995307 20 V 0.042420 1.664942 21 V 0.112055 1.840112 22 V 0.118616 1.008537 23 V 0.129508 1.348491 24 V 0.143845 1.909544 25 V 0.165973 1.422627 26 V 0.167023 1.107919 27 V 0.190025 2.555741 28 V 0.327814 1.716754 29 V 0.391418 2.440654 30 V 0.483862 1.792966 31 V 0.518110 1.930682 32 V 0.526154 2.582178 33 V 0.546607 2.673577 34 V 0.585893 1.861140 35 V 0.605873 2.605333 36 V 0.622588 2.152747 37 V 0.670709 2.040771 38 V 0.730504 2.069402 39 V 0.813401 2.645500 40 V 0.813471 2.559200 41 V 0.829085 2.799638 42 V 0.868554 2.450710 43 V 0.899616 2.675313 44 V 0.970041 3.538364 45 V 1.000430 2.407199 46 V 1.032084 2.468143 47 V 1.058355 2.711873 48 V 1.064792 3.192333 49 V 1.137059 2.683805 50 V 1.212422 2.708584 51 V 1.344266 3.220580 52 V 1.389425 2.541242 53 V 1.401978 2.492497 54 V 1.456337 2.705912 55 V 1.511591 2.854724 56 V 1.575882 2.707607 57 V 1.694896 2.857715 58 V 1.704696 2.715775 59 V 1.892675 3.538125 60 V 1.908050 3.769518 61 V 1.935336 3.487323 62 V 1.973127 3.349173 63 V 1.981748 3.725526 64 V 2.041029 3.725974 65 V 2.185631 3.700327 66 V 2.202678 3.900803 67 V 2.212771 3.449347 68 V 2.219678 3.422864 69 V 2.368027 3.618268 70 V 2.426289 3.728117 71 V 2.547941 4.371581 72 V 2.550061 3.799375 73 V 2.673932 4.398905 74 V 2.730932 4.887177 75 V 2.736037 4.359412 76 V 2.857942 4.565460 77 V 2.906011 4.700552 78 V 3.104389 4.803466 79 V 3.928343 10.624480 80 V 4.016960 11.007300 81 V 4.148087 10.351246 82 V 4.294239 10.115828 83 V 4.342262 10.010250 Total kinetic energy from orbitals= 2.647843027673D+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 -0.000696965 -0.000000349 0.000000038 2 6 0.000101884 -0.000017852 -0.000002645 3 6 0.000101445 0.000016906 0.000003098 4 1 0.000050223 0.000000766 0.000032842 5 1 0.000017522 0.000048470 -0.000000280 6 1 0.000017904 -0.000048120 0.000000359 7 1 0.000050181 -0.000000649 -0.000032354 8 8 0.000178637 -0.000164433 -0.000002013 9 8 0.000179170 0.000165262 0.000000955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000696965 RMS 0.000153705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000369761 RMS 0.000103179 Search for a local minimum. Step number 1 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01395 0.02272 0.02572 0.02826 0.07460 Eigenvalues --- 0.09952 0.11782 0.12126 0.16000 0.16000 Eigenvalues --- 0.22529 0.23434 0.33778 0.33778 0.36203 Eigenvalues --- 0.36203 0.38161 0.39637 0.45312 0.47225 Eigenvalues --- 0.57067 RFO step: Lambda=-1.70026995D-06 EMin= 1.39512963D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00050941 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07707 0.00000 0.00000 -0.00001 -0.00001 2.07706 R2 2.07706 0.00000 0.00000 -0.00001 -0.00001 2.07705 R3 2.70375 0.00013 0.00000 0.00037 0.00037 2.70412 R4 2.70375 0.00013 0.00000 0.00037 0.00037 2.70412 R5 2.51070 -0.00014 0.00000 -0.00028 -0.00028 2.51042 R6 2.03765 -0.00002 0.00000 -0.00005 -0.00005 2.03759 R7 2.62206 0.00007 0.00000 0.00013 0.00013 2.62219 R8 2.03765 -0.00002 0.00000 -0.00005 -0.00005 2.03759 R9 2.62206 0.00007 0.00000 0.00013 0.00013 2.62219 A1 1.92451 0.00005 0.00000 0.00085 0.00085 1.92536 A2 1.91382 0.00008 0.00000 0.00016 0.00016 1.91398 A3 1.91381 0.00008 0.00000 0.00017 0.00017 1.91398 A4 1.91381 0.00008 0.00000 0.00017 0.00017 1.91398 A5 1.91382 0.00008 0.00000 0.00016 0.00016 1.91398 A6 1.88360 -0.00037 0.00000 -0.00155 -0.00155 1.88205 A7 2.31404 -0.00002 0.00000 -0.00013 -0.00013 2.31391 A8 1.93376 -0.00006 0.00000 -0.00035 -0.00035 1.93342 A9 2.03539 0.00008 0.00000 0.00048 0.00048 2.03586 A10 2.31404 -0.00002 0.00000 -0.00013 -0.00013 2.31391 A11 1.93376 -0.00006 0.00000 -0.00034 -0.00034 1.93342 A12 2.03539 0.00008 0.00000 0.00047 0.00047 2.03586 A13 1.83683 0.00024 0.00000 0.00112 0.00112 1.83795 A14 1.83683 0.00024 0.00000 0.00112 0.00112 1.83795 D1 2.08374 -0.00008 0.00000 -0.00066 -0.00066 2.08308 D2 -2.08401 0.00008 0.00000 0.00060 0.00060 -2.08341 D3 -0.00013 0.00000 0.00000 -0.00003 -0.00003 -0.00017 D4 -2.08372 0.00008 0.00000 0.00063 0.00063 -2.08309 D5 2.08403 -0.00008 0.00000 -0.00063 -0.00063 2.08340 D6 0.00016 0.00000 0.00000 0.00000 0.00000 0.00015 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14155 D9 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D10 0.00004 0.00000 0.00000 -0.00007 -0.00007 -0.00003 D11 -0.00012 0.00000 0.00000 0.00004 0.00004 -0.00008 D12 3.14151 0.00000 0.00000 0.00001 0.00001 3.14152 D13 0.00006 0.00000 0.00000 0.00006 0.00006 0.00012 D14 -3.14153 0.00000 0.00000 0.00003 0.00003 -3.14150 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.001668 0.001800 YES RMS Displacement 0.000509 0.001200 YES Predicted change in Energy=-8.500280D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0991 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0991 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4308 -DE/DX = 0.0001 ! ! R4 R(1,9) 1.4308 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.3286 -DE/DX = -0.0001 ! ! R6 R(2,5) 1.0783 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3875 -DE/DX = 0.0001 ! ! R8 R(3,6) 1.0783 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3875 -DE/DX = 0.0001 ! ! A1 A(4,1,7) 110.2665 -DE/DX = 0.0001 ! ! A2 A(4,1,8) 109.6538 -DE/DX = 0.0001 ! ! A3 A(4,1,9) 109.6533 -DE/DX = 0.0001 ! ! A4 A(7,1,8) 109.6534 -DE/DX = 0.0001 ! ! A5 A(7,1,9) 109.6537 -DE/DX = 0.0001 ! ! A6 A(8,1,9) 107.9224 -DE/DX = -0.0004 ! ! A7 A(3,2,5) 132.5845 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.7964 -DE/DX = -0.0001 ! ! A9 A(5,2,9) 116.6191 -DE/DX = 0.0001 ! ! A10 A(2,3,6) 132.5845 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.7963 -DE/DX = -0.0001 ! ! A12 A(6,3,8) 116.6192 -DE/DX = 0.0001 ! ! A13 A(1,8,3) 105.2425 -DE/DX = 0.0002 ! ! A14 A(1,9,2) 105.2424 -DE/DX = 0.0002 ! ! D1 D(4,1,8,3) 119.3893 -DE/DX = -0.0001 ! ! D2 D(7,1,8,3) -119.4048 -DE/DX = 0.0001 ! ! D3 D(9,1,8,3) -0.0076 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -119.3882 -DE/DX = 0.0001 ! ! D5 D(7,1,9,2) 119.4059 -DE/DX = -0.0001 ! ! D6 D(8,1,9,2) 0.009 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.001 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 179.9993 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) -179.9979 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 0.0024 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) -0.0071 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) 179.9955 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) 0.0034 -DE/DX = 0.0 ! ! D14 D(6,3,8,1) -179.9964 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.151157 0.000000 0.000031 2 6 0 0.987742 -0.664302 0.000028 3 6 0 0.987742 0.664303 0.000021 4 1 0 -1.779415 -0.000021 0.901913 5 1 0 1.781656 -1.393947 0.000050 6 1 0 1.781655 1.393948 0.000049 7 1 0 -1.779582 0.000020 -0.901729 8 8 0 -0.309392 1.156942 -0.000027 9 8 0 -0.309392 -1.156943 -0.000069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.239684 0.000000 3 C 2.239685 1.328605 0.000000 4 H 1.099136 2.985268 2.985279 0.000000 5 H 3.247227 1.078277 2.206058 3.929073 0.000000 6 H 3.247226 2.206058 1.078276 3.929087 2.787895 7 H 1.099131 2.985393 2.985382 1.803642 3.929219 8 O 1.430763 2.235953 1.387534 2.076783 3.298411 9 O 1.430764 1.387534 2.235955 2.076778 2.104436 6 7 8 9 6 H 0.000000 7 H 3.929204 0.000000 8 O 2.104436 2.076775 0.000000 9 O 3.298412 2.076779 2.313885 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.151157 -0.000004 0.000031 2 6 0 -0.987740 0.664305 0.000028 3 6 0 -0.987744 -0.664300 0.000021 4 1 0 1.779415 0.000015 0.901913 5 1 0 -1.781651 1.393953 0.000050 6 1 0 -1.781659 -1.393942 0.000049 7 1 0 1.779582 -0.000026 -0.901729 8 8 0 0.309388 -1.156943 -0.000027 9 8 0 0.309396 1.156942 -0.000069 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975654 8.5706961 4.4927755 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RB3LYP|6-31G(d)|C3H4O2|DT2315|16-D ec-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,-1.151157,0.,0.0 00031|C,0.987742,-0.664302,0.000028|C,0.987742,0.664303,0.000021|H,-1. 779415,-0.000021,0.901913|H,1.781656,-1.393947,0.00005|H,1.781655,1.39 3948,0.000049|H,-1.779582,0.00002,-0.901729|O,-0.309392,1.156942,-0.00 0027|O,-0.309392,-1.156943,-0.000069||Version=EM64W-G09RevD.01|State=1 -A|HF=-267.1102186|RMSD=7.278e-009|RMSF=1.537e-004|Dipole=0.230113,0.0 000018,0.000069|Quadrupole=3.4956822,-2.2963238,-1.1993584,0.0000031,0 .0000927,-0.0000781|PG=C01 [X(C3H4O2)]||@ "THE TIME HAS COME", THE WALRUS SAID, "TO TALK OF MANY THINGS, OF SHOES AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS." Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 20:45:54 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Y3\TS\Exercise 2\Reactants\dioxole_B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.151157,0.,0.000031 C,0,0.987742,-0.664302,0.000028 C,0,0.987742,0.664303,0.000021 H,0,-1.779415,-0.000021,0.901913 H,0,1.781656,-1.393947,0.00005 H,0,1.781655,1.393948,0.000049 H,0,-1.779582,0.00002,-0.901729 O,0,-0.309392,1.156942,-0.000027 O,0,-0.309392,-1.156943,-0.000069 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0991 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0991 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4308 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4308 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3286 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0783 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3875 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0783 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.3875 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.2665 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.6538 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.6533 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.6534 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.6537 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.9224 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 132.5845 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 110.7964 calculate D2E/DX2 analytically ! ! A9 A(5,2,9) 116.6191 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 132.5845 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 110.7963 calculate D2E/DX2 analytically ! ! A12 A(6,3,8) 116.6192 calculate D2E/DX2 analytically ! ! A13 A(1,8,3) 105.2425 calculate D2E/DX2 analytically ! ! A14 A(1,9,2) 105.2424 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 119.3893 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -119.4048 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -0.0076 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -119.3882 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 119.4059 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 0.009 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) -0.001 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 179.9993 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,6) -179.9979 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,8) 0.0024 calculate D2E/DX2 analytically ! ! D11 D(3,2,9,1) -0.0071 calculate D2E/DX2 analytically ! ! D12 D(5,2,9,1) 179.9955 calculate D2E/DX2 analytically ! ! D13 D(2,3,8,1) 0.0034 calculate D2E/DX2 analytically ! ! D14 D(6,3,8,1) -179.9964 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 -1.151157 0.000000 0.000031 2 6 0 0.987742 -0.664302 0.000028 3 6 0 0.987742 0.664303 0.000021 4 1 0 -1.779415 -0.000021 0.901913 5 1 0 1.781656 -1.393947 0.000050 6 1 0 1.781655 1.393948 0.000049 7 1 0 -1.779582 0.000020 -0.901729 8 8 0 -0.309392 1.156942 -0.000027 9 8 0 -0.309392 -1.156943 -0.000069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.239684 0.000000 3 C 2.239685 1.328605 0.000000 4 H 1.099136 2.985268 2.985279 0.000000 5 H 3.247227 1.078277 2.206058 3.929073 0.000000 6 H 3.247226 2.206058 1.078276 3.929087 2.787895 7 H 1.099131 2.985393 2.985382 1.803642 3.929219 8 O 1.430763 2.235953 1.387534 2.076783 3.298411 9 O 1.430764 1.387534 2.235955 2.076778 2.104436 6 7 8 9 6 H 0.000000 7 H 3.929204 0.000000 8 O 2.104436 2.076775 0.000000 9 O 3.298412 2.076779 2.313885 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.151157 -0.000004 0.000031 2 6 0 -0.987740 0.664305 0.000028 3 6 0 -0.987744 -0.664300 0.000021 4 1 0 1.779415 0.000015 0.901913 5 1 0 -1.781651 1.393953 0.000050 6 1 0 -1.781659 -1.393942 0.000049 7 1 0 1.779582 -0.000026 -0.901729 8 8 0 0.309388 -1.156943 -0.000027 9 8 0 0.309396 1.156942 -0.000069 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975654 8.5706961 4.4927755 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.175371664861 -0.000007121871 0.000058830158 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 2.175371664861 -0.000007121871 0.000058830158 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 2.175371664861 -0.000007121871 0.000058830158 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.175371664861 -0.000007121871 0.000058830158 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.866557618574 1.255354775591 0.000053160980 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 -1.866557618574 1.255354775591 0.000053160980 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 -1.866557618574 1.255354775591 0.000053160980 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.866557618574 1.255354775591 0.000053160980 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.866565723473 -1.255344813178 0.000039932897 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 -1.866565723473 -1.255344813178 0.000039932897 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 -1.866565723473 -1.255344813178 0.000039932897 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.866565723473 -1.255344813178 0.000039932897 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 3.362607225778 0.000028729811 1.704368814337 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 3.362607225778 0.000028729811 1.704368814337 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -3.366833200572 2.634188842933 0.000094734955 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -3.366833200572 2.634188842933 0.000094734955 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -3.366848317862 -2.634169194287 0.000092845229 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -3.366848317862 -2.634169194287 0.000092845229 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 3.362922809792 -0.000048749980 -1.704020607433 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 3.362922809792 -0.000048749980 -1.704020607433 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 0.584659288919 -2.186305518468 -0.000050773957 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 0.584659288919 -2.186305518468 -0.000050773957 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 0.584659288919 -2.186305518468 -0.000050773957 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 0.584659288919 -2.186305518468 -0.000050773957 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 0.584673404329 2.186303434502 -0.000130142455 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 0.584673404329 2.186303434502 -0.000130142455 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 0.584673404329 2.186303434502 -0.000130142455 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 0.584673404329 2.186303434502 -0.000130142455 0.8000000000D+00 0.1000000000D+01 There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3464162077 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 2\Reactants\dioxole_B3LYP.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) = -267.110218579 A.U. after 1 cycles NFock= 1 Conv=0.40D-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= 4.62D+01 5.48D+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= 1.15D+01 8.96D-01. 27 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 8.60D-02 8.83D-02. 27 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.52D-04 4.78D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 4.76D-07 1.64D-04. 23 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 3.70D-10 3.87D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 2.78D-13 1.11D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 161 with 30 vectors. Isotropic polarizability for W= 0.000000 33.29 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 -- -19.17672 -19.17672 -10.29319 -10.23437 -10.23346 Alpha occ. eigenvalues -- -1.10763 -1.01373 -0.77024 -0.64968 -0.61470 Alpha occ. eigenvalues -- -0.53874 -0.50186 -0.45166 -0.44338 -0.38921 Alpha occ. eigenvalues -- -0.35747 -0.35381 -0.34747 -0.19198 Alpha virt. eigenvalues -- 0.04242 0.11206 0.11862 0.12951 0.14385 Alpha virt. eigenvalues -- 0.16597 0.16702 0.19002 0.32781 0.39142 Alpha virt. eigenvalues -- 0.48386 0.51811 0.52615 0.54661 0.58589 Alpha virt. eigenvalues -- 0.60587 0.62259 0.67071 0.73050 0.81340 Alpha virt. eigenvalues -- 0.81347 0.82909 0.86855 0.89962 0.97004 Alpha virt. eigenvalues -- 1.00043 1.03208 1.05836 1.06479 1.13706 Alpha virt. eigenvalues -- 1.21242 1.34427 1.38942 1.40198 1.45634 Alpha virt. eigenvalues -- 1.51159 1.57588 1.69490 1.70470 1.89268 Alpha virt. eigenvalues -- 1.90805 1.93534 1.97313 1.98175 2.04103 Alpha virt. eigenvalues -- 2.18563 2.20268 2.21277 2.21968 2.36803 Alpha virt. eigenvalues -- 2.42629 2.54794 2.55006 2.67393 2.73093 Alpha virt. eigenvalues -- 2.73604 2.85794 2.90601 3.10439 3.92834 Alpha virt. eigenvalues -- 4.01696 4.14809 4.29424 4.34226 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17672 -19.17672 -10.29319 -10.23437 -10.23346 1 1 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 2 2S 0.00000 0.00035 0.04858 -0.00047 0.00000 3 2PX 0.00000 -0.00028 -0.00103 -0.00018 0.00000 4 2PY -0.00042 0.00000 0.00000 0.00000 0.00003 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.00279 -0.01331 0.00274 0.00000 7 3PX 0.00000 0.00082 0.00030 -0.00180 0.00000 8 3PY 0.00121 0.00000 0.00000 0.00000 0.00042 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00018 -0.00871 0.00030 0.00000 11 4YY 0.00000 0.00039 -0.00872 0.00005 0.00000 12 4ZZ 0.00000 0.00003 -0.00881 -0.00014 0.00000 13 4XY 0.00020 0.00000 0.00000 0.00000 0.00004 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00001 -0.00001 -0.00009 0.70181 -0.70214 17 2S -0.00018 0.00023 -0.00033 0.03424 -0.03498 18 2PX -0.00030 0.00020 0.00005 0.00077 -0.00079 19 2PY -0.00008 0.00014 0.00016 0.00045 0.00009 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00180 -0.00121 0.00051 -0.00463 0.01152 22 3PX 0.00166 -0.00044 0.00113 -0.00008 -0.00015 23 3PY 0.00013 -0.00053 -0.00081 -0.00019 -0.00287 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00012 0.00004 0.00018 -0.00652 0.00616 26 4YY -0.00014 -0.00003 -0.00001 -0.00659 0.00628 27 4ZZ -0.00003 -0.00002 -0.00013 -0.00698 0.00680 28 4XY -0.00004 0.00011 -0.00002 0.00002 0.00003 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00001 -0.00001 -0.00009 0.70180 0.70215 32 2S 0.00018 0.00023 -0.00033 0.03424 0.03498 33 2PX 0.00030 0.00020 0.00005 0.00077 0.00079 34 2PY -0.00008 -0.00014 -0.00016 -0.00045 0.00009 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00181 -0.00120 0.00051 -0.00463 -0.01152 37 3PX -0.00166 -0.00043 0.00113 -0.00008 0.00015 38 3PY 0.00013 0.00053 0.00081 0.00019 -0.00287 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00012 0.00004 0.00018 -0.00652 -0.00616 41 4YY 0.00014 -0.00003 -0.00001 -0.00659 -0.00628 42 4ZZ 0.00003 -0.00002 -0.00013 -0.00698 -0.00680 43 4XY -0.00004 -0.00011 0.00002 -0.00002 0.00003 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 0.00016 -0.00014 -0.00012 0.00000 47 2S 0.00000 0.00005 0.00262 0.00011 0.00000 48 5 H 1S 0.00001 0.00012 0.00008 -0.00043 0.00031 49 2S 0.00029 0.00012 0.00067 0.00120 -0.00119 50 6 H 1S -0.00001 0.00012 0.00008 -0.00043 -0.00031 51 2S -0.00029 0.00012 0.00067 0.00120 0.00119 52 7 H 1S 0.00000 0.00016 -0.00014 -0.00012 0.00000 53 2S 0.00000 0.00005 0.00262 0.00011 0.00000 54 8 O 1S 0.70269 0.70123 -0.00006 0.00005 -0.00005 55 2S 0.01820 0.01827 0.00004 0.00046 0.00009 56 2PX -0.00022 -0.00019 -0.00010 0.00004 0.00002 57 2PY 0.00065 0.00062 0.00001 0.00007 -0.00003 58 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 3S 0.00941 0.00893 0.00105 -0.00194 0.00059 60 3PX -0.00025 -0.00013 0.00057 0.00030 0.00082 61 3PY 0.00025 0.00033 -0.00053 -0.00107 -0.00015 62 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XX -0.00580 -0.00579 -0.00021 -0.00018 -0.00054 64 4YY -0.00581 -0.00584 -0.00053 0.00014 -0.00014 65 4ZZ -0.00578 -0.00571 0.00013 0.00045 0.00019 66 4XY -0.00002 -0.00001 -0.00025 0.00011 0.00030 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S -0.70122 0.70270 -0.00006 0.00005 0.00005 70 2S -0.01816 0.01831 0.00004 0.00046 -0.00009 71 2PX 0.00022 -0.00019 -0.00010 0.00004 -0.00002 72 2PY 0.00065 -0.00063 -0.00001 -0.00007 -0.00003 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S -0.00939 0.00895 0.00105 -0.00194 -0.00059 75 3PX 0.00025 -0.00014 0.00057 0.00030 -0.00082 76 3PY 0.00025 -0.00033 0.00053 0.00107 -0.00015 77 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XX 0.00579 -0.00580 -0.00021 -0.00018 0.00054 79 4YY 0.00580 -0.00585 -0.00053 0.00014 0.00014 80 4ZZ 0.00577 -0.00572 0.00013 0.00045 -0.00019 81 4XY -0.00002 0.00001 0.00025 -0.00011 0.00030 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -1.10763 -1.01373 -0.77024 -0.64968 -0.61470 1 1 C 1S -0.08182 0.00000 0.11440 -0.12717 0.00000 2 2S 0.15775 0.00000 -0.24027 0.26763 0.00000 3 2PX -0.08487 0.00000 -0.00735 0.08856 0.00000 4 2PY 0.00000 0.12566 0.00000 0.00000 -0.22060 5 2PZ -0.00001 0.00000 0.00001 0.00001 0.00000 6 3S 0.02768 0.00000 -0.16903 0.25061 0.00000 7 3PX 0.01318 0.00000 -0.01337 0.03491 0.00000 8 3PY 0.00000 0.00550 0.00000 0.00000 -0.05692 9 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 10 4XX 0.00714 0.00000 0.00784 -0.00319 0.00000 11 4YY 0.00721 0.00000 -0.00401 -0.01312 0.00000 12 4ZZ -0.00992 0.00000 0.00180 0.00599 0.00000 13 4XY 0.00000 -0.02465 0.00000 0.00000 0.01938 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.05906 -0.04458 -0.13111 -0.06931 -0.09835 17 2S 0.10914 0.08548 0.26362 0.14010 0.20416 18 2PX 0.07578 0.07513 -0.00200 -0.11804 -0.00034 19 2PY -0.00911 0.04842 -0.07966 -0.16707 0.14817 20 2PZ 0.00000 -0.00001 0.00000 0.00001 0.00000 21 3S 0.03808 -0.01423 0.17369 0.11070 0.17621 22 3PX -0.00570 -0.03776 -0.01181 -0.03340 -0.02000 23 3PY 0.00249 0.02816 -0.00845 -0.02820 0.03958 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.01164 0.01446 -0.00524 -0.01423 0.00578 26 4YY -0.00124 -0.00828 0.00766 0.00671 -0.00333 27 4ZZ -0.00944 -0.00699 -0.01421 -0.00415 -0.01101 28 4XY 0.00274 0.00763 -0.00259 -0.01235 -0.00150 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.05906 0.04458 -0.13111 -0.06931 0.09835 32 2S 0.10914 -0.08548 0.26362 0.14010 -0.20416 33 2PX 0.07578 -0.07513 -0.00200 -0.11804 0.00034 34 2PY 0.00911 0.04842 0.07966 0.16707 0.14817 35 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 36 3S 0.03808 0.01423 0.17369 0.11070 -0.17621 37 3PX -0.00570 0.03776 -0.01181 -0.03340 0.02000 38 3PY -0.00249 0.02816 0.00845 0.02820 0.03958 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.01164 -0.01446 -0.00524 -0.01423 -0.00578 41 4YY -0.00124 0.00828 0.00766 0.00671 0.00333 42 4ZZ -0.00944 0.00699 -0.01421 -0.00415 0.01101 43 4XY -0.00274 0.00763 0.00259 0.01235 -0.00150 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.02442 0.00000 -0.07311 0.11670 0.00000 47 2S 0.00031 0.00000 -0.01480 0.03478 0.00000 48 5 H 1S 0.01212 0.01367 0.07080 0.04648 0.12714 49 2S -0.00538 -0.01506 0.01192 0.01194 0.05179 50 6 H 1S 0.01212 -0.01367 0.07080 0.04648 -0.12715 51 2S -0.00538 0.01506 0.01192 0.01194 -0.05179 52 7 H 1S 0.02442 0.00000 -0.07312 0.11670 0.00000 53 2S 0.00032 0.00000 -0.01480 0.03478 0.00000 54 8 O 1S -0.13064 0.15224 0.02008 0.07014 -0.02769 55 2S 0.28333 -0.33490 -0.04852 -0.16608 0.06524 56 2PX -0.02428 0.03386 -0.15755 0.11116 0.25563 57 2PY 0.08796 -0.06286 -0.03191 0.08965 0.05696 58 2PZ 0.00000 -0.00001 0.00000 0.00001 0.00000 59 3S 0.28482 -0.35730 -0.04868 -0.20787 0.08187 60 3PX -0.00830 0.02405 -0.07440 0.04170 0.12167 61 3PY 0.05353 -0.03885 -0.01258 0.05194 0.02364 62 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XX 0.00331 -0.00508 0.00568 -0.00036 -0.00903 64 4YY 0.00798 -0.00023 -0.00584 0.01012 0.00426 65 4ZZ -0.00968 0.00899 -0.00144 -0.00149 0.00028 66 4XY 0.00054 0.00170 -0.01578 0.00322 0.01064 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S -0.13064 -0.15224 0.02008 0.07014 0.02769 70 2S 0.28333 0.33491 -0.04852 -0.16608 -0.06524 71 2PX -0.02428 -0.03386 -0.15755 0.11115 -0.25563 72 2PY -0.08795 -0.06286 0.03191 -0.08965 0.05696 73 2PZ 0.00001 0.00001 0.00000 0.00001 0.00000 74 3S 0.28482 0.35730 -0.04868 -0.20787 -0.08187 75 3PX -0.00830 -0.02405 -0.07440 0.04170 -0.12167 76 3PY -0.05353 -0.03885 0.01258 -0.05194 0.02364 77 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 78 4XX 0.00331 0.00508 0.00568 -0.00036 0.00903 79 4YY 0.00798 0.00023 -0.00584 0.01012 -0.00426 80 4ZZ -0.00968 -0.00899 -0.00144 -0.00149 -0.00028 81 4XY -0.00054 0.00170 0.01578 -0.00322 0.01064 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -0.53874 -0.50186 -0.45166 -0.44338 -0.38921 1 1 C 1S -0.01431 0.00000 0.00000 -0.02873 -0.04144 2 2S 0.03082 0.00001 0.00000 0.05868 0.10330 3 2PX 0.21682 0.00000 -0.00001 0.31059 -0.17988 4 2PY 0.00000 0.00001 -0.21092 -0.00001 0.00000 5 2PZ 0.00000 0.38405 0.00001 -0.00001 -0.00002 6 3S 0.05117 0.00002 0.00000 0.07979 0.11382 7 3PX 0.07203 -0.00001 0.00000 0.11733 -0.07704 8 3PY 0.00000 0.00000 -0.09707 0.00000 0.00000 9 3PZ 0.00000 0.16583 0.00000 0.00000 -0.00001 10 4XX -0.01445 0.00000 0.00000 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39 3PZ 0.44323 40 4XX 0.01375 41 4YY 0.00876 42 4ZZ -0.02655 43 4XY 0.02049 44 4XZ 0.00906 45 4YZ 0.00919 46 4 H 1S 0.54037 47 2S 0.31284 48 5 H 1S 0.52711 49 2S 0.30798 50 6 H 1S 0.52711 51 2S 0.30798 52 7 H 1S 0.54037 53 2S 0.31283 54 8 O 1S 1.99237 55 2S 0.90166 56 2PX 0.81652 57 2PY 0.95715 58 2PZ 1.13825 59 3S 1.00015 60 3PX 0.40190 61 3PY 0.56071 62 3PZ 0.69321 63 4XX 0.01052 64 4YY 0.00015 65 4ZZ -0.01463 66 4XY 0.01100 67 4XZ 0.00467 68 4YZ 0.00377 69 9 O 1S 1.99237 70 2S 0.90166 71 2PX 0.81652 72 2PY 0.95715 73 2PZ 1.13825 74 3S 1.00015 75 3PX 0.40190 76 3PY 0.56071 77 3PZ 0.69321 78 4XX 0.01052 79 4YY 0.00015 80 4ZZ -0.01463 81 4XY 0.01100 82 4XZ 0.00467 83 4YZ 0.00377 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.648235 -0.059905 -0.059905 0.362020 0.006326 0.006326 2 C -0.059905 4.815482 0.635541 0.005254 0.372818 -0.041709 3 C -0.059905 0.635541 4.815481 0.005255 -0.041709 0.372818 4 H 0.362020 0.005254 0.005255 0.638935 -0.000162 -0.000162 5 H 0.006326 0.372818 -0.041709 -0.000162 0.529375 0.000813 6 H 0.006326 -0.041709 0.372818 -0.000162 0.000813 0.529375 7 H 0.362029 0.005254 0.005252 -0.072933 -0.000162 -0.000162 8 O 0.263302 -0.044222 0.249931 -0.042497 0.002725 -0.034933 9 O 0.263301 0.249931 -0.044222 -0.042496 -0.034933 0.002725 7 8 9 1 C 0.362029 0.263302 0.263301 2 C 0.005254 -0.044222 0.249931 3 C 0.005252 0.249931 -0.044222 4 H -0.072933 -0.042497 -0.042496 5 H -0.000162 0.002725 -0.034933 6 H -0.000162 -0.034933 0.002725 7 H 0.638895 -0.042486 -0.042486 8 O -0.042486 8.165641 -0.040067 9 O -0.042486 -0.040067 8.165642 Mulliken charges: 1 1 C 0.208271 2 C 0.061558 3 C 0.061558 4 H 0.146787 5 H 0.164909 6 H 0.164909 7 H 0.146799 8 O -0.477395 9 O -0.477396 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.501856 2 C 0.226467 3 C 0.226468 8 O -0.477395 9 O -0.477396 APT charges: 1 1 C 0.778152 2 C 0.240978 3 C 0.240978 4 H -0.081015 5 H 0.082678 6 H 0.082678 7 H -0.080989 8 O -0.631731 9 O -0.631730 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.616148 2 C 0.323656 3 C 0.323656 8 O -0.631731 9 O -0.631730 Electronic spatial extent (au): = 298.1006 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5849 Y= 0.0000 Z= 0.0002 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1249 YY= -30.9154 ZZ= -29.4399 XY= 0.0000 XZ= -0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7018 YY= -3.0886 ZZ= -1.6132 XY= 0.0000 XZ= -0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5826 YYY= 0.0000 ZZZ= -0.0005 XYY= -6.3305 XXY= 0.0000 XXZ= -0.0002 XZZ= 3.4844 YZZ= 0.0000 YYZ= 0.0002 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5161 YYYY= -155.9861 ZZZZ= -33.6552 XXXY= 0.0001 XXXZ= -0.0009 YYYX= -0.0001 YYYZ= 0.0007 ZZZX= 0.0008 ZZZY= 0.0007 XXYY= -47.2364 XXZZ= -36.6947 YYZZ= -32.2130 XXYZ= 0.0002 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 1.773464162077D+02 E-N=-9.797044550640D+02 KE= 2.647843052865D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176725 29.026823 2 O -19.176722 29.026993 3 O -10.293185 15.888617 4 O -10.234368 15.873613 5 O -10.233458 15.887531 6 O -1.107626 2.295343 7 O -1.013733 2.786318 8 O -0.770242 1.766520 9 O -0.649676 1.924988 10 O -0.614698 1.770097 11 O -0.538740 1.341623 12 O -0.501862 1.253866 13 O -0.451662 1.616609 14 O -0.443384 1.787946 15 O -0.389207 2.026125 16 O -0.357475 2.535427 17 O -0.353815 1.352006 18 O -0.347466 2.236401 19 O -0.191976 1.995307 20 V 0.042420 1.664941 21 V 0.112055 1.840112 22 V 0.118616 1.008537 23 V 0.129508 1.348493 24 V 0.143845 1.909543 25 V 0.165973 1.422626 26 V 0.167023 1.107919 27 V 0.190025 2.555741 28 V 0.327814 1.716755 29 V 0.391418 2.440654 30 V 0.483862 1.792966 31 V 0.518110 1.930682 32 V 0.526154 2.582178 33 V 0.546606 2.673577 34 V 0.585893 1.861140 35 V 0.605873 2.605333 36 V 0.622588 2.152747 37 V 0.670709 2.040771 38 V 0.730504 2.069402 39 V 0.813400 2.645500 40 V 0.813471 2.559200 41 V 0.829085 2.799638 42 V 0.868554 2.450710 43 V 0.899616 2.675313 44 V 0.970041 3.538363 45 V 1.000430 2.407200 46 V 1.032084 2.468143 47 V 1.058355 2.711873 48 V 1.064792 3.192333 49 V 1.137059 2.683805 50 V 1.212422 2.708584 51 V 1.344266 3.220580 52 V 1.389425 2.541242 53 V 1.401978 2.492497 54 V 1.456337 2.705912 55 V 1.511591 2.854724 56 V 1.575882 2.707607 57 V 1.694896 2.857715 58 V 1.704696 2.715775 59 V 1.892675 3.538125 60 V 1.908050 3.769519 61 V 1.935336 3.487323 62 V 1.973127 3.349173 63 V 1.981748 3.725526 64 V 2.041029 3.725974 65 V 2.185631 3.700327 66 V 2.202678 3.900803 67 V 2.212771 3.449347 68 V 2.219678 3.422864 69 V 2.368027 3.618268 70 V 2.426289 3.728117 71 V 2.547940 4.371581 72 V 2.550061 3.799375 73 V 2.673932 4.398905 74 V 2.730932 4.887177 75 V 2.736037 4.359412 76 V 2.857942 4.565460 77 V 2.906011 4.700552 78 V 3.104389 4.803466 79 V 3.928343 10.624480 80 V 4.016960 11.007300 81 V 4.148087 10.351246 82 V 4.294239 10.115828 83 V 4.342262 10.010250 Total kinetic energy from orbitals= 2.647843052865D+02 Exact polarizability: 40.348 0.000 37.588 0.000 0.000 21.920 Approx polarizability: 51.772 0.000 68.671 0.000 0.000 30.046 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 --- -110.4798 -15.4304 -1.2787 -0.0016 -0.0013 -0.0010 Low frequencies --- 10.4942 514.6154 712.6103 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.2547842 3.9426042 24.0009945 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 -- -110.4660 514.6154 712.6103 Red. masses -- 2.7311 4.6903 1.1929 Frc consts -- 0.0196 0.7318 0.3569 IR Inten -- 9.3511 0.0000 55.1216 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 -0.02 2 6 0.00 0.00 0.10 0.00 0.00 0.34 0.00 0.00 0.09 3 6 0.00 0.00 0.10 0.00 0.00 -0.34 0.00 0.00 0.09 4 1 -0.40 0.00 0.48 0.00 0.08 0.00 -0.02 0.00 -0.01 5 1 0.00 0.00 0.20 0.00 0.00 0.58 0.00 0.00 -0.70 6 1 0.00 0.00 0.20 0.00 0.00 -0.58 0.00 0.00 -0.70 7 1 0.40 0.00 0.48 0.00 -0.08 0.00 0.02 0.00 -0.01 8 8 0.00 0.00 -0.19 0.00 0.00 0.19 0.00 0.00 -0.02 9 8 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 -0.02 4 5 6 A A A Frequencies -- 726.1008 777.3149 888.3124 Red. masses -- 8.1050 1.2511 9.0508 Frc consts -- 2.5177 0.4454 4.2079 IR Inten -- 3.7432 0.0000 9.2156 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 2 6 -0.17 -0.02 0.00 0.00 0.00 -0.10 -0.22 0.34 0.00 3 6 -0.17 0.02 0.00 0.00 0.00 0.10 0.22 0.34 0.00 4 1 0.31 0.00 -0.02 0.00 0.01 0.00 0.00 0.05 0.00 5 1 0.18 0.35 0.00 0.00 0.00 0.70 -0.28 0.30 0.00 6 1 0.18 -0.35 0.00 0.00 0.00 -0.70 0.28 0.30 0.00 7 1 0.31 0.00 0.02 0.00 -0.01 0.00 0.00 0.05 0.00 8 8 0.01 0.45 0.00 0.00 0.00 0.01 0.29 -0.16 0.00 9 8 0.01 -0.45 0.00 0.00 0.00 -0.01 -0.29 -0.16 0.00 7 8 9 A A A Frequencies -- 943.4981 1014.5099 1018.8766 Red. masses -- 3.3717 5.5093 5.6540 Frc consts -- 1.7684 3.3409 3.4582 IR Inten -- 105.1340 11.5200 8.7441 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.31 0.00 0.00 -0.19 0.00 0.49 0.00 0.00 2 6 0.06 0.04 0.00 0.35 -0.04 0.00 -0.24 0.01 0.00 3 6 -0.06 0.04 0.00 -0.35 -0.04 0.00 -0.24 -0.01 0.00 4 1 0.00 0.40 0.00 0.00 0.24 0.00 0.46 0.00 0.01 5 1 0.35 0.35 0.00 0.49 0.12 0.00 -0.29 -0.03 0.00 6 1 -0.35 0.35 0.00 -0.49 0.12 0.00 -0.29 0.03 0.00 7 1 0.00 0.40 0.00 0.00 0.24 0.00 0.46 0.00 -0.01 8 8 0.01 -0.20 0.00 0.20 0.08 0.00 -0.02 -0.16 0.00 9 8 -0.01 -0.20 0.00 -0.20 0.08 0.00 -0.02 0.16 0.00 10 11 12 A A A Frequencies -- 1130.7488 1153.3937 1204.0793 Red. masses -- 1.7067 1.4907 1.0374 Frc consts -- 1.2857 1.1684 0.8861 IR Inten -- 34.9324 10.8204 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 0.00 0.00 0.19 0.00 0.00 0.00 2 6 -0.10 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.10 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 -0.07 0.00 -0.01 0.65 0.00 -0.25 0.00 0.71 0.00 5 1 0.36 0.58 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 6 1 0.36 -0.58 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 7 1 -0.07 0.00 0.01 -0.65 0.00 -0.25 0.00 -0.71 0.00 8 8 0.09 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.03 9 8 0.09 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.03 13 14 15 A A A Frequencies -- 1212.9374 1312.9117 1471.5160 Red. masses -- 2.4571 1.2790 1.3740 Frc consts -- 2.1299 1.2989 1.7530 IR Inten -- 184.6968 2.1016 9.0089 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 2 6 0.12 0.01 0.00 0.08 0.06 0.00 -0.06 -0.04 0.00 3 6 0.12 -0.01 0.00 -0.08 0.06 0.00 0.06 -0.04 0.00 4 1 0.08 0.00 0.02 0.00 0.31 0.00 0.00 0.67 0.00 5 1 0.51 0.42 0.00 -0.41 -0.47 0.00 0.12 0.17 0.00 6 1 0.51 -0.42 0.00 0.41 -0.47 0.00 -0.12 0.17 0.00 7 1 0.08 0.00 -0.02 0.00 0.31 0.00 0.00 0.67 0.00 8 8 -0.18 -0.02 0.00 -0.02 -0.03 0.00 -0.05 0.02 0.00 9 8 -0.18 0.02 0.00 0.02 -0.03 0.00 0.05 0.02 0.00 16 17 18 A A A Frequencies -- 1580.4837 1710.9966 3015.4418 Red. masses -- 1.1006 5.9098 1.0529 Frc consts -- 1.6198 10.1935 5.6409 IR Inten -- 9.6748 33.6428 103.5381 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 0.00 2 6 0.01 0.00 0.00 0.07 0.46 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.07 -0.46 0.00 0.00 0.00 0.00 4 1 0.57 0.00 -0.42 0.03 0.00 0.01 0.38 0.00 0.60 5 1 0.01 0.00 0.00 -0.52 -0.04 0.00 0.01 0.00 0.00 6 1 0.01 0.00 0.00 -0.52 0.04 0.00 0.01 0.00 0.00 7 1 0.57 0.00 0.42 0.03 0.00 -0.01 0.38 0.00 -0.59 8 8 -0.01 -0.01 0.00 -0.03 0.04 0.00 0.00 0.00 0.00 9 8 -0.01 0.01 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 3051.9274 3302.3132 3327.8256 Red. masses -- 1.1202 1.0884 1.1131 Frc consts -- 6.1474 6.9933 7.2631 IR Inten -- 82.5817 1.6362 1.4180 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.04 0.04 0.00 -0.05 0.05 0.00 3 6 0.00 0.00 0.00 0.04 0.04 0.00 -0.05 -0.05 0.00 4 1 -0.40 0.00 -0.58 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 0.52 -0.48 0.00 0.51 -0.48 0.00 6 1 0.00 0.00 0.00 -0.52 -0.48 0.00 0.51 0.48 0.00 7 1 0.40 0.00 -0.58 0.00 0.00 0.00 0.00 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 202.83540 210.57114 401.69851 X 0.00001 1.00000 0.00001 Y 1.00000 -0.00001 0.00001 Z -0.00001 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42702 0.41133 0.21562 Rotational constants (GHZ): 8.89757 8.57070 4.49278 1 imaginary frequencies ignored. Zero-point vibrational energy 179861.0 (Joules/Mol) 42.98781 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 740.42 1025.29 1044.70 1118.38 1278.08 (Kelvin) 1357.48 1459.65 1465.93 1626.89 1659.47 1732.40 1745.14 1888.98 2117.18 2273.96 2461.74 4338.54 4391.04 4751.29 4787.99 Zero-point correction= 0.068505 (Hartree/Particle) Thermal correction to Energy= 0.072115 Thermal correction to Enthalpy= 0.073059 Thermal correction to Gibbs Free Energy= 0.042086 Sum of electronic and zero-point Energies= -267.041713 Sum of electronic and thermal Energies= -267.038104 Sum of electronic and thermal Enthalpies= -267.037160 Sum of electronic and thermal Free Energies= -267.068132 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.253 12.339 65.187 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.354 Vibrational 43.475 6.377 2.093 Vibration 1 0.870 1.218 0.623 Q Log10(Q) Ln(Q) Total Bot 0.438191D-19 -19.358336 -44.574216 Total V=0 0.141877D+13 12.151913 27.980814 Vib (Bot) 0.389001D-31 -31.410049 -72.324311 Vib (Bot) 1 0.315205D+00 -0.501407 -1.154532 Vib (V=0) 0.125951D+01 0.100200 0.230719 Vib (V=0) 1 0.109106D+01 0.037849 0.087151 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.468887D+05 4.671068 10.755531 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000697022 -0.000000339 0.000000038 2 6 0.000101910 -0.000017837 -0.000002645 3 6 0.000101450 0.000016906 0.000003098 4 1 0.000050224 0.000000764 0.000032852 5 1 0.000017512 0.000048472 -0.000000280 6 1 0.000017889 -0.000048130 0.000000359 7 1 0.000050182 -0.000000651 -0.000032365 8 8 0.000178672 -0.000164397 -0.000002013 9 8 0.000179183 0.000165212 0.000000955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697022 RMS 0.000153714 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000369771 RMS 0.000103183 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 --- -0.00139 0.01119 0.02164 0.03452 0.08517 Eigenvalues --- 0.09265 0.10397 0.10545 0.11525 0.12168 Eigenvalues --- 0.20551 0.26112 0.26610 0.29717 0.31850 Eigenvalues --- 0.34472 0.38260 0.38529 0.39284 0.42939 Eigenvalues --- 0.59311 Eigenvalue 1 is -1.39D-03 should be greater than 0.000000 Eigenvector: D3 D6 D4 D1 D2 1 -0.36933 0.36933 0.36917 -0.36917 -0.36916 D5 D13 D11 D14 D12 1 0.36916 0.23243 -0.23243 0.18189 -0.18189 Angle between quadratic step and forces= 33.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035856 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07707 0.00000 0.00000 -0.00008 -0.00008 2.07698 R2 2.07706 0.00000 0.00000 -0.00010 -0.00010 2.07696 R3 2.70375 0.00013 0.00000 0.00046 0.00046 2.70421 R4 2.70375 0.00013 0.00000 0.00046 0.00046 2.70421 R5 2.51070 -0.00014 0.00000 -0.00016 -0.00016 2.51054 R6 2.03765 -0.00002 0.00000 -0.00006 -0.00006 2.03759 R7 2.62206 0.00007 0.00000 -0.00003 -0.00003 2.62203 R8 2.03765 -0.00002 0.00000 -0.00006 -0.00006 2.03759 R9 2.62206 0.00007 0.00000 -0.00003 -0.00003 2.62203 A1 1.92451 0.00005 0.00000 0.00102 0.00102 1.92553 A2 1.91382 0.00008 0.00000 0.00002 0.00002 1.91384 A3 1.91381 0.00008 0.00000 0.00003 0.00003 1.91384 A4 1.91381 0.00008 0.00000 0.00003 0.00003 1.91384 A5 1.91382 0.00008 0.00000 0.00002 0.00002 1.91384 A6 1.88360 -0.00037 0.00000 -0.00117 -0.00117 1.88243 A7 2.31404 -0.00002 0.00000 -0.00017 -0.00017 2.31386 A8 1.93376 -0.00006 0.00000 -0.00019 -0.00019 1.93357 A9 2.03539 0.00008 0.00000 0.00037 0.00037 2.03575 A10 2.31404 -0.00002 0.00000 -0.00018 -0.00018 2.31386 A11 1.93376 -0.00006 0.00000 -0.00019 -0.00019 1.93357 A12 2.03539 0.00008 0.00000 0.00037 0.00037 2.03575 A13 1.83683 0.00024 0.00000 0.00078 0.00078 1.83761 A14 1.83683 0.00024 0.00000 0.00078 0.00078 1.83761 D1 2.08374 -0.00008 0.00000 -0.00080 -0.00080 2.08294 D2 -2.08401 0.00008 0.00000 0.00049 0.00049 -2.08351 D3 -0.00013 0.00000 0.00000 -0.00016 -0.00016 -0.00029 D4 -2.08372 0.00008 0.00000 0.00078 0.00078 -2.08294 D5 2.08403 -0.00008 0.00000 -0.00051 -0.00051 2.08351 D6 0.00016 0.00000 0.00000 0.00013 0.00013 0.00029 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14154 D9 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14154 D10 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D11 -0.00012 0.00000 0.00000 -0.00006 -0.00006 -0.00018 D12 3.14151 0.00000 0.00000 -0.00006 -0.00006 3.14145 D13 0.00006 0.00000 0.00000 0.00012 0.00012 0.00018 D14 -3.14153 0.00000 0.00000 0.00008 0.00008 -3.14145 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.001353 0.001800 YES RMS Displacement 0.000359 0.001200 YES Predicted change in Energy=-6.588946D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0991 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0991 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4308 -DE/DX = 0.0001 ! ! R4 R(1,9) 1.4308 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.3286 -DE/DX = -0.0001 ! ! R6 R(2,5) 1.0783 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3875 -DE/DX = 0.0001 ! ! R8 R(3,6) 1.0783 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3875 -DE/DX = 0.0001 ! ! A1 A(4,1,7) 110.2665 -DE/DX = 0.0001 ! ! A2 A(4,1,8) 109.6538 -DE/DX = 0.0001 ! ! A3 A(4,1,9) 109.6533 -DE/DX = 0.0001 ! ! A4 A(7,1,8) 109.6534 -DE/DX = 0.0001 ! ! A5 A(7,1,9) 109.6537 -DE/DX = 0.0001 ! ! A6 A(8,1,9) 107.9224 -DE/DX = -0.0004 ! ! A7 A(3,2,5) 132.5845 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.7964 -DE/DX = -0.0001 ! ! A9 A(5,2,9) 116.6191 -DE/DX = 0.0001 ! ! A10 A(2,3,6) 132.5845 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.7963 -DE/DX = -0.0001 ! ! A12 A(6,3,8) 116.6192 -DE/DX = 0.0001 ! ! A13 A(1,8,3) 105.2425 -DE/DX = 0.0002 ! ! A14 A(1,9,2) 105.2424 -DE/DX = 0.0002 ! ! D1 D(4,1,8,3) 119.3893 -DE/DX = -0.0001 ! ! D2 D(7,1,8,3) -119.4048 -DE/DX = 0.0001 ! ! D3 D(9,1,8,3) -0.0076 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -119.3882 -DE/DX = 0.0001 ! ! D5 D(7,1,9,2) 119.4059 -DE/DX = -0.0001 ! ! D6 D(8,1,9,2) 0.009 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.001 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 179.9993 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) -179.9979 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 0.0024 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) -0.0071 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) 179.9955 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) 0.0034 -DE/DX = 0.0 ! ! 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IT WASTES YOUR TIME AND ANNOYS THE PIG. -- SEEN ON A GREETING CARD Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 20:47:00 2017.