Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7356. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 25-Jan-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\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 1.00544 0.67264 -0.00013 C 1.00545 -0.67263 -0.00008 H 1.73832 1.45017 -0.00024 H 1.73833 -1.45016 -0.00013 C -1.18393 -0.00001 0.00014 O -0.30742 -1.16657 0.00007 O -0.30744 1.16657 -0.00002 H -1.75962 0.00003 0.93422 H -1.75987 -0.00004 -0.93378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3453 estimate D2E/DX2 ! ! R2 R(1,3) 1.0685 estimate D2E/DX2 ! ! R3 R(1,7) 1.4027 estimate D2E/DX2 ! ! R4 R(2,4) 1.0685 estimate D2E/DX2 ! ! R5 R(2,6) 1.4027 estimate D2E/DX2 ! ! R6 R(5,6) 1.4592 estimate D2E/DX2 ! ! R7 R(5,7) 1.4592 estimate D2E/DX2 ! ! R8 R(5,8) 1.0972 estimate D2E/DX2 ! ! R9 R(5,9) 1.0972 estimate D2E/DX2 ! ! A1 A(2,1,3) 136.6926 estimate D2E/DX2 ! ! A2 A(2,1,7) 110.6175 estimate D2E/DX2 ! ! A3 A(3,1,7) 112.6899 estimate D2E/DX2 ! ! A4 A(1,2,4) 136.6936 estimate D2E/DX2 ! ! A5 A(1,2,6) 110.617 estimate D2E/DX2 ! ! A6 A(4,2,6) 112.6894 estimate D2E/DX2 ! ! A7 A(6,5,7) 106.1613 estimate D2E/DX2 ! ! A8 A(6,5,8) 108.3752 estimate D2E/DX2 ! ! A9 A(6,5,9) 108.3753 estimate D2E/DX2 ! ! A10 A(7,5,8) 108.3747 estimate D2E/DX2 ! ! A11 A(7,5,9) 108.3749 estimate D2E/DX2 ! ! A12 A(8,5,9) 116.6919 estimate D2E/DX2 ! ! A13 A(2,6,5) 106.3022 estimate D2E/DX2 ! ! A14 A(1,7,5) 106.302 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -0.0001 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -179.9998 estimate D2E/DX2 ! ! D3 D(7,1,2,4) 179.9997 estimate D2E/DX2 ! ! D4 D(7,1,2,6) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,7,5) 0.0011 estimate D2E/DX2 ! ! D6 D(3,1,7,5) -179.999 estimate D2E/DX2 ! ! D7 D(1,2,6,5) -0.0011 estimate D2E/DX2 ! ! D8 D(4,2,6,5) 179.9991 estimate D2E/DX2 ! ! D9 D(7,5,6,2) 0.0017 estimate D2E/DX2 ! ! D10 D(8,5,6,2) -116.236 estimate D2E/DX2 ! ! D11 D(9,5,6,2) 116.2396 estimate D2E/DX2 ! ! D12 D(6,5,7,1) -0.0017 estimate D2E/DX2 ! ! D13 D(8,5,7,1) 116.2364 estimate D2E/DX2 ! ! D14 D(9,5,7,1) -116.2399 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 1.005438 0.672645 -0.000133 2 6 0 1.005449 -0.672633 -0.000084 3 1 0 1.738316 1.450169 -0.000237 4 1 0 1.738328 -1.450157 -0.000134 5 6 0 -1.183930 -0.000009 0.000141 6 8 0 -0.307425 -1.166568 0.000067 7 8 0 -0.307437 1.166566 -0.000017 8 1 0 -1.759621 0.000027 0.934217 9 1 0 -1.759870 -0.000041 -0.933781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345278 0.000000 3 H 1.068482 2.245747 0.000000 4 H 2.245755 1.068482 2.900326 0.000000 5 C 2.290370 2.290373 3.262290 3.262288 0.000000 6 O 2.259715 1.402715 3.321501 2.065315 1.459151 7 O 1.402712 2.259718 2.065318 3.321505 1.459156 8 H 2.995159 2.995164 3.900215 3.900217 1.097233 9 H 2.995185 2.995190 3.900246 3.900246 1.097231 6 7 8 9 6 O 0.000000 7 O 2.333135 0.000000 8 H 2.083856 2.083854 0.000000 9 H 2.083856 2.083854 1.867998 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 1.005438 0.672645 -0.000133 2 6 0 1.005449 -0.672633 -0.000084 3 1 0 1.738316 1.450169 -0.000237 4 1 0 1.738328 -1.450157 -0.000134 5 6 0 -1.183930 -0.000009 0.000141 6 8 0 -0.307425 -1.166568 0.000067 7 8 0 -0.307437 1.166566 -0.000017 8 1 0 -1.759621 0.000027 0.934217 9 1 0 -1.759870 -0.000041 -0.933781 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6839659 8.3685678 4.3919184 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.900002474250 1.271114080453 -0.000250914355 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.900002474250 1.271114080453 -0.000250914355 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.900002474250 1.271114080453 -0.000250914355 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.900002474250 1.271114080453 -0.000250914355 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.900024067432 -1.271092307431 -0.000159546096 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 1.900024067432 -1.271092307431 -0.000159546096 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 1.900024067432 -1.271092307431 -0.000159546096 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.900024067432 -1.271092307431 -0.000159546096 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 3.284940995705 2.740421598423 -0.000448674195 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 3.284940995705 2.740421598423 -0.000448674195 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 3.284963001406 -2.740400143179 -0.000253635560 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 3.284963001406 -2.740400143179 -0.000253635560 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 -2.237303575881 -0.000016180274 0.000265661181 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 C5 Shell 14 SP 3 bf 36 - 39 -2.237303575881 -0.000016180274 0.000265661181 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 C5 Shell 15 SP 1 bf 40 - 43 -2.237303575881 -0.000016180274 0.000265661181 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 -2.237303575881 -0.000016180274 0.000265661181 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 17 S 6 bf 50 - 50 -0.580948654537 -2.204494407687 0.000125991522 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 O6 Shell 18 SP 3 bf 51 - 54 -0.580948654537 -2.204494407687 0.000125991522 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 O6 Shell 19 SP 1 bf 55 - 58 -0.580948654537 -2.204494407687 0.000125991522 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 20 D 1 bf 59 - 64 -0.580948654537 -2.204494407687 0.000125991522 0.8000000000D+00 0.1000000000D+01 Atom O7 Shell 21 S 6 bf 65 - 65 -0.580972252344 2.204490847399 -0.000032726576 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O7 Shell 22 SP 3 bf 66 - 69 -0.580972252344 2.204490847399 -0.000032726576 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O7 Shell 23 SP 1 bf 70 - 73 -0.580972252344 2.204490847399 -0.000032726576 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 24 D 1 bf 74 - 79 -0.580972252344 2.204490847399 -0.000032726576 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -3.325201676278 0.000050759199 1.765415094749 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -3.325201676278 0.000050759199 1.765415094749 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -3.325672860597 -0.000077288625 -1.764590108947 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -3.325672860597 -0.000077288625 -1.764590108947 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 175.3528333816 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 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) = -267.106556057 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0094 ********************************************************************** 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 -- -19.17350 -19.17350 -10.29573 -10.23681 -10.23600 Alpha occ. eigenvalues -- -1.09061 -1.00127 -0.76507 -0.64612 -0.61201 Alpha occ. eigenvalues -- -0.53379 -0.50176 -0.44672 -0.43635 -0.38887 Alpha occ. eigenvalues -- -0.35581 -0.34917 -0.34069 -0.19191 Alpha virt. eigenvalues -- 0.03784 0.10271 0.11401 0.12123 0.14662 Alpha virt. eigenvalues -- 0.15791 0.16657 0.17924 0.32472 0.38324 Alpha virt. eigenvalues -- 0.48014 0.51529 0.52306 0.53604 0.58356 Alpha virt. eigenvalues -- 0.59655 0.62284 0.68324 0.73444 0.81373 Alpha virt. eigenvalues -- 0.82038 0.83622 0.87407 0.89743 0.96955 Alpha virt. eigenvalues -- 0.99003 1.02690 1.05118 1.06951 1.14512 Alpha virt. eigenvalues -- 1.20200 1.36158 1.39313 1.41143 1.45110 Alpha virt. eigenvalues -- 1.53360 1.57880 1.67367 1.71434 1.86903 Alpha virt. eigenvalues -- 1.90665 1.90908 1.93874 1.99480 2.03682 Alpha virt. eigenvalues -- 2.17817 2.17886 2.18668 2.21507 2.34556 Alpha virt. eigenvalues -- 2.38334 2.52214 2.52863 2.67742 2.70589 Alpha virt. eigenvalues -- 2.73233 2.82419 2.87627 3.08715 3.91605 Alpha virt. eigenvalues -- 3.97625 4.13518 4.29668 4.34978 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17350 -19.17350 -10.29573 -10.23681 -10.23600 1 1 C 1S 0.00001 -0.00001 -0.00011 0.70190 -0.70209 2 2S 0.00016 0.00020 -0.00035 0.03412 -0.03483 3 2PX -0.00030 -0.00018 -0.00001 -0.00071 0.00073 4 2PY 0.00009 0.00013 0.00016 0.00044 0.00013 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00178 -0.00112 0.00043 -0.00468 0.01162 7 3PX 0.00152 0.00035 -0.00101 0.00015 -0.00023 8 3PY -0.00018 -0.00052 -0.00080 -0.00023 -0.00298 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00016 0.00006 0.00014 -0.00654 0.00619 11 4YY 0.00014 -0.00003 -0.00002 -0.00658 0.00616 12 4ZZ 0.00004 -0.00001 -0.00014 -0.00695 0.00676 13 4XY -0.00006 -0.00011 0.00002 0.00001 -0.00006 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 -0.00011 0.70176 0.70222 17 2S -0.00013 0.00022 -0.00035 0.03411 0.03483 18 2PX 0.00028 -0.00021 -0.00001 -0.00071 -0.00073 19 2PY 0.00007 -0.00014 -0.00016 -0.00044 0.00013 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00164 -0.00132 0.00043 -0.00467 -0.01162 22 3PX -0.00147 0.00052 -0.00101 0.00015 0.00023 23 3PY -0.00012 0.00054 0.00080 0.00023 -0.00298 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00015 0.00008 0.00014 -0.00653 -0.00619 26 4YY -0.00015 -0.00001 -0.00002 -0.00658 -0.00616 27 4ZZ -0.00004 0.00000 -0.00014 -0.00694 -0.00676 28 4XY -0.00005 0.00012 -0.00002 -0.00001 -0.00006 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 H 1S 0.00001 0.00012 0.00008 -0.00045 0.00038 32 2S -0.00022 0.00016 0.00064 0.00120 -0.00103 33 4 H 1S 0.00000 0.00012 0.00008 -0.00045 -0.00038 34 2S 0.00024 0.00013 0.00064 0.00120 0.00103 35 5 C 1S 0.00000 0.00003 0.99306 0.00001 0.00000 36 2S 0.00002 0.00027 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0.00145 60 4YY -0.00413 0.00000 0.00000 0.00000 -0.01135 61 4ZZ -0.00609 0.00000 0.00000 0.00000 -0.00795 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 66 2S 0.00000 0.00000 0.00000 0.00000 0.00033 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 -0.00007 0.00000 -0.00098 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00033 0.00000 -0.00098 0.00000 0.00578 71 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 72 3PY -0.00053 0.00000 -0.00578 0.00000 -0.00483 73 3PZ 0.00000 0.00000 0.00000 0.00036 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 75 4YY 0.00000 0.00000 0.00001 0.00000 -0.00026 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S -0.00005 -0.00008 -0.00004 -0.00013 -0.00168 81 2S -0.00065 -0.00150 -0.00117 -0.00385 -0.00273 82 9 H 1S -0.00005 -0.00008 -0.00004 -0.00013 -0.00168 83 2S -0.00065 -0.00150 -0.00117 -0.00385 -0.00273 56 57 58 59 60 56 3PX 0.14804 57 3PY 0.00000 0.27440 58 3PZ 0.00000 0.00000 0.43493 59 4XX 0.00000 0.00000 0.00000 0.00093 60 4YY 0.00000 0.00000 0.00000 -0.00010 0.00287 61 4ZZ 0.00000 0.00000 0.00000 0.00002 -0.00008 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 O 1S 0.00000 0.00002 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00053 0.00000 0.00000 0.00000 67 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 -0.00578 0.00000 0.00000 0.00001 69 2PZ 0.00000 0.00000 0.00036 0.00000 0.00000 70 3S 0.00000 -0.00483 0.00000 -0.00001 -0.00026 71 3PX 0.00025 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 -0.02486 0.00000 -0.00015 0.00002 73 3PZ 0.00000 0.00000 0.00345 0.00000 0.00000 74 4XX 0.00000 -0.00015 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00002 0.00000 0.00000 0.00003 76 4ZZ 0.00000 0.00003 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 80 8 H 1S -0.00161 -0.00062 -0.00326 0.00004 0.00000 81 2S -0.00429 -0.00369 -0.01650 0.00030 -0.00026 82 9 H 1S -0.00161 -0.00062 -0.00326 0.00004 0.00000 83 2S -0.00430 -0.00369 -0.01649 0.00030 -0.00026 61 62 63 64 65 61 4ZZ 0.00055 62 4XY 0.00000 0.00160 63 4XZ 0.00000 0.00000 0.00053 64 4YZ 0.00000 0.00000 0.00000 0.00136 65 7 O 1S 0.00000 0.00000 0.00000 0.00000 2.07588 66 2S 0.00000 0.00000 0.00000 0.00000 -0.04183 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00001 0.00000 0.00000 0.00000 -0.04088 71 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00003 0.00000 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00060 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00043 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00037 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00002 0.00005 0.00001 0.00000 81 2S 0.00005 -0.00002 0.00016 -0.00006 0.00004 82 9 H 1S 0.00000 0.00002 0.00005 0.00001 0.00000 83 2S 0.00005 -0.00002 0.00016 -0.00006 0.00004 66 67 68 69 70 66 2S 0.50758 67 2PX 0.00000 0.53292 68 2PY 0.00000 0.00000 0.65688 69 2PZ 0.00000 0.00000 0.00000 0.82964 70 3S 0.45186 0.00000 0.00000 0.00000 0.73396 71 3PX 0.00000 0.13974 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.21244 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.29966 0.00000 74 4XX 0.00180 0.00000 0.00000 0.00000 0.00145 75 4YY -0.00413 0.00000 0.00000 0.00000 -0.01135 76 4ZZ -0.00609 0.00000 0.00000 0.00000 -0.00795 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S -0.00005 -0.00008 -0.00004 -0.00013 -0.00168 81 2S -0.00065 -0.00150 -0.00117 -0.00385 -0.00273 82 9 H 1S -0.00005 -0.00008 -0.00004 -0.00013 -0.00168 83 2S -0.00065 -0.00150 -0.00117 -0.00385 -0.00273 71 72 73 74 75 71 3PX 0.14804 72 3PY 0.00000 0.27440 73 3PZ 0.00000 0.00000 0.43493 74 4XX 0.00000 0.00000 0.00000 0.00093 75 4YY 0.00000 0.00000 0.00000 -0.00010 0.00287 76 4ZZ 0.00000 0.00000 0.00000 0.00002 -0.00008 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S -0.00161 -0.00062 -0.00326 0.00004 0.00000 81 2S -0.00429 -0.00369 -0.01650 0.00030 -0.00026 82 9 H 1S -0.00161 -0.00062 -0.00326 0.00004 0.00000 83 2S -0.00430 -0.00369 -0.01649 0.00030 -0.00026 76 77 78 79 80 76 4ZZ 0.00055 77 4XY 0.00000 0.00160 78 4XZ 0.00000 0.00000 0.00053 79 4YZ 0.00000 0.00000 0.00000 0.00136 80 8 H 1S 0.00000 0.00002 0.00005 0.00001 0.22296 81 2S 0.00005 -0.00002 0.00016 -0.00006 0.11356 82 9 H 1S 0.00000 0.00002 0.00005 0.00001 -0.00057 83 2S 0.00005 -0.00002 0.00016 -0.00006 -0.01035 81 82 83 81 2S 0.16720 82 9 H 1S -0.01035 0.22296 83 2S -0.03952 0.11356 0.16720 Gross orbital populations: 1 1 1 C 1S 1.99165 2 2S 0.70980 3 2PX 0.61228 4 2PY 0.76893 5 2PZ 0.64391 6 3S 0.45712 7 3PX 0.11465 8 3PY 0.15772 9 3PZ 0.44777 10 4XX 0.01076 11 4YY 0.01117 12 4ZZ -0.02645 13 4XY 0.01999 14 4XZ 0.00855 15 4YZ 0.00868 16 2 C 1S 1.99165 17 2S 0.70980 18 2PX 0.61227 19 2PY 0.76893 20 2PZ 0.64391 21 3S 0.45712 22 3PX 0.11465 23 3PY 0.15772 24 3PZ 0.44777 25 4XX 0.01076 26 4YY 0.01117 27 4ZZ -0.02645 28 4XY 0.01999 29 4XZ 0.00855 30 4YZ 0.00868 31 3 H 1S 0.53008 32 2S 0.30460 33 4 H 1S 0.53008 34 2S 0.30460 35 5 C 1S 1.99198 36 2S 0.71459 37 2PX 0.64972 38 2PY 0.51462 39 2PZ 0.79138 40 3S 0.47705 41 3PX 0.17832 42 3PY 0.10666 43 3PZ 0.30056 44 4XX 0.00107 45 4YY 0.00060 46 4ZZ 0.01134 47 4XY 0.02355 48 4XZ 0.02145 49 4YZ 0.00912 50 6 O 1S 1.99242 51 2S 0.90336 52 2PX 0.80766 53 2PY 0.95086 54 2PZ 1.13706 55 3S 1.00794 56 3PX 0.40735 57 3PY 0.56907 58 3PZ 0.70018 59 4XX 0.01065 60 4YY -0.00020 61 4ZZ -0.01525 62 4XY 0.01066 63 4XZ 0.00434 64 4YZ 0.00337 65 7 O 1S 1.99242 66 2S 0.90336 67 2PX 0.80766 68 2PY 0.95086 69 2PZ 1.13706 70 3S 1.00794 71 3PX 0.40735 72 3PY 0.56907 73 3PZ 0.70018 74 4XX 0.01065 75 4YY -0.00020 76 4ZZ -0.01525 77 4XY 0.01066 78 4XZ 0.00434 79 4YZ 0.00337 80 8 H 1S 0.53838 81 2S 0.30494 82 9 H 1S 0.53838 83 2S 0.30494 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.821740 0.621790 0.373793 -0.039748 -0.055739 -0.041497 2 C 0.621790 4.821743 -0.039749 0.373793 -0.055739 0.246119 3 H 0.373793 -0.039749 0.528820 0.000580 0.006296 0.002624 4 H -0.039748 0.373793 0.000580 0.528819 0.006296 -0.037325 5 C -0.055739 -0.055739 0.006296 0.006296 4.664026 0.253242 6 O -0.041497 0.246119 0.002624 -0.037325 0.253242 8.188366 7 O 0.246120 -0.041497 -0.037325 0.002623 0.253239 -0.038974 8 H 0.005031 0.005031 -0.000177 -0.000177 0.360189 -0.041543 9 H 0.005031 0.005031 -0.000177 -0.000177 0.360191 -0.041541 7 8 9 1 C 0.246120 0.005031 0.005031 2 C -0.041497 0.005031 0.005031 3 H -0.037325 -0.000177 -0.000177 4 H 0.002623 -0.000177 -0.000177 5 C 0.253239 0.360189 0.360191 6 O -0.038974 -0.041543 -0.041541 7 O 8.188367 -0.041543 -0.041541 8 H -0.041543 0.617293 -0.060782 9 H -0.041541 -0.060782 0.617285 Mulliken charges: 1 1 C 0.063478 2 C 0.063477 3 H 0.165314 4 H 0.165315 5 C 0.207999 6 O -0.489471 7 O -0.489471 8 H 0.156678 9 H 0.156680 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.228792 2 C 0.228792 5 C 0.521357 6 O -0.489471 7 O -0.489471 Electronic spatial extent (au): = 302.7812 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4421 Y= 0.0000 Z= 0.0000 Tot= 0.4421 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0977 YY= -30.8933 ZZ= -29.3111 XY= 0.0000 XZ= -0.0007 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6697 YY= -3.1260 ZZ= -1.5437 XY= 0.0000 XZ= -0.0007 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5001 YYY= 0.0001 ZZZ= 0.0013 XYY= 6.8235 XXY= -0.0001 XXZ= -0.0007 XZZ= -3.9428 YZZ= 0.0000 YYZ= -0.0007 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.4089 YYYY= -158.7182 ZZZZ= -33.6540 XXXY= -0.0001 XXXZ= 0.0073 YYYX= 0.0000 YYYZ= 0.0022 ZZZX= 0.0084 ZZZY= 0.0023 XXYY= -47.7117 XXZZ= -36.4777 YYZZ= -32.9688 XXYZ= 0.0004 YYXZ= 0.0017 ZZXY= 0.0000 N-N= 1.753528333816D+02 E-N=-9.757114401903D+02 KE= 2.646227595880D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.173502 29.027897 2 O -19.173499 29.027820 3 O -10.295733 15.889691 4 O -10.236807 15.875297 5 O -10.236004 15.888010 6 O -1.090606 2.291419 7 O -1.001275 2.777728 8 O -0.765073 1.739510 9 O -0.646124 1.928811 10 O -0.612013 1.724777 11 O -0.533787 1.301577 12 O -0.501757 1.204730 13 O -0.446722 1.660144 14 O -0.436347 1.808208 15 O -0.388872 2.025023 16 O -0.355809 1.399372 17 O -0.349172 2.521866 18 O -0.340690 2.228363 19 O -0.191914 1.991138 20 V 0.037838 1.664348 21 V 0.102710 1.950256 22 V 0.114006 1.025614 23 V 0.121234 1.628419 24 V 0.146617 1.783237 25 V 0.157910 1.345624 26 V 0.166573 1.064094 27 V 0.179237 2.413874 28 V 0.324715 1.870950 29 V 0.383238 2.389756 30 V 0.480140 1.826143 31 V 0.515293 2.416289 32 V 0.523065 1.950922 33 V 0.536044 2.560739 34 V 0.583564 1.892177 35 V 0.596551 2.523356 36 V 0.622842 2.149679 37 V 0.683242 2.095100 38 V 0.734444 2.127190 39 V 0.813728 2.615516 40 V 0.820378 2.624999 41 V 0.836217 2.754777 42 V 0.874066 2.484442 43 V 0.897431 2.612547 44 V 0.969548 3.534350 45 V 0.990034 2.259261 46 V 1.026895 2.788953 47 V 1.051185 2.596186 48 V 1.069506 3.150883 49 V 1.145119 2.834316 50 V 1.202005 2.591622 51 V 1.361580 3.180787 52 V 1.393135 2.543064 53 V 1.411431 2.500036 54 V 1.451101 2.692298 55 V 1.533595 2.855147 56 V 1.578796 2.692868 57 V 1.673674 2.903133 58 V 1.714339 2.723525 59 V 1.869034 3.332865 60 V 1.906649 3.538430 61 V 1.909076 3.938107 62 V 1.938738 3.431891 63 V 1.994804 3.355757 64 V 2.036818 3.789223 65 V 2.178174 3.730091 66 V 2.178861 3.845330 67 V 2.186677 3.415623 68 V 2.215072 3.410470 69 V 2.345565 3.593001 70 V 2.383344 3.667183 71 V 2.522143 3.762832 72 V 2.528627 4.277906 73 V 2.677417 4.351379 74 V 2.705891 4.249250 75 V 2.732329 4.860914 76 V 2.824188 4.585218 77 V 2.876275 4.581221 78 V 3.087148 4.786259 79 V 3.916047 10.585715 80 V 3.976247 10.872836 81 V 4.135184 10.246070 82 V 4.296678 10.181820 83 V 4.349778 9.998810 Total kinetic energy from orbitals= 2.646227595880D+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 -0.019553011 -0.017418002 0.000002764 2 6 -0.019556709 0.017417280 0.000001494 3 1 0.009929561 0.000390726 -0.000001091 4 1 0.009930110 -0.000389699 -0.000001030 5 6 0.035655957 0.000001624 -0.000003940 6 8 -0.002451177 0.012558099 -0.000000161 7 8 -0.002451159 -0.012559143 0.000000737 8 1 -0.005752558 -0.000000675 -0.005678419 9 1 -0.005751015 -0.000000210 0.005679646 ------------------------------------------------------------------- Cartesian Forces: Max 0.035655957 RMS 0.011052923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020173522 RMS 0.006516629 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 --- 0.01058 0.02022 0.02414 0.02645 0.07768 Eigenvalues --- 0.10084 0.11287 0.11661 0.16000 0.16000 Eigenvalues --- 0.22530 0.23581 0.33990 0.33990 0.35120 Eigenvalues --- 0.36195 0.37423 0.37423 0.42898 0.44675 Eigenvalues --- 0.53572 RFO step: Lambda=-5.50183007D-03 EMin= 1.05777000D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02538135 RMS(Int)= 0.00070295 Iteration 2 RMS(Cart)= 0.00065799 RMS(Int)= 0.00024830 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00024830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54221 -0.02017 0.00000 -0.03576 -0.03595 2.50626 R2 2.01914 0.00710 0.00000 0.01868 0.01868 2.03782 R3 2.65074 -0.01012 0.00000 -0.02217 -0.02224 2.62850 R4 2.01914 0.00709 0.00000 0.01868 0.01868 2.03782 R5 2.65075 -0.01012 0.00000 -0.02218 -0.02224 2.62851 R6 2.75740 -0.01478 0.00000 -0.03915 -0.03900 2.71840 R7 2.75741 -0.01478 0.00000 -0.03915 -0.03900 2.71841 R8 2.07347 -0.00182 0.00000 -0.00526 -0.00526 2.06821 R9 2.07347 -0.00182 0.00000 -0.00526 -0.00526 2.06821 A1 2.38574 -0.00819 0.00000 -0.04612 -0.04605 2.33969 A2 1.93064 0.00233 0.00000 0.00735 0.00721 1.93785 A3 1.96681 0.00586 0.00000 0.03877 0.03884 2.00565 A4 2.38575 -0.00819 0.00000 -0.04613 -0.04606 2.33970 A5 1.93063 0.00233 0.00000 0.00735 0.00722 1.93785 A6 1.96680 0.00586 0.00000 0.03877 0.03884 2.00564 A7 1.85286 0.00476 0.00000 0.02879 0.02856 1.88142 A8 1.89150 0.00105 0.00000 0.01441 0.01381 1.90531 A9 1.89151 0.00105 0.00000 0.01441 0.01381 1.90531 A10 1.89150 0.00105 0.00000 0.01442 0.01382 1.90531 A11 1.89150 0.00105 0.00000 0.01441 0.01381 1.90531 A12 2.03666 -0.00780 0.00000 -0.07712 -0.07709 1.95956 A13 1.85532 -0.00471 0.00000 -0.02175 -0.02149 1.83383 A14 1.85532 -0.00471 0.00000 -0.02175 -0.02149 1.83383 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D6 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D7 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D8 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D9 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D10 -2.02870 -0.00417 0.00000 -0.03852 -0.03888 -2.06758 D11 2.02876 0.00417 0.00000 0.03852 0.03888 2.06764 D12 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D13 2.02871 0.00417 0.00000 0.03851 0.03887 2.06758 D14 -2.02877 -0.00417 0.00000 -0.03852 -0.03887 -2.06764 Item Value Threshold Converged? Maximum Force 0.020174 0.000450 NO RMS Force 0.006517 0.000300 NO Maximum Displacement 0.070301 0.001800 NO RMS Displacement 0.025738 0.001200 NO Predicted change in Energy=-2.836796D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985902 0.663132 -0.000130 2 6 0 0.985910 -0.663121 -0.000082 3 1 0 1.760901 1.412970 -0.000239 4 1 0 1.760912 -1.412955 -0.000137 5 6 0 -1.159981 -0.000007 0.000138 6 8 0 -0.312381 -1.162290 0.000066 7 8 0 -0.312390 1.162288 -0.000018 8 1 0 -1.769691 0.000024 0.909025 9 1 0 -1.769934 -0.000041 -0.908585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326253 0.000000 3 H 1.078369 2.216025 0.000000 4 H 2.216028 1.078369 2.825925 0.000000 5 C 2.246011 2.246011 3.244697 3.244694 0.000000 6 O 2.240024 1.390945 3.306125 2.088391 1.438516 7 O 1.390942 2.240023 2.088392 3.306125 1.438520 8 H 2.976503 2.976503 3.910020 3.910018 1.094451 9 H 2.976528 2.976529 3.910050 3.910048 1.094450 6 7 8 9 6 O 0.000000 7 O 2.324579 0.000000 8 H 2.073869 2.073872 0.000000 9 H 2.073868 2.073870 1.817610 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.989728 0.663117 -0.000130 2 6 0 0.989715 -0.663136 -0.000082 3 1 0 1.764738 1.412943 -0.000239 4 1 0 1.764707 -1.412982 -0.000137 5 6 0 -1.156165 0.000010 0.000138 6 8 0 -0.308583 -1.162286 0.000066 7 8 0 -0.308557 1.162293 -0.000018 8 1 0 -1.765875 0.000050 0.909025 9 1 0 -1.766118 -0.000015 -0.908585 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8937586 8.4997320 4.4742543 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 176.9937446124 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= 2.17D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\dioxole B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000008 Ang= 0.00 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) = -267.109869238 A.U. after 11 cycles NFock= 11 Conv=0.33D-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 -0.002459748 0.006067709 0.000000119 2 6 -0.002461547 -0.006068766 0.000000480 3 1 0.002050704 -0.002207825 -0.000000138 4 1 0.002051101 0.002208164 -0.000000277 5 6 0.008985836 0.000000939 -0.000001380 6 8 -0.000762566 0.005645361 -0.000000105 7 8 -0.000764511 -0.005645707 0.000000284 8 1 -0.003319541 0.000000072 0.000225090 9 1 -0.003319728 0.000000054 -0.000224073 ------------------------------------------------------------------- Cartesian Forces: Max 0.008985836 RMS 0.003172309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003670606 RMS 0.001582096 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= -3.31D-03 DEPred=-2.84D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 5.0454D-01 5.0137D-01 Trust test= 1.17D+00 RLast= 1.67D-01 DXMaxT set to 5.01D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01053 0.02038 0.02379 0.02623 0.07374 Eigenvalues --- 0.08577 0.11604 0.11959 0.14041 0.16000 Eigenvalues --- 0.22521 0.24624 0.33106 0.33990 0.34723 Eigenvalues --- 0.36216 0.37423 0.37983 0.42879 0.44665 Eigenvalues --- 0.56842 RFO step: Lambda=-4.02674015D-04 EMin= 1.05250684D-02 Quartic linear search produced a step of 0.23010. Iteration 1 RMS(Cart)= 0.01333719 RMS(Int)= 0.00016842 Iteration 2 RMS(Cart)= 0.00014996 RMS(Int)= 0.00007217 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50626 0.00112 -0.00827 0.00906 0.00073 2.50699 R2 2.03782 -0.00006 0.00430 -0.00331 0.00099 2.03882 R3 2.62850 -0.00136 -0.00512 0.00028 -0.00486 2.62364 R4 2.03782 -0.00006 0.00430 -0.00330 0.00099 2.03882 R5 2.62851 -0.00137 -0.00512 0.00027 -0.00486 2.62364 R6 2.71840 -0.00304 -0.00897 -0.00449 -0.01342 2.70498 R7 2.71841 -0.00304 -0.00897 -0.00450 -0.01343 2.70498 R8 2.06821 0.00204 -0.00121 0.00824 0.00703 2.07524 R9 2.06821 0.00204 -0.00121 0.00824 0.00703 2.07524 A1 2.33969 -0.00247 -0.01060 -0.01314 -0.02372 2.31597 A2 1.93785 -0.00120 0.00166 -0.00581 -0.00418 1.93367 A3 2.00565 0.00367 0.00894 0.01895 0.02790 2.03355 A4 2.33970 -0.00247 -0.01060 -0.01314 -0.02372 2.31598 A5 1.93785 -0.00120 0.00166 -0.00581 -0.00418 1.93366 A6 2.00564 0.00367 0.00894 0.01895 0.02791 2.03355 A7 1.88142 -0.00052 0.00657 -0.00748 -0.00098 1.88044 A8 1.90531 0.00080 0.00318 0.00601 0.00902 1.91434 A9 1.90531 0.00080 0.00318 0.00602 0.00902 1.91434 A10 1.90531 0.00080 0.00318 0.00601 0.00902 1.91433 A11 1.90531 0.00080 0.00318 0.00601 0.00902 1.91433 A12 1.95956 -0.00261 -0.01774 -0.01634 -0.03405 1.92552 A13 1.83383 0.00146 -0.00495 0.00955 0.00468 1.83851 A14 1.83383 0.00146 -0.00494 0.00955 0.00468 1.83850 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D6 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D7 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D8 3.14158 0.00000 0.00000 0.00000 0.00000 3.14157 D9 0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 D10 -2.06758 -0.00110 -0.00895 -0.00625 -0.01530 -2.08288 D11 2.06764 0.00110 0.00895 0.00626 0.01532 2.08296 D12 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 D13 2.06758 0.00110 0.00894 0.00625 0.01531 2.08288 D14 -2.06764 -0.00110 -0.00894 -0.00626 -0.01532 -2.08296 Item Value Threshold Converged? Maximum Force 0.003671 0.000450 NO RMS Force 0.001582 0.000300 NO Maximum Displacement 0.034092 0.001800 NO RMS Displacement 0.013349 0.001200 NO Predicted change in Energy=-3.381245D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.984415 0.663325 -0.000130 2 6 0 0.984423 -0.663317 -0.000082 3 1 0 1.777366 1.394930 -0.000238 4 1 0 1.777379 -1.394915 -0.000138 5 6 0 -1.157523 -0.000006 0.000137 6 8 0 -0.313539 -1.156136 0.000063 7 8 0 -0.313550 1.156133 -0.000020 8 1 0 -1.784738 0.000025 0.901568 9 1 0 -1.784985 -0.000040 -0.901121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326642 0.000000 3 H 1.078895 2.205706 0.000000 4 H 2.205707 1.078895 2.789845 0.000000 5 C 2.242300 2.242301 3.249526 3.249526 0.000000 6 O 2.234978 1.388372 3.298457 2.104508 1.431413 7 O 1.388371 2.234979 2.104508 3.298458 1.431415 8 H 2.986844 2.986845 3.930343 3.930344 1.098169 9 H 2.986874 2.986876 3.930378 3.930379 1.098168 6 7 8 9 6 O 0.000000 7 O 2.312269 0.000000 8 H 2.076979 2.076979 0.000000 9 H 2.076979 2.076978 1.802689 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.988728 0.663322 -0.000129 2 6 0 0.988731 -0.663320 -0.000081 3 1 0 1.781681 1.394924 -0.000237 4 1 0 1.781685 -1.394921 -0.000137 5 6 0 -1.153213 -0.000002 0.000138 6 8 0 -0.309233 -1.156135 0.000064 7 8 0 -0.309235 1.156134 -0.000019 8 1 0 -1.780427 0.000031 0.901568 9 1 0 -1.780674 -0.000034 -0.901120 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8808988 8.5834081 4.4918678 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 177.3272044228 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= 2.19D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\dioxole B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000006 Ang= 0.00 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) = -267.110210888 A.U. after 10 cycles NFock= 10 Conv=0.45D-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 -0.000327977 0.002682737 -0.000000005 2 6 -0.000329100 -0.002682661 0.000000199 3 1 -0.000246082 -0.000440567 0.000000036 4 1 -0.000245974 0.000440631 0.000000022 5 6 0.001537823 0.000000568 -0.000000109 6 8 0.000061413 0.000018682 -0.000000188 7 8 0.000061064 -0.000019090 -0.000000162 8 1 -0.000255559 -0.000000135 0.000502859 9 1 -0.000255607 -0.000000165 -0.000502653 ------------------------------------------------------------------- Cartesian Forces: Max 0.002682737 RMS 0.000819400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002027243 RMS 0.000443299 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= -3.42D-04 DEPred=-3.38D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.55D-02 DXNew= 8.4320D-01 2.2636D-01 Trust test= 1.01D+00 RLast= 7.55D-02 DXMaxT set to 5.01D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01052 0.02036 0.02359 0.02610 0.07284 Eigenvalues --- 0.08684 0.11651 0.12008 0.13586 0.16000 Eigenvalues --- 0.22526 0.25319 0.32132 0.33990 0.34736 Eigenvalues --- 0.36206 0.37423 0.38067 0.42859 0.44300 Eigenvalues --- 0.58357 RFO step: Lambda=-1.75440674D-05 EMin= 1.05155478D-02 Quartic linear search produced a step of 0.04176. Iteration 1 RMS(Cart)= 0.00115403 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50699 0.00203 0.00003 0.00369 0.00372 2.51071 R2 2.03882 -0.00048 0.00004 -0.00122 -0.00118 2.03764 R3 2.62364 -0.00061 -0.00020 -0.00137 -0.00158 2.62206 R4 2.03882 -0.00048 0.00004 -0.00122 -0.00118 2.03764 R5 2.62364 -0.00061 -0.00020 -0.00137 -0.00158 2.62206 R6 2.70498 -0.00014 -0.00056 -0.00067 -0.00123 2.70375 R7 2.70498 -0.00014 -0.00056 -0.00067 -0.00123 2.70376 R8 2.07524 0.00056 0.00029 0.00153 0.00182 2.07706 R9 2.07524 0.00056 0.00029 0.00153 0.00182 2.07706 A1 2.31597 -0.00011 -0.00099 -0.00096 -0.00195 2.31403 A2 1.93367 -0.00010 -0.00017 0.00027 0.00010 1.93376 A3 2.03355 0.00021 0.00117 0.00068 0.00185 2.03539 A4 2.31598 -0.00011 -0.00099 -0.00096 -0.00195 2.31403 A5 1.93366 -0.00010 -0.00017 0.00028 0.00010 1.93376 A6 2.03355 0.00021 0.00117 0.00068 0.00185 2.03539 A7 1.88044 0.00084 -0.00004 0.00322 0.00318 1.88362 A8 1.91434 -0.00023 0.00038 -0.00090 -0.00052 1.91381 A9 1.91434 -0.00023 0.00038 -0.00090 -0.00053 1.91381 A10 1.91433 -0.00023 0.00038 -0.00090 -0.00052 1.91381 A11 1.91433 -0.00023 0.00038 -0.00090 -0.00052 1.91381 A12 1.92552 0.00009 -0.00142 0.00042 -0.00100 1.92452 A13 1.83851 -0.00032 0.00020 -0.00189 -0.00169 1.83681 A14 1.83850 -0.00032 0.00020 -0.00189 -0.00169 1.83681 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 D6 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D7 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 D8 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D9 0.00004 0.00000 0.00000 0.00001 0.00001 0.00004 D10 -2.08288 -0.00009 -0.00064 -0.00031 -0.00095 -2.08383 D11 2.08296 0.00009 0.00064 0.00032 0.00096 2.08392 D12 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D13 2.08288 0.00009 0.00064 0.00031 0.00095 2.08383 D14 -2.08296 -0.00009 -0.00064 -0.00031 -0.00096 -2.08392 Item Value Threshold Converged? Maximum Force 0.002027 0.000450 NO RMS Force 0.000443 0.000300 NO Maximum Displacement 0.003514 0.001800 NO RMS Displacement 0.001154 0.001200 YES Predicted change in Energy=-9.330459D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983223 0.664310 -0.000129 2 6 0 0.983229 -0.664301 -0.000081 3 1 0 1.777137 1.393948 -0.000237 4 1 0 1.777149 -1.393933 -0.000137 5 6 0 -1.155664 -0.000006 0.000136 6 8 0 -0.313903 -1.156953 0.000060 7 8 0 -0.313913 1.156950 -0.000023 8 1 0 -1.783880 0.000024 0.902046 9 1 0 -1.784130 -0.000041 -0.901598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328610 0.000000 3 H 1.078273 2.206055 0.000000 4 H 2.206056 1.078273 2.787881 0.000000 5 C 2.239677 2.239677 3.247219 3.247218 0.000000 6 O 2.235964 1.387537 3.298416 2.104439 1.430764 7 O 1.387536 2.235963 2.104438 3.298416 1.430766 8 H 2.985306 2.985306 3.929120 3.929119 1.099135 9 H 2.985339 2.985340 3.929158 3.929158 1.099133 6 7 8 9 6 O 0.000000 7 O 2.313902 0.000000 8 H 2.076777 2.076778 0.000000 9 H 2.076776 2.076777 1.803644 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.987742 0.664302 -0.000127 2 6 0 0.987738 -0.664308 -0.000079 3 1 0 1.781662 1.393935 -0.000235 4 1 0 1.781653 -1.393946 -0.000135 5 6 0 -1.151150 0.000003 0.000138 6 8 0 -0.309398 -1.156950 0.000062 7 8 0 -0.309391 1.156952 -0.000021 8 1 0 -1.779366 0.000037 0.902048 9 1 0 -1.779616 -0.000027 -0.901596 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8976076 8.5705956 4.4927589 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 177.3461402844 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\dioxole B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 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) = -267.110218565 A.U. after 8 cycles NFock= 8 Conv=0.23D-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 0.000099500 0.000010044 0.000000081 2 6 0.000099117 -0.000010277 0.000000037 3 1 0.000019383 -0.000046103 0.000000006 4 1 0.000019461 0.000046119 0.000000004 5 6 -0.000702651 0.000000289 0.000000020 6 8 0.000182717 0.000169763 -0.000000149 7 8 0.000182082 -0.000169884 -0.000000153 8 1 0.000050224 0.000000030 0.000032035 9 1 0.000050166 0.000000019 -0.000031882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702651 RMS 0.000155153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000375563 RMS 0.000104493 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.68D-06 DEPred=-9.33D-06 R= 8.23D-01 TightC=F SS= 1.41D+00 RLast= 8.20D-03 DXNew= 8.4320D-01 2.4600D-02 Trust test= 8.23D-01 RLast= 8.20D-03 DXMaxT set to 5.01D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01051 0.02036 0.02358 0.02609 0.07262 Eigenvalues --- 0.09017 0.11674 0.12031 0.12762 0.16000 Eigenvalues --- 0.22527 0.28318 0.33666 0.33990 0.35172 Eigenvalues --- 0.36211 0.37423 0.37618 0.42860 0.45269 Eigenvalues --- 0.57545 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.11525761D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85046 0.14954 Iteration 1 RMS(Cart)= 0.00036442 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51071 -0.00015 -0.00056 0.00038 -0.00018 2.51053 R2 2.03764 -0.00002 0.00018 -0.00024 -0.00006 2.03758 R3 2.62206 0.00007 0.00024 -0.00018 0.00006 2.62212 R4 2.03764 -0.00002 0.00018 -0.00024 -0.00006 2.03758 R5 2.62206 0.00007 0.00024 -0.00018 0.00006 2.62212 R6 2.70375 0.00013 0.00018 0.00015 0.00034 2.70409 R7 2.70376 0.00013 0.00018 0.00015 0.00034 2.70409 R8 2.07706 0.00000 -0.00027 0.00027 0.00000 2.07707 R9 2.07706 0.00000 -0.00027 0.00027 0.00000 2.07706 A1 2.31403 -0.00002 0.00029 -0.00037 -0.00008 2.31395 A2 1.93376 -0.00006 -0.00001 -0.00023 -0.00024 1.93352 A3 2.03539 0.00008 -0.00028 0.00060 0.00032 2.03571 A4 2.31403 -0.00002 0.00029 -0.00037 -0.00008 2.31395 A5 1.93376 -0.00006 -0.00002 -0.00023 -0.00024 1.93352 A6 2.03539 0.00008 -0.00028 0.00060 0.00032 2.03571 A7 1.88362 -0.00038 -0.00048 -0.00070 -0.00117 1.88245 A8 1.91381 0.00008 0.00008 0.00000 0.00007 1.91389 A9 1.91381 0.00008 0.00008 0.00000 0.00008 1.91389 A10 1.91381 0.00008 0.00008 0.00000 0.00007 1.91389 A11 1.91381 0.00008 0.00008 0.00000 0.00008 1.91389 A12 1.92452 0.00005 0.00015 0.00068 0.00083 1.92534 A13 1.83681 0.00025 0.00025 0.00057 0.00083 1.83764 A14 1.83681 0.00025 0.00025 0.00057 0.00083 1.83764 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D6 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D7 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D8 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D9 0.00004 0.00000 0.00000 0.00001 0.00000 0.00005 D10 -2.08383 0.00008 0.00014 0.00042 0.00056 -2.08327 D11 2.08392 -0.00008 -0.00014 -0.00041 -0.00055 2.08336 D12 -0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00005 D13 2.08383 -0.00008 -0.00014 -0.00042 -0.00056 2.08327 D14 -2.08392 0.00008 0.00014 0.00041 0.00055 -2.08336 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.001280 0.001800 YES RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-6.531212D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3286 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0783 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3875 -DE/DX = 0.0001 ! ! R4 R(2,4) 1.0783 -DE/DX = 0.0 ! ! R5 R(2,6) 1.3875 -DE/DX = 0.0001 ! ! R6 R(5,6) 1.4308 -DE/DX = 0.0001 ! ! R7 R(5,7) 1.4308 -DE/DX = 0.0001 ! ! R8 R(5,8) 1.0991 -DE/DX = 0.0 ! ! R9 R(5,9) 1.0991 -DE/DX = 0.0 ! ! A1 A(2,1,3) 132.584 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.7966 -DE/DX = -0.0001 ! ! A3 A(3,1,7) 116.6195 -DE/DX = 0.0001 ! ! A4 A(1,2,4) 132.584 -DE/DX = 0.0 ! ! A5 A(1,2,6) 110.7965 -DE/DX = -0.0001 ! ! A6 A(4,2,6) 116.6194 -DE/DX = 0.0001 ! ! A7 A(6,5,7) 107.9234 -DE/DX = -0.0004 ! ! A8 A(6,5,8) 109.6533 -DE/DX = 0.0001 ! ! A9 A(6,5,9) 109.6533 -DE/DX = 0.0001 ! ! A10 A(7,5,8) 109.6533 -DE/DX = 0.0001 ! ! A11 A(7,5,9) 109.6533 -DE/DX = 0.0001 ! ! A12 A(8,5,9) 110.2666 -DE/DX = 0.0001 ! ! A13 A(2,6,5) 105.2417 -DE/DX = 0.0002 ! ! A14 A(1,7,5) 105.2417 -DE/DX = 0.0002 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -179.9996 -DE/DX = 0.0 ! ! D3 D(7,1,2,4) 179.9996 -DE/DX = 0.0 ! ! D4 D(7,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,7,5) 0.0015 -DE/DX = 0.0 ! ! D6 D(3,1,7,5) -179.9988 -DE/DX = 0.0 ! ! D7 D(1,2,6,5) -0.0016 -DE/DX = 0.0 ! ! D8 D(4,2,6,5) 179.9988 -DE/DX = 0.0 ! ! D9 D(7,5,6,2) 0.0025 -DE/DX = 0.0 ! ! D10 D(8,5,6,2) -119.3947 -DE/DX = 0.0001 ! ! D11 D(9,5,6,2) 119.3996 -DE/DX = -0.0001 ! ! D12 D(6,5,7,1) -0.0024 -DE/DX = 0.0 ! ! D13 D(8,5,7,1) 119.3947 -DE/DX = -0.0001 ! ! D14 D(9,5,7,1) -119.3996 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983223 0.664310 -0.000129 2 6 0 0.983229 -0.664301 -0.000081 3 1 0 1.777137 1.393948 -0.000237 4 1 0 1.777149 -1.393933 -0.000137 5 6 0 -1.155664 -0.000006 0.000136 6 8 0 -0.313903 -1.156953 0.000060 7 8 0 -0.313913 1.156950 -0.000023 8 1 0 -1.783880 0.000024 0.902046 9 1 0 -1.784130 -0.000041 -0.901598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328610 0.000000 3 H 1.078273 2.206055 0.000000 4 H 2.206056 1.078273 2.787881 0.000000 5 C 2.239677 2.239677 3.247219 3.247218 0.000000 6 O 2.235964 1.387537 3.298416 2.104439 1.430764 7 O 1.387536 2.235963 2.104438 3.298416 1.430766 8 H 2.985306 2.985306 3.929120 3.929119 1.099135 9 H 2.985339 2.985340 3.929158 3.929158 1.099133 6 7 8 9 6 O 0.000000 7 O 2.313902 0.000000 8 H 2.076777 2.076778 0.000000 9 H 2.076776 2.076777 1.803644 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.987742 0.664302 -0.000127 2 6 0 0.987738 -0.664308 -0.000079 3 1 0 1.781662 1.393935 -0.000235 4 1 0 1.781653 -1.393946 -0.000135 5 6 0 -1.151150 0.000003 0.000138 6 8 0 -0.309398 -1.156950 0.000062 7 8 0 -0.309391 1.156952 -0.000021 8 1 0 -1.779366 0.000037 0.902048 9 1 0 -1.779616 -0.000027 -0.901596 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8976076 8.5705956 4.4927589 ********************************************************************** 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 -- -19.17673 -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 -- -0.35748 -0.35381 -0.34747 -0.19198 Alpha virt. eigenvalues -- 0.04242 0.11206 0.11862 0.12951 0.14384 Alpha virt. eigenvalues -- 0.16597 0.16702 0.19002 0.32781 0.39141 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 0.82908 0.86856 0.89962 0.97004 Alpha virt. eigenvalues -- 1.00043 1.03208 1.05836 1.06479 1.13706 Alpha virt. eigenvalues -- 1.21242 1.34426 1.38942 1.40198 1.45634 Alpha virt. eigenvalues -- 1.51159 1.57588 1.69490 1.70469 1.89267 Alpha virt. eigenvalues -- 1.90803 1.93534 1.97313 1.98175 2.04102 Alpha virt. eigenvalues -- 2.18563 2.20267 2.21277 2.21967 2.36802 Alpha virt. eigenvalues -- 2.42629 2.54795 2.55006 2.67393 2.73092 Alpha virt. eigenvalues -- 2.73602 2.85795 2.90600 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 -- -19.17673 -19.17672 -10.29318 -10.23437 -10.23346 1 1 C 1S 0.00001 -0.00001 -0.00009 0.70185 -0.70211 2 2S 0.00018 0.00023 -0.00033 0.03424 -0.03498 3 2PX -0.00030 -0.00019 -0.00005 -0.00077 0.00079 4 2PY 0.00008 0.00014 0.00016 0.00045 0.00009 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00182 -0.00118 0.00051 -0.00463 0.01152 7 3PX 0.00167 0.00041 -0.00113 0.00008 0.00015 8 3PY -0.00014 -0.00053 -0.00081 -0.00019 -0.00287 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00012 0.00004 0.00018 -0.00652 0.00616 11 4YY 0.00014 -0.00003 -0.00001 -0.00659 0.00628 12 4ZZ 0.00003 -0.00002 -0.00013 -0.00698 0.00680 13 4XY -0.00004 -0.00011 0.00002 -0.00002 -0.00003 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 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-0.00005 -0.00009 -0.00003 -0.00013 -0.00176 81 2S -0.00071 -0.00155 -0.00111 -0.00396 -0.00309 82 9 H 1S -0.00005 -0.00009 -0.00003 -0.00013 -0.00176 83 2S -0.00071 -0.00155 -0.00111 -0.00396 -0.00309 56 57 58 59 60 56 3PX 0.14537 57 3PY 0.00000 0.26881 58 3PZ 0.00000 0.00000 0.43289 59 4XX 0.00000 0.00000 0.00000 0.00096 60 4YY 0.00000 0.00000 0.00000 -0.00013 0.00297 61 4ZZ 0.00000 0.00000 0.00000 0.00003 -0.00009 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 O 1S 0.00000 0.00002 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00055 0.00000 0.00000 0.00000 67 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 -0.00603 0.00000 0.00000 0.00001 69 2PZ 0.00000 0.00000 0.00038 0.00000 0.00000 70 3S 0.00000 -0.00520 0.00000 -0.00001 -0.00027 71 3PX 0.00023 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 -0.02492 0.00000 -0.00014 0.00002 73 3PZ 0.00000 0.00000 0.00362 0.00000 0.00000 74 4XX 0.00000 -0.00014 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00002 0.00000 0.00000 0.00003 76 4ZZ 0.00000 0.00003 0.00000 0.00000 0.00000 77 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 80 8 H 1S -0.00169 -0.00056 -0.00337 0.00005 0.00000 81 2S -0.00440 -0.00339 -0.01698 0.00033 -0.00025 82 9 H 1S -0.00169 -0.00056 -0.00337 0.00005 0.00000 83 2S -0.00441 -0.00339 -0.01698 0.00033 -0.00025 61 62 63 64 65 61 4ZZ 0.00056 62 4XY 0.00000 0.00166 63 4XZ 0.00000 0.00000 0.00057 64 4YZ 0.00000 0.00000 0.00000 0.00149 65 7 O 1S 0.00000 0.00000 0.00000 0.00000 2.07541 66 2S 0.00000 0.00000 0.00000 0.00000 -0.04166 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00001 0.00000 0.00000 0.00000 -0.04038 71 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 72 3PY 0.00003 0.00000 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00060 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00043 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00038 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00002 0.00005 0.00001 0.00000 81 2S 0.00005 -0.00003 0.00017 -0.00007 0.00004 82 9 H 1S 0.00000 0.00002 0.00005 0.00001 0.00000 83 2S 0.00005 -0.00003 0.00017 -0.00007 0.00004 66 67 68 69 70 66 2S 0.50625 67 2PX 0.00000 0.53785 68 2PY 0.00000 0.00000 0.65997 69 2PZ 0.00000 0.00000 0.00000 0.83129 70 3S 0.44778 0.00000 0.00000 0.00000 0.72532 71 3PX 0.00000 0.13901 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.21067 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.29908 0.00000 74 4XX 0.00178 0.00000 0.00000 0.00000 0.00158 75 4YY -0.00420 0.00000 0.00000 0.00000 -0.01161 76 4ZZ -0.00581 0.00000 0.00000 0.00000 -0.00751 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S -0.00005 -0.00009 -0.00003 -0.00013 -0.00176 81 2S -0.00071 -0.00155 -0.00111 -0.00396 -0.00309 82 9 H 1S -0.00005 -0.00009 -0.00003 -0.00013 -0.00176 83 2S -0.00071 -0.00155 -0.00111 -0.00396 -0.00309 71 72 73 74 75 71 3PX 0.14537 72 3PY 0.00000 0.26881 73 3PZ 0.00000 0.00000 0.43289 74 4XX 0.00000 0.00000 0.00000 0.00096 75 4YY 0.00000 0.00000 0.00000 -0.00013 0.00297 76 4ZZ 0.00000 0.00000 0.00000 0.00003 -0.00009 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S -0.00169 -0.00056 -0.00337 0.00005 0.00000 81 2S -0.00440 -0.00339 -0.01699 0.00033 -0.00025 82 9 H 1S -0.00169 -0.00056 -0.00337 0.00005 0.00000 83 2S -0.00441 -0.00339 -0.01698 0.00033 -0.00025 76 77 78 79 80 76 4ZZ 0.00056 77 4XY 0.00000 0.00166 78 4XZ 0.00000 0.00000 0.00057 79 4YZ 0.00000 0.00000 0.00000 0.00149 80 8 H 1S 0.00000 0.00002 0.00005 0.00001 0.22389 81 2S 0.00005 -0.00003 0.00017 -0.00007 0.11775 82 9 H 1S 0.00000 0.00002 0.00005 0.00001 -0.00073 83 2S 0.00005 -0.00003 0.00017 -0.00007 -0.01239 81 82 83 81 2S 0.17952 82 9 H 1S -0.01239 0.22389 83 2S -0.04743 0.11775 0.17951 Gross orbital populations: 1 1 1 C 1S 1.99164 2 2S 0.70734 3 2PX 0.62357 4 2PY 0.77072 5 2PZ 0.64676 6 3S 0.44673 7 3PX 0.11215 8 3PY 0.16160 9 3PZ 0.44323 10 4XX 0.01375 11 4YY 0.00876 12 4ZZ -0.02655 13 4XY 0.02049 14 4XZ 0.00906 15 4YZ 0.00919 16 2 C 1S 1.99164 17 2S 0.70734 18 2PX 0.62357 19 2PY 0.77072 20 2PZ 0.64676 21 3S 0.44673 22 3PX 0.11215 23 3PY 0.16160 24 3PZ 0.44324 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 H 1S 0.52711 32 2S 0.30798 33 4 H 1S 0.52711 34 2S 0.30798 35 5 C 1S 1.99192 36 2S 0.71028 37 2PX 0.66454 38 2PY 0.52890 39 2PZ 0.78820 40 3S 0.45776 41 3PX 0.17376 42 3PY 0.09750 43 3PZ 0.30554 44 4XX 0.00400 45 4YY 0.00326 46 4ZZ 0.00679 47 4XY 0.02538 48 4XZ 0.02358 49 4YZ 0.01033 50 6 O 1S 1.99237 51 2S 0.90166 52 2PX 0.81652 53 2PY 0.95714 54 2PZ 1.13825 55 3S 1.00015 56 3PX 0.40190 57 3PY 0.56071 58 3PZ 0.69321 59 4XX 0.01052 60 4YY 0.00015 61 4ZZ -0.01463 62 4XY 0.01100 63 4XZ 0.00467 64 4YZ 0.00377 65 7 O 1S 1.99237 66 2S 0.90166 67 2PX 0.81652 68 2PY 0.95714 69 2PZ 1.13825 70 3S 1.00015 71 3PX 0.40190 72 3PY 0.56071 73 3PZ 0.69321 74 4XX 0.01052 75 4YY 0.00015 76 4ZZ -0.01463 77 4XY 0.01100 78 4XZ 0.00467 79 4YZ 0.00377 80 8 H 1S 0.54037 81 2S 0.31284 82 9 H 1S 0.54037 83 2S 0.31284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.815484 0.635540 0.372818 -0.041709 -0.059906 -0.044222 2 C 0.635540 4.815485 -0.041709 0.372818 -0.059906 0.249929 3 H 0.372818 -0.041709 0.529374 0.000813 0.006326 0.002725 4 H -0.041709 0.372818 0.000813 0.529374 0.006326 -0.034933 5 C -0.059906 -0.059906 0.006326 0.006326 4.648241 0.263299 6 O -0.044222 0.249929 0.002725 -0.034933 0.263299 8.165642 7 O 0.249929 -0.044222 -0.034933 0.002725 0.263299 -0.040065 8 H 0.005254 0.005254 -0.000162 -0.000162 0.362024 -0.042493 9 H 0.005254 0.005254 -0.000162 -0.000162 0.362027 -0.042490 7 8 9 1 C 0.249929 0.005254 0.005254 2 C -0.044222 0.005254 0.005254 3 H -0.034933 -0.000162 -0.000162 4 H 0.002725 -0.000162 -0.000162 5 C 0.263299 0.362024 0.362027 6 O -0.040065 -0.042493 -0.042490 7 O 8.165643 -0.042493 -0.042490 8 H -0.042493 0.638919 -0.072932 9 H -0.042490 -0.072932 0.638907 Mulliken charges: 1 1 C 0.061557 2 C 0.061557 3 H 0.164909 4 H 0.164909 5 C 0.208269 6 O -0.477394 7 O -0.477394 8 H 0.146791 9 H 0.146795 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226467 2 C 0.226467 5 C 0.501855 6 O -0.477394 7 O -0.477394 Electronic spatial extent (au): = 298.1013 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5849 Y= 0.0000 Z= 0.0000 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1250 YY= -30.9154 ZZ= -29.4399 XY= 0.0000 XZ= -0.0007 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7018 YY= -3.0886 ZZ= -1.6132 XY= 0.0000 XZ= -0.0007 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5824 YYY= -0.0001 ZZZ= 0.0010 XYY= 6.3305 XXY= 0.0000 XXZ= -0.0007 XZZ= -3.4844 YZZ= 0.0000 YYZ= -0.0006 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5154 YYYY= -155.9875 ZZZZ= -33.6552 XXXY= 0.0001 XXXZ= 0.0067 YYYX= -0.0001 YYYZ= 0.0021 ZZZX= 0.0083 ZZZY= 0.0023 XXYY= -47.2366 XXZZ= -36.6946 YYZZ= -32.2132 XXYZ= 0.0004 YYXZ= 0.0017 ZZXY= 0.0000 N-N= 1.773461402844D+02 E-N=-9.797038756216D+02 KE= 2.647842859100D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176726 29.026823 2 O -19.176723 29.026993 3 O -10.293185 15.888617 4 O -10.234369 15.873613 5 O -10.233459 15.887531 6 O -1.107625 2.295344 7 O -1.013734 2.786314 8 O -0.770241 1.766514 9 O -0.649676 1.924990 10 O -0.614698 1.770091 11 O -0.538740 1.341622 12 O -0.501862 1.253864 13 O -0.451662 1.616616 14 O -0.443381 1.787963 15 O -0.389208 2.026112 16 O -0.357478 2.535421 17 O -0.353814 1.352008 18 O -0.347467 2.236399 19 O -0.191976 1.995308 20 V 0.042418 1.664943 21 V 0.112057 1.840107 22 V 0.118616 1.008534 23 V 0.129509 1.348550 24 V 0.143844 1.909495 25 V 0.165974 1.422636 26 V 0.167022 1.107916 27 V 0.190021 2.555755 28 V 0.327813 1.716798 29 V 0.391413 2.440624 30 V 0.483864 1.792961 31 V 0.518110 1.930687 32 V 0.526154 2.582165 33 V 0.546606 2.673590 34 V 0.585893 1.861138 35 V 0.605871 2.605324 36 V 0.622588 2.152745 37 V 0.670709 2.040769 38 V 0.730503 2.069393 39 V 0.813402 2.645837 40 V 0.813471 2.558867 41 V 0.829085 2.799634 42 V 0.868557 2.450719 43 V 0.899615 2.675313 44 V 0.970039 3.538364 45 V 1.000429 2.407209 46 V 1.032082 2.468131 47 V 1.058357 2.711856 48 V 1.064791 3.192332 49 V 1.137058 2.683814 50 V 1.212424 2.708585 51 V 1.344261 3.220581 52 V 1.389424 2.541239 53 V 1.401976 2.492496 54 V 1.456337 2.705910 55 V 1.511594 2.854712 56 V 1.575877 2.707601 57 V 1.694897 2.857711 58 V 1.704691 2.715769 59 V 1.892674 3.538140 60 V 1.908035 3.769523 61 V 1.935341 3.487330 62 V 1.973132 3.349177 63 V 1.981752 3.725505 64 V 2.041024 3.725944 65 V 2.185629 3.700323 66 V 2.202672 3.900797 67 V 2.212771 3.449348 68 V 2.219672 3.422858 69 V 2.368025 3.618263 70 V 2.426286 3.728112 71 V 2.547952 4.371603 72 V 2.550055 3.799369 73 V 2.673928 4.398895 74 V 2.730924 4.887152 75 V 2.736024 4.359408 76 V 2.857946 4.565452 77 V 2.905999 4.700536 78 V 3.104392 4.803468 79 V 3.928340 10.624479 80 V 4.016959 11.007299 81 V 4.148087 10.351242 82 V 4.294239 10.115825 83 V 4.342262 10.010239 Total kinetic energy from orbitals= 2.647842859100D+02 1|1| IMPERIAL COLLEGE-CHWS-283|FOpt|RB3LYP|6-31G(d)|C3H4O2|CJC415|25-J an-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,0.9832229602,0.6 643096058,-0.000129203|C,0.983229171,-0.6643008216,-0.0000814118|H,1.7 771372329,1.3939484122,-0.000236642|H,1.7771493456,-1.3939330468,-0.00 01366026|C,-1.1556641323,-0.0000058617,0.0001360402|O,-0.3139034697,-1 .1569526692,0.0000600188|O,-0.3139133526,1.1569495831,-0.0000229031|H, -1.7838797961,0.0000238838,0.9020462553|H,-1.7841303991,-0.0000406956, -0.9015979218||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1102186|RMSD =2.293e-009|RMSF=1.552e-004|Dipole=0.2301225,0.0000006,-0.0000053|Quad rupole=3.4956742,-2.2963312,-1.1993429,0.0000273,-0.0004981,0.0000391| PG=C01 [X(C3H4O2)]||@ WE THE UNWILLING LED BY THE UNQUALIFIED HAVE BEEN DOING THE UNBELIEVABLE SO LONG WITH SO LITTLE THAT WE NOW ATTEMPT THE IMPOSSIBLE WITH NOTHING. -- ANONYMOUS Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 14:38:05 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\dioxole B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9832229602,0.6643096058,-0.000129203 C,0,0.983229171,-0.6643008216,-0.0000814118 H,0,1.7771372329,1.3939484122,-0.000236642 H,0,1.7771493456,-1.3939330468,-0.0001366026 C,0,-1.1556641323,-0.0000058617,0.0001360402 O,0,-0.3139034697,-1.1569526692,0.0000600188 O,0,-0.3139133526,1.1569495831,-0.0000229031 H,0,-1.7838797961,0.0000238838,0.9020462553 H,0,-1.7841303991,-0.0000406956,-0.9015979218 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3286 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0783 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3875 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0783 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.3875 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.4308 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.4308 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0991 calculate D2E/DX2 analytically ! ! R9 R(5,9) 1.0991 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 132.584 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 110.7966 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 116.6195 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 132.584 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 110.7965 calculate D2E/DX2 analytically ! ! A6 A(4,2,6) 116.6194 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 107.9234 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 109.6533 calculate D2E/DX2 analytically ! ! A9 A(6,5,9) 109.6533 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 109.6533 calculate D2E/DX2 analytically ! ! A11 A(7,5,9) 109.6533 calculate D2E/DX2 analytically ! ! A12 A(8,5,9) 110.2666 calculate D2E/DX2 analytically ! ! A13 A(2,6,5) 105.2417 calculate D2E/DX2 analytically ! ! A14 A(1,7,5) 105.2417 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -179.9996 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,4) 179.9996 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,5) 0.0015 calculate D2E/DX2 analytically ! ! D6 D(3,1,7,5) -179.9988 calculate D2E/DX2 analytically ! ! D7 D(1,2,6,5) -0.0016 calculate D2E/DX2 analytically ! ! D8 D(4,2,6,5) 179.9988 calculate D2E/DX2 analytically ! ! D9 D(7,5,6,2) 0.0025 calculate D2E/DX2 analytically ! ! D10 D(8,5,6,2) -119.3947 calculate D2E/DX2 analytically ! ! D11 D(9,5,6,2) 119.3996 calculate D2E/DX2 analytically ! ! D12 D(6,5,7,1) -0.0024 calculate D2E/DX2 analytically ! ! D13 D(8,5,7,1) 119.3947 calculate D2E/DX2 analytically ! ! D14 D(9,5,7,1) -119.3996 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 0.983223 0.664310 -0.000129 2 6 0 0.983229 -0.664301 -0.000081 3 1 0 1.777137 1.393948 -0.000237 4 1 0 1.777149 -1.393933 -0.000137 5 6 0 -1.155664 -0.000006 0.000136 6 8 0 -0.313903 -1.156953 0.000060 7 8 0 -0.313913 1.156950 -0.000023 8 1 0 -1.783880 0.000024 0.902046 9 1 0 -1.784130 -0.000041 -0.901598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328610 0.000000 3 H 1.078273 2.206055 0.000000 4 H 2.206056 1.078273 2.787881 0.000000 5 C 2.239677 2.239677 3.247219 3.247218 0.000000 6 O 2.235964 1.387537 3.298416 2.104439 1.430764 7 O 1.387536 2.235963 2.104438 3.298416 1.430766 8 H 2.985306 2.985306 3.929120 3.929119 1.099135 9 H 2.985339 2.985340 3.929158 3.929158 1.099133 6 7 8 9 6 O 0.000000 7 O 2.313902 0.000000 8 H 2.076777 2.076778 0.000000 9 H 2.076776 2.076777 1.803644 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.987742 0.664302 -0.000127 2 6 0 0.987738 -0.664308 -0.000079 3 1 0 1.781662 1.393935 -0.000235 4 1 0 1.781653 -1.393946 -0.000135 5 6 0 -1.151150 0.000003 0.000138 6 8 0 -0.309398 -1.156950 0.000062 7 8 0 -0.309391 1.156952 -0.000021 8 1 0 -1.779366 0.000037 0.902048 9 1 0 -1.779616 -0.000027 -0.901596 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8976076 8.5705956 4.4927589 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.866561651891 1.255349680579 -0.000240407005 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.866561651891 1.255349680579 -0.000240407005 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.866561651891 1.255349680579 -0.000240407005 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.866561651891 1.255349680579 -0.000240407005 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.866554598135 -1.255360164584 -0.000150094748 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 1.866554598135 -1.255360164584 -0.000150094748 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 1.866554598135 -1.255360164584 -0.000150094748 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.866554598135 -1.255360164584 -0.000150094748 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 3.366852519623 2.634155972182 -0.000443437313 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 3.366852519623 2.634155972182 -0.000443437313 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 3.366835980374 -2.634176476240 -0.000254390272 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 3.366835980374 -2.634176476240 -0.000254390272 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 -2.175358577295 0.000005631308 0.000260829907 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 C5 Shell 14 SP 3 bf 36 - 39 -2.175358577295 0.000005631308 0.000260829907 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 C5 Shell 15 SP 1 bf 40 - 43 -2.175358577295 0.000005631308 0.000260829907 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 -2.175358577295 0.000005631308 0.000260829907 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 17 S 6 bf 50 - 50 -0.584677818335 -2.186318890008 0.000117170351 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 O6 Shell 18 SP 3 bf 51 - 54 -0.584677818335 -2.186318890008 0.000117170351 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 O6 Shell 19 SP 1 bf 55 - 58 -0.584677818335 -2.186318890008 0.000117170351 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 20 D 1 bf 59 - 64 -0.584677818335 -2.186318890008 0.000117170351 0.8000000000D+00 0.1000000000D+01 Atom O7 Shell 21 S 6 bf 65 - 65 -0.584663768780 2.186322665017 -0.000039529295 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O7 Shell 22 SP 3 bf 66 - 69 -0.584663768780 2.186322665017 -0.000039529295 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O7 Shell 23 SP 1 bf 70 - 73 -0.584663768780 2.186322665017 -0.000039529295 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 24 D 1 bf 74 - 79 -0.584663768780 2.186322665017 -0.000039529295 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -3.362514133750 0.000070726929 1.704624133066 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -3.362514133750 0.000070726929 1.704624133066 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -3.362987705706 -0.000051306772 -1.703769402848 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -3.362987705706 -0.000051306772 -1.703769402848 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 177.3461402844 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\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) = -267.110218565 A.U. after 1 cycles NFock= 1 Conv=0.31D-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. 22 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= 3.11D-15 Solved reduced A of dimension 160 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 -- -19.17673 -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 -- -0.35748 -0.35381 -0.34747 -0.19198 Alpha virt. eigenvalues -- 0.04242 0.11206 0.11862 0.12951 0.14384 Alpha virt. eigenvalues -- 0.16597 0.16702 0.19002 0.32781 0.39141 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 0.82908 0.86856 0.89962 0.97004 Alpha virt. eigenvalues -- 1.00043 1.03208 1.05836 1.06479 1.13706 Alpha virt. eigenvalues -- 1.21242 1.34426 1.38942 1.40198 1.45634 Alpha virt. eigenvalues -- 1.51159 1.57588 1.69490 1.70469 1.89267 Alpha virt. eigenvalues -- 1.90803 1.93534 1.97313 1.98175 2.04102 Alpha virt. eigenvalues -- 2.18563 2.20267 2.21277 2.21967 2.36802 Alpha virt. eigenvalues -- 2.42629 2.54795 2.55006 2.67393 2.73092 Alpha virt. eigenvalues -- 2.73602 2.85795 2.90600 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 -- -19.17673 -19.17672 -10.29318 -10.23437 -10.23346 1 1 C 1S -0.00001 -0.00001 -0.00009 0.70179 0.70217 2 2S -0.00017 0.00023 -0.00033 0.03424 0.03498 3 2PX 0.00030 -0.00020 -0.00005 -0.00077 -0.00079 4 2PY -0.00007 0.00014 0.00016 0.00045 -0.00009 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00178 -0.00124 0.00051 -0.00463 -0.01152 7 3PX -0.00165 0.00047 -0.00113 0.00008 -0.00015 8 3PY 0.00012 -0.00053 -0.00081 -0.00019 0.00287 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00012 0.00004 0.00018 -0.00652 -0.00616 11 4YY -0.00015 -0.00002 -0.00001 -0.00659 -0.00628 12 4ZZ -0.00004 -0.00002 -0.00013 -0.00698 -0.00680 13 4XY 0.00004 -0.00011 0.00002 -0.00002 0.00003 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 0.70182 -0.70213 17 2S 0.00018 0.00022 -0.00033 0.03424 -0.03498 18 2PX -0.00031 -0.00019 -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 -0.00183 -0.00117 0.00051 -0.00463 0.01152 22 3PX 0.00167 0.00040 -0.00113 0.00008 0.00015 23 3PY 0.00014 0.00052 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 H 1S 0.00002 0.00012 0.00008 -0.00043 -0.00031 32 2S 0.00029 0.00012 0.00067 0.00120 0.00119 33 4 H 1S -0.00001 0.00012 0.00008 -0.00043 0.00031 34 2S -0.00028 0.00013 0.00067 0.00120 -0.00119 35 5 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 36 2S 0.00001 0.00035 0.04858 -0.00047 0.00000 37 2PX 0.00001 0.00028 0.00103 0.00018 0.00000 38 2PY -0.00042 0.00001 0.00000 0.00000 -0.00003 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.00006 -0.00279 -0.01331 0.00274 0.00000 41 3PX -0.00002 -0.00082 -0.00030 0.00180 0.00000 42 3PY 0.00121 -0.00003 0.00000 0.00000 -0.00042 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00000 0.00018 -0.00871 0.00030 0.00000 45 4YY 0.00001 0.00039 -0.00872 0.00005 0.00000 46 4ZZ 0.00000 0.00003 -0.00881 -0.00014 0.00000 47 4XY -0.00020 0.00000 0.00000 0.00000 0.00004 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 O 1S 0.71663 0.68698 -0.00006 0.00005 0.00005 51 2S 0.01856 0.01790 0.00004 0.00046 -0.00009 52 2PX 0.00022 0.00019 0.00010 -0.00004 0.00002 53 2PY 0.00067 0.00061 0.00001 0.00007 0.00003 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00958 0.00874 0.00105 -0.00194 -0.00059 56 3PX 0.00026 0.00013 -0.00057 -0.00030 0.00082 57 3PY 0.00025 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74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00060 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00043 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00038 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00002 0.00005 0.00001 0.00000 81 2S 0.00005 -0.00003 0.00017 -0.00007 0.00004 82 9 H 1S 0.00000 0.00002 0.00005 0.00001 0.00000 83 2S 0.00005 -0.00003 0.00017 -0.00007 0.00004 66 67 68 69 70 66 2S 0.50625 67 2PX 0.00000 0.53785 68 2PY 0.00000 0.00000 0.65997 69 2PZ 0.00000 0.00000 0.00000 0.83129 70 3S 0.44778 0.00000 0.00000 0.00000 0.72532 71 3PX 0.00000 0.13901 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.21067 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.29908 0.00000 74 4XX 0.00178 0.00000 0.00000 0.00000 0.00158 75 4YY -0.00420 0.00000 0.00000 0.00000 -0.01161 76 4ZZ -0.00581 0.00000 0.00000 0.00000 -0.00751 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S -0.00005 -0.00009 -0.00003 -0.00013 -0.00176 81 2S -0.00071 -0.00155 -0.00111 -0.00396 -0.00309 82 9 H 1S -0.00005 -0.00009 -0.00003 -0.00013 -0.00176 83 2S -0.00071 -0.00155 -0.00111 -0.00396 -0.00309 71 72 73 74 75 71 3PX 0.14537 72 3PY 0.00000 0.26881 73 3PZ 0.00000 0.00000 0.43289 74 4XX 0.00000 0.00000 0.00000 0.00096 75 4YY 0.00000 0.00000 0.00000 -0.00013 0.00297 76 4ZZ 0.00000 0.00000 0.00000 0.00003 -0.00009 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S -0.00169 -0.00056 -0.00337 0.00005 0.00000 81 2S -0.00440 -0.00339 -0.01699 0.00033 -0.00025 82 9 H 1S -0.00169 -0.00056 -0.00337 0.00005 0.00000 83 2S -0.00441 -0.00339 -0.01698 0.00033 -0.00025 76 77 78 79 80 76 4ZZ 0.00056 77 4XY 0.00000 0.00166 78 4XZ 0.00000 0.00000 0.00057 79 4YZ 0.00000 0.00000 0.00000 0.00149 80 8 H 1S 0.00000 0.00002 0.00005 0.00001 0.22389 81 2S 0.00005 -0.00003 0.00017 -0.00007 0.11775 82 9 H 1S 0.00000 0.00002 0.00005 0.00001 -0.00073 83 2S 0.00005 -0.00003 0.00017 -0.00007 -0.01239 81 82 83 81 2S 0.17952 82 9 H 1S -0.01239 0.22389 83 2S -0.04743 0.11775 0.17951 Gross orbital populations: 1 1 1 C 1S 1.99164 2 2S 0.70734 3 2PX 0.62357 4 2PY 0.77072 5 2PZ 0.64676 6 3S 0.44673 7 3PX 0.11215 8 3PY 0.16160 9 3PZ 0.44323 10 4XX 0.01375 11 4YY 0.00876 12 4ZZ -0.02655 13 4XY 0.02049 14 4XZ 0.00906 15 4YZ 0.00919 16 2 C 1S 1.99164 17 2S 0.70734 18 2PX 0.62357 19 2PY 0.77072 20 2PZ 0.64676 21 3S 0.44673 22 3PX 0.11215 23 3PY 0.16161 24 3PZ 0.44324 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 H 1S 0.52711 32 2S 0.30798 33 4 H 1S 0.52711 34 2S 0.30798 35 5 C 1S 1.99192 36 2S 0.71028 37 2PX 0.66454 38 2PY 0.52890 39 2PZ 0.78820 40 3S 0.45776 41 3PX 0.17376 42 3PY 0.09750 43 3PZ 0.30554 44 4XX 0.00400 45 4YY 0.00326 46 4ZZ 0.00679 47 4XY 0.02538 48 4XZ 0.02358 49 4YZ 0.01033 50 6 O 1S 1.99237 51 2S 0.90166 52 2PX 0.81652 53 2PY 0.95714 54 2PZ 1.13825 55 3S 1.00015 56 3PX 0.40190 57 3PY 0.56071 58 3PZ 0.69321 59 4XX 0.01052 60 4YY 0.00015 61 4ZZ -0.01463 62 4XY 0.01100 63 4XZ 0.00467 64 4YZ 0.00377 65 7 O 1S 1.99237 66 2S 0.90166 67 2PX 0.81652 68 2PY 0.95714 69 2PZ 1.13825 70 3S 1.00015 71 3PX 0.40190 72 3PY 0.56071 73 3PZ 0.69321 74 4XX 0.01052 75 4YY 0.00015 76 4ZZ -0.01463 77 4XY 0.01100 78 4XZ 0.00467 79 4YZ 0.00377 80 8 H 1S 0.54037 81 2S 0.31284 82 9 H 1S 0.54037 83 2S 0.31284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.815484 0.635540 0.372818 -0.041709 -0.059906 -0.044222 2 C 0.635540 4.815485 -0.041709 0.372818 -0.059906 0.249929 3 H 0.372818 -0.041709 0.529374 0.000813 0.006326 0.002725 4 H -0.041709 0.372818 0.000813 0.529374 0.006326 -0.034933 5 C -0.059906 -0.059906 0.006326 0.006326 4.648241 0.263299 6 O -0.044222 0.249929 0.002725 -0.034933 0.263299 8.165643 7 O 0.249929 -0.044222 -0.034933 0.002725 0.263299 -0.040065 8 H 0.005254 0.005254 -0.000162 -0.000162 0.362024 -0.042493 9 H 0.005254 0.005254 -0.000162 -0.000162 0.362027 -0.042490 7 8 9 1 C 0.249929 0.005254 0.005254 2 C -0.044222 0.005254 0.005254 3 H -0.034933 -0.000162 -0.000162 4 H 0.002725 -0.000162 -0.000162 5 C 0.263299 0.362024 0.362027 6 O -0.040065 -0.042493 -0.042490 7 O 8.165642 -0.042493 -0.042490 8 H -0.042493 0.638919 -0.072932 9 H -0.042490 -0.072932 0.638907 Mulliken charges: 1 1 C 0.061558 2 C 0.061557 3 H 0.164909 4 H 0.164909 5 C 0.208269 6 O -0.477394 7 O -0.477394 8 H 0.146791 9 H 0.146795 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226467 2 C 0.226466 5 C 0.501855 6 O -0.477394 7 O -0.477394 APT charges: 1 1 C 0.240977 2 C 0.240976 3 H 0.082678 4 H 0.082678 5 C 0.778145 6 O -0.631727 7 O -0.631727 8 H -0.081005 9 H -0.080997 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.323655 2 C 0.323654 5 C 0.616144 6 O -0.631727 7 O -0.631727 Electronic spatial extent (au): = 298.1013 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5849 Y= 0.0000 Z= 0.0000 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1250 YY= -30.9154 ZZ= -29.4399 XY= 0.0000 XZ= -0.0007 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7018 YY= -3.0886 ZZ= -1.6132 XY= 0.0000 XZ= -0.0007 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5824 YYY= -0.0001 ZZZ= 0.0010 XYY= 6.3305 XXY= 0.0000 XXZ= -0.0007 XZZ= -3.4844 YZZ= 0.0000 YYZ= -0.0006 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5154 YYYY= -155.9875 ZZZZ= -33.6552 XXXY= 0.0001 XXXZ= 0.0067 YYYX= -0.0001 YYYZ= 0.0021 ZZZX= 0.0083 ZZZY= 0.0023 XXYY= -47.2366 XXZZ= -36.6946 YYZZ= -32.2132 XXYZ= 0.0004 YYXZ= 0.0017 ZZXY= 0.0000 N-N= 1.773461402844D+02 E-N=-9.797038758958D+02 KE= 2.647842860597D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176726 29.026823 2 O -19.176723 29.026993 3 O -10.293185 15.888617 4 O -10.234369 15.873613 5 O -10.233459 15.887531 6 O -1.107625 2.295344 7 O -1.013734 2.786314 8 O -0.770241 1.766514 9 O -0.649676 1.924990 10 O -0.614698 1.770091 11 O -0.538740 1.341622 12 O -0.501862 1.253864 13 O -0.451662 1.616616 14 O -0.443381 1.787963 15 O -0.389208 2.026112 16 O -0.357478 2.535421 17 O -0.353814 1.352008 18 O -0.347467 2.236399 19 O -0.191976 1.995308 20 V 0.042418 1.664943 21 V 0.112057 1.840107 22 V 0.118616 1.008534 23 V 0.129509 1.348550 24 V 0.143844 1.909495 25 V 0.165974 1.422636 26 V 0.167022 1.107916 27 V 0.190021 2.555755 28 V 0.327813 1.716798 29 V 0.391413 2.440624 30 V 0.483864 1.792961 31 V 0.518110 1.930687 32 V 0.526154 2.582165 33 V 0.546606 2.673590 34 V 0.585893 1.861138 35 V 0.605871 2.605324 36 V 0.622588 2.152745 37 V 0.670709 2.040769 38 V 0.730503 2.069393 39 V 0.813402 2.645837 40 V 0.813471 2.558867 41 V 0.829085 2.799634 42 V 0.868557 2.450719 43 V 0.899615 2.675313 44 V 0.970039 3.538364 45 V 1.000429 2.407209 46 V 1.032082 2.468131 47 V 1.058357 2.711856 48 V 1.064791 3.192332 49 V 1.137058 2.683814 50 V 1.212424 2.708585 51 V 1.344261 3.220581 52 V 1.389424 2.541239 53 V 1.401976 2.492496 54 V 1.456337 2.705910 55 V 1.511594 2.854712 56 V 1.575877 2.707601 57 V 1.694897 2.857711 58 V 1.704691 2.715769 59 V 1.892674 3.538140 60 V 1.908035 3.769523 61 V 1.935341 3.487330 62 V 1.973132 3.349177 63 V 1.981752 3.725505 64 V 2.041024 3.725944 65 V 2.185629 3.700323 66 V 2.202672 3.900797 67 V 2.212771 3.449348 68 V 2.219672 3.422858 69 V 2.368025 3.618263 70 V 2.426286 3.728112 71 V 2.547952 4.371603 72 V 2.550055 3.799369 73 V 2.673928 4.398895 74 V 2.730924 4.887152 75 V 2.736024 4.359408 76 V 2.857946 4.565452 77 V 2.905999 4.700536 78 V 3.104392 4.803468 79 V 3.928340 10.624479 80 V 4.016959 11.007299 81 V 4.148087 10.351242 82 V 4.294239 10.115825 83 V 4.342262 10.010239 Total kinetic energy from orbitals= 2.647842860597D+02 Exact polarizability: 40.348 0.000 37.588 -0.002 -0.001 21.920 Approx polarizability: 51.771 0.000 68.672 -0.002 -0.001 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 --- -110.4864 -15.4664 -0.7219 -0.0009 -0.0009 -0.0009 Low frequencies --- 10.6750 514.6209 712.5863 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.2547555 3.9426548 23.9990239 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 -- -110.4723 514.6209 712.5863 Red. masses -- 2.7310 4.6900 1.1929 Frc consts -- 0.0196 0.7318 0.3569 IR Inten -- 9.3512 0.0000 55.1216 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.00 0.00 0.34 0.00 0.00 0.09 2 6 0.00 0.00 0.10 0.00 0.00 -0.34 0.00 0.00 0.09 3 1 0.00 0.00 0.20 0.00 0.00 0.58 0.00 0.00 -0.70 4 1 0.00 0.00 0.20 0.00 0.00 -0.58 0.00 0.00 -0.70 5 6 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 -0.02 6 8 0.00 0.00 -0.19 0.00 0.00 0.19 0.00 0.00 -0.02 7 8 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 -0.02 8 1 0.40 0.00 0.48 0.00 0.08 0.00 0.02 0.00 -0.01 9 1 -0.40 0.00 0.48 0.00 -0.08 0.00 -0.02 0.00 -0.01 4 5 6 A A A Frequencies -- 726.0917 777.2928 888.3079 Red. masses -- 8.1050 1.2511 9.0510 Frc consts -- 2.5176 0.4454 4.2080 IR Inten -- 3.7434 0.0000 9.2175 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.02 0.00 0.00 0.00 -0.10 0.22 0.34 0.00 2 6 0.17 0.02 0.00 0.00 0.00 0.10 -0.22 0.34 0.00 3 1 -0.18 0.35 0.00 0.00 0.00 0.70 0.28 0.30 0.00 4 1 -0.18 -0.35 0.00 0.00 0.00 -0.70 -0.28 0.30 0.00 5 6 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 6 8 -0.01 0.45 0.00 0.00 0.00 0.01 -0.29 -0.16 0.00 7 8 -0.01 -0.45 0.00 0.00 0.00 -0.01 0.29 -0.16 0.00 8 1 -0.31 0.00 -0.02 0.00 0.01 0.00 0.00 0.05 0.00 9 1 -0.31 0.00 0.02 0.00 -0.01 0.00 0.00 0.05 0.00 7 8 9 A A A Frequencies -- 943.4965 1014.5062 1018.8758 Red. masses -- 3.3717 5.5093 5.6540 Frc consts -- 1.7684 3.3409 3.4582 IR Inten -- 105.1340 11.5187 8.7425 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.00 0.35 0.04 0.00 -0.24 -0.01 0.00 2 6 0.06 0.04 0.00 -0.35 0.04 0.00 -0.24 0.01 0.00 3 1 -0.35 0.35 0.00 0.49 -0.12 0.00 -0.29 0.03 0.00 4 1 0.35 0.35 0.00 -0.49 -0.12 0.00 -0.29 -0.03 0.00 5 6 0.00 0.31 0.00 0.00 0.19 0.00 0.49 0.00 0.00 6 8 -0.01 -0.20 0.00 0.20 -0.08 0.00 -0.02 0.16 0.00 7 8 0.01 -0.20 0.00 -0.20 -0.08 0.00 -0.02 -0.16 0.00 8 1 0.00 0.40 0.00 0.00 -0.24 0.00 0.46 0.00 -0.01 9 1 0.00 0.40 0.00 0.00 -0.24 0.00 0.46 0.00 0.01 10 11 12 A A A Frequencies -- 1130.7360 1153.3938 1204.0906 Red. masses -- 1.7067 1.4907 1.0374 Frc consts -- 1.2857 1.1684 0.8862 IR Inten -- 34.9301 10.8204 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.10 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 1 -0.36 0.58 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 4 1 -0.36 -0.58 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 5 6 0.08 0.00 0.00 0.00 0.00 0.19 0.00 0.00 0.00 6 8 -0.09 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.03 7 8 -0.09 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.03 8 1 0.07 0.00 -0.01 -0.65 0.00 -0.25 0.00 -0.71 0.00 9 1 0.07 0.00 0.01 0.65 0.00 -0.25 0.00 0.71 0.00 13 14 15 A A A Frequencies -- 1212.9287 1312.9049 1471.5172 Red. masses -- 2.4572 1.2790 1.3740 Frc consts -- 2.1299 1.2989 1.7530 IR Inten -- 184.6958 2.1023 9.0083 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.00 -0.08 0.06 0.00 0.06 -0.04 0.00 2 6 0.12 0.01 0.00 0.08 0.06 0.00 -0.06 -0.04 0.00 3 1 0.51 -0.42 0.00 0.41 -0.47 0.00 -0.12 0.17 0.00 4 1 0.51 0.42 0.00 -0.41 -0.47 0.00 0.12 0.17 0.00 5 6 0.13 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 6 8 -0.18 0.02 0.00 0.02 -0.03 0.00 0.05 0.02 0.00 7 8 -0.18 -0.02 0.00 -0.02 -0.03 0.00 -0.05 0.02 0.00 8 1 0.08 0.00 -0.02 0.00 0.31 0.00 0.00 0.67 0.00 9 1 0.08 0.00 0.02 0.00 0.31 0.00 0.00 0.67 0.00 16 17 18 A A A Frequencies -- 1580.4823 1710.9748 3015.4363 Red. masses -- 1.1006 5.9099 1.0529 Frc consts -- 1.6198 10.1933 5.6408 IR Inten -- 9.6743 33.6427 103.5359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.07 0.46 0.00 0.00 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 1 -0.01 0.00 0.00 0.52 -0.04 0.00 -0.01 0.00 0.00 4 1 -0.01 0.00 0.00 0.52 0.04 0.00 -0.01 0.00 0.00 5 6 0.09 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 6 8 0.01 -0.01 0.00 0.03 0.04 0.00 0.00 0.00 0.00 7 8 0.01 0.01 0.00 0.03 -0.04 0.00 0.00 0.00 0.00 8 1 -0.57 0.00 -0.42 -0.03 0.00 0.01 -0.38 0.00 0.60 9 1 -0.57 0.00 0.42 -0.03 0.00 -0.01 -0.38 0.00 -0.60 19 20 21 A A A Frequencies -- 3051.9228 3302.3484 3327.8594 Red. masses -- 1.1202 1.0884 1.1131 Frc consts -- 6.1473 6.9934 7.2633 IR Inten -- 82.5803 1.6363 1.4180 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.05 -0.05 0.00 2 6 0.00 0.00 0.00 0.04 -0.04 0.00 -0.05 0.05 0.00 3 1 0.00 0.00 0.00 0.52 0.48 0.00 0.51 0.48 0.00 4 1 0.00 0.00 0.00 -0.52 0.48 0.00 0.51 -0.48 0.00 5 6 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.40 0.00 -0.58 0.00 0.00 0.00 0.00 0.00 0.01 9 1 -0.40 0.00 -0.58 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 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 -- 202.83443 210.57360 401.69999 X 0.00001 1.00000 0.00011 Y 1.00000 -0.00001 0.00004 Z -0.00004 -0.00011 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42702 0.41132 0.21562 Rotational constants (GHZ): 8.89761 8.57060 4.49276 1 imaginary frequencies ignored. Zero-point vibrational energy 179860.8 (Joules/Mol) 42.98776 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 740.42 1025.25 1044.68 1118.35 1278.08 (Kelvin) 1357.48 1459.65 1465.93 1626.87 1659.47 1732.42 1745.13 1888.98 2117.18 2273.96 2461.71 4338.53 4391.03 4751.34 4788.04 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 0.438239D-19 -19.358289 -44.574108 Total V=0 0.141879D+13 12.151918 27.980825 Vib (Bot) 0.389041D-31 -31.410004 -72.324208 Vib (Bot) 1 0.315200D+00 -0.501414 -1.154548 Vib (V=0) 0.125951D+01 0.100203 0.230725 Vib (V=0) 1 0.109106D+01 0.037848 0.087149 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.468889D+05 4.671070 10.755536 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099443 0.000010082 0.000000081 2 6 0.000099170 -0.000010235 0.000000037 3 1 0.000019373 -0.000046122 0.000000006 4 1 0.000019472 0.000046099 0.000000004 5 6 -0.000702649 0.000000343 0.000000020 6 8 0.000182663 0.000169729 -0.000000149 7 8 0.000182137 -0.000169922 -0.000000153 8 1 0.000050224 0.000000019 0.000032036 9 1 0.000050166 0.000000008 -0.000031883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702649 RMS 0.000155153 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000375563 RMS 0.000104493 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 0.12169 Eigenvalues --- 0.20550 0.26112 0.26610 0.29717 0.31850 Eigenvalues --- 0.34472 0.38261 0.38530 0.39284 0.42939 Eigenvalues --- 0.59309 Eigenvalue 1 is -1.39D-03 should be greater than 0.000000 Eigenvector: D9 D12 D10 D13 D11 1 0.36933 -0.36933 0.36917 -0.36917 0.36916 D14 D7 D5 D8 D6 1 -0.36916 -0.23243 0.23243 -0.18188 0.18188 Angle between quadratic step and forces= 32.41 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035762 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 2.51071 -0.00015 0.00000 -0.00017 -0.00017 2.51054 R2 2.03764 -0.00002 0.00000 -0.00005 -0.00005 2.03759 R3 2.62206 0.00007 0.00000 -0.00003 -0.00003 2.62203 R4 2.03764 -0.00002 0.00000 -0.00005 -0.00005 2.03759 R5 2.62206 0.00007 0.00000 -0.00003 -0.00003 2.62203 R6 2.70375 0.00013 0.00000 0.00046 0.00046 2.70421 R7 2.70376 0.00013 0.00000 0.00046 0.00046 2.70421 R8 2.07706 0.00000 0.00000 -0.00009 -0.00009 2.07697 R9 2.07706 0.00000 0.00000 -0.00009 -0.00009 2.07697 A1 2.31403 -0.00002 0.00000 -0.00017 -0.00017 2.31386 A2 1.93376 -0.00006 0.00000 -0.00020 -0.00020 1.93357 A3 2.03539 0.00008 0.00000 0.00036 0.00036 2.03575 A4 2.31403 -0.00002 0.00000 -0.00017 -0.00017 2.31386 A5 1.93376 -0.00006 0.00000 -0.00019 -0.00020 1.93357 A6 2.03539 0.00008 0.00000 0.00036 0.00036 2.03575 A7 1.88362 -0.00038 0.00000 -0.00119 -0.00119 1.88243 A8 1.91381 0.00008 0.00000 0.00003 0.00003 1.91384 A9 1.91381 0.00008 0.00000 0.00003 0.00003 1.91384 A10 1.91381 0.00008 0.00000 0.00003 0.00003 1.91384 A11 1.91381 0.00008 0.00000 0.00003 0.00003 1.91384 A12 1.92452 0.00005 0.00000 0.00102 0.00102 1.92553 A13 1.83681 0.00025 0.00000 0.00079 0.00079 1.83761 A14 1.83681 0.00025 0.00000 0.00079 0.00079 1.83761 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D3 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00003 0.00000 0.00000 0.00003 0.00003 0.00005 D6 -3.14157 0.00000 0.00000 0.00002 0.00002 -3.14155 D7 -0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00005 D8 3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14155 D9 0.00004 0.00000 0.00000 0.00004 0.00004 0.00008 D10 -2.08383 0.00008 0.00000 0.00069 0.00069 -2.08314 D11 2.08392 -0.00008 0.00000 -0.00061 -0.00061 2.08331 D12 -0.00004 0.00000 0.00000 -0.00004 -0.00004 -0.00008 D13 2.08383 -0.00008 0.00000 -0.00069 -0.00069 2.08314 D14 -2.08392 0.00008 0.00000 0.00061 0.00061 -2.08331 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.001362 0.001800 YES RMS Displacement 0.000358 0.001200 YES Predicted change in Energy=-6.723749D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3286 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0783 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3875 -DE/DX = 0.0001 ! ! R4 R(2,4) 1.0783 -DE/DX = 0.0 ! ! R5 R(2,6) 1.3875 -DE/DX = 0.0001 ! ! R6 R(5,6) 1.4308 -DE/DX = 0.0001 ! ! R7 R(5,7) 1.4308 -DE/DX = 0.0001 ! ! R8 R(5,8) 1.0991 -DE/DX = 0.0 ! ! R9 R(5,9) 1.0991 -DE/DX = 0.0 ! ! A1 A(2,1,3) 132.584 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.7966 -DE/DX = -0.0001 ! ! A3 A(3,1,7) 116.6195 -DE/DX = 0.0001 ! ! A4 A(1,2,4) 132.584 -DE/DX = 0.0 ! ! A5 A(1,2,6) 110.7965 -DE/DX = -0.0001 ! ! A6 A(4,2,6) 116.6194 -DE/DX = 0.0001 ! ! A7 A(6,5,7) 107.9234 -DE/DX = -0.0004 ! ! A8 A(6,5,8) 109.6533 -DE/DX = 0.0001 ! ! A9 A(6,5,9) 109.6533 -DE/DX = 0.0001 ! ! A10 A(7,5,8) 109.6533 -DE/DX = 0.0001 ! ! A11 A(7,5,9) 109.6533 -DE/DX = 0.0001 ! ! A12 A(8,5,9) 110.2666 -DE/DX = 0.0001 ! ! A13 A(2,6,5) 105.2417 -DE/DX = 0.0002 ! ! A14 A(1,7,5) 105.2417 -DE/DX = 0.0002 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -179.9996 -DE/DX = 0.0 ! ! D3 D(7,1,2,4) 179.9996 -DE/DX = 0.0 ! ! D4 D(7,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,7,5) 0.0015 -DE/DX = 0.0 ! ! D6 D(3,1,7,5) -179.9988 -DE/DX = 0.0 ! ! D7 D(1,2,6,5) -0.0016 -DE/DX = 0.0 ! ! D8 D(4,2,6,5) 179.9988 -DE/DX = 0.0 ! ! D9 D(7,5,6,2) 0.0025 -DE/DX = 0.0 ! ! D10 D(8,5,6,2) -119.3947 -DE/DX = 0.0001 ! ! D11 D(9,5,6,2) 119.3996 -DE/DX = -0.0001 ! ! D12 D(6,5,7,1) -0.0024 -DE/DX = 0.0 ! ! D13 D(8,5,7,1) 119.3947 -DE/DX = -0.0001 ! ! 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MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 14:38:47 2018.