Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3344. 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 14-Nov-2017 ****************************************** %chk=H:\Uni 3\Comp\Exercise 2\eneoxazole\B3LYP_Optimised_withmos.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity gfprint integral=g rid=ultrafine pop=full ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 -1.00551 -0.67269 -0.00007 C -1.00549 0.67282 0.00009 C 1.18322 -0.00005 0.00012 H -1.73869 -1.44975 0.00027 H -1.73827 1.45021 0.00012 H 1.76134 -0.00018 -0.9328 H 1.76071 -0.00017 0.93342 O 0.3075 -1.16661 -0.00009 O 0.30771 1.16653 -0.00014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3455 estimate D2E/DX2 ! ! R2 R(1,4) 1.0684 estimate D2E/DX2 ! ! R3 R(1,8) 1.4028 estimate D2E/DX2 ! ! R4 R(2,5) 1.0683 estimate D2E/DX2 ! ! R5 R(2,9) 1.4029 estimate D2E/DX2 ! ! R6 R(3,6) 1.0975 estimate D2E/DX2 ! ! R7 R(3,7) 1.0975 estimate D2E/DX2 ! ! R8 R(3,8) 1.4587 estimate D2E/DX2 ! ! R9 R(3,9) 1.4586 estimate D2E/DX2 ! ! A1 A(2,1,4) 136.6658 estimate D2E/DX2 ! ! A2 A(2,1,8) 110.6136 estimate D2E/DX2 ! ! A3 A(4,1,8) 112.7206 estimate D2E/DX2 ! ! A4 A(1,2,5) 136.6908 estimate D2E/DX2 ! ! A5 A(1,2,9) 110.6055 estimate D2E/DX2 ! ! A6 A(5,2,9) 112.7037 estimate D2E/DX2 ! ! A7 A(6,3,7) 116.4659 estimate D2E/DX2 ! ! A8 A(6,3,8) 108.4224 estimate D2E/DX2 ! ! A9 A(6,3,9) 108.4296 estimate D2E/DX2 ! ! A10 A(7,3,8) 108.4164 estimate D2E/DX2 ! ! A11 A(7,3,9) 108.426 estimate D2E/DX2 ! ! A12 A(8,3,9) 106.2168 estimate D2E/DX2 ! ! A13 A(1,8,3) 106.2802 estimate D2E/DX2 ! ! A14 A(2,9,3) 106.2839 estimate D2E/DX2 ! ! D1 D(4,1,2,5) -0.0389 estimate D2E/DX2 ! ! D2 D(4,1,2,9) 179.9782 estimate D2E/DX2 ! ! D3 D(8,1,2,5) 179.9971 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.0142 estimate D2E/DX2 ! ! D5 D(2,1,8,3) 0.0014 estimate D2E/DX2 ! ! D6 D(4,1,8,3) -179.9718 estimate D2E/DX2 ! ! D7 D(1,2,9,3) -0.0237 estimate D2E/DX2 ! ! D8 D(5,2,9,3) 179.9891 estimate D2E/DX2 ! ! D9 D(6,3,8,1) -116.3685 estimate D2E/DX2 ! ! D10 D(7,3,8,1) 116.3303 estimate D2E/DX2 ! ! D11 D(9,3,8,1) -0.0156 estimate D2E/DX2 ! ! D12 D(6,3,9,2) 116.3717 estimate D2E/DX2 ! ! D13 D(7,3,9,2) -116.3159 estimate D2E/DX2 ! ! D14 D(8,3,9,2) 0.0236 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 -1.005515 -0.672688 -0.000073 2 6 0 -1.005485 0.672819 0.000088 3 6 0 1.183216 -0.000045 0.000116 4 1 0 -1.738692 -1.449751 0.000270 5 1 0 -1.738267 1.450212 0.000119 6 1 0 1.761342 -0.000180 -0.932801 7 1 0 1.760710 -0.000170 0.933418 8 8 0 0.307495 -1.166605 -0.000088 9 8 0 0.307707 1.166526 -0.000135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345507 0.000000 3 C 2.289758 2.289794 0.000000 4 H 1.068352 2.245639 3.261778 0.000000 5 H 2.245803 1.068321 3.261642 2.899963 0.000000 6 H 2.996289 2.996421 1.097526 3.901553 3.901441 7 H 2.995945 2.995973 1.097521 3.901008 3.900961 8 O 1.402836 2.259955 1.458681 2.065685 3.321577 9 O 2.259925 1.402933 1.458562 3.321544 2.065548 6 7 8 9 6 H 0.000000 7 H 1.866219 0.000000 8 O 2.084268 2.084188 0.000000 9 O 2.084256 2.084207 2.333131 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 -1.005514 -0.672690 -0.000073 2 6 0 -1.005487 0.672817 0.000088 3 6 0 1.183216 -0.000042 0.000116 4 1 0 -1.738689 -1.449755 0.000270 5 1 0 -1.738270 1.450208 0.000119 6 1 0 1.761342 -0.000176 -0.932801 7 1 0 1.760710 -0.000166 0.933418 8 8 0 0.307497 -1.166604 -0.000088 9 8 0 0.307704 1.166527 -0.000135 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6850674 8.3686837 4.3919765 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.900145503675 -1.271199906237 -0.000138347845 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 -1.900145503675 -1.271199906237 -0.000138347845 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 -1.900145503675 -1.271199906237 -0.000138347845 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.900145503675 -1.271199906237 -0.000138347845 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.900094247376 1.271439833759 0.000165898063 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 -1.900094247376 1.271439833759 0.000165898063 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 -1.900094247376 1.271439833759 0.000165898063 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.900094247376 1.271439833759 0.000165898063 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.235953947576 -0.000080009156 0.000218810394 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.235953947576 -0.000080009156 0.000218810394 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.235953947576 -0.000080009156 0.000218810394 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.235953947576 -0.000080009156 0.000218810394 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -3.285646101478 -2.739639126069 0.000509828219 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -3.285646101478 -2.739639126069 0.000509828219 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -3.284854682938 2.740496741137 0.000224479573 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -3.284854682938 2.740496741137 0.000224479573 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 3.328453758420 -0.000332786711 -1.762738824319 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 3.328453758420 -0.000332786711 -1.762738824319 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 3.327259451464 -0.000313892003 1.763903989669 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 3.327259451464 -0.000313892003 1.763903989669 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 0.581085801350 -2.204562464406 -0.000166693737 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 0.581085801350 -2.204562464406 -0.000166693737 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 0.581085801350 -2.204562464406 -0.000166693737 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 0.581085801350 -2.204562464406 -0.000166693737 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 0.581476998072 2.204416158586 -0.000255510865 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 0.581476998072 2.204416158586 -0.000255510865 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 0.581476998072 2.204416158586 -0.000255510865 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 0.581476998072 2.204416158586 -0.000255510865 0.8000000000D+00 0.1000000000D+01 There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 175.3571564943 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= 2.24D-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) = -267.106644979 A.U. after 12 cycles NFock= 12 Conv=0.99D-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 -- -19.17362 -19.17360 -10.29570 -10.23691 -10.23611 Alpha occ. eigenvalues -- -1.09077 -1.00142 -0.76510 -0.64610 -0.61215 Alpha occ. eigenvalues -- -0.53390 -0.50153 -0.44688 -0.43644 -0.38901 Alpha occ. eigenvalues -- -0.35565 -0.34934 -0.34078 -0.19198 Alpha virt. eigenvalues -- 0.03768 0.10296 0.11417 0.12121 0.14661 Alpha virt. eigenvalues -- 0.15794 0.16654 0.17933 0.32458 0.38305 Alpha virt. eigenvalues -- 0.48025 0.51550 0.52296 0.53607 0.58378 Alpha virt. eigenvalues -- 0.59642 0.62277 0.68276 0.73445 0.81356 Alpha virt. eigenvalues -- 0.82003 0.83615 0.87417 0.89750 0.96953 Alpha virt. eigenvalues -- 0.98996 1.02683 1.05114 1.06928 1.14508 Alpha virt. eigenvalues -- 1.20202 1.36134 1.39300 1.41130 1.45092 Alpha virt. eigenvalues -- 1.53329 1.57862 1.67363 1.71422 1.86913 Alpha virt. eigenvalues -- 1.90642 1.90922 1.93919 1.99388 2.03632 Alpha virt. eigenvalues -- 2.17798 2.17848 2.18717 2.21496 2.34547 Alpha virt. eigenvalues -- 2.38428 2.52195 2.52888 2.67727 2.70614 Alpha virt. eigenvalues -- 2.73199 2.82460 2.87582 3.08714 3.91606 Alpha virt. eigenvalues -- 3.97631 4.13498 4.29651 4.34973 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17362 -19.17360 -10.29570 -10.23691 -10.23611 1 1 C 1S 0.00000 -0.00001 -0.00011 0.70640 -0.69756 2 2S 0.00025 0.00008 -0.00035 0.03434 -0.03461 3 2PX 0.00035 -0.00003 0.00001 0.00072 -0.00073 4 2PY -0.00015 -0.00006 -0.00016 -0.00044 -0.00014 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00210 0.00009 0.00043 -0.00475 0.01159 7 3PX -0.00144 0.00058 0.00102 -0.00015 0.00023 8 3PY 0.00045 0.00032 0.00080 0.00021 0.00298 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00016 -0.00004 0.00014 -0.00657 0.00615 11 4YY 0.00010 -0.00011 -0.00002 -0.00662 0.00612 12 4ZZ 0.00003 -0.00003 -0.00014 -0.00699 0.00671 13 4XY -0.00011 -0.00006 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 0.00000 -0.00011 0.69723 0.70672 17 2S 0.00002 0.00026 -0.00035 0.03389 0.03505 18 2PX -0.00011 0.00033 0.00001 0.00071 0.00074 19 2PY 0.00002 0.00016 0.00016 0.00045 -0.00013 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00060 -0.00202 0.00043 -0.00460 -0.01165 22 3PX 0.00091 -0.00126 0.00101 -0.00015 -0.00024 23 3PY -0.00020 -0.00051 -0.00080 -0.00025 0.00297 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00008 0.00015 0.00014 -0.00649 -0.00623 26 4YY -0.00013 0.00007 -0.00002 -0.00654 -0.00621 27 4ZZ -0.00004 0.00002 -0.00014 -0.00690 -0.00680 28 4XY 0.00003 0.00012 -0.00002 -0.00001 -0.00007 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00002 0.00002 0.99306 0.00001 0.00000 32 2S 0.00017 0.00022 0.04847 -0.00051 0.00000 33 2PX -0.00016 -0.00021 -0.00091 -0.00014 0.00000 34 2PY -0.00031 0.00025 0.00000 0.00000 -0.00005 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00170 -0.00217 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4YY 0.01115 12 4ZZ -0.02645 13 4XY 0.01999 14 4XZ 0.00855 15 4YZ 0.00867 16 2 C 1S 1.99165 17 2S 0.70983 18 2PX 0.61220 19 2PY 0.76888 20 2PZ 0.64387 21 3S 0.45722 22 3PX 0.11467 23 3PY 0.15774 24 3PZ 0.44781 25 4XX 0.01077 26 4YY 0.01116 27 4ZZ -0.02645 28 4XY 0.01998 29 4XZ 0.00854 30 4YZ 0.00867 31 3 C 1S 1.99198 32 2S 0.71442 33 2PX 0.65002 34 2PY 0.51490 35 2PZ 0.79110 36 3S 0.47680 37 3PX 0.17825 38 3PY 0.10645 39 3PZ 0.30080 40 4XX 0.00116 41 4YY 0.00067 42 4ZZ 0.01118 43 4XY 0.02358 44 4XZ 0.02150 45 4YZ 0.00915 46 4 H 1S 0.53012 47 2S 0.30450 48 5 H 1S 0.53013 49 2S 0.30449 50 6 H 1S 0.53835 51 2S 0.30526 52 7 H 1S 0.53836 53 2S 0.30528 54 8 O 1S 1.99242 55 2S 0.90339 56 2PX 0.80773 57 2PY 0.95087 58 2PZ 1.13703 59 3S 1.00784 60 3PX 0.40735 61 3PY 0.56893 62 3PZ 0.70007 63 4XX 0.01066 64 4YY -0.00019 65 4ZZ -0.01525 66 4XY 0.01066 67 4XZ 0.00434 68 4YZ 0.00338 69 9 O 1S 1.99242 70 2S 0.90339 71 2PX 0.80774 72 2PY 0.95085 73 2PZ 1.13705 74 3S 1.00781 75 3PX 0.40737 76 3PY 0.56890 77 3PZ 0.70007 78 4XX 0.01066 79 4YY -0.00018 80 4ZZ -0.01525 81 4XY 0.01066 82 4XZ 0.00434 83 4YZ 0.00338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.821795 0.621765 -0.055751 0.373810 -0.039742 0.005015 2 C 0.621765 4.821826 -0.055757 -0.039750 0.373813 0.005027 3 C -0.055751 -0.055757 4.663705 0.006293 0.006294 0.360195 4 H 0.373810 -0.039750 0.006293 0.528709 0.000581 -0.000177 5 H -0.039742 0.373813 0.006294 0.000581 0.528700 -0.000176 6 H 0.005015 0.005027 0.360195 -0.000177 -0.000176 0.617863 7 H 0.005032 0.005021 0.360178 -0.000176 -0.000176 -0.061119 8 O 0.246144 -0.041510 0.253369 -0.037296 0.002622 -0.041500 9 O -0.041516 0.246131 0.253429 0.002623 -0.037302 -0.041510 7 8 9 1 C 0.005032 0.246144 -0.041516 2 C 0.005021 -0.041510 0.246131 3 C 0.360178 0.253369 0.253429 4 H -0.000176 -0.037296 0.002623 5 H -0.000176 0.002622 -0.037302 6 H -0.061119 -0.041500 -0.041510 7 H 0.617958 -0.041537 -0.041535 8 O -0.041537 8.187880 -0.038953 9 O -0.041535 -0.038953 8.187848 Mulliken charges: 1 1 C 0.063448 2 C 0.063434 3 C 0.208044 4 H 0.165383 5 H 0.165386 6 H 0.156383 7 H 0.156355 8 O -0.489219 9 O -0.489214 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.228831 2 C 0.228820 3 C 0.520782 8 O -0.489219 9 O -0.489214 Electronic spatial extent (au): = 302.7862 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4477 Y= 0.0001 Z= 0.0007 Tot= 0.4477 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0990 YY= -30.8889 ZZ= -29.3189 XY= -0.0007 XZ= -0.0007 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6699 YY= -3.1199 ZZ= -1.5500 XY= -0.0007 XZ= -0.0007 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4900 YYY= 0.0031 ZZZ= -0.0002 XYY= -6.8257 XXY= -0.0016 XXZ= -0.0001 XZZ= 3.9297 YZZ= -0.0005 YYZ= 0.0011 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.3925 YYYY= -158.7043 ZZZZ= -33.6634 XXXY= 0.0028 XXXZ= -0.0071 YYYX= -0.0040 YYYZ= -0.0009 ZZZX= -0.0002 ZZZY= -0.0005 XXYY= -47.7118 XXZZ= -36.4965 YYZZ= -32.9666 XXYZ= -0.0013 YYXZ= -0.0012 ZZXY= 0.0001 N-N= 1.753571564943D+02 E-N=-9.757172809477D+02 KE= 2.646223261685D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.173616 29.027866 2 O -19.173604 29.027848 3 O -10.295700 15.889686 4 O -10.236914 15.875316 5 O -10.236111 15.888009 6 O -1.090765 2.291573 7 O -1.001421 2.777721 8 O -0.765104 1.739591 9 O -0.646099 1.928405 10 O -0.612155 1.724770 11 O -0.533905 1.301998 12 O -0.501534 1.205921 13 O -0.446880 1.660493 14 O -0.436439 1.806923 15 O -0.389006 2.025739 16 O -0.355649 1.398000 17 O -0.349337 2.521907 18 O -0.340776 2.228505 19 O -0.191976 1.990893 20 V 0.037682 1.664303 21 V 0.102960 1.948539 22 V 0.114172 1.028599 23 V 0.121210 1.630084 24 V 0.146610 1.774184 25 V 0.157943 1.346939 26 V 0.166535 1.065752 27 V 0.179333 2.419145 28 V 0.324582 1.871177 29 V 0.383048 2.390615 30 V 0.480246 1.824672 31 V 0.515502 2.420401 32 V 0.522960 1.950830 33 V 0.536068 2.561924 34 V 0.583778 1.890238 35 V 0.596423 2.522597 36 V 0.622770 2.149575 37 V 0.682760 2.093160 38 V 0.734450 2.126090 39 V 0.813558 2.615981 40 V 0.820026 2.622230 41 V 0.836155 2.754784 42 V 0.874170 2.485026 43 V 0.897497 2.613372 44 V 0.969525 3.534501 45 V 0.989960 2.258646 46 V 1.026828 2.788814 47 V 1.051145 2.595710 48 V 1.069279 3.152154 49 V 1.145080 2.829621 50 V 1.202019 2.595893 51 V 1.361344 3.180855 52 V 1.393002 2.542771 53 V 1.411303 2.499976 54 V 1.450919 2.692062 55 V 1.533286 2.854855 56 V 1.578623 2.692750 57 V 1.673627 2.901626 58 V 1.714218 2.723447 59 V 1.869126 3.335005 60 V 1.906423 3.536445 61 V 1.909221 3.936578 62 V 1.939186 3.435834 63 V 1.993876 3.354768 64 V 2.036325 3.788209 65 V 2.177978 3.728929 66 V 2.178484 3.845241 67 V 2.187174 3.416256 68 V 2.214959 3.410381 69 V 2.345467 3.592791 70 V 2.384275 3.668736 71 V 2.521953 3.762750 72 V 2.528882 4.279589 73 V 2.677270 4.351529 74 V 2.706142 4.250636 75 V 2.731985 4.860129 76 V 2.824601 4.584512 77 V 2.875818 4.580851 78 V 3.087145 4.786447 79 V 3.916063 10.587178 80 V 3.976305 10.873047 81 V 4.134981 10.245924 82 V 4.296510 10.179779 83 V 4.349728 9.998701 Total kinetic energy from orbitals= 2.646223261685D+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 0.019633043 0.017732861 0.000031259 2 6 0.019727533 -0.017724500 -0.000018405 3 6 -0.034658434 -0.000026343 -0.000000367 4 1 -0.009957963 -0.000491368 -0.000007971 5 1 -0.009995887 0.000488178 0.000000910 6 1 0.005425795 0.000004750 0.005632449 7 1 0.005444820 0.000004697 -0.005624048 8 8 0.002200339 0.012593649 -0.000014713 9 8 0.002180754 -0.012581924 0.000000884 ------------------------------------------------------------------- Cartesian Forces: Max 0.034658434 RMS 0.010976328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020421465 RMS 0.006506499 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 --- 0.01063 0.02021 0.02411 0.02642 0.07753 Eigenvalues --- 0.10077 0.11301 0.11675 0.16000 0.16000 Eigenvalues --- 0.22530 0.23576 0.33957 0.33958 0.35173 Eigenvalues --- 0.36256 0.37439 0.37443 0.42877 0.44649 Eigenvalues --- 0.53526 RFO step: Lambda=-5.39503148D-03 EMin= 1.06287314D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02513003 RMS(Int)= 0.00067934 Iteration 2 RMS(Cart)= 0.00064200 RMS(Int)= 0.00023136 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00023136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54264 -0.02042 0.00000 -0.03631 -0.03648 2.50616 R2 2.01889 0.00719 0.00000 0.01893 0.01893 2.03783 R3 2.65098 -0.01020 0.00000 -0.02239 -0.02245 2.62852 R4 2.01883 0.00721 0.00000 0.01899 0.01899 2.03782 R5 2.65116 -0.01021 0.00000 -0.02243 -0.02249 2.62866 R6 2.07402 -0.00193 0.00000 -0.00559 -0.00559 2.06843 R7 2.07401 -0.00192 0.00000 -0.00556 -0.00556 2.06846 R8 2.75651 -0.01467 0.00000 -0.03873 -0.03859 2.71792 R9 2.75628 -0.01465 0.00000 -0.03867 -0.03853 2.71776 A1 2.38527 -0.00814 0.00000 -0.04578 -0.04572 2.33955 A2 1.93057 0.00234 0.00000 0.00728 0.00715 1.93772 A3 1.96735 0.00580 0.00000 0.03851 0.03857 2.00592 A4 2.38570 -0.00818 0.00000 -0.04602 -0.04595 2.33975 A5 1.93043 0.00236 0.00000 0.00734 0.00721 1.93764 A6 1.96705 0.00583 0.00000 0.03868 0.03874 2.00579 A7 2.03271 -0.00751 0.00000 -0.07440 -0.07438 1.95833 A8 1.89233 0.00101 0.00000 0.01382 0.01326 1.90559 A9 1.89245 0.00100 0.00000 0.01373 0.01317 1.90563 A10 1.89222 0.00102 0.00000 0.01393 0.01337 1.90559 A11 1.89239 0.00101 0.00000 0.01385 0.01329 1.90568 A12 1.85383 0.00454 0.00000 0.02785 0.02762 1.88146 A13 1.85494 -0.00462 0.00000 -0.02121 -0.02097 1.83396 A14 1.85500 -0.00462 0.00000 -0.02125 -0.02101 1.83399 D1 -0.00068 0.00001 0.00000 0.00026 0.00026 -0.00042 D2 3.14121 0.00001 0.00000 0.00020 0.00019 3.14140 D3 3.14154 -0.00001 0.00000 -0.00018 -0.00018 3.14137 D4 0.00025 -0.00001 0.00000 -0.00024 -0.00024 0.00001 D5 0.00002 0.00001 0.00000 0.00023 0.00023 0.00026 D6 -3.14110 0.00000 0.00000 -0.00006 -0.00008 -3.14118 D7 -0.00041 0.00000 0.00000 0.00015 0.00014 -0.00027 D8 3.14140 0.00000 0.00000 0.00011 0.00011 3.14151 D9 -2.03101 -0.00401 0.00000 -0.03723 -0.03756 -2.06857 D10 2.03035 0.00401 0.00000 0.03713 0.03747 2.06781 D11 -0.00027 -0.00001 0.00000 -0.00014 -0.00014 -0.00041 D12 2.03107 0.00401 0.00000 0.03715 0.03748 2.06855 D13 -2.03010 -0.00402 0.00000 -0.03732 -0.03766 -2.06775 D14 0.00041 0.00000 0.00000 0.00000 0.00001 0.00042 Item Value Threshold Converged? Maximum Force 0.020421 0.000450 NO RMS Force 0.006506 0.000300 NO Maximum Displacement 0.070095 0.001800 NO RMS Displacement 0.025482 0.001200 NO Predicted change in Energy=-2.778162D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.985891 -0.663013 0.000034 2 6 0 -0.985805 0.663189 0.000074 3 6 0 1.159970 -0.000076 0.000138 4 1 0 -1.761052 -1.412686 0.000262 5 1 0 -1.760713 1.413119 0.000021 6 1 0 1.770671 -0.000130 -0.908223 7 1 0 1.770186 -0.000216 0.908841 8 8 0 0.312443 -1.162097 -0.000147 9 8 0 0.312703 1.162027 -0.000085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326202 0.000000 3 C 2.245930 2.245945 0.000000 4 H 1.078372 2.215913 3.244663 0.000000 5 H 2.216004 1.078368 3.244612 2.825806 0.000000 6 H 2.977075 2.977105 1.094566 3.910720 3.910608 7 H 2.976775 2.976818 1.094579 3.910272 3.910335 8 O 1.390955 2.239892 1.438261 2.088583 3.306012 9 O 2.239892 1.391029 1.438174 3.305996 2.088564 6 7 8 9 6 H 0.000000 7 H 1.817063 0.000000 8 O 2.073932 2.073943 0.000000 9 O 2.073884 2.073936 2.324124 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 -0.989862 -0.662977 0.000020 2 6 0 -0.989723 0.663226 0.000061 3 6 0 1.156025 -0.000126 0.000124 4 1 0 -1.765054 -1.412619 0.000249 5 1 0 -1.764601 1.413187 0.000007 6 1 0 1.766726 -0.000205 -0.908236 7 1 0 1.766241 -0.000290 0.908827 8 8 0 0.308451 -1.162113 -0.000161 9 8 0 0.308805 1.162011 -0.000099 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8931549 8.5024567 4.4747771 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 177.0035518582 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: "H:\Uni 3\Comp\Exercise 2\eneoxazole\B3LYP_Optimised_withmos.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000005 0.000029 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) = -267.109882350 A.U. after 11 cycles NFock= 11 Conv=0.69D-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 0.002465032 -0.006094078 0.000009044 2 6 0.002516648 0.006113401 -0.000004862 3 6 -0.008685283 -0.000020637 -0.000009363 4 1 -0.002026707 0.002190436 -0.000006965 5 1 -0.002036812 -0.002199541 0.000005194 6 1 0.003220525 -0.000001909 -0.000235073 7 1 0.003216543 0.000002289 0.000239547 8 8 0.000683889 0.005507273 0.000002827 9 8 0.000646166 -0.005497235 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.008685283 RMS 0.003118130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003634927 RMS 0.001552007 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= -3.24D-03 DEPred=-2.78D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 5.0454D-01 4.9212D-01 Trust test= 1.17D+00 RLast= 1.64D-01 DXMaxT set to 4.92D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01058 0.02036 0.02376 0.02620 0.07373 Eigenvalues --- 0.08618 0.11609 0.11962 0.14006 0.16000 Eigenvalues --- 0.22521 0.24561 0.33180 0.33957 0.34723 Eigenvalues --- 0.36276 0.37441 0.38010 0.42858 0.44595 Eigenvalues --- 0.56973 RFO step: Lambda=-3.90710149D-04 EMin= 1.05783678D-02 Quartic linear search produced a step of 0.22389. Iteration 1 RMS(Cart)= 0.01304333 RMS(Int)= 0.00016132 Iteration 2 RMS(Cart)= 0.00014493 RMS(Int)= 0.00006577 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50616 0.00120 -0.00817 0.00909 0.00087 2.50703 R2 2.03783 -0.00007 0.00424 -0.00325 0.00099 2.03881 R3 2.62852 -0.00139 -0.00503 0.00013 -0.00491 2.62362 R4 2.03782 -0.00007 0.00425 -0.00326 0.00099 2.03881 R5 2.62866 -0.00141 -0.00504 0.00007 -0.00498 2.62368 R6 2.06843 0.00199 -0.00125 0.00807 0.00682 2.07525 R7 2.06846 0.00199 -0.00124 0.00807 0.00682 2.07528 R8 2.71792 -0.00293 -0.00864 -0.00434 -0.01294 2.70498 R9 2.71776 -0.00291 -0.00863 -0.00426 -0.01285 2.70491 A1 2.33955 -0.00246 -0.01024 -0.01320 -0.02342 2.31612 A2 1.93772 -0.00117 0.00160 -0.00560 -0.00403 1.93369 A3 2.00592 0.00362 0.00864 0.01880 0.02745 2.03337 A4 2.33975 -0.00247 -0.01029 -0.01328 -0.02355 2.31620 A5 1.93764 -0.00116 0.00161 -0.00558 -0.00400 1.93365 A6 2.00579 0.00363 0.00867 0.01886 0.02755 2.03334 A7 1.95833 -0.00252 -0.01665 -0.01610 -0.03273 1.92561 A8 1.90559 0.00077 0.00297 0.00587 0.00868 1.91427 A9 1.90563 0.00078 0.00295 0.00591 0.00871 1.91433 A10 1.90559 0.00077 0.00299 0.00583 0.00867 1.91426 A11 1.90568 0.00077 0.00298 0.00580 0.00862 1.91430 A12 1.88146 -0.00050 0.00618 -0.00706 -0.00095 1.88051 A13 1.83396 0.00142 -0.00470 0.00912 0.00449 1.83846 A14 1.83399 0.00142 -0.00470 0.00911 0.00448 1.83847 D1 -0.00042 0.00000 0.00006 0.00013 0.00019 -0.00024 D2 3.14140 0.00000 0.00004 0.00016 0.00020 -3.14159 D3 3.14137 0.00000 -0.00004 0.00013 0.00009 3.14146 D4 0.00001 0.00000 -0.00005 0.00016 0.00010 0.00011 D5 0.00026 0.00000 0.00005 -0.00010 -0.00005 0.00021 D6 -3.14118 0.00000 -0.00002 -0.00010 -0.00012 -3.14130 D7 -0.00027 0.00000 0.00003 -0.00014 -0.00011 -0.00037 D8 3.14151 0.00000 0.00002 -0.00011 -0.00009 3.14142 D9 -2.06857 -0.00107 -0.00841 -0.00627 -0.01479 -2.08336 D10 2.06781 0.00106 0.00839 0.00615 0.01464 2.08246 D11 -0.00041 0.00000 -0.00003 0.00002 -0.00002 -0.00043 D12 2.06855 0.00107 0.00839 0.00633 0.01483 2.08338 D13 -2.06775 -0.00106 -0.00843 -0.00609 -0.01462 -2.08237 D14 0.00042 0.00000 0.00000 0.00007 0.00007 0.00049 Item Value Threshold Converged? Maximum Force 0.003635 0.000450 NO RMS Force 0.001552 0.000300 NO Maximum Displacement 0.033703 0.001800 NO RMS Displacement 0.013055 0.001200 NO Predicted change in Energy=-3.231781D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.984286 -0.663222 0.000047 2 6 0 -0.984173 0.663443 0.000102 3 6 0 1.157660 -0.000092 0.000112 4 1 0 -1.777191 -1.394874 0.000188 5 1 0 -1.776899 1.395284 0.000116 6 1 0 1.785253 -0.000210 -0.901063 7 1 0 1.784676 -0.000162 0.901705 8 8 0 0.313609 -1.156175 -0.000124 9 8 0 0.313862 1.156127 -0.000168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326665 0.000000 3 C 2.242248 2.242259 0.000000 4 H 1.078893 2.205797 3.249425 0.000000 5 H 2.205830 1.078891 3.249417 2.790158 0.000000 6 H 2.986960 2.987014 1.098175 3.930438 3.930452 7 H 2.986602 2.986601 1.098190 3.929993 3.930007 8 O 1.388357 2.235005 1.431416 2.104381 3.298511 9 O 2.234999 1.388393 1.431375 3.298500 2.104395 6 7 8 9 6 H 0.000000 7 H 1.802768 0.000000 8 O 2.076941 2.076945 0.000000 9 O 2.076949 2.076938 2.312302 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 -0.988730 -0.663310 0.000042 2 6 0 -0.988720 0.663355 0.000097 3 6 0 1.153165 -0.000014 0.000107 4 1 0 -1.781578 -1.395022 0.000184 5 1 0 -1.781502 1.395136 0.000112 6 1 0 1.780758 -0.000084 -0.901067 7 1 0 1.780181 -0.000036 0.901701 8 8 0 0.309203 -1.156163 -0.000128 9 8 0 0.309278 1.156140 -0.000173 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8813506 8.5830244 4.4918898 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 177.3275034621 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: "H:\Uni 3\Comp\Exercise 2\eneoxazole\B3LYP_Optimised_withmos.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 -0.000007 -0.000056 Ang= 0.01 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) = -267.110211003 A.U. after 10 cycles NFock= 10 Conv=0.54D-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 0.000317592 -0.002675162 0.000011422 2 6 0.000341861 0.002679105 -0.000009582 3 6 -0.001495603 -0.000012720 0.000003767 4 1 0.000231164 0.000453842 -0.000002094 5 1 0.000228978 -0.000456200 0.000001964 6 1 0.000258933 0.000003145 -0.000488678 7 1 0.000260829 0.000000649 0.000489415 8 8 -0.000063905 0.000038686 -0.000005777 9 8 -0.000079848 -0.000031344 -0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.002679105 RMS 0.000815030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001995367 RMS 0.000435651 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= -3.29D-04 DEPred=-3.23D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.35D-02 DXNew= 8.2764D-01 2.2055D-01 Trust test= 1.02D+00 RLast= 7.35D-02 DXMaxT set to 4.92D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01057 0.02034 0.02357 0.02607 0.07286 Eigenvalues --- 0.08704 0.11653 0.12010 0.13508 0.16000 Eigenvalues --- 0.22526 0.25248 0.32235 0.33957 0.34738 Eigenvalues --- 0.36266 0.37441 0.38098 0.42839 0.44217 Eigenvalues --- 0.58476 RFO step: Lambda=-1.68194859D-05 EMin= 1.05691862D-02 Quartic linear search produced a step of 0.04867. Iteration 1 RMS(Cart)= 0.00114179 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50703 0.00200 0.00004 0.00362 0.00366 2.51070 R2 2.03881 -0.00048 0.00005 -0.00121 -0.00117 2.03765 R3 2.62362 -0.00060 -0.00024 -0.00133 -0.00157 2.62205 R4 2.03881 -0.00048 0.00005 -0.00121 -0.00117 2.03764 R5 2.62368 -0.00061 -0.00024 -0.00136 -0.00160 2.62208 R6 2.07525 0.00055 0.00033 0.00147 0.00180 2.07705 R7 2.07528 0.00055 0.00033 0.00147 0.00180 2.07708 R8 2.70498 -0.00014 -0.00063 -0.00059 -0.00122 2.70377 R9 2.70491 -0.00013 -0.00063 -0.00056 -0.00119 2.70372 A1 2.31612 -0.00013 -0.00114 -0.00095 -0.00209 2.31403 A2 1.93369 -0.00010 -0.00020 0.00027 0.00007 1.93376 A3 2.03337 0.00023 0.00134 0.00068 0.00202 2.03539 A4 2.31620 -0.00013 -0.00115 -0.00098 -0.00213 2.31407 A5 1.93365 -0.00010 -0.00019 0.00030 0.00010 1.93375 A6 2.03334 0.00023 0.00134 0.00069 0.00203 2.03537 A7 1.92561 0.00008 -0.00159 0.00050 -0.00109 1.92451 A8 1.91427 -0.00021 0.00042 -0.00088 -0.00046 1.91381 A9 1.91433 -0.00022 0.00042 -0.00094 -0.00052 1.91382 A10 1.91426 -0.00022 0.00042 -0.00088 -0.00046 1.91381 A11 1.91430 -0.00022 0.00042 -0.00088 -0.00046 1.91384 A12 1.88051 0.00080 -0.00005 0.00313 0.00308 1.88359 A13 1.83846 -0.00030 0.00022 -0.00184 -0.00162 1.83683 A14 1.83847 -0.00030 0.00022 -0.00185 -0.00163 1.83684 D1 -0.00024 0.00000 0.00001 0.00013 0.00014 -0.00010 D2 -3.14159 0.00000 0.00001 0.00000 0.00000 -3.14158 D3 3.14146 0.00000 0.00000 -0.00004 -0.00003 3.14142 D4 0.00011 0.00000 0.00000 -0.00017 -0.00017 -0.00006 D5 0.00021 0.00000 0.00000 0.00018 0.00018 0.00038 D6 -3.14130 0.00000 -0.00001 0.00004 0.00003 -3.14127 D7 -0.00037 0.00000 -0.00001 0.00009 0.00008 -0.00029 D8 3.14142 0.00000 0.00000 -0.00002 -0.00003 3.14139 D9 -2.08336 -0.00009 -0.00072 -0.00034 -0.00106 -2.08442 D10 2.08246 0.00009 0.00071 0.00017 0.00088 2.08334 D11 -0.00043 0.00000 0.00000 -0.00012 -0.00012 -0.00055 D12 2.08338 0.00009 0.00072 0.00027 0.00100 2.08438 D13 -2.08237 -0.00009 -0.00071 -0.00027 -0.00098 -2.08335 D14 0.00049 0.00000 0.00000 0.00002 0.00003 0.00052 Item Value Threshold Converged? Maximum Force 0.001995 0.000450 NO RMS Force 0.000436 0.000300 NO Maximum Displacement 0.003390 0.001800 NO RMS Displacement 0.001142 0.001200 YES Predicted change in Energy=-9.128650D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983106 -0.664190 0.000094 2 6 0 -0.982976 0.664413 0.000064 3 6 0 1.155866 -0.000102 0.000114 4 1 0 -1.777093 -1.393754 0.000237 5 1 0 -1.776795 1.394158 0.000096 6 1 0 1.784512 -0.000162 -0.901487 7 1 0 1.783905 -0.000196 0.902159 8 8 0 0.313972 -1.156960 -0.000194 9 8 0 0.314226 1.156910 -0.000170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328603 0.000000 3 C 2.239691 2.239693 0.000000 4 H 1.078276 2.206055 3.247232 0.000000 5 H 2.206069 1.078275 3.247223 2.787913 0.000000 6 H 2.985547 2.985539 1.099127 3.929407 3.929362 7 H 2.985123 2.985148 1.099144 3.928890 3.928934 8 O 1.387527 2.235950 1.430771 2.104430 3.298410 9 O 2.235951 1.387546 1.430746 3.298410 2.104436 6 7 8 9 6 H 0.000000 7 H 1.803646 0.000000 8 O 2.076776 2.076788 0.000000 9 O 2.076760 2.076788 2.313870 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 -0.987768 -0.664265 0.000101 2 6 0 -0.987725 0.664338 0.000071 3 6 0 1.151160 -0.000036 0.000121 4 1 0 -1.781708 -1.393881 0.000244 5 1 0 -1.781592 1.394031 0.000103 6 1 0 1.779806 -0.000056 -0.901480 7 1 0 1.779199 -0.000089 0.902166 8 8 0 0.309342 -1.156949 -0.000187 9 8 0 0.309444 1.156921 -0.000162 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975151 8.5707725 4.4927843 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 177.3465402531 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 2\eneoxazole\B3LYP_Optimised_withmos.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000003 0.000007 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) = -267.110218587 A.U. after 8 cycles NFock= 8 Conv=0.72D-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 -0.000103676 -0.000017457 -0.000001288 2 6 -0.000092738 0.000020666 0.000002830 3 6 0.000696466 -0.000007226 -0.000001890 4 1 -0.000017921 0.000048040 -0.000002081 5 1 -0.000019362 -0.000048698 0.000002449 6 1 -0.000049905 -0.000000999 -0.000030507 7 1 -0.000051336 0.000001535 0.000032678 8 8 -0.000175009 0.000162974 0.000001825 9 8 -0.000186519 -0.000158835 -0.000004015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000696466 RMS 0.000153352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000367002 RMS 0.000102420 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= -7.58D-06 DEPred=-9.13D-06 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 8.28D-03 DXNew= 8.2764D-01 2.4827D-02 Trust test= 8.31D-01 RLast= 8.28D-03 DXMaxT set to 4.92D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01056 0.02035 0.02355 0.02606 0.07265 Eigenvalues --- 0.09041 0.11676 0.12033 0.12605 0.16000 Eigenvalues --- 0.22527 0.28206 0.33693 0.33958 0.35225 Eigenvalues --- 0.36271 0.37441 0.37645 0.42839 0.45212 Eigenvalues --- 0.57570 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.87258594D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85627 0.14373 Iteration 1 RMS(Cart)= 0.00036468 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 2.51070 -0.00014 -0.00053 0.00036 -0.00016 2.51053 R2 2.03765 -0.00002 0.00017 -0.00024 -0.00007 2.03758 R3 2.62205 0.00007 0.00023 -0.00016 0.00006 2.62211 R4 2.03764 -0.00002 0.00017 -0.00023 -0.00007 2.03758 R5 2.62208 0.00007 0.00023 -0.00018 0.00005 2.62213 R6 2.07705 0.00000 -0.00026 0.00026 0.00000 2.07705 R7 2.07708 0.00000 -0.00026 0.00026 0.00001 2.07709 R8 2.70377 0.00013 0.00018 0.00016 0.00033 2.70410 R9 2.70372 0.00014 0.00017 0.00018 0.00035 2.70407 A1 2.31403 -0.00002 0.00030 -0.00040 -0.00010 2.31394 A2 1.93376 -0.00006 -0.00001 -0.00023 -0.00024 1.93353 A3 2.03539 0.00008 -0.00029 0.00063 0.00034 2.03572 A4 2.31407 -0.00002 0.00031 -0.00041 -0.00011 2.31396 A5 1.93375 -0.00006 -0.00001 -0.00022 -0.00023 1.93351 A6 2.03537 0.00008 -0.00029 0.00063 0.00034 2.03572 A7 1.92451 0.00005 0.00016 0.00066 0.00082 1.92533 A8 1.91381 0.00008 0.00007 0.00001 0.00007 1.91388 A9 1.91382 0.00008 0.00007 0.00001 0.00008 1.91390 A10 1.91381 0.00008 0.00007 0.00001 0.00008 1.91389 A11 1.91384 0.00007 0.00007 -0.00001 0.00006 1.91389 A12 1.88359 -0.00037 -0.00044 -0.00071 -0.00115 1.88244 A13 1.83683 0.00024 0.00023 0.00058 0.00081 1.83765 A14 1.83684 0.00024 0.00023 0.00058 0.00081 1.83765 D1 -0.00010 0.00000 -0.00002 0.00004 0.00002 -0.00008 D2 -3.14158 0.00000 0.00000 0.00007 0.00007 -3.14151 D3 3.14142 0.00000 0.00000 0.00005 0.00006 3.14148 D4 -0.00006 0.00000 0.00002 0.00008 0.00010 0.00005 D5 0.00038 0.00000 -0.00003 -0.00002 -0.00005 0.00034 D6 -3.14127 0.00000 0.00000 -0.00001 -0.00002 -3.14129 D7 -0.00029 0.00000 -0.00001 -0.00010 -0.00012 -0.00041 D8 3.14139 0.00000 0.00000 -0.00008 -0.00008 3.14132 D9 -2.08442 0.00008 0.00015 0.00036 0.00051 -2.08390 D10 2.08334 -0.00008 -0.00013 -0.00047 -0.00060 2.08274 D11 -0.00055 0.00000 0.00002 -0.00004 -0.00003 -0.00058 D12 2.08438 -0.00008 -0.00014 -0.00032 -0.00046 2.08392 D13 -2.08335 0.00008 0.00014 0.00050 0.00064 -2.08271 D14 0.00052 0.00000 0.00000 0.00009 0.00009 0.00060 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.001269 0.001800 YES RMS Displacement 0.000365 0.001200 YES Predicted change in Energy=-6.347423D-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(1,4) 1.0783 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3875 -DE/DX = 0.0001 ! ! R4 R(2,5) 1.0783 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3875 -DE/DX = 0.0001 ! ! R6 R(3,6) 1.0991 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0991 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4308 -DE/DX = 0.0001 ! ! R9 R(3,9) 1.4307 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 132.5843 -DE/DX = 0.0 ! ! A2 A(2,1,8) 110.7965 -DE/DX = -0.0001 ! ! A3 A(4,1,8) 116.6191 -DE/DX = 0.0001 ! ! A4 A(1,2,5) 132.5862 -DE/DX = 0.0 ! ! A5 A(1,2,9) 110.7955 -DE/DX = -0.0001 ! ! A6 A(5,2,9) 116.6183 -DE/DX = 0.0001 ! ! A7 A(6,3,7) 110.2665 -DE/DX = 0.0001 ! ! A8 A(6,3,8) 109.6532 -DE/DX = 0.0001 ! ! A9 A(6,3,9) 109.6536 -DE/DX = 0.0001 ! ! A10 A(7,3,8) 109.6531 -DE/DX = 0.0001 ! ! A11 A(7,3,9) 109.6548 -DE/DX = 0.0001 ! ! A12 A(8,3,9) 107.9219 -DE/DX = -0.0004 ! ! A13 A(1,8,3) 105.2428 -DE/DX = 0.0002 ! ! A14 A(2,9,3) 105.2433 -DE/DX = 0.0002 ! ! D1 D(4,1,2,5) -0.0056 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -179.9993 -DE/DX = 0.0 ! ! D3 D(8,1,2,5) 179.9903 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0034 -DE/DX = 0.0 ! ! D5 D(2,1,8,3) 0.0219 -DE/DX = 0.0 ! ! D6 D(4,1,8,3) -179.9815 -DE/DX = 0.0 ! ! D7 D(1,2,9,3) -0.0167 -DE/DX = 0.0 ! ! D8 D(5,2,9,3) 179.9886 -DE/DX = 0.0 ! ! D9 D(6,3,8,1) -119.4282 -DE/DX = 0.0001 ! ! D10 D(7,3,8,1) 119.3664 -DE/DX = -0.0001 ! ! D11 D(9,3,8,1) -0.0316 -DE/DX = 0.0 ! ! D12 D(6,3,9,2) 119.4261 -DE/DX = -0.0001 ! ! D13 D(7,3,9,2) -119.3672 -DE/DX = 0.0001 ! ! D14 D(8,3,9,2) 0.0297 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983106 -0.664190 0.000094 2 6 0 -0.982976 0.664413 0.000064 3 6 0 1.155866 -0.000102 0.000114 4 1 0 -1.777093 -1.393754 0.000237 5 1 0 -1.776795 1.394158 0.000096 6 1 0 1.784512 -0.000162 -0.901487 7 1 0 1.783905 -0.000196 0.902159 8 8 0 0.313972 -1.156960 -0.000194 9 8 0 0.314226 1.156910 -0.000170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328603 0.000000 3 C 2.239691 2.239693 0.000000 4 H 1.078276 2.206055 3.247232 0.000000 5 H 2.206069 1.078275 3.247223 2.787913 0.000000 6 H 2.985547 2.985539 1.099127 3.929407 3.929362 7 H 2.985123 2.985148 1.099144 3.928890 3.928934 8 O 1.387527 2.235950 1.430771 2.104430 3.298410 9 O 2.235951 1.387546 1.430746 3.298410 2.104436 6 7 8 9 6 H 0.000000 7 H 1.803646 0.000000 8 O 2.076776 2.076788 0.000000 9 O 2.076760 2.076788 2.313870 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 -0.987768 -0.664265 0.000101 2 6 0 -0.987725 0.664338 0.000071 3 6 0 1.151160 -0.000036 0.000121 4 1 0 -1.781708 -1.393881 0.000244 5 1 0 -1.781592 1.394031 0.000103 6 1 0 1.779806 -0.000056 -0.901480 7 1 0 1.779199 -0.000089 0.902166 8 8 0 0.309342 -1.156949 -0.000187 9 8 0 0.309444 1.156921 -0.000162 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975151 8.5707725 4.4927843 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17672 -19.17672 -10.29318 -10.23437 -10.23346 Alpha occ. eigenvalues -- -1.10763 -1.01373 -0.77024 -0.64967 -0.61470 Alpha occ. eigenvalues -- -0.53874 -0.50186 -0.45166 -0.44338 -0.38921 Alpha occ. eigenvalues -- -0.35747 -0.35381 -0.34747 -0.19198 Alpha virt. eigenvalues -- 0.04242 0.11206 0.11862 0.12951 0.14385 Alpha virt. eigenvalues -- 0.16597 0.16702 0.19003 0.32781 0.39142 Alpha virt. eigenvalues -- 0.48386 0.51811 0.52615 0.54661 0.58589 Alpha virt. eigenvalues -- 0.60587 0.62259 0.67071 0.73050 0.81340 Alpha virt. eigenvalues -- 0.81347 0.82909 0.86855 0.89962 0.97004 Alpha virt. eigenvalues -- 1.00043 1.03208 1.05835 1.06479 1.13706 Alpha virt. eigenvalues -- 1.21242 1.34427 1.38942 1.40198 1.45633 Alpha virt. eigenvalues -- 1.51159 1.57588 1.69489 1.70470 1.89267 Alpha virt. eigenvalues -- 1.90806 1.93533 1.97312 1.98175 2.04103 Alpha virt. eigenvalues -- 2.18563 2.20268 2.21277 2.21968 2.36803 Alpha virt. eigenvalues -- 2.42629 2.54793 2.55006 2.67393 2.73093 Alpha virt. eigenvalues -- 2.73605 2.85794 2.90601 3.10439 3.92835 Alpha virt. eigenvalues -- 4.01696 4.14809 4.29424 4.34226 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17672 -19.17672 -10.29318 -10.23437 -10.23346 1 1 C 1S 0.00001 -0.00001 -0.00009 0.70225 -0.70170 2 2S 0.00020 0.00021 -0.00033 0.03426 -0.03496 3 2PX 0.00032 0.00016 0.00005 0.00077 -0.00079 4 2PY -0.00009 -0.00013 -0.00016 -0.00045 -0.00009 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00193 -0.00100 0.00051 -0.00463 0.01151 7 3PX -0.00170 -0.00025 0.00113 -0.00008 -0.00015 8 3PY 0.00019 0.00051 0.00081 0.00019 0.00287 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00012 0.00003 0.00018 -0.00652 0.00615 11 4YY 0.00014 -0.00004 -0.00001 -0.00660 0.00627 12 4ZZ 0.00003 -0.00002 -0.00013 -0.00699 0.00680 13 4XY -0.00005 -0.00010 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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4XZ 0.00467 83 4YZ 0.00377 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.815471 0.635540 -0.059904 0.372818 -0.041708 0.005251 2 C 0.635540 4.815488 -0.059904 -0.041710 0.372818 0.005251 3 C -0.059904 -0.059904 4.648228 0.006326 0.006326 0.362042 4 H 0.372818 -0.041710 0.006326 0.529375 0.000813 -0.000162 5 H -0.041708 0.372818 0.006326 0.000813 0.529373 -0.000162 6 H 0.005251 0.005251 0.362042 -0.000162 -0.000162 0.638847 7 H 0.005256 0.005256 0.362007 -0.000162 -0.000162 -0.072934 8 O 0.249934 -0.044223 0.263298 -0.034933 0.002725 -0.042472 9 O -0.044221 0.249930 0.263308 0.002725 -0.034932 -0.042473 7 8 9 1 C 0.005256 0.249934 -0.044221 2 C 0.005256 -0.044223 0.249930 3 C 0.362007 0.263298 0.263308 4 H -0.000162 -0.034933 0.002725 5 H -0.000162 0.002725 -0.034932 6 H -0.072934 -0.042472 -0.042473 7 H 0.638992 -0.042510 -0.042511 8 O -0.042510 8.165645 -0.040069 9 O -0.042511 -0.040069 8.165639 Mulliken charges: 1 1 C 0.061564 2 C 0.061554 3 C 0.208274 4 H 0.164910 5 H 0.164910 6 H 0.146812 7 H 0.146769 8 O -0.477397 9 O -0.477395 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226473 2 C 0.226464 3 C 0.501855 8 O -0.477397 9 O -0.477395 Electronic spatial extent (au): = 298.1002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5849 Y= 0.0000 Z= 0.0006 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1249 YY= -30.9153 ZZ= -29.4399 XY= -0.0003 XZ= -0.0004 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7018 YY= -3.0886 ZZ= -1.6132 XY= -0.0003 XZ= -0.0004 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5825 YYY= 0.0008 ZZZ= -0.0018 XYY= -6.3306 XXY= -0.0006 XXZ= -0.0007 XZZ= 3.4844 YZZ= -0.0002 YYZ= 0.0008 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5172 YYYY= -155.9849 ZZZZ= -33.6552 XXXY= 0.0008 XXXZ= -0.0036 YYYX= -0.0010 YYYZ= -0.0002 ZZZX= 0.0025 ZZZY= 0.0003 XXYY= -47.2363 XXZZ= -36.6949 YYZZ= -32.2128 XXYZ= -0.0006 YYXZ= 0.0003 ZZXY= 0.0001 N-N= 1.773465402531D+02 E-N=-9.797047088584D+02 KE= 2.647843079875D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176724 29.026825 2 O -19.176720 29.026991 3 O -10.293185 15.888617 4 O -10.234369 15.873613 5 O -10.233458 15.887531 6 O -1.107627 2.295342 7 O -1.013732 2.786321 8 O -0.770244 1.766525 9 O -0.649675 1.924988 10 O -0.614699 1.770093 11 O -0.538741 1.341622 12 O -0.501862 1.253868 13 O -0.451662 1.616614 14 O -0.443384 1.787922 15 O -0.389208 2.026144 16 O -0.357472 2.535429 17 O -0.353814 1.351997 18 O -0.347465 2.236405 19 O -0.191976 1.995307 20 V 0.042419 1.664938 21 V 0.112055 1.840105 22 V 0.118616 1.008536 23 V 0.129507 1.348592 24 V 0.143845 1.909431 25 V 0.165972 1.422625 26 V 0.167023 1.107926 27 V 0.190030 2.555735 28 V 0.327813 1.716740 29 V 0.391420 2.440684 30 V 0.483860 1.792970 31 V 0.518110 1.930683 32 V 0.526154 2.582201 33 V 0.546606 2.673569 34 V 0.585893 1.861133 35 V 0.605872 2.605318 36 V 0.622588 2.152748 37 V 0.670711 2.040778 38 V 0.730504 2.069405 39 V 0.813397 2.641967 40 V 0.813473 2.562725 41 V 0.829087 2.799633 42 V 0.868553 2.450711 43 V 0.899616 2.675308 44 V 0.970042 3.538365 45 V 1.000432 2.407168 46 V 1.032085 2.468186 47 V 1.058351 2.711879 48 V 1.064793 3.192328 49 V 1.137061 2.683802 50 V 1.212421 2.708590 51 V 1.344269 3.220573 52 V 1.389425 2.541246 53 V 1.401979 2.492497 54 V 1.456335 2.705911 55 V 1.511589 2.854727 56 V 1.575885 2.707609 57 V 1.694893 2.857710 58 V 1.704701 2.715780 59 V 1.892674 3.538113 60 V 1.908062 3.769501 61 V 1.935328 3.487303 62 V 1.973122 3.349174 63 V 1.981752 3.725569 64 V 2.041033 3.725995 65 V 2.185633 3.700331 66 V 2.202676 3.900796 67 V 2.212774 3.449358 68 V 2.219680 3.422866 69 V 2.368026 3.618267 70 V 2.426291 3.728119 71 V 2.547932 4.371562 72 V 2.550060 3.799376 73 V 2.673935 4.398912 74 V 2.730935 4.887190 75 V 2.736047 4.359419 76 V 2.857940 4.565463 77 V 2.906015 4.700549 78 V 3.104385 4.803463 79 V 3.928347 10.624492 80 V 4.016957 11.007285 81 V 4.148086 10.351237 82 V 4.294239 10.115830 83 V 4.342262 10.010258 Total kinetic energy from orbitals= 2.647843079875D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RB3LYP|6-31G(d)|C3H4O2|RW1515|14-N ov-2017|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultrafine pop=full||Title Card Required||0,1|C,-0.98310 59261,-0.6641901271,0.0000941506|C,-0.9829756245,0.6644131845,0.000064 0913|C,1.1558659678,-0.0001016503,0.0001139495|H,-1.777093319,-1.39375 43564,0.0002371287|H,-1.7767945462,1.3941581682,0.0000958753|H,1.78451 1959,-0.000162145,-0.9014869114|H,1.7839049689,-0.000195862,0.90215893 09|O,0.3139717033,-1.1569595796,-0.0001936795|O,0.3142258167,1.1569103 676,-0.0001695354||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1102186| RMSD=7.181e-009|RMSF=1.534e-004|Dipole=-0.2301275,0.0000224,0.0002539| Quadrupole=3.4956601,-2.2962859,-1.1993742,-0.0006075,-0.0003058,-0.00 01983|PG=C01 [X(C3H4O2)]||@ Other things may change us, but we start and end with family. -- Anthony Brandt Job cpu time: 0 days 0 hours 2 minutes 3.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 13:46:52 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Uni 3\Comp\Exercise 2\eneoxazole\B3LYP_Optimised_withmos.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9831059261,-0.6641901271,0.0000941506 C,0,-0.9829756245,0.6644131845,0.0000640913 C,0,1.1558659678,-0.0001016503,0.0001139495 H,0,-1.777093319,-1.3937543564,0.0002371287 H,0,-1.7767945462,1.3941581682,0.0000958753 H,0,1.784511959,-0.000162145,-0.9014869114 H,0,1.7839049689,-0.000195862,0.9021589309 O,0,0.3139717033,-1.1569595796,-0.0001936795 O,0,0.3142258167,1.1569103676,-0.0001695354 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(1,4) 1.0783 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3875 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0783 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.3875 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.0991 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0991 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4308 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.4307 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 132.5843 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 110.7965 calculate D2E/DX2 analytically ! ! A3 A(4,1,8) 116.6191 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 132.5862 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 110.7955 calculate D2E/DX2 analytically ! ! A6 A(5,2,9) 116.6183 calculate D2E/DX2 analytically ! ! A7 A(6,3,7) 110.2665 calculate D2E/DX2 analytically ! ! A8 A(6,3,8) 109.6532 calculate D2E/DX2 analytically ! ! A9 A(6,3,9) 109.6536 calculate D2E/DX2 analytically ! ! A10 A(7,3,8) 109.6531 calculate D2E/DX2 analytically ! ! A11 A(7,3,9) 109.6548 calculate D2E/DX2 analytically ! ! A12 A(8,3,9) 107.9219 calculate D2E/DX2 analytically ! ! A13 A(1,8,3) 105.2428 calculate D2E/DX2 analytically ! ! A14 A(2,9,3) 105.2433 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -0.0056 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) -179.9993 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,5) 179.9903 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0034 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,3) 0.0219 calculate D2E/DX2 analytically ! ! D6 D(4,1,8,3) -179.9815 calculate D2E/DX2 analytically ! ! D7 D(1,2,9,3) -0.0167 calculate D2E/DX2 analytically ! ! D8 D(5,2,9,3) 179.9886 calculate D2E/DX2 analytically ! ! D9 D(6,3,8,1) -119.4282 calculate D2E/DX2 analytically ! ! D10 D(7,3,8,1) 119.3664 calculate D2E/DX2 analytically ! ! D11 D(9,3,8,1) -0.0316 calculate D2E/DX2 analytically ! ! D12 D(6,3,9,2) 119.4261 calculate D2E/DX2 analytically ! ! D13 D(7,3,9,2) -119.3672 calculate D2E/DX2 analytically ! ! D14 D(8,3,9,2) 0.0297 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 -0.983106 -0.664190 0.000094 2 6 0 -0.982976 0.664413 0.000064 3 6 0 1.155866 -0.000102 0.000114 4 1 0 -1.777093 -1.393754 0.000237 5 1 0 -1.776795 1.394158 0.000096 6 1 0 1.784512 -0.000162 -0.901487 7 1 0 1.783905 -0.000196 0.902159 8 8 0 0.313972 -1.156960 -0.000194 9 8 0 0.314226 1.156910 -0.000170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328603 0.000000 3 C 2.239691 2.239693 0.000000 4 H 1.078276 2.206055 3.247232 0.000000 5 H 2.206069 1.078275 3.247223 2.787913 0.000000 6 H 2.985547 2.985539 1.099127 3.929407 3.929362 7 H 2.985123 2.985148 1.099144 3.928890 3.928934 8 O 1.387527 2.235950 1.430771 2.104430 3.298410 9 O 2.235951 1.387546 1.430746 3.298410 2.104436 6 7 8 9 6 H 0.000000 7 H 1.803646 0.000000 8 O 2.076776 2.076788 0.000000 9 O 2.076760 2.076788 2.313870 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 -0.987768 -0.664265 0.000101 2 6 0 -0.987725 0.664338 0.000071 3 6 0 1.151160 -0.000036 0.000121 4 1 0 -1.781708 -1.393881 0.000244 5 1 0 -1.781592 1.394031 0.000103 6 1 0 1.779806 -0.000056 -0.901480 7 1 0 1.779199 -0.000089 0.902166 8 8 0 0.309342 -1.156949 -0.000187 9 8 0 0.309444 1.156921 -0.000162 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975151 8.5707725 4.4927843 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.866611141301 -1.255278694379 0.000191223903 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 -1.866611141301 -1.255278694379 0.000191223903 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 -1.866611141301 -1.255278694379 0.000191223903 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.866611141301 -1.255278694379 0.000191223903 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.866529443035 1.255417714625 0.000134420000 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 -1.866529443035 1.255417714625 0.000134420000 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 -1.866529443035 1.255417714625 0.000134420000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.866529443035 1.255417714625 0.000134420000 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.175377693883 -0.000068454655 0.000228638315 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.175377693883 -0.000068454655 0.000228638315 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.175377693883 -0.000068454655 0.000228638315 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.175377693883 -0.000068454655 0.000228638315 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -3.366939513344 -2.634053609550 0.000461413418 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -3.366939513344 -2.634053609550 0.000461413418 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -3.366720173559 2.634337570016 0.000194483150 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -3.366720173559 2.634337570016 0.000194483150 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 3.363346456687 -0.000104920576 -1.703550069847 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 3.363346456687 -0.000104920576 -1.703550069847 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 3.362199415753 -0.000168711736 1.704846612787 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 3.362199415753 -0.000168711736 1.704846612787 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 0.584571371387 -2.186317372260 -0.000352696082 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 0.584571371387 -2.186317372260 -0.000352696082 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 0.584571371387 -2.186317372260 -0.000352696082 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 0.584571371387 -2.186317372260 -0.000352696082 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 0.584765023261 2.186263157047 -0.000307070520 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 0.584765023261 2.186263157047 -0.000307070520 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 0.584765023261 2.186263157047 -0.000307070520 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 0.584765023261 2.186263157047 -0.000307070520 0.8000000000D+00 0.1000000000D+01 There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3465402531 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 2\eneoxazole\B3LYP_Optimised_withmos.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) = -267.110218587 A.U. after 1 cycles NFock= 1 Conv=0.74D-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= 6.22D-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 -- -19.17672 -19.17672 -10.29318 -10.23437 -10.23346 Alpha occ. eigenvalues -- -1.10763 -1.01373 -0.77024 -0.64967 -0.61470 Alpha occ. eigenvalues -- -0.53874 -0.50186 -0.45166 -0.44338 -0.38921 Alpha occ. eigenvalues -- -0.35747 -0.35381 -0.34747 -0.19198 Alpha virt. eigenvalues -- 0.04242 0.11206 0.11862 0.12951 0.14385 Alpha virt. eigenvalues -- 0.16597 0.16702 0.19003 0.32781 0.39142 Alpha virt. eigenvalues -- 0.48386 0.51811 0.52615 0.54661 0.58589 Alpha virt. eigenvalues -- 0.60587 0.62259 0.67071 0.73050 0.81340 Alpha virt. eigenvalues -- 0.81347 0.82909 0.86855 0.89962 0.97004 Alpha virt. eigenvalues -- 1.00043 1.03208 1.05835 1.06479 1.13706 Alpha virt. eigenvalues -- 1.21242 1.34427 1.38942 1.40198 1.45633 Alpha virt. eigenvalues -- 1.51159 1.57588 1.69489 1.70470 1.89267 Alpha virt. eigenvalues -- 1.90806 1.93533 1.97312 1.98175 2.04103 Alpha virt. eigenvalues -- 2.18563 2.20268 2.21277 2.21968 2.36803 Alpha virt. eigenvalues -- 2.42629 2.54793 2.55006 2.67393 2.73093 Alpha virt. eigenvalues -- 2.73605 2.85794 2.90601 3.10439 3.92835 Alpha virt. eigenvalues -- 4.01696 4.14809 4.29424 4.34226 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17672 -19.17672 -10.29318 -10.23437 -10.23346 1 1 C 1S 0.00001 -0.00001 -0.00009 0.70239 -0.70156 2 2S 0.00022 0.00019 -0.00033 0.03427 -0.03495 3 2PX 0.00033 0.00014 0.00005 0.00077 -0.00079 4 2PY -0.00010 -0.00012 -0.00016 -0.00045 -0.00009 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00200 -0.00085 0.00051 -0.00464 0.01151 7 3PX -0.00172 -0.00012 0.00113 -0.00008 -0.00015 8 3PY 0.00022 0.00049 0.00081 0.00019 0.00287 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00012 0.00002 0.00018 -0.00652 0.00615 11 4YY 0.00014 -0.00005 -0.00001 -0.00660 0.00627 12 4ZZ 0.00003 -0.00002 -0.00013 -0.00699 0.00680 13 4XY -0.00006 -0.00010 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 0.70122 0.70274 17 2S -0.00013 0.00026 -0.00033 0.03421 0.03501 18 2PX -0.00026 0.00025 0.00005 0.00077 0.00079 19 2PY -0.00005 0.00015 0.00016 0.00045 -0.00009 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00155 -0.00152 0.00051 -0.00462 -0.01152 22 3PX 0.00155 -0.00074 0.00113 -0.00008 0.00015 23 3PY 0.00003 -0.00054 -0.00081 -0.00019 0.00287 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00011 0.00006 0.00018 -0.00651 -0.00616 26 4YY -0.00015 0.00000 -0.00001 -0.00659 -0.00628 27 4ZZ -0.00004 -0.00001 -0.00013 -0.00698 -0.00681 28 4XY -0.00002 0.00011 -0.00002 0.00002 -0.00003 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 32 2S 0.00006 0.00035 0.04858 -0.00047 0.00000 33 2PX -0.00005 -0.00027 -0.00103 -0.00018 0.00000 34 2PY -0.00042 0.00008 0.00000 0.00000 -0.00003 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00051 -0.00274 -0.01331 0.00274 0.00000 37 3PX 0.00015 0.00081 0.00030 -0.00180 0.00000 38 3PY 0.00119 -0.00022 0.00000 0.00000 -0.00042 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00003 0.00017 -0.00871 0.00030 0.00000 41 4YY 0.00007 0.00039 -0.00872 0.00005 0.00000 42 4ZZ 0.00001 0.00003 -0.00881 -0.00014 0.00000 43 4XY 0.00020 -0.00004 0.00000 0.00000 -0.00004 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00001 0.00012 0.00008 -0.00043 0.00031 47 2S -0.00026 0.00017 0.00067 0.00121 -0.00119 48 5 H 1S 0.00004 0.00012 0.00008 -0.00042 -0.00031 49 2S 0.00031 0.00007 0.00067 0.00120 0.00119 50 6 H 1S 0.00003 0.00015 -0.00014 -0.00012 0.00000 51 2S 0.00001 0.00005 0.00262 0.00011 0.00000 52 7 H 1S 0.00003 0.00015 -0.00014 -0.00012 0.00000 53 2S 0.00001 0.00005 0.00262 0.00011 0.00000 54 8 O 1S 0.81913 0.56083 -0.00006 0.00005 0.00005 55 2S 0.02124 0.01463 0.00004 0.00046 -0.00009 56 2PX -0.00025 -0.00015 -0.00010 0.00004 -0.00002 57 2PY 0.00076 0.00049 0.00001 0.00007 0.00003 58 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 3S 0.01088 0.00706 0.00105 -0.00194 -0.00059 60 3PX -0.00027 -0.00009 0.00057 0.00030 -0.00082 61 3PY 0.00030 0.00028 -0.00053 -0.00107 0.00015 62 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XX -0.00677 -0.00463 -0.00021 -0.00018 0.00054 64 4YY -0.00678 -0.00468 -0.00053 0.00014 0.00014 65 4ZZ -0.00673 -0.00456 0.00013 0.00045 -0.00019 66 4XY -0.00002 0.00000 -0.00025 0.00011 -0.00030 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S -0.56081 0.81914 -0.00006 0.00005 -0.00005 70 2S -0.01451 0.02132 0.00004 0.00046 0.00009 71 2PX 0.00018 -0.00023 -0.00010 0.00004 0.00002 72 2PY 0.00053 -0.00073 -0.00001 -0.00007 0.00003 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S -0.00759 0.01052 0.00105 -0.00194 0.00059 75 3PX 0.00022 -0.00018 0.00057 0.00030 0.00082 76 3PY 0.00018 -0.00037 0.00053 0.00107 0.00015 77 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XX 0.00463 -0.00676 -0.00021 -0.00018 -0.00054 79 4YY 0.00463 -0.00681 -0.00053 0.00014 -0.00014 80 4ZZ 0.00463 -0.00668 0.00013 0.00045 0.00019 81 4XY -0.00002 0.00001 0.00025 -0.00011 -0.00030 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -1.10763 -1.01373 -0.77024 -0.64967 -0.61470 1 1 C 1S -0.05906 -0.04458 -0.13111 -0.06930 0.09835 2 2S 0.10914 0.08548 0.26362 0.14010 -0.20417 3 2PX 0.07578 0.07513 -0.00200 -0.11804 0.00035 4 2PY 0.00911 -0.04843 0.07966 0.16707 0.14817 5 2PZ -0.00001 -0.00001 -0.00001 0.00004 0.00001 6 3S 0.03808 -0.01423 0.17369 0.11070 -0.17622 7 3PX -0.00570 -0.03776 -0.01181 -0.03340 0.02000 8 3PY -0.00249 -0.02815 0.00845 0.02821 0.03958 9 3PZ 0.00000 0.00001 0.00000 0.00001 0.00000 10 4XX 0.01164 0.01446 -0.00524 -0.01423 -0.00578 11 4YY -0.00124 -0.00828 0.00766 0.00671 0.00333 12 4ZZ -0.00944 -0.00699 -0.01421 -0.00415 0.01101 13 4XY -0.00274 -0.00764 0.00260 0.01235 -0.00150 14 4XZ 0.00000 0.00000 0.00000 0.00001 0.00001 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.05906 0.04458 -0.13111 -0.06931 -0.09835 17 2S 0.10914 -0.08548 0.26362 0.14011 0.20416 18 2PX 0.07578 -0.07513 -0.00200 -0.11805 -0.00033 19 2PY -0.00911 -0.04842 -0.07966 -0.16706 0.14818 20 2PZ -0.00001 0.00001 0.00000 0.00004 -0.00001 21 3S 0.03808 0.01423 0.17369 0.11070 0.17621 22 3PX -0.00570 0.03775 -0.01181 -0.03340 -0.01999 23 3PY 0.00249 -0.02816 -0.00844 -0.02820 0.03959 24 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 25 4XX 0.01164 -0.01446 -0.00524 -0.01423 0.00578 26 4YY -0.00124 0.00828 0.00766 0.00671 -0.00333 27 4ZZ -0.00944 0.00699 -0.01421 -0.00415 -0.01101 28 4XY 0.00274 -0.00763 -0.00259 -0.01235 -0.00150 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.08182 0.00000 0.11440 -0.12717 0.00000 32 2S 0.15775 -0.00001 -0.24027 0.26764 0.00000 33 2PX -0.08487 0.00000 -0.00735 0.08856 -0.00001 34 2PY 0.00001 -0.12566 0.00000 -0.00001 -0.22060 35 2PZ -0.00002 0.00000 0.00002 0.00003 0.00000 36 3S 0.02768 0.00000 -0.16903 0.25061 0.00000 37 3PX 0.01318 0.00000 -0.01337 0.03491 0.00000 38 3PY 0.00000 -0.00550 0.00000 0.00000 -0.05691 39 3PZ 0.00001 0.00000 0.00000 0.00003 0.00000 40 4XX 0.00714 0.00000 0.00784 -0.00319 0.00000 41 4YY 0.00721 0.00000 -0.00401 -0.01312 0.00000 42 4ZZ -0.00992 0.00000 0.00180 0.00599 0.00000 43 4XY 0.00000 0.02465 0.00000 0.00000 0.01938 44 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 45 4YZ 0.00000 0.00001 0.00000 0.00000 0.00001 46 4 H 1S 0.01212 0.01367 0.07080 0.04648 -0.12715 47 2S -0.00538 -0.01506 0.01192 0.01194 -0.05179 48 5 H 1S 0.01212 -0.01367 0.07080 0.04648 0.12714 49 2S -0.00538 0.01506 0.01192 0.01194 0.05179 50 6 H 1S 0.02442 0.00000 -0.07312 0.11670 0.00000 51 2S 0.00032 0.00000 -0.01480 0.03479 0.00000 52 7 H 1S 0.02442 0.00000 -0.07310 0.11669 0.00000 53 2S 0.00031 0.00000 -0.01479 0.03477 0.00000 54 8 O 1S -0.13064 -0.15224 0.02008 0.07014 -0.02769 55 2S 0.28333 0.33491 -0.04853 -0.16608 0.06524 56 2PX -0.02428 -0.03386 -0.15755 0.11116 0.25563 57 2PY 0.08796 0.06286 -0.03190 0.08965 0.05695 58 2PZ 0.00003 0.00003 0.00000 0.00002 0.00000 59 3S 0.28482 0.35730 -0.04869 -0.20786 0.08188 60 3PX -0.00830 -0.02405 -0.07440 0.04170 0.12167 61 3PY 0.05353 0.03885 -0.01257 0.05194 0.02363 62 3PZ 0.00001 0.00002 0.00000 0.00001 0.00000 63 4XX 0.00331 0.00508 0.00568 -0.00036 -0.00903 64 4YY 0.00798 0.00023 -0.00584 0.01012 0.00426 65 4ZZ -0.00968 -0.00899 -0.00144 -0.00149 0.00028 66 4XY 0.00054 -0.00170 -0.01578 0.00322 0.01064 67 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00001 68 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 69 9 O 1S -0.13064 0.15224 0.02007 0.07014 0.02769 70 2S 0.28333 -0.33491 -0.04852 -0.16609 -0.06523 71 2PX -0.02428 0.03385 -0.15755 0.11115 -0.25563 72 2PY -0.08796 0.06286 0.03192 -0.08965 0.05697 73 2PZ 0.00002 -0.00003 0.00000 0.00003 -0.00001 74 3S 0.28482 -0.35730 -0.04867 -0.20787 -0.08186 75 3PX -0.00830 0.02405 -0.07440 0.04170 -0.12167 76 3PY -0.05353 0.03885 0.01258 -0.05195 0.02364 77 3PZ 0.00001 -0.00001 0.00000 0.00001 0.00000 78 4XX 0.00331 -0.00508 0.00568 -0.00036 0.00903 79 4YY 0.00798 -0.00023 -0.00584 0.01012 -0.00426 80 4ZZ -0.00968 0.00899 -0.00144 -0.00149 -0.00028 81 4XY -0.00054 -0.00170 0.01578 -0.00322 0.01064 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -0.53874 -0.50186 -0.45166 -0.44338 -0.38921 1 1 C 1S -0.01161 0.00001 -0.04071 -0.00695 -0.01453 2 2S 0.02393 -0.00001 0.08205 0.01999 0.03141 3 2PX -0.16069 0.00009 -0.24596 0.22687 -0.00464 4 2PY -0.22567 -0.00009 -0.07647 -0.03415 0.31552 5 2PZ 0.00002 0.10490 0.00008 -0.00012 0.00001 6 3S 0.05559 0.00000 0.12845 0.01811 0.05112 7 3PX -0.04426 0.00004 -0.07003 0.08007 -0.01058 8 3PY -0.06723 -0.00002 -0.00400 -0.01268 0.07107 9 3PZ 0.00000 0.04913 0.00003 -0.00005 0.00001 10 4XX -0.00029 0.00001 -0.00724 0.00316 -0.02071 11 4YY 0.00339 0.00000 0.00512 -0.00248 0.00863 12 4ZZ -0.00006 0.00000 -0.00091 -0.00318 0.00143 13 4XY -0.00466 0.00000 0.03014 -0.00828 -0.01074 14 4XZ 0.00000 0.01004 0.00000 -0.00001 0.00000 15 4YZ 0.00000 0.00211 -0.00001 0.00000 0.00000 16 2 C 1S -0.01162 0.00001 0.04072 -0.00695 -0.01453 17 2S 0.02393 -0.00001 -0.08205 0.01998 0.03141 18 2PX -0.16068 0.00010 0.24595 0.22687 -0.00468 19 2PY 0.22569 0.00009 -0.07651 0.03413 -0.31551 20 2PZ 0.00000 0.10490 -0.00004 -0.00011 0.00005 21 3S 0.05559 -0.00002 -0.12845 0.01810 0.05112 22 3PX -0.04426 0.00003 0.07003 0.08007 -0.01059 23 3PY 0.06723 0.00003 -0.00400 0.01268 -0.07106 24 3PZ 0.00000 0.04913 -0.00002 -0.00005 0.00003 25 4XX -0.00029 0.00001 0.00724 0.00316 -0.02071 26 4YY 0.00339 0.00000 -0.00513 -0.00249 0.00862 27 4ZZ -0.00006 0.00000 0.00091 -0.00318 0.00143 28 4XY 0.00466 0.00001 0.03014 0.00828 0.01074 29 4XZ 0.00000 0.01004 -0.00001 -0.00001 0.00001 30 4YZ 0.00000 -0.00212 -0.00001 0.00000 0.00000 31 3 C 1S -0.01431 -0.00002 0.00000 -0.02873 0.04144 32 2S 0.03082 0.00004 0.00000 0.05867 -0.10330 33 2PX 0.21682 -0.00002 0.00000 0.31060 0.17987 34 2PY -0.00001 -0.00002 -0.21092 -0.00002 0.00000 35 2PZ 0.00000 0.38405 -0.00003 -0.00003 0.00009 36 3S 0.05117 0.00006 0.00000 0.07979 -0.11382 37 3PX 0.07203 -0.00002 0.00000 0.11733 0.07703 38 3PY 0.00000 -0.00001 -0.09707 0.00000 0.00000 39 3PZ -0.00001 0.16583 -0.00001 -0.00002 0.00004 40 4XX -0.01445 0.00000 0.00000 0.01266 -0.01269 41 4YY -0.00207 -0.00001 0.00000 -0.03559 0.01049 42 4ZZ 0.01291 0.00001 0.00000 0.02312 0.00488 43 4XY 0.00000 0.00000 0.00977 0.00000 0.00000 44 4XZ -0.00001 0.00664 0.00000 -0.00001 -0.00001 45 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 46 4 H 1S 0.14338 0.00000 0.19665 -0.07944 -0.13243 47 2S 0.08817 0.00000 0.15674 -0.06495 -0.13895 48 5 H 1S 0.14339 -0.00001 -0.19666 -0.07944 -0.13242 49 2S 0.08818 -0.00001 -0.15674 -0.06494 -0.13894 50 6 H 1S 0.07215 -0.15939 0.00001 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4XZ 0.00467 83 4YZ 0.00377 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.815472 0.635539 -0.059904 0.372818 -0.041708 0.005251 2 C 0.635539 4.815487 -0.059904 -0.041710 0.372818 0.005251 3 C -0.059904 -0.059904 4.648228 0.006326 0.006326 0.362042 4 H 0.372818 -0.041710 0.006326 0.529375 0.000813 -0.000162 5 H -0.041708 0.372818 0.006326 0.000813 0.529373 -0.000162 6 H 0.005251 0.005251 0.362042 -0.000162 -0.000162 0.638847 7 H 0.005256 0.005256 0.362007 -0.000162 -0.000162 -0.072934 8 O 0.249934 -0.044223 0.263298 -0.034933 0.002725 -0.042472 9 O -0.044221 0.249930 0.263308 0.002725 -0.034932 -0.042473 7 8 9 1 C 0.005256 0.249934 -0.044221 2 C 0.005256 -0.044223 0.249930 3 C 0.362007 0.263298 0.263308 4 H -0.000162 -0.034933 0.002725 5 H -0.000162 0.002725 -0.034932 6 H -0.072934 -0.042472 -0.042473 7 H 0.638992 -0.042510 -0.042511 8 O -0.042510 8.165646 -0.040069 9 O -0.042511 -0.040069 8.165639 Mulliken charges: 1 1 C 0.061563 2 C 0.061555 3 C 0.208274 4 H 0.164910 5 H 0.164910 6 H 0.146812 7 H 0.146769 8 O -0.477397 9 O -0.477395 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226473 2 C 0.226465 3 C 0.501855 8 O -0.477397 9 O -0.477395 APT charges: 1 1 C 0.240989 2 C 0.240963 3 C 0.778164 4 H 0.082678 5 H 0.082682 6 H -0.080959 7 H -0.081052 8 O -0.631731 9 O -0.631733 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.323667 2 C 0.323645 3 C 0.616153 8 O -0.631731 9 O -0.631733 Electronic spatial extent (au): = 298.1002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5849 Y= 0.0000 Z= 0.0006 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1249 YY= -30.9153 ZZ= -29.4399 XY= -0.0003 XZ= -0.0004 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7018 YY= -3.0886 ZZ= -1.6132 XY= -0.0003 XZ= -0.0004 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5825 YYY= 0.0008 ZZZ= -0.0018 XYY= -6.3306 XXY= -0.0006 XXZ= -0.0007 XZZ= 3.4844 YZZ= -0.0002 YYZ= 0.0008 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5172 YYYY= -155.9849 ZZZZ= -33.6552 XXXY= 0.0008 XXXZ= -0.0036 YYYX= -0.0010 YYYZ= -0.0002 ZZZX= 0.0025 ZZZY= 0.0003 XXYY= -47.2363 XXZZ= -36.6949 YYZZ= -32.2128 XXYZ= -0.0006 YYXZ= 0.0003 ZZXY= 0.0001 N-N= 1.773465402531D+02 E-N=-9.797047098985D+02 KE= 2.647843084582D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176724 29.026828 2 O -19.176720 29.026987 3 O -10.293185 15.888617 4 O -10.234369 15.873613 5 O -10.233458 15.887531 6 O -1.107627 2.295342 7 O -1.013732 2.786321 8 O -0.770244 1.766525 9 O -0.649675 1.924988 10 O -0.614699 1.770093 11 O -0.538741 1.341622 12 O -0.501862 1.253868 13 O -0.451662 1.616614 14 O -0.443384 1.787922 15 O -0.389208 2.026144 16 O -0.357472 2.535429 17 O -0.353814 1.351997 18 O -0.347465 2.236405 19 O -0.191976 1.995307 20 V 0.042419 1.664939 21 V 0.112056 1.840105 22 V 0.118616 1.008536 23 V 0.129507 1.348592 24 V 0.143845 1.909430 25 V 0.165972 1.422625 26 V 0.167023 1.107926 27 V 0.190030 2.555736 28 V 0.327813 1.716740 29 V 0.391420 2.440685 30 V 0.483860 1.792970 31 V 0.518110 1.930683 32 V 0.526154 2.582201 33 V 0.546606 2.673569 34 V 0.585893 1.861133 35 V 0.605872 2.605318 36 V 0.622588 2.152748 37 V 0.670711 2.040778 38 V 0.730504 2.069405 39 V 0.813397 2.641969 40 V 0.813473 2.562723 41 V 0.829087 2.799633 42 V 0.868553 2.450711 43 V 0.899616 2.675308 44 V 0.970042 3.538365 45 V 1.000432 2.407167 46 V 1.032085 2.468186 47 V 1.058351 2.711879 48 V 1.064793 3.192328 49 V 1.137061 2.683802 50 V 1.212421 2.708590 51 V 1.344269 3.220573 52 V 1.389425 2.541246 53 V 1.401979 2.492497 54 V 1.456335 2.705911 55 V 1.511589 2.854727 56 V 1.575885 2.707608 57 V 1.694893 2.857710 58 V 1.704701 2.715780 59 V 1.892674 3.538113 60 V 1.908062 3.769500 61 V 1.935328 3.487303 62 V 1.973122 3.349174 63 V 1.981752 3.725569 64 V 2.041033 3.725995 65 V 2.185633 3.700331 66 V 2.202676 3.900796 67 V 2.212774 3.449358 68 V 2.219680 3.422866 69 V 2.368026 3.618267 70 V 2.426291 3.728119 71 V 2.547932 4.371562 72 V 2.550060 3.799376 73 V 2.673935 4.398912 74 V 2.730935 4.887190 75 V 2.736047 4.359419 76 V 2.857940 4.565463 77 V 2.906015 4.700549 78 V 3.104385 4.803463 79 V 3.928347 10.624492 80 V 4.016957 11.007285 81 V 4.148086 10.351237 82 V 4.294239 10.115830 83 V 4.342262 10.010258 Total kinetic energy from orbitals= 2.647843084582D+02 Exact polarizability: 40.348 0.000 37.587 0.000 0.000 21.920 Approx polarizability: 51.772 0.000 68.670 -0.001 -0.001 30.047 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 --- -110.4697 -15.3635 -1.4875 0.0013 0.0014 0.0015 Low frequencies --- 10.3883 514.6140 712.6062 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.2548671 3.9425943 24.0051587 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 -- -110.4559 514.6140 712.6062 Red. masses -- 2.7311 4.6903 1.1929 Frc consts -- 0.0196 0.7318 0.3569 IR Inten -- 9.3513 0.0000 55.1215 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 6 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 -0.02 4 1 0.00 0.00 0.20 0.00 0.00 0.58 0.00 0.00 -0.70 5 1 0.00 0.00 0.20 0.00 0.00 -0.58 0.00 0.00 -0.70 6 1 0.40 0.00 0.48 0.00 0.08 0.00 0.02 0.00 -0.01 7 1 -0.40 0.00 0.48 0.00 -0.08 0.00 -0.02 0.00 -0.01 8 8 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 -0.02 9 8 0.00 0.00 -0.19 0.00 0.00 0.19 0.00 0.00 -0.02 4 5 6 A A A Frequencies -- 726.1085 777.3093 888.3139 Red. masses -- 8.1048 1.2511 9.0507 Frc consts -- 2.5177 0.4454 4.2079 IR Inten -- 3.7428 0.0000 9.2220 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 6 0.21 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 4 1 0.18 -0.35 0.00 0.00 0.00 0.70 0.28 0.31 0.00 5 1 0.18 0.35 0.00 0.00 0.00 -0.70 -0.28 0.31 0.00 6 1 0.31 0.00 0.02 0.00 0.01 0.00 0.00 0.05 0.00 7 1 0.31 0.00 -0.02 0.00 -0.01 0.00 0.00 0.05 0.00 8 8 0.01 0.45 0.00 0.00 0.00 -0.01 0.29 -0.16 0.00 9 8 0.01 -0.45 0.00 0.00 0.00 0.01 -0.29 -0.16 0.00 7 8 9 A A A Frequencies -- 943.5034 1014.5067 1018.8788 Red. masses -- 3.3713 5.5106 5.6541 Frc consts -- 1.7682 3.3417 3.4583 IR Inten -- 105.1354 11.5111 8.7406 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.00 0.34 0.04 0.00 -0.24 -0.01 0.00 2 6 0.06 0.04 0.00 -0.35 0.04 0.00 -0.23 0.01 0.00 3 6 0.00 0.31 0.00 0.00 0.20 0.00 0.49 0.00 0.00 4 1 -0.35 0.35 0.00 0.49 -0.12 0.00 -0.30 0.03 0.00 5 1 0.35 0.35 0.00 -0.49 -0.12 0.00 -0.29 -0.03 0.00 6 1 0.00 0.40 0.00 0.00 -0.24 0.00 0.46 0.00 -0.01 7 1 0.00 0.40 0.00 0.00 -0.24 0.00 0.46 0.00 0.01 8 8 0.01 -0.20 0.00 -0.20 -0.08 0.00 -0.01 -0.16 0.00 9 8 -0.01 -0.20 0.00 0.20 -0.08 0.00 -0.02 0.16 0.00 10 11 12 A A A Frequencies -- 1130.7470 1153.4029 1204.0814 Red. masses -- 1.7067 1.4907 1.0374 Frc consts -- 1.2857 1.1684 0.8862 IR Inten -- 34.9342 10.8209 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 6 0.08 0.00 0.00 0.00 0.00 0.19 0.00 0.00 0.00 4 1 -0.36 0.58 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 5 1 -0.36 -0.58 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 6 1 0.07 0.00 -0.01 -0.65 0.00 -0.25 0.00 0.71 0.00 7 1 0.07 0.00 0.01 0.65 0.00 -0.25 0.00 -0.71 0.00 8 8 -0.09 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.03 9 8 -0.09 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.03 13 14 15 A A A Frequencies -- 1212.9360 1312.9074 1471.5178 Red. masses -- 2.4572 1.2790 1.3740 Frc consts -- 2.1299 1.2989 1.7530 IR Inten -- 184.7046 2.1017 9.0084 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 6 0.13 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 4 1 0.51 -0.42 0.00 0.41 -0.47 0.00 -0.12 0.17 0.00 5 1 0.51 0.42 0.00 -0.41 -0.47 0.00 0.12 0.17 0.00 6 1 0.08 0.00 -0.02 0.00 0.31 0.00 0.00 0.66 0.00 7 1 0.08 0.00 0.02 0.00 0.31 0.00 0.00 0.67 0.00 8 8 -0.18 -0.02 0.00 -0.02 -0.03 0.00 -0.05 0.02 0.00 9 8 -0.18 0.02 0.00 0.02 -0.03 0.00 0.05 0.02 0.00 16 17 18 A A A Frequencies -- 1580.4879 1710.9986 3015.4205 Red. masses -- 1.1006 5.9098 1.0529 Frc consts -- 1.6198 10.1935 5.6408 IR Inten -- 9.6757 33.6407 103.5434 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 6 -0.09 0.00 0.00 -0.03 0.00 0.00 0.06 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 1 0.01 0.00 0.00 0.52 0.04 0.00 -0.01 0.00 0.00 6 1 0.57 0.00 0.42 -0.03 0.00 0.01 -0.38 0.00 0.59 7 1 0.57 0.00 -0.42 -0.03 0.00 -0.01 -0.38 0.00 -0.60 8 8 -0.01 -0.01 0.00 0.03 -0.04 0.00 0.00 0.00 0.00 9 8 -0.01 0.01 0.00 0.03 0.04 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 3051.9047 3302.3243 3327.8372 Red. masses -- 1.1202 1.0884 1.1131 Frc consts -- 6.1473 6.9933 7.2632 IR Inten -- 82.5862 1.6365 1.4177 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 6 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.52 0.48 0.00 0.51 0.48 0.00 5 1 0.00 0.00 0.00 -0.52 0.48 0.00 0.51 -0.48 0.00 6 1 -0.40 0.00 0.58 0.00 0.00 0.00 0.00 0.00 0.01 7 1 0.40 0.00 0.58 0.00 0.00 0.00 0.00 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 202.83654 210.56926 401.69772 X 0.00017 1.00000 0.00004 Y 1.00000 -0.00017 0.00000 Z 0.00000 -0.00004 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42701 0.41133 0.21562 Rotational constants (GHZ): 8.89752 8.57077 4.49278 1 imaginary frequencies ignored. Zero-point vibrational energy 179861.0 (Joules/Mol) 42.98780 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 740.41 1025.28 1044.71 1118.37 1278.08 (Kelvin) 1357.49 1459.65 1465.94 1626.89 1659.49 1732.40 1745.14 1888.98 2117.18 2273.97 2461.74 4338.51 4391.00 4751.30 4788.01 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 0.438198D-19 -19.358330 -44.574201 Total V=0 0.141877D+13 12.151912 27.980811 Vib (Bot) 0.389008D-31 -31.410041 -72.324293 Vib (Bot) 1 0.315206D+00 -0.501405 -1.154528 Vib (V=0) 0.125951D+01 0.100200 0.230719 Vib (V=0) 1 0.109106D+01 0.037850 0.087152 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.468885D+05 4.671067 10.755529 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103809 -0.000017398 -0.000001288 2 6 -0.000092616 0.000020794 0.000002830 3 6 0.000696501 -0.000007103 -0.000001890 4 1 -0.000017955 0.000047989 -0.000002081 5 1 -0.000019348 -0.000048739 0.000002449 6 1 -0.000049921 -0.000001024 -0.000030495 7 1 -0.000051353 0.000001511 0.000032666 8 8 -0.000174870 0.000162896 0.000001825 9 8 -0.000186629 -0.000158925 -0.000004015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000696501 RMS 0.000153358 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000367000 RMS 0.000102421 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 0.02165 0.03452 0.08517 Eigenvalues --- 0.09265 0.10397 0.10545 0.11525 0.12168 Eigenvalues --- 0.20551 0.26112 0.26610 0.29717 0.31850 Eigenvalues --- 0.34472 0.38260 0.38530 0.39284 0.42938 Eigenvalues --- 0.59312 Eigenvalue 1 is -1.39D-03 should be greater than 0.000000 Eigenvector: D14 D11 D13 D10 D12 1 -0.36933 0.36933 -0.36919 0.36918 -0.36915 D9 D7 D5 D8 D6 1 0.36913 0.23244 -0.23242 0.18189 -0.18188 Angle between quadratic step and forces= 43.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040577 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51070 -0.00014 0.00000 -0.00016 -0.00016 2.51054 R2 2.03765 -0.00002 0.00000 -0.00006 -0.00006 2.03759 R3 2.62205 0.00007 0.00000 -0.00002 -0.00002 2.62203 R4 2.03764 -0.00002 0.00000 -0.00005 -0.00005 2.03759 R5 2.62208 0.00007 0.00000 -0.00005 -0.00005 2.62203 R6 2.07705 0.00000 0.00000 -0.00011 -0.00011 2.07694 R7 2.07708 0.00000 0.00000 -0.00007 -0.00007 2.07701 R8 2.70377 0.00013 0.00000 0.00045 0.00045 2.70421 R9 2.70372 0.00014 0.00000 0.00049 0.00049 2.70421 A1 2.31403 -0.00002 0.00000 -0.00017 -0.00017 2.31386 A2 1.93376 -0.00006 0.00000 -0.00019 -0.00020 1.93357 A3 2.03539 0.00008 0.00000 0.00037 0.00037 2.03575 A4 2.31407 -0.00002 0.00000 -0.00020 -0.00020 2.31386 A5 1.93375 -0.00006 0.00000 -0.00018 -0.00018 1.93357 A6 2.03537 0.00008 0.00000 0.00038 0.00038 2.03575 A7 1.92451 0.00005 0.00000 0.00102 0.00102 1.92553 A8 1.91381 0.00008 0.00000 0.00003 0.00003 1.91384 A9 1.91382 0.00008 0.00000 0.00003 0.00003 1.91384 A10 1.91381 0.00008 0.00000 0.00004 0.00004 1.91384 A11 1.91384 0.00007 0.00000 0.00001 0.00000 1.91384 A12 1.88359 -0.00037 0.00000 -0.00117 -0.00117 1.88243 A13 1.83683 0.00024 0.00000 0.00077 0.00077 1.83761 A14 1.83684 0.00024 0.00000 0.00076 0.00076 1.83761 D1 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D2 -3.14158 0.00000 0.00000 0.00016 0.00016 -3.14142 D3 3.14142 0.00000 0.00000 -0.00001 -0.00001 3.14142 D4 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D5 0.00038 0.00000 0.00000 0.00028 0.00028 0.00066 D6 -3.14127 0.00000 0.00000 0.00020 0.00020 -3.14107 D7 -0.00029 0.00000 0.00000 -0.00037 -0.00037 -0.00066 D8 3.14139 0.00000 0.00000 -0.00032 -0.00032 3.14107 D9 -2.08442 0.00008 0.00000 0.00014 0.00014 -2.08428 D10 2.08334 -0.00008 0.00000 -0.00117 -0.00117 2.08217 D11 -0.00055 0.00000 0.00000 -0.00050 -0.00050 -0.00106 D12 2.08438 -0.00008 0.00000 -0.00010 -0.00010 2.08428 D13 -2.08335 0.00008 0.00000 0.00118 0.00118 -2.08217 D14 0.00052 0.00000 0.00000 0.00054 0.00054 0.00106 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.001350 0.001800 YES RMS Displacement 0.000406 0.001200 YES Predicted change in Energy=-6.560140D-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(1,4) 1.0783 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3875 -DE/DX = 0.0001 ! ! R4 R(2,5) 1.0783 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3875 -DE/DX = 0.0001 ! ! R6 R(3,6) 1.0991 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0991 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4308 -DE/DX = 0.0001 ! ! R9 R(3,9) 1.4307 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 132.5843 -DE/DX = 0.0 ! ! A2 A(2,1,8) 110.7965 -DE/DX = -0.0001 ! ! A3 A(4,1,8) 116.6191 -DE/DX = 0.0001 ! ! A4 A(1,2,5) 132.5862 -DE/DX = 0.0 ! ! A5 A(1,2,9) 110.7955 -DE/DX = -0.0001 ! ! A6 A(5,2,9) 116.6183 -DE/DX = 0.0001 ! ! A7 A(6,3,7) 110.2665 -DE/DX = 0.0001 ! ! A8 A(6,3,8) 109.6532 -DE/DX = 0.0001 ! ! A9 A(6,3,9) 109.6536 -DE/DX = 0.0001 ! ! A10 A(7,3,8) 109.6531 -DE/DX = 0.0001 ! ! A11 A(7,3,9) 109.6548 -DE/DX = 0.0001 ! ! A12 A(8,3,9) 107.9219 -DE/DX = -0.0004 ! ! A13 A(1,8,3) 105.2428 -DE/DX = 0.0002 ! ! A14 A(2,9,3) 105.2433 -DE/DX = 0.0002 ! ! D1 D(4,1,2,5) -0.0056 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -179.9993 -DE/DX = 0.0 ! ! D3 D(8,1,2,5) 179.9903 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0034 -DE/DX = 0.0 ! ! D5 D(2,1,8,3) 0.0219 -DE/DX = 0.0 ! ! D6 D(4,1,8,3) -179.9815 -DE/DX = 0.0 ! ! D7 D(1,2,9,3) -0.0167 -DE/DX = 0.0 ! ! D8 D(5,2,9,3) 179.9886 -DE/DX = 0.0 ! ! D9 D(6,3,8,1) -119.4282 -DE/DX = 0.0001 ! ! D10 D(7,3,8,1) 119.3664 -DE/DX = -0.0001 ! ! D11 D(9,3,8,1) -0.0316 -DE/DX = 0.0 ! ! D12 D(6,3,9,2) 119.4261 -DE/DX = -0.0001 ! ! D13 D(7,3,9,2) -119.3672 -DE/DX = 0.0001 ! ! 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5723,0.00000700,0.03063982,0.35598000,0.00002291,0.00000648,0.01694332 ,0.00002736,0.00002822,-0.02610601,-0.00002254,0.00004298,-0.07748431, 0.00000096,-0.00000056,0.00855488,-0.00000155,-0.00000078,-0.00162553, 0.01601427,-0.01793793,0.01326421,-0.01604358,0.01795459,0.01325558,-0 .00000218,-0.00000669,-0.00590788,0.00000435,-0.00008631,0.05910574||0 .00010381,0.00001740,0.00000129,0.00009262,-0.00002079,-0.00000283,-0. 00069650,0.00000710,0.00000189,0.00001795,-0.00004799,0.00000208,0.000 01935,0.00004874,-0.00000245,0.00004992,0.00000102,0.00003049,0.000051 35,-0.00000151,-0.00003267,0.00017487,-0.00016290,-0.00000182,0.000186 63,0.00015892,0.00000402|||@ The hours that make us happy make us wise. -- John Masefield Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 13:47:56 2017.