Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4020. 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 27-Jan-2018 ****************************************** %chk=H:\Year 3\Computational Lab\Exercise 2\13 dioxole reactant opt.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 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=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.11701 -0.09149 0.51042 C 0.98782 -0.66426 0.00003 C 0.98782 0.66426 0.00002 H -1.62217 -0.41789 1.43071 H 1.78378 -1.39072 0.00005 H 1.78378 1.39072 0.00005 H -1.85902 0.20525 -0.24458 O -0.30932 1.15695 -0.00003 O -0.30932 -1.15695 -0.00007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0994 estimate D2E/DX2 ! ! R2 R(1,7) 1.0994 estimate D2E/DX2 ! ! R3 R(1,8) 1.5721 estimate D2E/DX2 ! ! R4 R(1,9) 1.4311 estimate D2E/DX2 ! ! R5 R(2,3) 1.3285 estimate D2E/DX2 ! ! R6 R(2,5) 1.0776 estimate D2E/DX2 ! ! R7 R(2,9) 1.3876 estimate D2E/DX2 ! ! R8 R(3,6) 1.0776 estimate D2E/DX2 ! ! R9 R(3,8) 1.3876 estimate D2E/DX2 ! ! A1 A(4,1,7) 110.1744 estimate D2E/DX2 ! ! A2 A(4,1,8) 138.0418 estimate D2E/DX2 ! ! A3 A(4,1,9) 109.687 estimate D2E/DX2 ! ! A4 A(7,1,8) 84.8038 estimate D2E/DX2 ! ! A5 A(7,1,9) 109.6874 estimate D2E/DX2 ! ! A6 A(8,1,9) 100.6867 estimate D2E/DX2 ! ! A7 A(3,2,5) 132.3859 estimate D2E/DX2 ! ! A8 A(3,2,9) 110.7981 estimate D2E/DX2 ! ! A9 A(5,2,9) 116.816 estimate D2E/DX2 ! ! A10 A(2,3,6) 132.3859 estimate D2E/DX2 ! ! A11 A(2,3,8) 110.7981 estimate D2E/DX2 ! ! A12 A(6,3,8) 116.816 estimate D2E/DX2 ! ! A13 A(1,8,3) 101.4377 estimate D2E/DX2 ! ! A14 A(1,9,2) 105.2612 estimate D2E/DX2 ! ! D1 D(4,1,8,3) 105.6374 estimate D2E/DX2 ! ! D2 D(7,1,8,3) -139.729 estimate D2E/DX2 ! ! D3 D(9,1,8,3) -30.6368 estimate D2E/DX2 ! ! D4 D(4,1,9,2) -119.4238 estimate D2E/DX2 ! ! D5 D(7,1,9,2) 119.4415 estimate D2E/DX2 ! ! D6 D(8,1,9,2) 31.1815 estimate D2E/DX2 ! ! D7 D(5,2,3,6) -0.0008 estimate D2E/DX2 ! ! D8 D(5,2,3,8) 179.9994 estimate D2E/DX2 ! ! D9 D(9,2,3,6) -179.9978 estimate D2E/DX2 ! ! D10 D(9,2,3,8) 0.0024 estimate D2E/DX2 ! ! D11 D(3,2,9,1) -21.7025 estimate D2E/DX2 ! ! D12 D(5,2,9,1) 158.3 estimate D2E/DX2 ! ! D13 D(2,3,8,1) 19.3466 estimate D2E/DX2 ! ! D14 D(6,3,8,1) -160.6532 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 -1.117014 -0.091487 0.510420 2 6 0 0.987817 -0.664261 0.000028 3 6 0 0.987817 0.664261 0.000021 4 1 0 -1.622174 -0.417887 1.430707 5 1 0 1.783784 -1.390719 0.000051 6 1 0 1.783783 1.390719 0.000048 7 1 0 -1.859017 0.205247 -0.244576 8 8 0 -0.309322 1.156949 -0.000026 9 8 0 -0.309322 -1.156949 -0.000069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.240286 0.000000 3 C 2.293900 1.328522 0.000000 4 H 1.099387 2.986569 3.167011 0.000000 5 H 3.219178 1.077638 2.203748 3.820174 0.000000 6 H 3.297277 2.203748 1.077638 4.113196 2.781438 7 H 1.099381 2.986693 2.893956 1.803043 3.984589 8 O 1.572105 2.235928 1.387556 2.500137 3.297227 9 O 1.431144 1.387556 2.235928 2.077718 2.106120 6 7 8 9 6 H 0.000000 7 H 3.838642 0.000000 8 O 2.106119 1.834964 0.000000 9 O 3.297226 2.077719 2.313898 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 1.149497 -0.258721 0.201219 2 6 0 -0.762822 0.897119 0.040123 3 6 0 -1.137676 -0.377034 0.071547 4 1 0 1.873846 -0.111421 1.015020 5 1 0 -1.309582 1.818323 0.157348 6 1 0 -2.094387 -0.849288 0.223150 7 1 0 1.639253 -0.733472 -0.660982 8 8 0 -0.051634 -1.215373 -0.135849 9 8 0 0.601244 1.003833 -0.190635 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7816075 8.2120486 4.4676149 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 175.4322474265 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 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) = -267.062819821 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0090 ********************************************************************** 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 -- -19.17827 -19.17758 -10.30040 -10.23150 -10.22803 Alpha occ. eigenvalues -- -1.09298 -0.99988 -0.76281 -0.65542 -0.59962 Alpha occ. eigenvalues -- -0.53485 -0.49838 -0.45219 -0.43538 -0.38603 Alpha occ. eigenvalues -- -0.36898 -0.33355 -0.31903 -0.19944 Alpha virt. eigenvalues -- 0.01484 0.05323 0.11934 0.12617 0.13584 Alpha virt. eigenvalues -- 0.15660 0.17139 0.19886 0.31676 0.40110 Alpha virt. eigenvalues -- 0.48821 0.52054 0.53005 0.54239 0.59149 Alpha virt. eigenvalues -- 0.60961 0.62615 0.68622 0.73934 0.78444 Alpha virt. eigenvalues -- 0.82400 0.84004 0.87263 0.90497 0.94276 Alpha virt. eigenvalues -- 1.01793 1.03323 1.06319 1.08034 1.13410 Alpha virt. eigenvalues -- 1.14283 1.29246 1.38266 1.42186 1.50820 Alpha virt. eigenvalues -- 1.55086 1.59795 1.65804 1.67770 1.76058 Alpha virt. eigenvalues -- 1.86461 1.91384 1.93362 2.00218 2.05017 Alpha virt. eigenvalues -- 2.12580 2.19258 2.25156 2.29912 2.36758 Alpha virt. eigenvalues -- 2.39103 2.50297 2.54335 2.60849 2.72951 Alpha virt. eigenvalues -- 2.74190 2.83596 2.91794 3.09438 3.84549 Alpha virt. eigenvalues -- 4.04942 4.14173 4.26233 4.33936 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.775384 -0.069481 -0.055247 0.310988 0.006819 0.006693 2 C -0.069481 4.849693 0.619431 0.005016 0.369026 -0.044521 3 C -0.055247 0.619431 4.845847 0.003078 -0.042205 0.369124 4 H 0.310988 0.005016 0.003078 0.639798 0.000075 0.000174 5 H 0.006819 0.369026 -0.042205 0.000075 0.538712 0.001359 6 H 0.006693 -0.044521 0.369124 0.000174 0.001359 0.540888 7 H 0.373383 0.006105 0.006523 -0.061397 -0.000314 -0.000465 8 O 0.207475 -0.046648 0.227278 -0.011811 0.002845 -0.035861 9 O 0.265436 0.252361 -0.046446 -0.052316 -0.036769 0.002528 7 8 9 1 C 0.373383 0.207475 0.265436 2 C 0.006105 -0.046648 0.252361 3 C 0.006523 0.227278 -0.046446 4 H -0.061397 -0.011811 -0.052316 5 H -0.000314 0.002845 -0.036769 6 H -0.000465 -0.035861 0.002528 7 H 0.584962 -0.051439 -0.030195 8 O -0.051439 8.258571 -0.046835 9 O -0.030195 -0.046835 8.158613 Mulliken charges: 1 1 C 0.178550 2 C 0.059018 3 C 0.072618 4 H 0.166395 5 H 0.160453 6 H 0.160080 7 H 0.172837 8 O -0.503574 9 O -0.466377 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.517782 2 C 0.219471 3 C 0.232698 8 O -0.503574 9 O -0.466377 Electronic spatial extent (au): = 301.8815 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1631 Y= 0.3202 Z= 0.9824 Tot= 1.0461 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.2868 YY= -30.4583 ZZ= -29.5117 XY= -1.8219 XZ= 0.4776 YZ= 0.3375 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4655 YY= -2.7060 ZZ= -1.7594 XY= -1.8219 XZ= 0.4776 YZ= 0.3375 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0807 YYY= 4.7448 ZZZ= -1.3718 XYY= -4.1136 XXY= -3.2202 XXZ= 2.1680 XZZ= 3.2267 YZZ= -0.8307 YYZ= 0.2828 XYZ= 0.5139 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -166.0561 YYYY= -154.1396 ZZZZ= -36.8133 XXXY= 4.6703 XXXZ= 0.1668 YYYX= -4.6765 YYYZ= 0.7253 ZZZX= 0.3461 ZZZY= 0.2482 XXYY= -50.6765 XXZZ= -36.5220 YYZZ= -32.6210 XXYZ= 0.8911 YYXZ= -0.8349 ZZXY= 0.6671 N-N= 1.754322474265D+02 E-N=-9.758798719998D+02 KE= 2.646701591309D+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 -0.005491498 0.017373032 -0.101581378 2 6 0.004366996 0.000041936 -0.003750814 3 6 -0.000754339 0.003299109 0.000921348 4 1 0.019838111 0.023366000 0.019474130 5 1 0.000850743 -0.000857360 -0.001532294 6 1 0.002899796 0.000043657 -0.000747456 7 1 -0.017546474 -0.025484274 0.011725416 8 8 0.001962704 -0.016984379 0.055366544 9 8 -0.006126038 -0.000797721 0.020124504 ------------------------------------------------------------------- Cartesian Forces: Max 0.101581378 RMS 0.025035889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046533717 RMS 0.014605520 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 --- 0.01229 0.02342 0.02566 0.02826 0.05659 Eigenvalues --- 0.09578 0.10836 0.12879 0.16000 0.16000 Eigenvalues --- 0.21676 0.22749 0.25289 0.33750 0.33751 Eigenvalues --- 0.36281 0.36281 0.38397 0.44213 0.47036 Eigenvalues --- 0.56710 RFO step: Lambda=-5.26687282D-02 EMin= 1.22866464D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.702 Iteration 1 RMS(Cart)= 0.07284468 RMS(Int)= 0.00846910 Iteration 2 RMS(Cart)= 0.00596368 RMS(Int)= 0.00554921 Iteration 3 RMS(Cart)= 0.00004146 RMS(Int)= 0.00554905 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00554905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07754 0.00025 0.00000 0.00045 0.00045 2.07799 R2 2.07753 -0.00309 0.00000 -0.00556 -0.00556 2.07197 R3 2.97085 -0.02550 0.00000 -0.05851 -0.05695 2.91389 R4 2.70447 -0.00717 0.00000 -0.00949 -0.00821 2.69627 R5 2.51054 0.00073 0.00000 0.00047 -0.00133 2.50921 R6 2.03644 0.00121 0.00000 0.00204 0.00204 2.03848 R7 2.62210 0.00598 0.00000 0.00622 0.00598 2.62808 R8 2.03644 0.00217 0.00000 0.00367 0.00367 2.04011 R9 2.62210 -0.00005 0.00000 0.00136 0.00028 2.62238 A1 1.92291 -0.00467 0.00000 0.01028 0.02099 1.94390 A2 2.40928 -0.04653 0.00000 -0.20238 -0.20446 2.20482 A3 1.91440 0.00730 0.00000 -0.00663 -0.02358 1.89082 A4 1.48011 0.03910 0.00000 0.20234 0.20462 1.68472 A5 1.91441 0.00325 0.00000 0.02437 0.01910 1.93350 A6 1.75731 0.01234 0.00000 0.04132 0.03248 1.78980 A7 2.31057 -0.00015 0.00000 -0.00243 -0.00160 2.30897 A8 1.93379 0.00043 0.00000 0.00527 0.00289 1.93669 A9 2.03882 -0.00028 0.00000 -0.00284 -0.00207 2.03676 A10 2.31057 -0.00049 0.00000 -0.00748 -0.00603 2.30454 A11 1.93379 -0.00294 0.00000 0.00203 -0.00089 1.93290 A12 2.03882 0.00343 0.00000 0.00545 0.00689 2.04571 A13 1.77042 0.00676 0.00000 0.02540 0.02725 1.79767 A14 1.83715 -0.00093 0.00000 0.01641 0.01644 1.85360 D1 1.84372 -0.01214 0.00000 -0.11859 -0.09815 1.74557 D2 -2.43873 0.00775 0.00000 0.05353 0.04178 -2.39695 D3 -0.53471 0.01724 0.00000 0.11110 0.11063 -0.42408 D4 -2.08434 0.02597 0.00000 0.13361 0.13602 -1.94832 D5 2.08465 0.02507 0.00000 0.10964 0.11314 2.19779 D6 0.54422 -0.02196 0.00000 -0.12714 -0.12781 0.41641 D7 -0.00001 0.00256 0.00000 0.00992 0.01045 0.01044 D8 3.14158 0.00564 0.00000 0.02196 0.02038 -3.12122 D9 -3.14155 -0.00731 0.00000 -0.03444 -0.03434 3.10729 D10 0.00004 -0.00423 0.00000 -0.02241 -0.02442 -0.02438 D11 -0.37878 0.02087 0.00000 0.10906 0.10813 -0.27065 D12 2.76286 0.01270 0.00000 0.07234 0.07105 2.83390 D13 0.33766 -0.00964 0.00000 -0.05787 -0.05543 0.28223 D14 -2.80393 -0.00709 0.00000 -0.04791 -0.04714 -2.85107 Item Value Threshold Converged? Maximum Force 0.046534 0.000450 NO RMS Force 0.014606 0.000300 NO Maximum Displacement 0.203009 0.001800 NO RMS Displacement 0.072926 0.001200 NO Predicted change in Energy=-2.851180D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.139513 -0.075923 0.438613 2 6 0 0.987361 -0.664709 -0.016375 3 6 0 0.993735 0.662411 0.026139 4 1 0 -1.527726 -0.312908 1.439763 5 1 0 1.781735 -1.394377 -0.030033 6 1 0 1.798973 1.381083 0.050551 7 1 0 -1.953666 0.097819 -0.274933 8 8 0 -0.301563 1.159625 0.052712 9 8 0 -0.312983 -1.157148 0.010167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.253282 0.000000 3 C 2.294781 1.327816 0.000000 4 H 1.099624 2.927417 3.050795 0.000000 5 H 3.239080 1.078718 2.203288 3.779208 0.000000 6 H 3.302750 2.201922 1.079580 3.983270 2.776684 7 H 1.096439 3.049253 3.016054 1.813919 4.029870 8 O 1.541966 2.234792 1.387705 2.365532 3.296954 9 O 1.426802 1.390718 2.240215 2.057203 2.108492 6 7 8 9 6 H 0.000000 7 H 3.979322 0.000000 8 O 2.112179 1.991037 0.000000 9 O 3.302212 2.085201 2.317192 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 1.162694 -0.215006 0.149448 2 6 0 -0.815487 0.856238 0.020938 3 6 0 -1.119437 -0.435897 0.054040 4 1 0 1.734303 -0.113167 1.083292 5 1 0 -1.415179 1.746086 0.131266 6 1 0 -2.055800 -0.954985 0.192840 7 1 0 1.804456 -0.538139 -0.678747 8 8 0 0.017632 -1.212901 -0.116444 9 8 0 0.553068 1.041425 -0.142957 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7657671 8.2885136 4.4512314 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 175.5797992832 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.23D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 2\13 dioxole reactant opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999606 -0.006170 0.007071 -0.026470 Ang= -3.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.091805557 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0092 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 0.016798696 0.017617708 -0.061448045 2 6 0.000974886 -0.001723476 0.001652827 3 6 -0.004201630 0.001004605 0.001628556 4 1 0.011830272 0.019820885 0.009104363 5 1 -0.000311918 -0.000488407 -0.001778635 6 1 0.000112822 -0.000100202 -0.001734349 7 1 -0.005321221 -0.011465951 0.007421055 8 8 -0.015930867 -0.021951370 0.037956578 9 8 -0.003951040 -0.002713792 0.007197649 ------------------------------------------------------------------- Cartesian Forces: Max 0.061448045 RMS 0.016649598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036076205 RMS 0.010324198 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= -2.90D-02 DEPred=-2.85D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.32D-01 DXNew= 5.0454D-01 1.2945D+00 Trust test= 1.02D+00 RLast= 4.32D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01141 0.02291 0.02550 0.02825 0.06544 Eigenvalues --- 0.09187 0.10122 0.11877 0.15988 0.16016 Eigenvalues --- 0.22036 0.23621 0.27628 0.33737 0.33752 Eigenvalues --- 0.36281 0.36325 0.38661 0.44649 0.47367 Eigenvalues --- 0.56871 RFO step: Lambda=-1.82176749D-02 EMin= 1.14148261D-02 Quartic linear search produced a step of 1.07711. Iteration 1 RMS(Cart)= 0.09041568 RMS(Int)= 0.03334655 Iteration 2 RMS(Cart)= 0.04133828 RMS(Int)= 0.01083857 Iteration 3 RMS(Cart)= 0.00158151 RMS(Int)= 0.01067667 Iteration 4 RMS(Cart)= 0.00001204 RMS(Int)= 0.01067666 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.01067666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07799 -0.00016 0.00048 -0.00144 -0.00096 2.07703 R2 2.07197 -0.00270 -0.00599 -0.00910 -0.01509 2.05688 R3 2.91389 -0.03608 -0.06135 -0.20368 -0.26271 2.65118 R4 2.69627 -0.00377 -0.00884 -0.00806 -0.01353 2.68273 R5 2.50921 0.00145 -0.00144 0.00637 0.00139 2.51060 R6 2.03848 0.00012 0.00220 -0.00168 0.00052 2.03900 R7 2.62808 -0.00132 0.00644 -0.01532 -0.01008 2.61799 R8 2.04011 -0.00002 0.00395 -0.00434 -0.00039 2.03973 R9 2.62238 -0.00207 0.00030 -0.00495 -0.00585 2.61654 A1 1.94390 0.00121 0.02261 0.00179 0.04327 1.98717 A2 2.20482 -0.03288 -0.22023 -0.17943 -0.40045 1.80438 A3 1.89082 0.00359 -0.02540 0.08360 0.03904 1.92986 A4 1.68472 0.01587 0.22039 0.00275 0.21762 1.90234 A5 1.93350 -0.00014 0.02057 -0.00047 -0.00450 1.92901 A6 1.78980 0.01499 0.03499 0.09498 0.11607 1.90587 A7 2.30897 0.00158 -0.00172 0.01604 0.01733 2.32630 A8 1.93669 -0.00248 0.00312 -0.02096 -0.02434 1.91234 A9 2.03676 0.00075 -0.00223 0.00654 0.00698 2.04373 A10 2.30454 -0.00029 -0.00650 -0.00375 -0.00716 2.29737 A11 1.93290 0.00013 -0.00096 0.02064 0.01343 1.94633 A12 2.04571 0.00015 0.00742 -0.01672 -0.00623 2.03948 A13 1.79767 0.00026 0.02935 -0.02675 0.00235 1.80002 A14 1.85360 -0.00711 0.01771 -0.05792 -0.04036 1.81324 D1 1.74557 0.00348 -0.10572 0.09779 0.02439 1.76996 D2 -2.39695 0.00022 0.04500 -0.00607 0.00322 -2.39372 D3 -0.42408 0.00797 0.11916 0.01504 0.13924 -0.28484 D4 -1.94832 0.01802 0.14651 0.10101 0.24643 -1.70189 D5 2.19779 0.01423 0.12187 0.04388 0.16698 2.36477 D6 0.41641 -0.00993 -0.13766 -0.00041 -0.14418 0.27224 D7 0.01044 0.00185 0.01126 0.00096 0.01124 0.02168 D8 -3.12122 0.00256 0.02195 -0.02031 -0.00265 -3.12387 D9 3.10729 -0.00264 -0.03699 0.04776 0.01021 3.11750 D10 -0.02438 -0.00192 -0.02630 0.02649 -0.00368 -0.02806 D11 -0.27065 0.01217 0.11647 0.01233 0.12182 -0.14883 D12 2.83390 0.00850 0.07652 0.05149 0.12144 2.95534 D13 0.28223 -0.00468 -0.05971 -0.02992 -0.08875 0.19348 D14 -2.85107 -0.00408 -0.05078 -0.04773 -0.10036 -2.95143 Item Value Threshold Converged? Maximum Force 0.036076 0.000450 NO RMS Force 0.010324 0.000300 NO Maximum Displacement 0.479527 0.001800 NO RMS Displacement 0.128025 0.001200 NO Predicted change in Energy=-2.603335D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.110389 -0.062526 0.332893 2 6 0 0.977473 -0.688026 -0.025680 3 6 0 0.944368 0.635140 0.089145 4 1 0 -1.335395 -0.059153 1.408727 5 1 0 1.781085 -1.405226 -0.089328 6 1 0 1.732812 1.370938 0.133992 7 1 0 -1.993399 -0.014137 -0.301680 8 8 0 -0.355762 1.106771 0.155295 9 8 0 -0.314442 -1.187908 -0.006762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.208844 0.000000 3 C 2.183616 1.328552 0.000000 4 H 1.099116 2.793270 2.724089 0.000000 5 H 3.215857 1.078991 2.212475 3.710597 0.000000 6 H 3.190325 2.198947 1.079376 3.617182 2.785550 7 H 1.088454 3.058820 3.033938 1.833163 4.028269 8 O 1.402946 2.243115 1.384612 1.972347 3.306976 9 O 1.419642 1.385382 2.217500 2.078470 2.108383 6 7 8 9 6 H 0.000000 7 H 3.999111 0.000000 8 O 2.105322 2.036447 0.000000 9 O 3.280054 2.069689 2.300765 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 1.094930 0.230517 0.084814 2 6 0 -1.101789 0.449560 0.011075 3 6 0 -0.804283 -0.845210 0.021734 4 1 0 1.448966 0.215822 1.125246 5 1 0 -2.028376 0.996442 0.092167 6 1 0 -1.427000 -1.723408 0.099475 7 1 0 1.884864 0.390251 -0.646774 8 8 0 0.559598 -1.053861 -0.094213 9 8 0 0.063951 1.192822 -0.077769 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1762997 8.5588841 4.5927807 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 178.7296768040 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:\Year 3\Computational Lab\Exercise 2\13 dioxole reactant opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.976741 -0.016807 0.010806 -0.213491 Ang= -24.76 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) = -267.107570619 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0083 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 -0.009813257 0.000803914 0.012312370 2 6 -0.000242001 0.000696807 0.005419417 3 6 0.011442034 0.007515614 0.000212695 4 1 -0.009904583 -0.011800154 0.002159057 5 1 -0.000076832 0.001105481 -0.001402494 6 1 -0.000353585 0.000106519 -0.001729608 7 1 -0.004849183 -0.003543907 0.000897402 8 8 0.016517022 0.010142867 -0.012825565 9 8 -0.002719614 -0.005027142 -0.005043273 ------------------------------------------------------------------- Cartesian Forces: Max 0.016517022 RMS 0.007069498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024983471 RMS 0.006504015 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.58D-02 DEPred=-2.60D-02 R= 6.06D-01 TightC=F SS= 1.41D+00 RLast= 6.89D-01 DXNew= 8.4853D-01 2.0659D+00 Trust test= 6.06D-01 RLast= 6.89D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01024 0.02250 0.02549 0.02826 0.09183 Eigenvalues --- 0.10180 0.11043 0.12759 0.15990 0.16025 Eigenvalues --- 0.22244 0.23722 0.29943 0.33739 0.33894 Eigenvalues --- 0.36282 0.36322 0.38771 0.44944 0.47700 Eigenvalues --- 0.56878 RFO step: Lambda=-2.58693812D-03 EMin= 1.02385688D-02 Quartic linear search produced a step of -0.22847. Iteration 1 RMS(Cart)= 0.04382432 RMS(Int)= 0.00224779 Iteration 2 RMS(Cart)= 0.00135076 RMS(Int)= 0.00170147 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00170147 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00170147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07703 0.00410 0.00022 0.00898 0.00920 2.08623 R2 2.05688 0.00325 0.00345 0.00439 0.00784 2.06472 R3 2.65118 0.02498 0.06002 0.01302 0.07257 2.72375 R4 2.68273 0.00347 0.00309 0.00363 0.00608 2.68881 R5 2.51060 0.00239 -0.00032 0.00415 0.00451 2.51511 R6 2.03900 -0.00071 -0.00012 -0.00167 -0.00179 2.03720 R7 2.61799 0.00785 0.00230 0.00941 0.01211 2.63010 R8 2.03973 -0.00026 0.00009 -0.00120 -0.00111 2.03862 R9 2.61654 0.00218 0.00134 0.00217 0.00361 2.62015 A1 1.98717 -0.00606 -0.00988 -0.03187 -0.04546 1.94171 A2 1.80438 0.01716 0.09149 -0.00021 0.09044 1.89482 A3 1.92986 -0.00357 -0.00892 -0.01450 -0.02296 1.90689 A4 1.90234 0.00543 -0.04972 0.07199 0.02280 1.92515 A5 1.92901 -0.00108 0.00103 -0.01482 -0.00940 1.91960 A6 1.90587 -0.01112 -0.02652 -0.00664 -0.03167 1.87420 A7 2.32630 -0.00344 -0.00396 -0.00678 -0.01285 2.31346 A8 1.91234 0.00574 0.00556 0.01425 0.01927 1.93162 A9 2.04373 -0.00214 -0.00159 -0.00352 -0.00731 2.03642 A10 2.29737 0.00304 0.00164 0.00932 0.01037 2.30775 A11 1.94633 -0.00570 -0.00307 -0.01544 -0.01780 1.92853 A12 2.03948 0.00266 0.00142 0.00600 0.00689 2.04637 A13 1.80002 0.00679 -0.00054 0.01838 0.01758 1.81760 A14 1.81324 0.00317 0.00922 -0.00461 0.00440 1.81764 D1 1.76996 -0.00291 -0.00557 0.00747 -0.00104 1.76892 D2 -2.39372 0.00210 -0.00074 0.00544 0.01116 -2.38257 D3 -0.28484 -0.00268 -0.03181 0.02727 -0.00600 -0.29084 D4 -1.70189 -0.00976 -0.05630 0.01246 -0.04288 -1.74477 D5 2.36477 0.00165 -0.03815 0.07613 0.03762 2.40240 D6 0.27224 0.00266 0.03294 0.00071 0.03490 0.30714 D7 0.02168 -0.00109 -0.00257 -0.01778 -0.01984 0.00184 D8 -3.12387 -0.00239 0.00061 -0.05443 -0.05335 3.10597 D9 3.11750 0.00341 -0.00233 0.09425 0.09220 -3.07349 D10 -0.02806 0.00211 0.00084 0.05760 0.05870 0.03064 D11 -0.14883 -0.00506 -0.02783 -0.03619 -0.06352 -0.21235 D12 2.95534 -0.00146 -0.02774 0.05521 0.02853 2.98387 D13 0.19348 0.00068 0.02028 -0.05201 -0.03092 0.16256 D14 -2.95143 -0.00041 0.02293 -0.08270 -0.05881 -3.01024 Item Value Threshold Converged? Maximum Force 0.024983 0.000450 NO RMS Force 0.006504 0.000300 NO Maximum Displacement 0.139313 0.001800 NO RMS Displacement 0.043661 0.001200 NO Predicted change in Energy=-3.524133D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.124312 -0.056455 0.342576 2 6 0 0.980958 -0.679260 0.011973 3 6 0 0.976721 0.649387 0.089897 4 1 0 -1.400023 -0.132875 1.408843 5 1 0 1.775626 -1.401373 -0.084109 6 1 0 1.771352 1.378899 0.077164 7 1 0 -2.011429 -0.015923 -0.293943 8 8 0 -0.322903 1.127485 0.159517 9 8 0 -0.319637 -1.174012 -0.015315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.220214 0.000000 3 C 2.230785 1.330936 0.000000 4 H 1.103984 2.814045 2.828509 0.000000 5 H 3.224981 1.078042 2.207746 3.731318 0.000000 6 H 3.242770 2.205672 1.078790 3.757186 2.784948 7 H 1.092600 3.080257 3.085289 1.813001 4.037980 8 O 1.441347 2.232969 1.386524 2.075935 3.295193 9 O 1.422857 1.391787 2.239731 2.068677 2.108685 6 7 8 9 6 H 0.000000 7 H 4.048787 0.000000 8 O 2.110899 2.089049 0.000000 9 O 3.301233 2.069049 2.308130 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 1.139233 -0.066683 0.087414 2 6 0 -0.934286 0.725431 0.038203 3 6 0 -1.025326 -0.602296 0.022603 4 1 0 1.531796 -0.092705 1.118916 5 1 0 -1.675972 1.506561 0.081947 6 1 0 -1.871222 -1.271327 0.048046 7 1 0 1.947820 -0.119550 -0.645504 8 8 0 0.233113 -1.173962 -0.086825 9 8 0 0.390618 1.128751 -0.099765 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9442686 8.5276120 4.5282001 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 177.4543468889 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.23D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 2\13 dioxole reactant opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990500 0.003531 -0.002103 0.137452 Ang= 15.81 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) = -267.110289231 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004463328 0.004079864 0.003350987 2 6 0.000551305 -0.000361570 -0.001816311 3 6 -0.000955241 -0.002949368 0.001421812 4 1 -0.001217932 0.000392711 -0.000594849 5 1 0.000282543 -0.000051143 -0.000294174 6 1 -0.000516406 0.000189455 0.000543708 7 1 0.000110846 0.000968320 -0.000555285 8 8 -0.004493591 -0.002604532 -0.002013424 9 8 0.001775149 0.000336263 -0.000042466 ------------------------------------------------------------------- Cartesian Forces: Max 0.004493591 RMS 0.001938641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005606583 RMS 0.001299335 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.72D-03 DEPred=-3.52D-03 R= 7.71D-01 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 1.4270D+00 6.6063D-01 Trust test= 7.71D-01 RLast= 2.20D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01030 0.02316 0.02463 0.02826 0.09244 Eigenvalues --- 0.09887 0.11239 0.13652 0.15964 0.16007 Eigenvalues --- 0.22347 0.23588 0.33313 0.33727 0.35025 Eigenvalues --- 0.36297 0.36394 0.38813 0.45431 0.47996 Eigenvalues --- 0.56939 RFO step: Lambda=-3.03622256D-04 EMin= 1.03025177D-02 Quartic linear search produced a step of -0.10693. Iteration 1 RMS(Cart)= 0.01304255 RMS(Int)= 0.00018497 Iteration 2 RMS(Cart)= 0.00016256 RMS(Int)= 0.00010637 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08623 -0.00030 -0.00098 0.00035 -0.00064 2.08559 R2 2.06472 0.00027 -0.00084 0.00183 0.00099 2.06570 R3 2.72375 -0.00561 -0.00776 -0.00543 -0.01314 2.71061 R4 2.68881 0.00174 -0.00065 0.00488 0.00429 2.69310 R5 2.51511 -0.00113 -0.00048 -0.00132 -0.00186 2.51324 R6 2.03720 0.00027 0.00019 0.00055 0.00074 2.03795 R7 2.63010 -0.00148 -0.00129 -0.00035 -0.00164 2.62846 R8 2.03862 -0.00026 0.00012 -0.00055 -0.00043 2.03819 R9 2.62015 0.00078 -0.00039 0.00174 0.00130 2.62145 A1 1.94171 -0.00038 0.00486 -0.00936 -0.00431 1.93739 A2 1.89482 0.00053 -0.00967 0.02064 0.01097 1.90580 A3 1.90689 0.00120 0.00246 0.00724 0.00962 1.91652 A4 1.92515 -0.00164 -0.00244 -0.00925 -0.01163 1.91351 A5 1.91960 -0.00011 0.00101 -0.00383 -0.00279 1.91682 A6 1.87420 0.00047 0.00339 -0.00484 -0.00157 1.87263 A7 2.31346 0.00082 0.00137 0.00130 0.00281 2.31626 A8 1.93162 -0.00193 -0.00206 -0.00429 -0.00653 1.92508 A9 2.03642 0.00112 0.00078 0.00407 0.00499 2.04141 A10 2.30775 -0.00025 -0.00111 0.00140 0.00037 2.30812 A11 1.92853 0.00154 0.00190 0.00200 0.00359 1.93212 A12 2.04637 -0.00130 -0.00074 -0.00415 -0.00479 2.04157 A13 1.81760 -0.00073 -0.00188 -0.00153 -0.00366 1.81394 A14 1.81764 0.00037 -0.00047 0.00423 0.00363 1.82127 D1 1.76892 0.00099 0.00011 -0.00929 -0.00900 1.75992 D2 -2.38257 -0.00018 -0.00119 -0.01333 -0.01462 -2.39719 D3 -0.29084 -0.00097 0.00064 -0.02620 -0.02548 -0.31632 D4 -1.74477 -0.00067 0.00459 -0.02137 -0.01684 -1.76161 D5 2.40240 -0.00091 -0.00402 -0.01198 -0.01594 2.38646 D6 0.30714 0.00086 -0.00373 0.00430 0.00057 0.30771 D7 0.00184 0.00019 0.00212 0.00552 0.00766 0.00950 D8 3.10597 -0.00053 0.00570 -0.02000 -0.01430 3.09166 D9 -3.07349 -0.00026 -0.00986 -0.01570 -0.02548 -3.09896 D10 0.03064 -0.00098 -0.00628 -0.04122 -0.04743 -0.01679 D11 -0.21235 0.00052 0.00679 0.02215 0.02898 -0.18337 D12 2.98387 0.00014 -0.00305 0.00471 0.00167 2.98554 D13 0.16256 0.00144 0.00331 0.04176 0.04515 0.20770 D14 -3.01024 0.00085 0.00629 0.02061 0.02700 -2.98324 Item Value Threshold Converged? Maximum Force 0.005607 0.000450 NO RMS Force 0.001299 0.000300 NO Maximum Displacement 0.037591 0.001800 NO RMS Displacement 0.013072 0.001200 NO Predicted change in Energy=-1.806645D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.121307 -0.054067 0.347661 2 6 0 0.984120 -0.682042 -0.000340 3 6 0 0.973622 0.644379 0.095914 4 1 0 -1.404547 -0.117120 1.412479 5 1 0 1.780991 -1.402133 -0.097737 6 1 0 1.764546 1.377688 0.096054 7 1 0 -2.007060 -0.017631 -0.291897 8 8 0 -0.327815 1.122609 0.139624 9 8 0 -0.316199 -1.175810 -0.005154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.224474 0.000000 3 C 2.222596 1.329951 0.000000 4 H 1.103647 2.832124 2.822926 0.000000 5 H 3.230944 1.078434 2.208519 3.752288 0.000000 6 H 3.231312 2.204732 1.078564 3.743070 2.786616 7 H 1.093124 3.077922 3.077844 1.810474 4.037806 8 O 1.434391 2.235516 1.387211 2.077604 3.298140 9 O 1.425127 1.390921 2.233146 2.077260 2.111398 6 7 8 9 6 H 0.000000 7 H 4.040103 0.000000 8 O 2.108302 2.075144 0.000000 9 O 3.295466 2.069447 2.303004 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 1.139179 -0.003439 0.092550 2 6 0 -0.979689 0.670599 0.026568 3 6 0 -0.983668 -0.659317 0.035298 4 1 0 1.541358 -0.014312 1.120251 5 1 0 -1.768622 1.404761 0.066719 6 1 0 -1.783370 -1.381794 0.077780 7 1 0 1.946649 -0.007735 -0.644264 8 8 0 0.305116 -1.154469 -0.099661 9 8 0 0.321015 1.148472 -0.093711 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9411638 8.5576511 4.5385575 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 177.5959483469 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 2\13 dioxole reactant opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999555 -0.000466 -0.000245 -0.029832 Ang= -3.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110432908 A.U. after 11 cycles NFock= 11 Conv=0.42D-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 0.001732120 0.003089464 -0.000596058 2 6 -0.001271438 0.000061030 0.001500767 3 6 0.001514936 0.000194879 -0.001316520 4 1 0.000054415 -0.000438491 -0.000015144 5 1 -0.000140313 0.000025085 0.000080014 6 1 -0.000132100 0.000147682 -0.000135539 7 1 -0.000187677 0.000094082 0.000030567 8 8 -0.002203215 -0.001987783 0.001242170 9 8 0.000633271 -0.001185948 -0.000790257 ------------------------------------------------------------------- Cartesian Forces: Max 0.003089464 RMS 0.001121249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002407833 RMS 0.000563148 Search for a local minimum. Step number 5 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.44D-04 DEPred=-1.81D-04 R= 7.95D-01 TightC=F SS= 1.41D+00 RLast= 9.47D-02 DXNew= 1.4270D+00 2.8415D-01 Trust test= 7.95D-01 RLast= 9.47D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01056 0.02333 0.02816 0.03223 0.08948 Eigenvalues --- 0.10100 0.11071 0.12874 0.15886 0.16009 Eigenvalues --- 0.22531 0.24500 0.31467 0.33708 0.34190 Eigenvalues --- 0.36306 0.36312 0.38001 0.44462 0.47696 Eigenvalues --- 0.56961 RFO step: Lambda=-5.79549266D-05 EMin= 1.05626340D-02 Quartic linear search produced a step of -0.18694. Iteration 1 RMS(Cart)= 0.00460030 RMS(Int)= 0.00002447 Iteration 2 RMS(Cart)= 0.00002070 RMS(Int)= 0.00001230 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08559 0.00000 0.00012 0.00000 0.00012 2.08571 R2 2.06570 0.00014 -0.00019 0.00079 0.00060 2.06631 R3 2.71061 -0.00241 0.00246 -0.01139 -0.00893 2.70167 R4 2.69310 0.00068 -0.00080 0.00272 0.00192 2.69502 R5 2.51324 0.00011 0.00035 -0.00043 -0.00008 2.51316 R6 2.03795 -0.00013 -0.00014 -0.00002 -0.00016 2.03779 R7 2.62846 -0.00058 0.00031 -0.00143 -0.00112 2.62734 R8 2.03819 0.00000 0.00008 -0.00012 -0.00004 2.03815 R9 2.62145 0.00061 -0.00024 0.00185 0.00161 2.62306 A1 1.93739 -0.00003 0.00081 -0.00332 -0.00252 1.93488 A2 1.90580 0.00025 -0.00205 0.00495 0.00291 1.90871 A3 1.91652 -0.00069 -0.00180 -0.00136 -0.00316 1.91336 A4 1.91351 -0.00029 0.00217 -0.00144 0.00073 1.91425 A5 1.91682 0.00006 0.00052 -0.00049 0.00003 1.91685 A6 1.87263 0.00071 0.00029 0.00186 0.00216 1.87480 A7 2.31626 -0.00017 -0.00052 0.00019 -0.00034 2.31592 A8 1.92508 0.00047 0.00122 -0.00074 0.00049 1.92558 A9 2.04141 -0.00032 -0.00093 0.00036 -0.00057 2.04084 A10 2.30812 0.00051 -0.00007 0.00238 0.00230 2.31042 A11 1.93212 -0.00061 -0.00067 -0.00069 -0.00135 1.93077 A12 2.04157 0.00013 0.00090 -0.00136 -0.00048 2.04109 A13 1.81394 0.00024 0.00068 0.00133 0.00204 1.81598 A14 1.82127 -0.00077 -0.00068 -0.00190 -0.00258 1.81869 D1 1.75992 -0.00006 0.00168 0.00370 0.00538 1.76530 D2 -2.39719 -0.00011 0.00273 0.00185 0.00459 -2.39260 D3 -0.31632 0.00022 0.00476 0.00155 0.00630 -0.31002 D4 -1.76161 -0.00015 0.00315 -0.00270 0.00046 -1.76115 D5 2.38646 0.00029 0.00298 0.00266 0.00563 2.39209 D6 0.30771 0.00018 -0.00011 0.00356 0.00346 0.31118 D7 0.00950 -0.00023 -0.00143 -0.00508 -0.00652 0.00297 D8 3.09166 0.00035 0.00267 0.00196 0.00463 3.09630 D9 -3.09896 0.00032 0.00476 0.00233 0.00707 -3.09189 D10 -0.01679 0.00089 0.00887 0.00938 0.01823 0.00143 D11 -0.18337 -0.00044 -0.00542 -0.00696 -0.01237 -0.19574 D12 2.98554 0.00001 -0.00031 -0.00084 -0.00117 2.98437 D13 0.20770 -0.00067 -0.00844 -0.00635 -0.01481 0.19290 D14 -2.98324 -0.00017 -0.00505 -0.00036 -0.00545 -2.98869 Item Value Threshold Converged? Maximum Force 0.002408 0.000450 NO RMS Force 0.000563 0.000300 NO Maximum Displacement 0.011977 0.001800 NO RMS Displacement 0.004603 0.001200 NO Predicted change in Energy=-3.735952D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119727 -0.052354 0.347226 2 6 0 0.983884 -0.682414 0.004103 3 6 0 0.973954 0.644518 0.092460 4 1 0 -1.404886 -0.123138 1.411108 5 1 0 1.780399 -1.402826 -0.092908 6 1 0 1.763577 1.379188 0.089716 7 1 0 -2.006203 -0.013042 -0.291705 8 8 0 -0.328580 1.121270 0.145662 9 8 0 -0.316066 -1.175328 -0.009059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.222586 0.000000 3 C 2.221269 1.329908 0.000000 4 H 1.103708 2.828194 2.826130 0.000000 5 H 3.229275 1.078350 2.208242 3.747760 0.000000 6 H 3.229406 2.205777 1.078541 3.747295 2.788052 7 H 1.093443 3.078341 3.075923 1.809219 4.038486 8 O 1.429663 2.235146 1.388062 2.075654 3.297842 9 O 1.426142 1.390326 2.233002 2.075936 2.110438 6 7 8 9 6 H 0.000000 7 H 4.036709 0.000000 8 O 2.108737 2.071804 0.000000 9 O 3.295485 2.070594 2.301838 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 1.137580 0.002683 0.091805 2 6 0 -0.983494 0.663944 0.031259 3 6 0 -0.979776 -0.665958 0.030518 4 1 0 1.541642 0.001053 1.118890 5 1 0 -1.777064 1.392898 0.072631 6 1 0 -1.773537 -1.395150 0.068926 7 1 0 1.945871 0.001960 -0.644593 8 8 0 0.314574 -1.151217 -0.095572 9 8 0 0.312579 1.150620 -0.096597 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9494998 8.5647248 4.5419429 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 177.6681458881 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= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 2\13 dioxole reactant opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000183 0.000022 -0.003465 Ang= 0.40 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) = -267.110473365 A.U. after 9 cycles NFock= 9 Conv=0.81D-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 -0.000088589 0.001039299 -0.000118853 2 6 -0.000880846 0.000043520 0.000110496 3 6 0.001128165 0.000271358 -0.000019791 4 1 0.000079625 -0.000157891 0.000124653 5 1 -0.000012776 0.000052410 -0.000057503 6 1 -0.000119409 0.000070712 0.000059072 7 1 -0.000060325 -0.000097629 -0.000022861 8 8 -0.000461737 -0.000397936 -0.000004684 9 8 0.000415892 -0.000823843 -0.000070530 ------------------------------------------------------------------- Cartesian Forces: Max 0.001128165 RMS 0.000410807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000497104 RMS 0.000194630 Search for a local minimum. Step number 6 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -4.05D-05 DEPred=-3.74D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.35D-02 DXNew= 1.4270D+00 1.0038D-01 Trust test= 1.08D+00 RLast= 3.35D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01062 0.02326 0.02789 0.03533 0.08634 Eigenvalues --- 0.10025 0.11285 0.11913 0.15748 0.16006 Eigenvalues --- 0.20033 0.23699 0.31980 0.33704 0.34818 Eigenvalues --- 0.36282 0.36314 0.37887 0.43684 0.47963 Eigenvalues --- 0.57081 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.20639714D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09502 -0.09502 Iteration 1 RMS(Cart)= 0.00139287 RMS(Int)= 0.00000267 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08571 0.00011 0.00001 0.00043 0.00044 2.08614 R2 2.06631 0.00006 0.00006 0.00031 0.00037 2.06668 R3 2.70167 -0.00025 -0.00085 -0.00229 -0.00314 2.69853 R4 2.69502 0.00050 0.00018 0.00169 0.00187 2.69689 R5 2.51316 0.00019 -0.00001 0.00032 0.00031 2.51347 R6 2.03779 -0.00004 -0.00002 -0.00011 -0.00012 2.03767 R7 2.62734 -0.00017 -0.00011 -0.00044 -0.00055 2.62679 R8 2.03815 -0.00004 0.00000 -0.00017 -0.00017 2.03798 R9 2.62306 0.00033 0.00015 0.00094 0.00109 2.62415 A1 1.93488 0.00005 -0.00024 -0.00019 -0.00043 1.93444 A2 1.90871 0.00004 0.00028 0.00092 0.00120 1.90991 A3 1.91336 -0.00019 -0.00030 -0.00183 -0.00213 1.91123 A4 1.91425 0.00011 0.00007 0.00141 0.00148 1.91573 A5 1.91685 -0.00009 0.00000 -0.00056 -0.00056 1.91629 A6 1.87480 0.00009 0.00021 0.00028 0.00048 1.87527 A7 2.31592 -0.00026 -0.00003 -0.00130 -0.00133 2.31459 A8 1.92558 0.00047 0.00005 0.00204 0.00209 1.92766 A9 2.04084 -0.00021 -0.00005 -0.00075 -0.00081 2.04003 A10 2.31042 0.00036 0.00022 0.00230 0.00252 2.31294 A11 1.93077 -0.00043 -0.00013 -0.00226 -0.00240 1.92837 A12 2.04109 0.00008 -0.00005 -0.00012 -0.00017 2.04092 A13 1.81598 0.00019 0.00019 0.00083 0.00102 1.81700 A14 1.81869 -0.00031 -0.00025 -0.00174 -0.00198 1.81670 D1 1.76530 -0.00017 0.00051 -0.00486 -0.00435 1.76095 D2 -2.39260 -0.00002 0.00044 -0.00362 -0.00318 -2.39578 D3 -0.31002 -0.00001 0.00060 -0.00334 -0.00274 -0.31276 D4 -1.76115 -0.00005 0.00004 0.00096 0.00100 -1.76015 D5 2.39209 0.00008 0.00054 0.00274 0.00328 2.39537 D6 0.31118 -0.00005 0.00033 0.00120 0.00153 0.31271 D7 0.00297 -0.00003 -0.00062 -0.00093 -0.00155 0.00143 D8 3.09630 0.00000 0.00044 -0.00321 -0.00277 3.09353 D9 -3.09189 -0.00001 0.00067 -0.00078 -0.00011 -3.09201 D10 0.00143 0.00002 0.00173 -0.00307 -0.00133 0.00010 D11 -0.19574 0.00005 -0.00118 0.00123 0.00005 -0.19568 D12 2.98437 0.00007 -0.00011 0.00138 0.00127 2.98564 D13 0.19290 0.00000 -0.00141 0.00393 0.00252 0.19542 D14 -2.98869 0.00004 -0.00052 0.00213 0.00161 -2.98708 Item Value Threshold Converged? Maximum Force 0.000497 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.004003 0.001800 NO RMS Displacement 0.001393 0.001200 NO Predicted change in Energy=-4.157085D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119291 -0.051378 0.346563 2 6 0 0.982993 -0.682435 0.004637 3 6 0 0.974834 0.644670 0.093048 4 1 0 -1.402873 -0.123163 1.411040 5 1 0 1.779422 -1.402760 -0.093010 6 1 0 1.763566 1.380168 0.091171 7 1 0 -2.007177 -0.013482 -0.290829 8 8 0 -0.328794 1.120411 0.143544 9 8 0 -0.316328 -1.176159 -0.009560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221428 0.000000 3 C 2.221286 1.330072 0.000000 4 H 1.103940 2.825440 2.824918 0.000000 5 H 3.228311 1.078286 2.207702 3.745202 0.000000 6 H 3.228840 2.207060 1.078451 3.745449 2.789061 7 H 1.093639 3.078298 3.077810 1.809301 4.038262 8 O 1.428003 2.233906 1.388641 2.075252 3.296502 9 O 1.427132 1.390036 2.234513 2.075447 2.109616 6 7 8 9 6 H 0.000000 7 H 4.038154 0.000000 8 O 2.109072 2.071561 0.000000 9 O 3.297107 2.071207 2.301702 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 1.137010 -0.003227 0.092303 2 6 0 -0.979734 0.667901 0.031229 3 6 0 -0.983408 -0.662166 0.031163 4 1 0 1.538892 -0.005260 1.120491 5 1 0 -1.770223 1.400180 0.071188 6 1 0 -1.779309 -1.388866 0.069983 7 1 0 1.947377 -0.006318 -0.642095 8 8 0 0.309758 -1.151768 -0.096646 9 8 0 0.317749 1.149920 -0.096822 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9519542 8.5638028 4.5427865 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 177.6758934750 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 2\13 dioxole reactant opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000051 0.000129 0.002181 Ang= -0.25 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) = -267.110477916 A.U. after 8 cycles NFock= 8 Conv=0.75D-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 -0.000519020 0.000208777 0.000114437 2 6 -0.000316739 -0.000161936 0.000029814 3 6 0.000356876 -0.000172405 -0.000068821 4 1 0.000073806 -0.000041403 0.000036648 5 1 0.000070833 -0.000004195 -0.000005797 6 1 -0.000039956 -0.000000657 0.000038518 7 1 0.000092696 -0.000004358 0.000004075 8 8 -0.000235007 0.000288130 -0.000052232 9 8 0.000516513 -0.000111953 -0.000096641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519020 RMS 0.000199094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000379525 RMS 0.000107954 Search for a local minimum. Step number 7 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -4.55D-06 DEPred=-4.16D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 1.4270D+00 3.3017D-02 Trust test= 1.09D+00 RLast= 1.10D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00997 0.02367 0.02726 0.03528 0.09163 Eigenvalues --- 0.09972 0.10294 0.11591 0.15490 0.16031 Eigenvalues --- 0.20703 0.24064 0.31861 0.33735 0.34749 Eigenvalues --- 0.36227 0.36367 0.38467 0.44763 0.47898 Eigenvalues --- 0.57014 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-7.62284533D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08791 -0.06813 -0.01978 Iteration 1 RMS(Cart)= 0.00078980 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08614 0.00002 0.00004 0.00008 0.00012 2.08626 R2 2.06668 -0.00008 0.00004 -0.00020 -0.00016 2.06652 R3 2.69853 0.00012 -0.00045 0.00004 -0.00042 2.69812 R4 2.69689 0.00038 0.00020 0.00123 0.00143 2.69832 R5 2.51347 0.00002 0.00003 0.00003 0.00005 2.51353 R6 2.03767 0.00006 -0.00001 0.00016 0.00014 2.03781 R7 2.62679 -0.00027 -0.00007 -0.00075 -0.00082 2.62597 R8 2.03798 -0.00003 -0.00002 -0.00011 -0.00012 2.03785 R9 2.62415 0.00035 0.00013 0.00095 0.00107 2.62523 A1 1.93444 0.00006 -0.00009 0.00073 0.00064 1.93508 A2 1.90991 0.00004 0.00016 0.00041 0.00057 1.91048 A3 1.91123 -0.00005 -0.00025 -0.00067 -0.00092 1.91031 A4 1.91573 0.00000 0.00014 -0.00008 0.00007 1.91579 A5 1.91629 0.00002 -0.00005 0.00001 -0.00004 1.91626 A6 1.87527 -0.00009 0.00008 -0.00044 -0.00035 1.87492 A7 2.31459 -0.00006 -0.00012 -0.00036 -0.00048 2.31411 A8 1.92766 0.00003 0.00019 0.00005 0.00025 1.92791 A9 2.04003 0.00003 -0.00008 0.00030 0.00022 2.04025 A10 2.31294 0.00000 0.00027 0.00036 0.00063 2.31357 A11 1.92837 0.00006 -0.00024 0.00004 -0.00020 1.92817 A12 2.04092 -0.00006 -0.00002 -0.00036 -0.00039 2.04053 A13 1.81700 -0.00010 0.00013 -0.00031 -0.00018 1.81682 A14 1.81670 0.00011 -0.00023 0.00009 -0.00013 1.81657 D1 1.76095 -0.00006 -0.00028 -0.00219 -0.00247 1.75848 D2 -2.39578 0.00005 -0.00019 -0.00108 -0.00127 -2.39705 D3 -0.31276 0.00003 -0.00012 -0.00136 -0.00148 -0.31424 D4 -1.76015 0.00005 0.00010 0.00161 0.00170 -1.75845 D5 2.39537 -0.00001 0.00040 0.00113 0.00153 2.39689 D6 0.31271 0.00003 0.00020 0.00147 0.00167 0.31438 D7 0.00143 -0.00001 -0.00026 -0.00085 -0.00112 0.00031 D8 3.09353 0.00000 -0.00015 -0.00007 -0.00022 3.09331 D9 -3.09201 -0.00001 0.00013 -0.00079 -0.00066 -3.09267 D10 0.00010 0.00000 0.00024 -0.00002 0.00023 0.00033 D11 -0.19568 -0.00001 -0.00024 -0.00088 -0.00112 -0.19681 D12 2.98564 -0.00001 0.00009 -0.00082 -0.00073 2.98491 D13 0.19542 0.00002 -0.00007 0.00098 0.00091 0.19633 D14 -2.98708 0.00003 0.00003 0.00164 0.00167 -2.98540 Item Value Threshold Converged? Maximum Force 0.000380 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.002413 0.001800 NO RMS Displacement 0.000790 0.001200 YES Predicted change in Energy=-8.239821D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119499 -0.050932 0.346412 2 6 0 0.982788 -0.682644 0.004765 3 6 0 0.974938 0.644516 0.092817 4 1 0 -1.401596 -0.123475 1.411298 5 1 0 1.779476 -1.402866 -0.092373 6 1 0 1.763410 1.380198 0.092000 7 1 0 -2.007805 -0.013321 -0.290269 8 8 0 -0.329221 1.120559 0.142375 9 8 0 -0.316138 -1.176162 -0.010421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221575 0.000000 3 C 2.221401 1.330101 0.000000 4 H 1.104003 2.824233 2.824202 0.000000 5 H 3.228670 1.078362 2.207566 3.743939 0.000000 6 H 3.228625 2.207328 1.078386 3.744174 2.789210 7 H 1.093556 3.078747 3.078353 1.809684 4.038996 8 O 1.427782 2.234244 1.389210 2.075518 3.296875 9 O 1.427887 1.389604 2.234368 2.075489 2.109433 6 7 8 9 6 H 0.000000 7 H 4.038574 0.000000 8 O 2.109278 2.071354 0.000000 9 O 3.296966 2.071774 2.301835 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 1.137135 -0.000066 0.092831 2 6 0 -0.981652 0.665036 0.031378 3 6 0 -0.981497 -0.665065 0.031215 4 1 0 1.537318 0.000078 1.121751 5 1 0 -1.774648 1.394701 0.071519 6 1 0 -1.774750 -1.394509 0.070952 7 1 0 1.948210 -0.000505 -0.640668 8 8 0 0.313655 -1.150867 -0.097161 9 8 0 0.313840 1.150968 -0.097351 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9508875 8.5621584 4.5425130 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 177.6638069929 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 2\13 dioxole reactant opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000020 0.000063 -0.001564 Ang= 0.18 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) = -267.110478907 A.U. after 8 cycles NFock= 8 Conv=0.55D-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 -0.000204934 -0.000056653 0.000069911 2 6 -0.000159033 -0.000031655 -0.000009190 3 6 0.000086246 -0.000065343 0.000011296 4 1 0.000047888 0.000014600 -0.000020310 5 1 0.000031707 0.000013922 -0.000003721 6 1 0.000007317 0.000002720 0.000015159 7 1 0.000070974 -0.000033152 0.000007836 8 8 0.000000265 0.000159215 -0.000041782 9 8 0.000119569 -0.000003653 -0.000029199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204934 RMS 0.000072313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124842 RMS 0.000038491 Search for a local minimum. Step number 8 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -9.92D-07 DEPred=-8.24D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 5.65D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00876 0.02356 0.02714 0.03571 0.08709 Eigenvalues --- 0.09804 0.10721 0.12279 0.15210 0.16085 Eigenvalues --- 0.21724 0.23343 0.31965 0.33722 0.34702 Eigenvalues --- 0.36078 0.36336 0.37096 0.42073 0.48074 Eigenvalues --- 0.57142 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.21273658D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34747 -0.33117 -0.05331 0.03701 Iteration 1 RMS(Cart)= 0.00057603 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08626 -0.00003 0.00004 -0.00016 -0.00012 2.08615 R2 2.06652 -0.00006 -0.00007 -0.00019 -0.00026 2.06626 R3 2.69812 0.00012 0.00013 0.00020 0.00033 2.69845 R4 2.69832 0.00005 0.00046 -0.00008 0.00037 2.69869 R5 2.51353 -0.00001 0.00003 -0.00004 -0.00001 2.51351 R6 2.03781 0.00001 0.00005 0.00001 0.00006 2.03787 R7 2.62597 -0.00010 -0.00025 -0.00018 -0.00043 2.62555 R8 2.03785 0.00001 -0.00004 0.00005 0.00001 2.03786 R9 2.62523 0.00007 0.00033 0.00004 0.00037 2.62560 A1 1.93508 0.00004 0.00031 0.00031 0.00062 1.93570 A2 1.91048 -0.00002 0.00011 -0.00023 -0.00012 1.91036 A3 1.91031 0.00001 -0.00024 0.00006 -0.00017 1.91014 A4 1.91579 0.00002 0.00002 0.00013 0.00015 1.91594 A5 1.91626 -0.00004 -0.00002 -0.00037 -0.00039 1.91587 A6 1.87492 -0.00001 -0.00019 0.00008 -0.00011 1.87481 A7 2.31411 -0.00006 -0.00018 -0.00026 -0.00043 2.31368 A8 1.92791 0.00005 0.00010 0.00017 0.00027 1.92818 A9 2.04025 0.00001 0.00008 0.00008 0.00017 2.04042 A10 2.31357 -0.00001 0.00017 -0.00003 0.00014 2.31371 A11 1.92817 0.00001 -0.00006 -0.00004 -0.00010 1.92807 A12 2.04053 0.00000 -0.00012 0.00008 -0.00004 2.04049 A13 1.81682 -0.00006 -0.00012 -0.00022 -0.00034 1.81648 A14 1.81657 0.00001 0.00002 -0.00020 -0.00019 1.81638 D1 1.75848 -0.00002 -0.00113 -0.00049 -0.00162 1.75686 D2 -2.39705 0.00003 -0.00066 -0.00017 -0.00083 -2.39788 D3 -0.31424 -0.00001 -0.00079 -0.00049 -0.00128 -0.31552 D4 -1.75845 0.00003 0.00059 0.00081 0.00141 -1.75704 D5 2.39689 0.00000 0.00038 0.00063 0.00100 2.39789 D6 0.31438 0.00001 0.00048 0.00063 0.00111 0.31549 D7 0.00031 0.00000 -0.00017 -0.00013 -0.00031 0.00001 D8 3.09331 -0.00001 -0.00029 0.00004 -0.00025 3.09305 D9 -3.09267 -0.00001 -0.00049 0.00007 -0.00042 -3.09309 D10 0.00033 -0.00002 -0.00062 0.00025 -0.00037 -0.00004 D11 -0.19681 0.00000 0.00007 -0.00054 -0.00047 -0.19728 D12 2.98491 0.00000 -0.00019 -0.00036 -0.00055 2.98437 D13 0.19633 0.00002 0.00090 0.00013 0.00104 0.19737 D14 -2.98540 0.00001 0.00081 0.00028 0.00109 -2.98432 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001953 0.001800 NO RMS Displacement 0.000576 0.001200 YES Predicted change in Energy=-1.761473D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119597 -0.050836 0.346323 2 6 0 0.982468 -0.682677 0.004719 3 6 0 0.974902 0.644471 0.092872 4 1 0 -1.400562 -0.123297 1.411450 5 1 0 1.779362 -1.402762 -0.092096 6 1 0 1.763470 1.380057 0.092745 7 1 0 -2.008062 -0.013717 -0.289930 8 8 0 -0.329401 1.120790 0.141518 9 8 0 -0.316226 -1.176155 -0.010997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221395 0.000000 3 C 2.221400 1.330094 0.000000 4 H 1.103942 2.823231 2.823287 0.000000 5 H 3.228603 1.078394 2.207381 3.742940 0.000000 6 H 3.228597 2.207393 1.078391 3.743015 2.788996 7 H 1.093419 3.078571 3.078607 1.809906 4.038956 8 O 1.427957 2.234325 1.389408 2.075540 3.296933 9 O 1.428084 1.389379 2.234385 2.075488 2.109363 6 7 8 9 6 H 0.000000 7 H 4.038998 0.000000 8 O 2.109434 2.071510 0.000000 9 O 3.296986 2.071564 2.302040 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 1.137126 -0.000044 0.093239 2 6 0 -0.981469 0.665031 0.031361 3 6 0 -0.981492 -0.665063 0.031388 4 1 0 1.536004 0.000080 1.122600 5 1 0 -1.774695 1.394485 0.071649 6 1 0 -1.774718 -1.394510 0.071699 7 1 0 1.948560 0.000004 -0.639658 8 8 0 0.313758 -1.150996 -0.097648 9 8 0 0.313724 1.151044 -0.097630 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9514190 8.5605708 4.5425391 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 177.6597363806 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 2\13 dioxole reactant opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 0.000047 -0.000022 Ang= -0.01 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) = -267.110479111 A.U. after 8 cycles NFock= 8 Conv=0.41D-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 -0.000003927 -0.000046930 0.000006545 2 6 0.000003676 -0.000023383 0.000005354 3 6 -0.000015705 0.000000502 0.000007290 4 1 0.000008772 0.000011397 -0.000006554 5 1 0.000011197 0.000009682 0.000000122 6 1 0.000007410 -0.000005861 -0.000001097 7 1 0.000001364 0.000003073 0.000004338 8 8 0.000001026 0.000010207 -0.000008776 9 8 -0.000013812 0.000041312 -0.000007222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046930 RMS 0.000014746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022484 RMS 0.000007729 Search for a local minimum. Step number 9 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -2.04D-07 DEPred=-1.76D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 3.76D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00708 0.02367 0.02734 0.03634 0.08658 Eigenvalues --- 0.10145 0.10922 0.11678 0.14956 0.15934 Eigenvalues --- 0.21083 0.24547 0.31715 0.33727 0.35141 Eigenvalues --- 0.36287 0.36363 0.38096 0.41663 0.48281 Eigenvalues --- 0.57183 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.11609 -0.11047 -0.02216 0.01517 0.00137 Iteration 1 RMS(Cart)= 0.00024244 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08615 -0.00001 -0.00002 -0.00002 -0.00004 2.08611 R2 2.06626 0.00000 -0.00004 0.00000 -0.00003 2.06623 R3 2.69845 0.00001 0.00010 -0.00003 0.00007 2.69851 R4 2.69869 -0.00002 0.00002 -0.00005 -0.00003 2.69865 R5 2.51351 0.00000 -0.00001 0.00001 0.00000 2.51351 R6 2.03787 0.00000 0.00001 0.00000 0.00001 2.03788 R7 2.62555 0.00000 -0.00004 0.00001 -0.00003 2.62551 R8 2.03786 0.00000 0.00000 0.00000 0.00001 2.03787 R9 2.62560 0.00000 0.00003 0.00001 0.00004 2.62564 A1 1.93570 0.00000 0.00009 0.00001 0.00010 1.93580 A2 1.91036 -0.00001 -0.00003 -0.00009 -0.00012 1.91024 A3 1.91014 0.00001 0.00001 0.00001 0.00003 1.91016 A4 1.91594 0.00000 -0.00001 0.00003 0.00002 1.91597 A5 1.91587 0.00000 -0.00004 0.00008 0.00004 1.91591 A6 1.87481 0.00000 -0.00003 -0.00005 -0.00008 1.87473 A7 2.31368 -0.00001 -0.00003 -0.00008 -0.00011 2.31357 A8 1.92818 -0.00001 0.00000 -0.00003 -0.00004 1.92814 A9 2.04042 0.00002 0.00003 0.00011 0.00014 2.04056 A10 2.31371 -0.00001 -0.00002 -0.00004 -0.00006 2.31365 A11 1.92807 0.00001 0.00003 -0.00003 0.00000 1.92807 A12 2.04049 0.00001 0.00000 0.00006 0.00006 2.04055 A13 1.81648 -0.00001 -0.00006 -0.00003 -0.00009 1.81639 A14 1.81638 0.00001 0.00001 -0.00003 -0.00001 1.81637 D1 1.75686 0.00000 -0.00014 -0.00050 -0.00064 1.75622 D2 -2.39788 -0.00001 -0.00006 -0.00052 -0.00058 -2.39846 D3 -0.31552 0.00000 -0.00012 -0.00044 -0.00056 -0.31608 D4 -1.75704 0.00001 0.00016 0.00057 0.00073 -1.75631 D5 2.39789 0.00000 0.00006 0.00050 0.00056 2.39846 D6 0.31549 0.00001 0.00011 0.00045 0.00056 0.31604 D7 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 D8 3.09305 0.00000 0.00001 -0.00013 -0.00012 3.09293 D9 -3.09309 0.00000 -0.00006 0.00014 0.00008 -3.09301 D10 -0.00004 0.00000 -0.00004 0.00002 -0.00003 -0.00007 D11 -0.19728 0.00000 -0.00004 -0.00029 -0.00034 -0.19761 D12 2.98437 0.00000 -0.00009 -0.00016 -0.00025 2.98411 D13 0.19737 0.00000 0.00010 0.00026 0.00037 0.19773 D14 -2.98432 0.00000 0.00012 0.00016 0.00028 -2.98404 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000799 0.001800 YES RMS Displacement 0.000242 0.001200 YES Predicted change in Energy=-1.561012D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1039 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0934 -DE/DX = 0.0 ! ! R3 R(1,8) 1.428 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4281 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3301 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3894 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0784 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3894 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.9073 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.4557 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.4427 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.7755 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.771 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.4187 -DE/DX = 0.0 ! ! A7 A(3,2,5) 132.5639 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.4766 -DE/DX = 0.0 ! ! A9 A(5,2,9) 116.9074 -DE/DX = 0.0 ! ! A10 A(2,3,6) 132.5658 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.4704 -DE/DX = 0.0 ! ! A12 A(6,3,8) 116.9116 -DE/DX = 0.0 ! ! A13 A(1,8,3) 104.0766 -DE/DX = 0.0 ! ! A14 A(1,9,2) 104.0711 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 100.6606 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -137.3884 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -18.0782 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -100.671 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 137.3893 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 18.0761 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0003 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 177.219 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) -177.2211 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) -0.0025 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) -11.3031 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) 170.9916 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) 11.3082 -DE/DX = 0.0 ! ! D14 D(6,3,8,1) -170.9888 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119597 -0.050836 0.346323 2 6 0 0.982468 -0.682677 0.004719 3 6 0 0.974902 0.644471 0.092872 4 1 0 -1.400562 -0.123297 1.411450 5 1 0 1.779362 -1.402762 -0.092096 6 1 0 1.763470 1.380057 0.092745 7 1 0 -2.008062 -0.013717 -0.289930 8 8 0 -0.329401 1.120790 0.141518 9 8 0 -0.316226 -1.176155 -0.010997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221395 0.000000 3 C 2.221400 1.330094 0.000000 4 H 1.103942 2.823231 2.823287 0.000000 5 H 3.228603 1.078394 2.207381 3.742940 0.000000 6 H 3.228597 2.207393 1.078391 3.743015 2.788996 7 H 1.093419 3.078571 3.078607 1.809906 4.038956 8 O 1.427957 2.234325 1.389408 2.075540 3.296933 9 O 1.428084 1.389379 2.234385 2.075488 2.109363 6 7 8 9 6 H 0.000000 7 H 4.038998 0.000000 8 O 2.109434 2.071510 0.000000 9 O 3.296986 2.071564 2.302040 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 1.137126 -0.000044 0.093239 2 6 0 -0.981469 0.665031 0.031361 3 6 0 -0.981492 -0.665063 0.031388 4 1 0 1.536004 0.000080 1.122600 5 1 0 -1.774695 1.394485 0.071649 6 1 0 -1.774718 -1.394510 0.071699 7 1 0 1.948560 0.000004 -0.639658 8 8 0 0.313758 -1.150996 -0.097648 9 8 0 0.313724 1.151044 -0.097630 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9514190 8.5605708 4.5425391 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17676 -19.17676 -10.29284 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10930 -1.01365 -0.76949 -0.65006 -0.61314 Alpha occ. eigenvalues -- -0.53937 -0.50513 -0.45206 -0.44144 -0.38873 Alpha occ. eigenvalues -- -0.36707 -0.35248 -0.33777 -0.19589 Alpha virt. eigenvalues -- 0.03799 0.11559 0.11924 0.13055 0.14117 Alpha virt. eigenvalues -- 0.16651 0.16678 0.19466 0.32422 0.39147 Alpha virt. eigenvalues -- 0.48286 0.51815 0.53315 0.54520 0.58050 Alpha virt. eigenvalues -- 0.60432 0.62294 0.66867 0.72951 0.80966 Alpha virt. eigenvalues -- 0.82787 0.83238 0.86842 0.89892 0.96017 Alpha virt. eigenvalues -- 1.00697 1.03434 1.05755 1.05958 1.15348 Alpha virt. eigenvalues -- 1.21342 1.28748 1.39399 1.44142 1.45391 Alpha virt. eigenvalues -- 1.51819 1.57135 1.68546 1.71630 1.86145 Alpha virt. eigenvalues -- 1.91130 1.93707 1.97940 1.99304 2.06380 Alpha virt. eigenvalues -- 2.14270 2.18739 2.24254 2.26717 2.37786 Alpha virt. eigenvalues -- 2.42052 2.52290 2.55128 2.68938 2.71602 Alpha virt. eigenvalues -- 2.72860 2.86853 2.90452 3.10266 3.91152 Alpha virt. eigenvalues -- 4.02907 4.14598 4.29393 4.33735 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655036 -0.060684 -0.060689 0.352172 0.006379 0.006378 2 C -0.060684 4.824467 0.629428 0.007475 0.372559 -0.041794 3 C -0.060689 0.629428 4.824525 0.007472 -0.041797 0.372558 4 H 0.352172 0.007475 0.007472 0.673557 -0.000052 -0.000052 5 H 0.006379 0.372559 -0.041797 -0.000052 0.529483 0.000923 6 H 0.006378 -0.041794 0.372558 -0.000052 0.000923 0.529468 7 H 0.370611 0.004575 0.004577 -0.067090 -0.000197 -0.000197 8 O 0.264435 -0.046079 0.249812 -0.054065 0.002675 -0.034821 9 O 0.264369 0.249829 -0.046077 -0.054074 -0.034827 0.002674 7 8 9 1 C 0.370611 0.264435 0.264369 2 C 0.004575 -0.046079 0.249829 3 C 0.004577 0.249812 -0.046077 4 H -0.067090 -0.054065 -0.054074 5 H -0.000197 0.002675 -0.034827 6 H -0.000197 -0.034821 0.002674 7 H 0.593633 -0.032313 -0.032304 8 O -0.032313 8.165744 -0.042658 9 O -0.032304 -0.042658 8.165827 Mulliken charges: 1 1 C 0.201992 2 C 0.060224 3 C 0.060192 4 H 0.134657 5 H 0.164855 6 H 0.164863 7 H 0.158705 8 O -0.472730 9 O -0.472759 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495354 2 C 0.225079 3 C 0.225055 8 O -0.472730 9 O -0.472759 Electronic spatial extent (au): = 296.4510 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5945 Y= -0.0002 Z= 0.3852 Tot= 0.7084 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0493 YY= -30.8554 ZZ= -29.5559 XY= 0.0001 XZ= -0.1001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7709 YY= -3.0351 ZZ= -1.7357 XY= 0.0001 XZ= -0.1001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0965 YYY= -0.0006 ZZZ= -0.8306 XYY= -6.3076 XXY= -0.0001 XXZ= -0.3965 XZZ= 3.2739 YZZ= 0.0002 YYZ= 0.3620 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.7006 YYYY= -155.0485 ZZZZ= -35.1584 XXXY= 0.0009 XXXZ= -3.0275 YYYX= 0.0003 YYYZ= -0.0001 ZZZX= 0.1097 ZZZY= 0.0002 XXYY= -46.7669 XXZZ= -36.6564 YYZZ= -32.2953 XXYZ= -0.0001 YYXZ= -0.0870 ZZXY= 0.0000 N-N= 1.776597363806D+02 E-N=-9.803251852678D+02 KE= 2.647882642299D+02 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RB3LYP|6-31G(d)|C3H4O2|AP6715|27-J an-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,-1.1195972911,-0.0508364118,0.346 3228006|C,0.9824682038,-0.6826771482,0.0047186207|C,0.9749018113,0.644 4707018,0.0928717858|H,-1.4005624461,-0.1232974587,1.4114500482|H,1.77 93617023,-1.4027618036,-0.0920956631|H,1.7634702903,1.3800567056,0.092 7449711|H,-2.0080623689,-0.013716684,-0.2899301018|O,-0.329401487,1.12 07898227,0.1415180818|O,-0.3162257047,-1.1761547237,-0.0109969933||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-267.1104791|RMSD=4.107e-009|RMSF=1 .475e-005|Dipole=0.2494146,-0.0067519,0.1242049|Quadrupole=3.502635,-2 .2515873,-1.2510477,0.063772,-0.4630969,-0.0693934|PG=C01 [X(C3H4O2)]| |@ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 4 minutes 27.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 27 14:00:05 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 2\13 dioxole reactant opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1195972911,-0.0508364118,0.3463228006 C,0,0.9824682038,-0.6826771482,0.0047186207 C,0,0.9749018113,0.6444707018,0.0928717858 H,0,-1.4005624461,-0.1232974587,1.4114500482 H,0,1.7793617023,-1.4027618036,-0.0920956631 H,0,1.7634702903,1.3800567056,0.0927449711 H,0,-2.0080623689,-0.013716684,-0.2899301018 O,0,-0.329401487,1.1207898227,0.1415180818 O,0,-0.3162257047,-1.1761547237,-0.0109969933 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1039 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0934 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.428 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4281 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3301 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0784 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3894 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0784 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.3894 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.9073 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.4557 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.4427 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.7755 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.771 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.4187 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 132.5639 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 110.4766 calculate D2E/DX2 analytically ! ! A9 A(5,2,9) 116.9074 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 132.5658 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 110.4704 calculate D2E/DX2 analytically ! ! A12 A(6,3,8) 116.9116 calculate D2E/DX2 analytically ! ! A13 A(1,8,3) 104.0766 calculate D2E/DX2 analytically ! ! A14 A(1,9,2) 104.0711 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 100.6606 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -137.3884 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -18.0782 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -100.671 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 137.3893 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 18.0761 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0003 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 177.219 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,6) -177.2211 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,8) -0.0025 calculate D2E/DX2 analytically ! ! D11 D(3,2,9,1) -11.3031 calculate D2E/DX2 analytically ! ! D12 D(5,2,9,1) 170.9916 calculate D2E/DX2 analytically ! ! D13 D(2,3,8,1) 11.3082 calculate D2E/DX2 analytically ! ! D14 D(6,3,8,1) -170.9888 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119597 -0.050836 0.346323 2 6 0 0.982468 -0.682677 0.004719 3 6 0 0.974902 0.644471 0.092872 4 1 0 -1.400562 -0.123297 1.411450 5 1 0 1.779362 -1.402762 -0.092096 6 1 0 1.763470 1.380057 0.092745 7 1 0 -2.008062 -0.013717 -0.289930 8 8 0 -0.329401 1.120790 0.141518 9 8 0 -0.316226 -1.176155 -0.010997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221395 0.000000 3 C 2.221400 1.330094 0.000000 4 H 1.103942 2.823231 2.823287 0.000000 5 H 3.228603 1.078394 2.207381 3.742940 0.000000 6 H 3.228597 2.207393 1.078391 3.743015 2.788996 7 H 1.093419 3.078571 3.078607 1.809906 4.038956 8 O 1.427957 2.234325 1.389408 2.075540 3.296933 9 O 1.428084 1.389379 2.234385 2.075488 2.109363 6 7 8 9 6 H 0.000000 7 H 4.038998 0.000000 8 O 2.109434 2.071510 0.000000 9 O 3.296986 2.071564 2.302040 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 1.137126 -0.000044 0.093239 2 6 0 -0.981469 0.665031 0.031361 3 6 0 -0.981492 -0.665063 0.031388 4 1 0 1.536004 0.000080 1.122600 5 1 0 -1.774695 1.394485 0.071649 6 1 0 -1.774718 -1.394510 0.071699 7 1 0 1.948560 0.000004 -0.639658 8 8 0 0.313758 -1.150996 -0.097648 9 8 0 0.313724 1.151044 -0.097630 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9514190 8.5605708 4.5425391 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 177.6597363806 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 2\13 dioxole reactant opt.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) = -267.110479111 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=6983111. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.05D-15 3.33D-09 XBig12= 4.56D+01 5.35D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.05D-15 3.33D-09 XBig12= 1.13D+01 8.87D-01. 27 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 8.73D-02 8.71D-02. 27 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.61D-04 4.68D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 5.19D-07 1.62D-04. 18 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 4.29D-10 3.85D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 3.51D-13 1.06D-07. 1 vectors produced by pass 7 Test12= 4.05D-15 3.33D-09 XBig12= 2.90D-16 3.66D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 157 with 30 vectors. Isotropic polarizability for W= 0.000000 33.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17676 -19.17676 -10.29284 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10930 -1.01365 -0.76949 -0.65006 -0.61314 Alpha occ. eigenvalues -- -0.53937 -0.50513 -0.45206 -0.44144 -0.38873 Alpha occ. eigenvalues -- -0.36707 -0.35248 -0.33777 -0.19589 Alpha virt. eigenvalues -- 0.03799 0.11559 0.11924 0.13055 0.14117 Alpha virt. eigenvalues -- 0.16651 0.16678 0.19466 0.32422 0.39147 Alpha virt. eigenvalues -- 0.48286 0.51815 0.53315 0.54520 0.58050 Alpha virt. eigenvalues -- 0.60432 0.62294 0.66867 0.72951 0.80966 Alpha virt. eigenvalues -- 0.82787 0.83238 0.86842 0.89892 0.96017 Alpha virt. eigenvalues -- 1.00697 1.03434 1.05755 1.05958 1.15348 Alpha virt. eigenvalues -- 1.21342 1.28748 1.39399 1.44142 1.45391 Alpha virt. eigenvalues -- 1.51819 1.57135 1.68546 1.71630 1.86145 Alpha virt. eigenvalues -- 1.91130 1.93707 1.97940 1.99304 2.06380 Alpha virt. eigenvalues -- 2.14270 2.18739 2.24254 2.26717 2.37786 Alpha virt. eigenvalues -- 2.42052 2.52290 2.55128 2.68938 2.71602 Alpha virt. eigenvalues -- 2.72860 2.86853 2.90452 3.10266 3.91152 Alpha virt. eigenvalues -- 4.02907 4.14598 4.29393 4.33735 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655036 -0.060684 -0.060689 0.352172 0.006379 0.006378 2 C -0.060684 4.824467 0.629428 0.007475 0.372559 -0.041794 3 C -0.060689 0.629428 4.824526 0.007472 -0.041797 0.372558 4 H 0.352172 0.007475 0.007472 0.673557 -0.000052 -0.000052 5 H 0.006379 0.372559 -0.041797 -0.000052 0.529483 0.000923 6 H 0.006378 -0.041794 0.372558 -0.000052 0.000923 0.529468 7 H 0.370611 0.004575 0.004577 -0.067090 -0.000197 -0.000197 8 O 0.264435 -0.046079 0.249812 -0.054065 0.002675 -0.034821 9 O 0.264369 0.249828 -0.046077 -0.054074 -0.034827 0.002674 7 8 9 1 C 0.370611 0.264435 0.264369 2 C 0.004575 -0.046079 0.249828 3 C 0.004577 0.249812 -0.046077 4 H -0.067090 -0.054065 -0.054074 5 H -0.000197 0.002675 -0.034827 6 H -0.000197 -0.034821 0.002674 7 H 0.593633 -0.032313 -0.032304 8 O -0.032313 8.165744 -0.042658 9 O -0.032304 -0.042658 8.165827 Mulliken charges: 1 1 C 0.201992 2 C 0.060224 3 C 0.060192 4 H 0.134657 5 H 0.164855 6 H 0.164863 7 H 0.158705 8 O -0.472730 9 O -0.472759 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495354 2 C 0.225079 3 C 0.225055 8 O -0.472730 9 O -0.472759 APT charges: 1 1 C 0.770119 2 C 0.237666 3 C 0.237561 4 H -0.097159 5 H 0.082458 6 H 0.082479 7 H -0.046339 8 O -0.633400 9 O -0.633385 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.626622 2 C 0.320124 3 C 0.320040 8 O -0.633400 9 O -0.633385 Electronic spatial extent (au): = 296.4510 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5945 Y= -0.0002 Z= 0.3852 Tot= 0.7084 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0493 YY= -30.8554 ZZ= -29.5559 XY= 0.0001 XZ= -0.1001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7709 YY= -3.0351 ZZ= -1.7357 XY= 0.0001 XZ= -0.1001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0965 YYY= -0.0006 ZZZ= -0.8306 XYY= -6.3076 XXY= -0.0001 XXZ= -0.3965 XZZ= 3.2739 YZZ= 0.0002 YYZ= 0.3620 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.7006 YYYY= -155.0485 ZZZZ= -35.1584 XXXY= 0.0009 XXXZ= -3.0275 YYYX= 0.0003 YYYZ= -0.0001 ZZZX= 0.1097 ZZZY= 0.0002 XXYY= -46.7669 XXZZ= -36.6564 YYZZ= -32.2953 XXYZ= -0.0001 YYXZ= -0.0870 ZZXY= 0.0000 N-N= 1.776597363806D+02 E-N=-9.803251841334D+02 KE= 2.647882639527D+02 Exact polarizability: 40.133 0.001 37.497 0.077 0.000 22.089 Approx polarizability: 51.836 0.002 68.283 -0.485 0.000 30.551 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0018 -0.0016 -0.0013 3.9727 5.9001 6.2992 Low frequencies --- 151.2896 509.7163 715.4862 Diagonal vibrational polarizability: 4.9524005 3.8905144 16.7801895 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 -- 151.2894 509.7163 715.4862 Red. masses -- 2.6214 4.5528 1.4399 Frc consts -- 0.0354 0.6969 0.4343 IR Inten -- 11.2798 0.1332 44.3812 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.18 0.00 0.07 0.00 0.04 0.00 -0.01 2 6 0.02 0.00 0.10 0.01 0.00 0.34 -0.02 0.00 0.09 3 6 0.02 0.00 0.10 -0.01 0.00 -0.34 -0.02 0.00 0.09 4 1 -0.55 0.00 0.37 0.00 0.13 0.00 0.06 0.00 -0.01 5 1 0.03 0.00 0.21 0.03 0.01 0.58 -0.02 0.05 -0.69 6 1 0.03 0.00 0.21 -0.03 0.01 -0.58 -0.02 -0.05 -0.69 7 1 0.25 0.00 0.54 0.00 -0.03 0.00 0.04 0.00 -0.01 8 8 0.01 0.02 -0.18 -0.01 -0.03 0.18 0.00 0.09 -0.02 9 8 0.01 -0.02 -0.18 0.01 -0.03 -0.18 0.00 -0.09 -0.02 4 5 6 A A A Frequencies -- 724.7174 780.2356 885.4809 Red. masses -- 3.6703 1.2717 8.1934 Frc consts -- 1.1358 0.4561 3.7851 IR Inten -- 12.8956 0.1990 15.8074 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.05 0.00 0.01 0.00 0.00 -0.26 0.00 2 6 -0.11 -0.01 -0.07 0.00 -0.01 -0.11 -0.19 0.33 0.00 3 6 -0.11 0.01 -0.07 0.00 -0.01 0.11 0.19 0.33 0.00 4 1 0.34 0.00 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 5 1 0.13 0.22 0.52 0.06 0.01 0.70 -0.21 0.34 0.16 6 1 0.13 -0.22 0.53 -0.06 0.01 -0.70 0.21 0.34 -0.16 7 1 0.08 0.00 -0.04 0.00 -0.01 0.00 0.00 0.24 0.00 8 8 0.01 0.26 0.00 -0.01 0.00 0.01 0.28 -0.18 0.00 9 8 0.01 -0.26 0.00 0.01 0.00 -0.01 -0.28 -0.18 0.00 7 8 9 A A A Frequencies -- 943.9425 1008.9543 1023.7632 Red. masses -- 3.4665 4.6385 5.4045 Frc consts -- 1.8198 2.7821 3.3374 IR Inten -- 91.0077 15.7904 15.7949 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.34 0.00 0.00 -0.14 0.00 0.45 0.00 0.12 2 6 0.05 0.03 -0.02 0.32 -0.03 0.01 -0.22 0.00 0.02 3 6 -0.05 0.03 0.02 -0.32 -0.03 -0.01 -0.22 0.00 0.02 4 1 0.00 0.18 0.00 0.00 0.38 0.00 0.49 0.00 0.08 5 1 0.33 0.32 -0.10 0.49 0.16 0.01 -0.32 -0.08 -0.01 6 1 -0.33 0.32 0.10 -0.50 0.16 -0.01 -0.32 0.08 -0.01 7 1 0.00 0.58 0.00 0.00 0.11 0.00 0.39 0.00 0.05 8 8 -0.02 -0.19 -0.04 0.19 0.05 0.00 -0.01 -0.17 -0.07 9 8 0.02 -0.19 0.04 -0.19 0.05 0.00 -0.01 0.17 -0.07 10 11 12 A A A Frequencies -- 1121.1092 1167.1055 1205.6113 Red. masses -- 1.7681 1.5611 2.3238 Frc consts -- 1.3094 1.2529 1.9901 IR Inten -- 34.1764 14.4438 171.3090 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.09 -0.09 0.00 0.16 0.12 0.00 0.03 2 6 0.11 -0.06 -0.01 -0.02 0.03 0.01 0.11 0.02 -0.01 3 6 0.11 0.06 -0.01 -0.02 -0.03 0.01 0.11 -0.02 -0.01 4 1 0.32 0.00 -0.01 0.58 0.00 -0.09 0.05 0.00 0.05 5 1 -0.31 -0.54 0.03 0.13 0.20 -0.03 0.50 0.43 -0.04 6 1 -0.31 0.54 0.03 0.13 -0.20 -0.03 0.50 -0.43 -0.04 7 1 -0.19 0.00 -0.16 -0.59 0.00 -0.37 0.10 0.00 0.02 8 8 -0.08 0.04 -0.02 0.04 -0.03 -0.05 -0.17 -0.02 0.00 9 8 -0.08 -0.04 -0.02 0.04 0.03 -0.05 -0.17 0.02 0.00 13 14 15 A A A Frequencies -- 1220.4798 1315.5242 1466.7831 Red. masses -- 1.0784 1.2804 1.3629 Frc consts -- 0.9464 1.3056 1.7276 IR Inten -- 0.7365 2.4669 8.3184 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 2 6 0.03 0.00 -0.01 0.08 0.06 -0.01 -0.06 -0.04 0.01 3 6 -0.03 0.00 0.01 -0.08 0.06 0.01 0.06 -0.04 -0.01 4 1 0.00 -0.63 0.00 0.00 0.45 0.00 0.00 0.71 0.00 5 1 -0.06 -0.10 0.00 -0.40 -0.46 0.04 0.12 0.17 -0.01 6 1 0.06 -0.10 0.00 0.40 -0.46 -0.04 -0.12 0.17 0.01 7 1 0.00 0.76 0.00 0.00 0.16 0.00 0.00 0.62 0.00 8 8 -0.01 0.01 0.03 -0.02 -0.04 -0.01 -0.05 0.02 0.00 9 8 0.01 0.01 -0.03 0.02 -0.04 0.01 0.05 0.02 0.00 16 17 18 A A A Frequencies -- 1567.5817 1702.7506 2973.8562 Red. masses -- 1.1055 5.8160 1.0725 Frc consts -- 1.6006 9.9351 5.5882 IR Inten -- 7.2981 29.6716 125.7870 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.02 0.03 0.00 -0.01 -0.04 0.00 -0.07 2 6 0.01 0.00 0.00 0.07 0.46 -0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.07 -0.46 -0.01 0.00 0.00 0.00 4 1 0.65 0.00 -0.27 0.04 0.00 0.00 0.33 0.00 0.92 5 1 0.01 0.00 0.00 -0.52 -0.04 0.05 0.00 0.00 0.00 6 1 0.01 0.00 0.00 -0.52 0.04 0.05 0.00 0.00 0.00 7 1 0.45 0.00 0.54 0.07 0.00 0.03 0.11 0.00 -0.13 8 8 -0.01 -0.01 0.00 -0.03 0.04 0.01 0.00 0.00 0.00 9 8 -0.01 0.01 0.00 -0.03 -0.04 0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 3114.7985 3300.8920 3326.2603 Red. masses -- 1.0977 1.0885 1.1130 Frc consts -- 6.2745 6.9880 7.2553 IR Inten -- 50.4849 1.4550 1.6032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.04 0.04 0.00 -0.05 0.05 0.00 3 6 0.00 0.00 0.00 0.04 0.04 0.00 -0.05 -0.05 0.00 4 1 -0.06 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.01 0.00 0.00 0.52 -0.48 -0.03 0.51 -0.48 -0.03 6 1 0.01 0.00 0.00 -0.52 -0.48 0.03 0.51 0.48 -0.03 7 1 0.72 0.00 -0.67 0.00 0.00 0.00 -0.01 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 201.61510 210.82019 397.29789 X -0.00008 0.99999 0.00423 Y 1.00000 0.00008 0.00000 Z 0.00000 -0.00423 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42960 0.41084 0.21801 Rotational constants (GHZ): 8.95142 8.56057 4.54254 Zero-point vibrational energy 180793.7 (Joules/Mol) 43.21072 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 217.67 733.37 1029.42 1042.71 1122.58 (Kelvin) 1274.01 1358.12 1451.66 1472.97 1613.02 1679.20 1734.60 1756.00 1892.74 2110.37 2255.40 2449.88 4278.71 4481.49 4749.24 4785.74 Zero-point correction= 0.068861 (Hartree/Particle) Thermal correction to Energy= 0.073113 Thermal correction to Enthalpy= 0.074057 Thermal correction to Gibbs Free Energy= 0.041827 Sum of electronic and zero-point Energies= -267.041618 Sum of electronic and thermal Energies= -267.037366 Sum of electronic and thermal Enthalpies= -267.036422 Sum of electronic and thermal Free Energies= -267.068652 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.879 14.243 67.835 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.339 Vibrational 44.102 8.282 4.757 Vibration 1 0.619 1.901 2.656 Vibration 2 0.865 1.228 0.634 Q Log10(Q) Ln(Q) Total Bot 0.576921D-19 -19.238883 -44.299166 Total V=0 0.272117D+13 12.434756 28.632084 Vib (Bot) 0.516237D-31 -31.287151 -72.041327 Vib (Bot) 1 0.133977D+01 0.127031 0.292499 Vib (Bot) 2 0.319649D+00 -0.495326 -1.140531 Vib (V=0) 0.243494D+01 0.386489 0.889924 Vib (V=0) 1 0.193003D+01 0.285564 0.657536 Vib (V=0) 2 0.109344D+01 0.038797 0.089332 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465181D+05 4.667622 10.747597 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003926 -0.000046897 0.000006544 2 6 0.000003687 -0.000023358 0.000005352 3 6 -0.000015722 0.000000454 0.000007288 4 1 0.000008772 0.000011391 -0.000006556 5 1 0.000011188 0.000009684 0.000000124 6 1 0.000007415 -0.000005855 -0.000001096 7 1 0.000001365 0.000003070 0.000004338 8 8 0.000001017 0.000010189 -0.000008775 9 8 -0.000013796 0.000041322 -0.000007220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046897 RMS 0.000014741 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022480 RMS 0.000007729 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 --- 0.00276 0.01130 0.02190 0.03491 0.08373 Eigenvalues --- 0.09254 0.10352 0.10678 0.11507 0.12083 Eigenvalues --- 0.20761 0.26504 0.26674 0.29231 0.32169 Eigenvalues --- 0.34974 0.37908 0.38484 0.38968 0.42468 Eigenvalues --- 0.58845 Angle between quadratic step and forces= 69.38 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00070808 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08615 -0.00001 0.00000 0.00001 0.00001 2.08616 R2 2.06626 0.00000 0.00000 -0.00006 -0.00006 2.06620 R3 2.69845 0.00001 0.00000 0.00005 0.00005 2.69849 R4 2.69869 -0.00002 0.00000 -0.00019 -0.00019 2.69849 R5 2.51351 0.00000 0.00000 0.00003 0.00003 2.51355 R6 2.03787 0.00000 0.00000 0.00000 0.00000 2.03787 R7 2.62555 0.00000 0.00000 0.00006 0.00006 2.62560 R8 2.03786 0.00000 0.00000 0.00001 0.00001 2.03787 R9 2.62560 0.00000 0.00000 0.00000 0.00000 2.62560 A1 1.93570 0.00000 0.00000 0.00013 0.00013 1.93583 A2 1.91036 -0.00001 0.00000 -0.00017 -0.00017 1.91019 A3 1.91014 0.00001 0.00000 0.00005 0.00005 1.91019 A4 1.91594 0.00000 0.00000 0.00000 0.00000 1.91594 A5 1.91587 0.00000 0.00000 0.00008 0.00008 1.91594 A6 1.87481 0.00000 0.00000 -0.00009 -0.00009 1.87472 A7 2.31368 -0.00001 0.00000 -0.00010 -0.00010 2.31358 A8 1.92818 -0.00001 0.00000 -0.00012 -0.00012 1.92806 A9 2.04042 0.00002 0.00000 0.00020 0.00020 2.04062 A10 2.31371 -0.00001 0.00000 -0.00013 -0.00013 2.31358 A11 1.92807 0.00001 0.00000 -0.00001 -0.00001 1.92806 A12 2.04049 0.00001 0.00000 0.00013 0.00013 2.04062 A13 1.81648 -0.00001 0.00000 -0.00027 -0.00027 1.81621 A14 1.81638 0.00001 0.00000 -0.00018 -0.00018 1.81621 D1 1.75686 0.00000 0.00000 -0.00181 -0.00181 1.75505 D2 -2.39788 -0.00001 0.00000 -0.00176 -0.00176 -2.39964 D3 -0.31552 0.00000 0.00000 -0.00172 -0.00172 -0.31724 D4 -1.75704 0.00001 0.00000 0.00199 0.00199 -1.75505 D5 2.39789 0.00000 0.00000 0.00174 0.00174 2.39964 D6 0.31549 0.00001 0.00000 0.00175 0.00175 0.31724 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 3.09305 0.00000 0.00000 -0.00025 -0.00025 3.09281 D9 -3.09309 0.00000 0.00000 0.00029 0.00029 -3.09281 D10 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D11 -0.19728 0.00000 0.00000 -0.00111 -0.00111 -0.19839 D12 2.98437 0.00000 0.00000 -0.00087 -0.00087 2.98350 D13 0.19737 0.00000 0.00000 0.00103 0.00103 0.19839 D14 -2.98432 0.00000 0.00000 0.00082 0.00082 -2.98350 Item Value Threshold Converged? 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IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 27 14:01:03 2018.