Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379180/Gau-18091.inp" -scrdir="/scratch/webmo-13362/379180/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 18092. 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. 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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: EM64L-G09RevD.01 24-Apr-2013 23-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=6GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 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=3/3(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=-5/1,2,3; 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=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------ C2H4O2 trichloroacetic acid Cs ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 O 2 B3 1 A2 3 D1 0 H 4 B4 2 A3 1 D2 0 Cl 1 B5 2 A4 3 D3 0 Cl 1 B6 2 A5 3 D4 0 Cl 1 B7 2 A6 3 D5 0 Variables: B1 1.55158 B2 1.20972 B3 1.34592 B4 0.97105 B5 1.80492 B6 1.80452 B7 1.80492 A1 127.40443 A2 112.84406 A3 103.19778 A4 108.86133 A5 110.863 A6 108.86133 D1 -180. D2 180. D3 -120.42327 D4 0. D5 120.42327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5516 estimate D2E/DX2 ! ! R2 R(1,6) 1.8049 estimate D2E/DX2 ! ! R3 R(1,7) 1.8045 estimate D2E/DX2 ! ! R4 R(1,8) 1.8049 estimate D2E/DX2 ! ! R5 R(2,3) 1.2097 estimate D2E/DX2 ! ! R6 R(2,4) 1.3459 estimate D2E/DX2 ! ! R7 R(4,5) 0.9711 estimate D2E/DX2 ! ! A1 A(2,1,6) 108.8613 estimate D2E/DX2 ! ! A2 A(2,1,7) 110.863 estimate D2E/DX2 ! ! A3 A(2,1,8) 108.8613 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.4293 estimate D2E/DX2 ! ! A5 A(6,1,8) 109.3738 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.4293 estimate D2E/DX2 ! ! A7 A(1,2,3) 127.4044 estimate D2E/DX2 ! ! A8 A(1,2,4) 112.8441 estimate D2E/DX2 ! ! A9 A(3,2,4) 119.7515 estimate D2E/DX2 ! ! A10 A(2,4,5) 103.1978 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -120.4233 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 59.5767 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(7,1,2,4) 180.0 estimate D2E/DX2 ! ! D5 D(8,1,2,3) 120.4233 estimate D2E/DX2 ! ! D6 D(8,1,2,4) -59.5767 estimate D2E/DX2 ! ! D7 D(1,2,4,5) 180.0 estimate D2E/DX2 ! ! D8 D(3,2,4,5) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 35 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.551580 3 8 0 0.960962 0.000000 2.286409 4 8 0 -1.240351 0.000000 2.074098 5 1 0 -1.077637 0.000000 3.031422 6 17 0 -0.864907 1.472828 -0.583494 7 17 0 1.686206 0.000000 -0.642652 8 17 0 -0.864907 -1.472828 -0.583494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551580 0.000000 3 O 2.480144 1.209720 0.000000 4 O 2.416683 1.345919 2.211529 0.000000 5 H 3.217269 1.830638 2.170468 0.971054 0.000000 6 Cl 1.804925 2.734196 3.706665 3.061532 3.909232 7 Cl 1.804520 2.767299 3.017511 3.993178 4.597570 8 Cl 1.804925 2.734196 3.706665 3.061532 3.909232 6 7 8 6 Cl 0.000000 7 Cl 2.946337 0.000000 8 Cl 2.945656 2.946337 0.000000 Stoichiometry C2HCl3O2 Framework group CS[SG(C2HClO2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204533 0.055433 0.000000 2 6 0 1.346630 0.019463 0.000000 3 8 0 2.103539 0.963132 0.000000 4 8 0 1.840253 -1.232669 0.000000 5 1 0 2.801092 -1.092191 0.000000 6 17 0 -0.807922 -0.795715 1.472828 7 17 0 -0.807922 1.756084 0.000000 8 17 0 -0.807922 -0.795715 -1.472828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4843960 1.3338729 1.2150839 Standard basis: 6-31G(d) (6D, 7F) There are 79 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 79 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 119 basis functions, 272 primitive gaussians, 119 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 535.9611259323 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 119 RedAO= T EigKep= 5.70D-03 NBF= 79 40 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 79 40 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (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") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=38489157. 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) = -1607.82548080 A.U. after 15 cycles NFock= 15 Conv=0.88D-08 -V/T= 2.0039 ********************************************************************** 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') (A') (A') (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') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.58297-101.58296-101.57950 -19.23046 -19.18236 Alpha occ. eigenvalues -- -10.40140 -10.37303 -9.49949 -9.49948 -9.49577 Alpha occ. eigenvalues -- -7.26444 -7.26442 -7.26087 -7.25310 -7.25310 Alpha occ. eigenvalues -- -7.25287 -7.25287 -7.24932 -7.24913 -1.15086 Alpha occ. eigenvalues -- -1.05200 -0.95682 -0.85440 -0.85077 -0.73179 Alpha occ. eigenvalues -- -0.61960 -0.54013 -0.51948 -0.51145 -0.47963 Alpha occ. eigenvalues -- -0.45851 -0.44436 -0.36801 -0.36658 -0.35677 Alpha occ. eigenvalues -- -0.34930 -0.33602 -0.33543 -0.31989 -0.30903 Alpha virt. eigenvalues -- -0.06654 -0.05899 -0.02041 0.03402 0.05603 Alpha virt. eigenvalues -- 0.13812 0.25696 0.26579 0.29105 0.34327 Alpha virt. eigenvalues -- 0.35633 0.39349 0.39468 0.41101 0.41690 Alpha virt. eigenvalues -- 0.45026 0.46237 0.48959 0.49160 0.49988 Alpha virt. eigenvalues -- 0.51695 0.54964 0.57411 0.58524 0.60127 Alpha virt. eigenvalues -- 0.63292 0.72919 0.75811 0.78863 0.81196 Alpha virt. eigenvalues -- 0.82981 0.83766 0.84270 0.84403 0.85046 Alpha virt. eigenvalues -- 0.87374 0.88377 0.90113 0.90565 0.94375 Alpha virt. eigenvalues -- 0.99988 1.00949 1.01369 1.05037 1.08432 Alpha virt. eigenvalues -- 1.09932 1.12836 1.19732 1.27194 1.37478 Alpha virt. eigenvalues -- 1.37883 1.45420 1.53465 1.60894 1.65128 Alpha virt. eigenvalues -- 1.68879 1.76608 1.78073 1.79652 1.91766 Alpha virt. eigenvalues -- 1.91808 1.98869 2.05545 2.05804 2.29912 Alpha virt. eigenvalues -- 2.38025 2.43888 2.59265 2.65218 2.74839 Alpha virt. eigenvalues -- 2.92039 3.02546 3.77159 3.94285 4.11795 Alpha virt. eigenvalues -- 4.25114 4.25623 4.26686 4.40388 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.672282 0.178756 -0.068510 -0.097001 0.009912 0.214057 2 C 0.178756 4.470436 0.582455 0.293136 -0.011496 -0.047286 3 O -0.068510 0.582455 7.973870 -0.096538 0.012273 0.000950 4 O -0.097001 0.293136 -0.096538 8.191284 0.229219 0.002743 5 H 0.009912 -0.011496 0.012273 0.229219 0.331131 -0.000792 6 Cl 0.214057 -0.047286 0.000950 0.002743 -0.000792 16.896479 7 Cl 0.233589 -0.046093 0.002896 0.002564 -0.000253 -0.068501 8 Cl 0.214057 -0.047286 0.000950 0.002743 -0.000792 -0.072022 7 8 1 C 0.233589 0.214057 2 C -0.046093 -0.047286 3 O 0.002896 0.000950 4 O 0.002564 0.002743 5 H -0.000253 -0.000792 6 Cl -0.068501 -0.072022 7 Cl 16.857587 -0.068501 8 Cl -0.068501 16.896479 Mulliken charges: 1 1 C -0.357142 2 C 0.627379 3 O -0.408345 4 O -0.528150 5 H 0.430799 6 Cl 0.074373 7 Cl 0.086713 8 Cl 0.074373 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.357142 2 C 0.627379 3 O -0.408345 4 O -0.097351 6 Cl 0.074373 7 Cl 0.086713 8 Cl 0.074373 Electronic spatial extent (au): = 1141.4495 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0048 Y= -1.1998 Z= 0.0000 Tot= 1.5650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.9280 YY= -61.4627 ZZ= -58.3663 XY= -4.8644 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3244 YY= -3.2103 ZZ= -0.1140 XY= -4.8644 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.9386 YYY= 3.3248 ZZZ= 0.0000 XYY= -3.6879 XXY= -16.6684 XXZ= 0.0000 XZZ= 0.5429 YZZ= -3.9431 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -459.1110 YYYY= -449.1465 ZZZZ= -363.0560 XXXY= -37.2454 XXXZ= 0.0000 YYYX= 2.1664 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -160.8121 XXZZ= -147.0878 YYZZ= -135.5603 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 11.9198 N-N= 5.359611259323D+02 E-N=-4.884964472660D+03 KE= 1.601612560016D+03 Symmetry A' KE= 1.086686189820D+03 Symmetry A" KE= 5.149263701958D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.003382327 0.000000000 -0.005235849 2 6 0.001468391 0.000000000 0.024521313 3 8 0.005792156 0.000000000 -0.019083791 4 8 -0.003503522 0.000000000 -0.016611986 5 1 -0.002646284 0.000000000 0.005276355 6 17 0.001828354 -0.001696457 0.002357915 7 17 -0.008149776 0.000000000 0.006418127 8 17 0.001828354 0.001696457 0.002357915 ------------------------------------------------------------------- Cartesian Forces: Max 0.024521313 RMS 0.007890641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027251569 RMS 0.007698517 Search for a local minimum. Step number 1 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00705 0.02407 0.11023 0.11409 Eigenvalues --- 0.16000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25733 0.25733 0.25764 0.27517 Eigenvalues --- 0.53162 0.55899 1.00087 RFO step: Lambda=-5.70641481D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05572625 RMS(Int)= 0.00161745 Iteration 2 RMS(Cart)= 0.00152352 RMS(Int)= 0.00007979 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00007979 ClnCor: largest displacement from symmetrization is 3.82D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93206 -0.00590 0.00000 -0.02100 -0.02100 2.91106 R2 3.41081 -0.00302 0.00000 -0.01149 -0.01149 3.39932 R3 3.41005 -0.00990 0.00000 -0.03760 -0.03760 3.37245 R4 3.41081 -0.00302 0.00000 -0.01149 -0.01149 3.39932 R5 2.28604 -0.00699 0.00000 -0.00695 -0.00695 2.27909 R6 2.54342 0.00127 0.00000 0.00225 0.00225 2.54566 R7 1.83503 0.00476 0.00000 0.00885 0.00885 1.84388 A1 1.89999 -0.00155 0.00000 -0.00446 -0.00456 1.89543 A2 1.93492 -0.00711 0.00000 -0.03109 -0.03128 1.90364 A3 1.89999 -0.00155 0.00000 -0.00446 -0.00456 1.89543 A4 1.90990 0.00344 0.00000 0.01018 0.00998 1.91988 A5 1.90893 0.00339 0.00000 0.02014 0.02012 1.92906 A6 1.90990 0.00344 0.00000 0.01018 0.00998 1.91988 A7 2.22363 -0.01544 0.00000 -0.06040 -0.06040 2.16323 A8 1.96950 -0.01181 0.00000 -0.04617 -0.04617 1.92333 A9 2.09006 0.02725 0.00000 0.10657 0.10657 2.19663 A10 1.80114 0.00641 0.00000 0.03869 0.03869 1.83983 D1 -2.10178 0.00114 0.00000 0.00955 0.00948 -2.09230 D2 1.03981 0.00114 0.00000 0.00955 0.00948 1.04929 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.10178 -0.00114 0.00000 -0.00955 -0.00948 2.09230 D6 -1.03981 -0.00114 0.00000 -0.00955 -0.00948 -1.04929 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.027252 0.000450 NO RMS Force 0.007699 0.000300 NO Maximum Displacement 0.143826 0.001800 NO RMS Displacement 0.055843 0.001200 NO Predicted change in Energy=-2.917735D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007023 0.000000 0.012975 2 6 0 0.018043 0.000000 1.553238 3 8 0 1.029386 0.000000 2.210299 4 8 0 -1.238484 0.000000 2.038869 5 1 0 -1.141301 0.000000 3.009756 6 17 0 -0.865600 1.478254 -0.546887 7 17 0 1.669943 0.000000 -0.597493 8 17 0 -0.865600 -1.478254 -0.546887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540467 0.000000 3 O 2.429481 1.206044 0.000000 4 O 2.370810 1.347107 2.274340 0.000000 5 H 3.204261 1.861592 2.313226 0.975739 0.000000 6 Cl 1.798843 2.715987 3.657634 3.001735 3.861471 7 Cl 1.784625 2.711903 2.879932 3.925475 4.573330 8 Cl 1.798843 2.715987 3.657634 3.001735 3.861471 6 7 8 6 Cl 0.000000 7 Cl 2.935434 0.000000 8 Cl 2.956507 2.935434 0.000000 Stoichiometry C2HCl3O2 Framework group CS[SG(C2HClO2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206789 0.044479 0.000000 2 6 0 1.333668 0.038805 0.000000 3 8 0 2.010779 1.036835 0.000000 4 8 0 1.794128 -1.227163 0.000000 5 1 0 2.766762 -1.149373 0.000000 6 17 0 -0.783672 -0.802755 1.478254 7 17 0 -0.783672 1.733293 0.000000 8 17 0 -0.783672 -0.802755 -1.478254 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4758067 1.3808577 1.2547545 Standard basis: 6-31G(d) (6D, 7F) There are 79 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 79 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 119 basis functions, 272 primitive gaussians, 119 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 540.2933320852 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 119 RedAO= T EigKep= 5.37D-03 NBF= 79 40 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 79 40 Initial guess from the checkpoint file: "/scratch/webmo-13362/379180/Gau-18092.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000000 0.000000 -0.004836 Ang= -0.55 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 symmetry-blocked form, NReq=38489157. 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) = -1607.82779021 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.003734178 0.000000000 -0.005195781 2 6 0.000990287 0.000000000 0.007762386 3 8 -0.008573224 0.000000000 -0.001578407 4 8 0.007991279 0.000000000 0.001729292 5 1 -0.002039012 0.000000000 0.000948418 6 17 -0.000221175 -0.000259437 -0.000933509 7 17 -0.001661158 0.000000000 -0.001798891 8 17 -0.000221175 0.000259437 -0.000933509 ------------------------------------------------------------------- Cartesian Forces: Max 0.008573224 RMS 0.003279011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008831236 RMS 0.003272504 Search for a local minimum. Step number 2 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.31D-03 DEPred=-2.92D-03 R= 7.92D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 5.0454D-01 4.5368D-01 Trust test= 7.92D-01 RLast= 1.51D-01 DXMaxT set to 4.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00794 0.02407 0.11440 0.11585 Eigenvalues --- 0.14899 0.23220 0.25000 0.25000 0.25000 Eigenvalues --- 0.25485 0.25731 0.25733 0.26139 0.36638 Eigenvalues --- 0.53003 0.56869 0.99668 RFO step: Lambda=-4.58646353D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.15837. Iteration 1 RMS(Cart)= 0.01636439 RMS(Int)= 0.00010999 Iteration 2 RMS(Cart)= 0.00011059 RMS(Int)= 0.00000704 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000704 ClnCor: largest displacement from symmetrization is 6.72D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91106 0.00883 0.00333 0.02193 0.02525 2.93631 R2 3.39932 0.00018 0.00182 -0.00217 -0.00035 3.39897 R3 3.37245 -0.00094 0.00595 -0.01210 -0.00614 3.36631 R4 3.39932 0.00018 0.00182 -0.00217 -0.00035 3.39897 R5 2.27909 -0.00805 0.00110 -0.00843 -0.00733 2.27177 R6 2.54566 -0.00458 -0.00036 -0.00635 -0.00670 2.53896 R7 1.84388 0.00074 -0.00140 0.00328 0.00188 1.84576 A1 1.89543 0.00097 0.00072 0.00131 0.00202 1.89745 A2 1.90364 0.00521 0.00495 0.01165 0.01659 1.92023 A3 1.89543 0.00097 0.00072 0.00131 0.00202 1.89745 A4 1.91988 -0.00246 -0.00158 -0.00416 -0.00576 1.91412 A5 1.92906 -0.00204 -0.00319 -0.00555 -0.00873 1.92032 A6 1.91988 -0.00246 -0.00158 -0.00416 -0.00576 1.91412 A7 2.16323 0.00248 0.00957 -0.00618 0.00339 2.16661 A8 1.92333 0.00269 0.00731 -0.00203 0.00528 1.92861 A9 2.19663 -0.00517 -0.01688 0.00821 -0.00867 2.18797 A10 1.83983 0.00393 -0.00613 0.02992 0.02380 1.86363 D1 -2.09230 -0.00066 -0.00150 -0.00258 -0.00409 -2.09639 D2 1.04929 -0.00066 -0.00150 -0.00258 -0.00409 1.04520 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.09230 0.00066 0.00150 0.00258 0.00409 2.09639 D6 -1.04929 0.00066 0.00150 0.00258 0.00409 -1.04520 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.008831 0.000450 NO RMS Force 0.003273 0.000300 NO Maximum Displacement 0.047131 0.001800 NO RMS Displacement 0.016299 0.001200 NO Predicted change in Energy=-3.139071D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000223 0.000000 0.009184 2 6 0 0.020449 0.000000 1.562881 3 8 0 1.024169 0.000000 2.224511 4 8 0 -1.231786 0.000000 2.049769 5 1 0 -1.155684 0.000000 3.023534 6 17 0 -0.861934 1.473614 -0.556788 7 17 0 1.665863 0.000000 -0.622434 8 17 0 -0.861934 -1.473614 -0.556788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553830 0.000000 3 O 2.440521 1.202168 0.000000 4 O 2.383660 1.343559 2.262712 0.000000 5 H 3.228379 1.875312 2.321680 0.976734 0.000000 6 Cl 1.798659 2.728211 3.669406 3.017029 3.882851 7 Cl 1.781375 2.735505 2.918367 3.941705 4.610229 8 Cl 1.798659 2.728211 3.669406 3.017029 3.882851 6 7 8 6 Cl 0.000000 7 Cl 2.926706 0.000000 8 Cl 2.947227 2.926706 0.000000 Stoichiometry C2HCl3O2 Framework group CS[SG(C2HClO2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.203773 0.051514 0.000000 2 6 0 1.349926 0.031398 0.000000 3 8 0 2.037390 1.017603 0.000000 4 8 0 1.804141 -1.233055 0.000000 5 1 0 2.779553 -1.182259 0.000000 6 17 0 -0.791936 -0.795660 1.473614 7 17 0 -0.791936 1.732990 0.000000 8 17 0 -0.791936 -0.795660 -1.473614 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4855224 1.3680913 1.2451969 Standard basis: 6-31G(d) (6D, 7F) There are 79 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 79 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 119 basis functions, 272 primitive gaussians, 119 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 539.6149906658 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 119 RedAO= T EigKep= 5.38D-03 NBF= 79 40 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 79 40 Initial guess from the checkpoint file: "/scratch/webmo-13362/379180/Gau-18092.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.002042 Ang= 0.23 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 symmetry-blocked form, NReq=38489157. 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) = -1607.82810311 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000869424 0.000000000 -0.001865496 2 6 -0.000916118 0.000000000 0.003297958 3 8 -0.001124568 0.000000000 -0.000704648 4 8 0.002243870 0.000000000 -0.000537941 5 1 0.000309946 0.000000000 -0.000974456 6 17 -0.000549758 0.000664351 0.000017700 7 17 -0.000283038 0.000000000 0.000749182 8 17 -0.000549758 -0.000664351 0.000017700 ------------------------------------------------------------------- Cartesian Forces: Max 0.003297958 RMS 0.001045070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002923520 RMS 0.000846912 Search for a local minimum. Step number 3 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.13D-04 DEPred=-3.14D-04 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 4.42D-02 DXNew= 7.6299D-01 1.3251D-01 Trust test= 9.97D-01 RLast= 4.42D-02 DXMaxT set to 4.54D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00786 0.02407 0.11229 0.11493 Eigenvalues --- 0.15327 0.22018 0.25000 0.25000 0.25007 Eigenvalues --- 0.25491 0.25733 0.25919 0.26566 0.39120 Eigenvalues --- 0.53011 0.54563 0.96583 RFO step: Lambda=-4.75403068D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.00753. Iteration 1 RMS(Cart)= 0.00300406 RMS(Int)= 0.00000472 Iteration 2 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 ClnCor: largest displacement from symmetrization is 7.33D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93631 0.00109 0.00019 0.00603 0.00622 2.94254 R2 3.39897 0.00080 0.00000 0.00301 0.00301 3.40198 R3 3.36631 -0.00053 -0.00005 -0.00301 -0.00305 3.36326 R4 3.39897 0.00080 0.00000 0.00301 0.00301 3.40198 R5 2.27177 -0.00133 -0.00006 -0.00207 -0.00212 2.26965 R6 2.53896 -0.00292 -0.00005 -0.00588 -0.00593 2.53303 R7 1.84576 -0.00095 0.00001 -0.00156 -0.00154 1.84422 A1 1.89745 -0.00038 0.00002 -0.00146 -0.00145 1.89600 A2 1.92023 -0.00123 0.00012 -0.00375 -0.00362 1.91661 A3 1.89745 -0.00038 0.00002 -0.00146 -0.00145 1.89600 A4 1.91412 0.00082 -0.00004 0.00300 0.00295 1.91707 A5 1.92032 0.00033 -0.00007 0.00059 0.00052 1.92084 A6 1.91412 0.00082 -0.00004 0.00300 0.00295 1.91707 A7 2.16661 0.00023 0.00003 0.00063 0.00066 2.16727 A8 1.92861 -0.00039 0.00004 -0.00157 -0.00153 1.92708 A9 2.18797 0.00015 -0.00007 0.00094 0.00087 2.18884 A10 1.86363 -0.00070 0.00018 -0.00195 -0.00177 1.86186 D1 -2.09639 -0.00003 -0.00003 -0.00050 -0.00053 -2.09692 D2 1.04520 -0.00003 -0.00003 -0.00050 -0.00053 1.04467 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.09639 0.00003 0.00003 0.00050 0.00053 2.09692 D6 -1.04520 0.00003 0.00003 0.00050 0.00053 -1.04467 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002924 0.000450 NO RMS Force 0.000847 0.000300 NO Maximum Displacement 0.007904 0.001800 NO RMS Displacement 0.003004 0.001200 NO Predicted change in Energy=-2.378225D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000043 0.000000 0.007044 2 6 0 0.020580 0.000000 1.564032 3 8 0 1.023039 0.000000 2.225533 4 8 0 -1.229389 0.000000 2.048085 5 1 0 -1.152950 0.000000 3.021005 6 17 0 -0.864149 1.475185 -0.556789 7 17 0 1.666341 0.000000 -0.618251 8 17 0 -0.864149 -1.475185 -0.556789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557124 0.000000 3 O 2.442993 1.201045 0.000000 4 O 2.382719 1.340421 2.259408 0.000000 5 H 3.226973 1.870813 2.316831 0.975919 0.000000 6 Cl 1.800252 2.730714 3.671372 3.015782 3.880746 7 Cl 1.779759 2.733293 2.915638 3.936318 4.603541 8 Cl 1.800252 2.730714 3.671372 3.015782 3.880746 6 7 8 6 Cl 0.000000 7 Cl 2.929732 0.000000 8 Cl 2.950371 2.929732 0.000000 Stoichiometry C2HCl3O2 Framework group CS[SG(C2HClO2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206702 0.051743 0.000000 2 6 0 1.350326 0.034468 0.000000 3 8 0 2.035973 1.020570 0.000000 4 8 0 1.803885 -1.226886 0.000000 5 1 0 2.778374 -1.174093 0.000000 6 17 0 -0.791353 -0.798503 1.475185 7 17 0 -0.791353 1.732733 0.000000 8 17 0 -0.791353 -0.798503 -1.475185 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4823705 1.3685900 1.2453798 Standard basis: 6-31G(d) (6D, 7F) There are 79 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 79 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 119 basis functions, 272 primitive gaussians, 119 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 539.5235762292 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 119 RedAO= T EigKep= 5.37D-03 NBF= 79 40 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 79 40 Initial guess from the checkpoint file: "/scratch/webmo-13362/379180/Gau-18092.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000664 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=38489157. 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) = -1607.82812840 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000519768 0.000000000 -0.000227625 2 6 -0.000909387 0.000000000 0.000028916 3 8 0.000674174 0.000000000 0.000259205 4 8 0.000163440 0.000000000 -0.000044190 5 1 0.000006229 0.000000000 -0.000089627 6 17 -0.000098974 0.000026102 -0.000021016 7 17 -0.000256276 0.000000000 0.000115353 8 17 -0.000098974 -0.000026102 -0.000021016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000909387 RMS 0.000274549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000704454 RMS 0.000172263 Search for a local minimum. Step number 4 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.53D-05 DEPred=-2.38D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-02 DXNew= 7.6299D-01 3.6872D-02 Trust test= 1.06D+00 RLast= 1.23D-02 DXMaxT set to 4.54D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00787 0.02407 0.11228 0.11275 Eigenvalues --- 0.15280 0.20022 0.24969 0.25000 0.25000 Eigenvalues --- 0.25519 0.25733 0.25858 0.27405 0.38640 Eigenvalues --- 0.53135 0.53833 1.03705 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.99369233D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05910 -0.05910 Iteration 1 RMS(Cart)= 0.00045224 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 2.47D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94254 0.00015 0.00037 0.00071 0.00108 2.94362 R2 3.40198 0.00007 0.00018 0.00022 0.00040 3.40238 R3 3.36326 -0.00028 -0.00018 -0.00118 -0.00136 3.36190 R4 3.40198 0.00007 0.00018 0.00022 0.00040 3.40238 R5 2.26965 0.00070 -0.00013 0.00071 0.00058 2.27023 R6 2.53303 -0.00020 -0.00035 -0.00032 -0.00067 2.53236 R7 1.84422 -0.00009 -0.00009 -0.00012 -0.00021 1.84401 A1 1.89600 -0.00001 -0.00009 -0.00007 -0.00016 1.89584 A2 1.91661 -0.00002 -0.00021 0.00034 0.00013 1.91674 A3 1.89600 -0.00001 -0.00009 -0.00007 -0.00016 1.89584 A4 1.91707 0.00006 0.00017 0.00030 0.00048 1.91755 A5 1.92084 -0.00008 0.00003 -0.00081 -0.00078 1.92006 A6 1.91707 0.00006 0.00017 0.00030 0.00048 1.91755 A7 2.16727 -0.00017 0.00004 -0.00077 -0.00073 2.16654 A8 1.92708 0.00001 -0.00009 0.00008 -0.00001 1.92707 A9 2.18884 0.00017 0.00005 0.00069 0.00074 2.18957 A10 1.86186 -0.00002 -0.00010 0.00024 0.00014 1.86200 D1 -2.09692 -0.00005 -0.00003 -0.00053 -0.00056 -2.09749 D2 1.04467 -0.00005 -0.00003 -0.00053 -0.00056 1.04411 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.09692 0.00005 0.00003 0.00053 0.00056 2.09749 D6 -1.04467 0.00005 0.00003 0.00053 0.00056 -1.04411 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000704 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.001030 0.001800 YES RMS Displacement 0.000452 0.001200 YES Predicted change in Energy=-8.283346D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000474 0.000000 0.006866 2 6 0 0.020573 0.000000 1.564432 3 8 0 1.023584 0.000000 2.225656 4 8 0 -1.229207 0.000000 2.047993 5 1 0 -1.153194 0.000000 3.020836 6 17 0 -0.864529 1.474957 -0.556997 7 17 0 1.666194 0.000000 -0.617918 8 17 0 -0.864529 -1.474957 -0.556997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557696 0.000000 3 O 2.443315 1.201353 0.000000 4 O 2.382921 1.340068 2.259786 0.000000 5 H 3.227223 1.870520 2.317472 0.975809 0.000000 6 Cl 1.800464 2.731184 3.672007 3.015702 3.880685 7 Cl 1.779039 2.733262 2.915281 3.935788 4.603204 8 Cl 1.800464 2.731184 3.672007 3.015702 3.880685 6 7 8 6 Cl 0.000000 7 Cl 2.929807 0.000000 8 Cl 2.949915 2.929807 0.000000 Stoichiometry C2HCl3O2 Framework group CS[SG(C2HClO2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206879 0.052225 0.000000 2 6 0 1.350721 0.034835 0.000000 3 8 0 2.035891 1.021642 0.000000 4 8 0 1.804064 -1.226221 0.000000 5 1 0 2.778455 -1.173642 0.000000 6 17 0 -0.791395 -0.798958 1.474957 7 17 0 -0.791395 1.732498 0.000000 8 17 0 -0.791395 -0.798958 -1.474957 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4822106 1.3688629 1.2452039 Standard basis: 6-31G(d) (6D, 7F) There are 79 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 79 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 119 basis functions, 272 primitive gaussians, 119 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 539.5182354489 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 119 RedAO= T EigKep= 5.37D-03 NBF= 79 40 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 79 40 Initial guess from the checkpoint file: "/scratch/webmo-13362/379180/Gau-18092.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000119 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=38489157. 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) = -1607.82812940 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000216543 0.000000000 0.000035537 2 6 -0.000254067 0.000000000 -0.000150548 3 8 0.000156386 0.000000000 0.000073838 4 8 0.000055156 0.000000000 -0.000003966 5 1 -0.000001081 0.000000000 0.000028167 6 17 -0.000033189 0.000039673 -0.000007686 7 17 -0.000106559 0.000000000 0.000032344 8 17 -0.000033189 -0.000039673 -0.000007686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254067 RMS 0.000088270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170183 RMS 0.000048850 Search for a local minimum. Step number 5 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.01D-06 DEPred=-8.28D-07 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-03 DXNew= 7.6299D-01 8.2994D-03 Trust test= 1.21D+00 RLast= 2.77D-03 DXMaxT set to 4.54D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00787 0.02407 0.10567 0.11272 Eigenvalues --- 0.14751 0.18522 0.24795 0.25000 0.25217 Eigenvalues --- 0.25529 0.25733 0.26782 0.27958 0.38906 Eigenvalues --- 0.52754 0.54801 0.95046 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.01592314D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24900 -0.25746 0.00847 Iteration 1 RMS(Cart)= 0.00015079 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.05D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94362 -0.00005 0.00022 -0.00029 -0.00008 2.94354 R2 3.40238 0.00005 0.00007 0.00022 0.00029 3.40268 R3 3.36190 -0.00011 -0.00031 -0.00035 -0.00066 3.36124 R4 3.40238 0.00005 0.00007 0.00022 0.00029 3.40268 R5 2.27023 0.00017 0.00016 0.00006 0.00023 2.27045 R6 2.53236 -0.00004 -0.00012 -0.00007 -0.00019 2.53217 R7 1.84401 0.00003 -0.00004 0.00007 0.00003 1.84404 A1 1.89584 -0.00002 -0.00003 -0.00009 -0.00012 1.89572 A2 1.91674 0.00001 0.00006 0.00004 0.00011 1.91684 A3 1.89584 -0.00002 -0.00003 -0.00009 -0.00012 1.89572 A4 1.91755 0.00001 0.00009 0.00002 0.00012 1.91767 A5 1.92006 0.00000 -0.00020 0.00009 -0.00011 1.91995 A6 1.91755 0.00001 0.00009 0.00002 0.00012 1.91767 A7 2.16654 -0.00006 -0.00019 -0.00013 -0.00032 2.16623 A8 1.92707 0.00007 0.00001 0.00031 0.00032 1.92739 A9 2.18957 -0.00001 0.00018 -0.00018 -0.00001 2.18957 A10 1.86200 0.00001 0.00005 0.00009 0.00014 1.86214 D1 -2.09749 -0.00001 -0.00014 0.00000 -0.00014 -2.09762 D2 1.04411 -0.00001 -0.00014 0.00000 -0.00014 1.04397 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.09749 0.00001 0.00014 0.00000 0.00014 2.09762 D6 -1.04411 0.00001 0.00014 0.00000 0.00014 -1.04397 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000420 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-1.004601D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5577 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.8005 -DE/DX = 0.0 ! ! R3 R(1,7) 1.779 -DE/DX = -0.0001 ! ! R4 R(1,8) 1.8005 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2014 -DE/DX = 0.0002 ! ! R6 R(2,4) 1.3401 -DE/DX = 0.0 ! ! R7 R(4,5) 0.9758 -DE/DX = 0.0 ! ! A1 A(2,1,6) 108.6236 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.8209 -DE/DX = 0.0 ! ! A3 A(2,1,8) 108.6236 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.8675 -DE/DX = 0.0 ! ! A5 A(6,1,8) 110.0115 -DE/DX = 0.0 ! ! A6 A(7,1,8) 109.8675 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.1338 -DE/DX = -0.0001 ! ! A8 A(1,2,4) 110.4129 -DE/DX = 0.0001 ! ! A9 A(3,2,4) 125.4533 -DE/DX = 0.0 ! ! A10 A(2,4,5) 106.6846 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -120.177 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 59.823 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) 180.0 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 120.177 -DE/DX = 0.0 ! ! D6 D(8,1,2,4) -59.823 -DE/DX = 0.0 ! ! D7 D(1,2,4,5) 180.0 -DE/DX = 0.0 ! ! D8 D(3,2,4,5) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000474 0.000000 0.006866 2 6 0 0.020573 0.000000 1.564432 3 8 0 1.023584 0.000000 2.225656 4 8 0 -1.229207 0.000000 2.047993 5 1 0 -1.153194 0.000000 3.020836 6 17 0 -0.864529 1.474957 -0.556997 7 17 0 1.666194 0.000000 -0.617918 8 17 0 -0.864529 -1.474957 -0.556997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557696 0.000000 3 O 2.443315 1.201353 0.000000 4 O 2.382921 1.340068 2.259786 0.000000 5 H 3.227223 1.870520 2.317472 0.975809 0.000000 6 Cl 1.800464 2.731184 3.672007 3.015702 3.880685 7 Cl 1.779039 2.733262 2.915281 3.935788 4.603204 8 Cl 1.800464 2.731184 3.672007 3.015702 3.880685 6 7 8 6 Cl 0.000000 7 Cl 2.929807 0.000000 8 Cl 2.949915 2.929807 0.000000 Stoichiometry C2HCl3O2 Framework group CS[SG(C2HClO2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206879 0.052225 0.000000 2 6 0 1.350721 0.034835 0.000000 3 8 0 2.035891 1.021642 0.000000 4 8 0 1.804064 -1.226221 0.000000 5 1 0 2.778455 -1.173642 0.000000 6 17 0 -0.791395 -0.798958 1.474957 7 17 0 -0.791395 1.732498 0.000000 8 17 0 -0.791395 -0.798958 -1.474957 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4822106 1.3688629 1.2452039 ********************************************************************** 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') (A') (A') (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') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.57902-101.57902-101.57610 -19.23609 -19.18344 Alpha occ. eigenvalues -- -10.39366 -10.37150 -9.49569 -9.49568 -9.49284 Alpha occ. eigenvalues -- -7.26056 -7.26055 -7.25782 -7.24935 -7.24935 Alpha occ. eigenvalues -- -7.24908 -7.24908 -7.24642 -7.24617 -1.15036 Alpha occ. eigenvalues -- -1.06201 -0.95623 -0.85190 -0.85013 -0.72902 Alpha occ. eigenvalues -- -0.62303 -0.53951 -0.52062 -0.51138 -0.47848 Alpha occ. eigenvalues -- -0.45929 -0.44239 -0.36707 -0.36688 -0.35466 Alpha occ. eigenvalues -- -0.35185 -0.33355 -0.33255 -0.31681 -0.30761 Alpha virt. eigenvalues -- -0.05955 -0.05212 -0.00892 0.03740 0.04896 Alpha virt. eigenvalues -- 0.14118 0.25104 0.27226 0.29581 0.34521 Alpha virt. eigenvalues -- 0.36048 0.39650 0.39750 0.41250 0.42249 Alpha virt. eigenvalues -- 0.45337 0.46827 0.48847 0.49262 0.50120 Alpha virt. eigenvalues -- 0.52258 0.54615 0.57212 0.58922 0.59909 Alpha virt. eigenvalues -- 0.64016 0.72646 0.75058 0.79047 0.80973 Alpha virt. eigenvalues -- 0.83184 0.83888 0.84608 0.84664 0.85331 Alpha virt. eigenvalues -- 0.87736 0.88823 0.90653 0.90890 0.94976 Alpha virt. eigenvalues -- 1.00624 1.01297 1.01678 1.05849 1.09409 Alpha virt. eigenvalues -- 1.09630 1.13613 1.20164 1.28708 1.37272 Alpha virt. eigenvalues -- 1.39299 1.47257 1.53155 1.62688 1.66927 Alpha virt. eigenvalues -- 1.69315 1.76003 1.77505 1.79339 1.90321 Alpha virt. eigenvalues -- 1.92851 1.99433 2.06450 2.08236 2.29630 Alpha virt. eigenvalues -- 2.35979 2.43692 2.62290 2.69037 2.76515 Alpha virt. eigenvalues -- 2.92337 3.04171 3.77936 3.94986 4.15858 Alpha virt. eigenvalues -- 4.25586 4.26244 4.28061 4.40315 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.695839 0.188401 -0.080032 -0.107965 0.010100 0.209328 2 C 0.188401 4.458538 0.589424 0.291581 -0.008420 -0.046953 3 O -0.080032 0.589424 7.955831 -0.080590 0.006683 0.001313 4 O -0.107965 0.291581 -0.080590 8.187237 0.227932 0.002797 5 H 0.010100 -0.008420 0.006683 0.227932 0.333228 -0.000826 6 Cl 0.209328 -0.046953 0.001313 0.002797 -0.000826 16.907974 7 Cl 0.234754 -0.049279 0.002455 0.002978 -0.000260 -0.070122 8 Cl 0.209328 -0.046953 0.001313 0.002797 -0.000826 -0.070832 7 8 1 C 0.234754 0.209328 2 C -0.049279 -0.046953 3 O 0.002455 0.001313 4 O 0.002978 0.002797 5 H -0.000260 -0.000826 6 Cl -0.070122 -0.070832 7 Cl 16.857370 -0.070122 8 Cl -0.070122 16.907974 Mulliken charges: 1 1 C -0.359754 2 C 0.623661 3 O -0.396395 4 O -0.526766 5 H 0.432388 6 Cl 0.067321 7 Cl 0.092226 8 Cl 0.067321 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.359754 2 C 0.623661 3 O -0.396395 4 O -0.094378 6 Cl 0.067321 7 Cl 0.092226 8 Cl 0.067321 Electronic spatial extent (au): = 1123.9115 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3800 Y= -1.3625 Z= 0.0000 Tot= 1.9393 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.1450 YY= -61.1656 ZZ= -58.5157 XY= -5.4950 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7971 YY= -3.2235 ZZ= -0.5736 XY= -5.4950 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.0427 YYY= 2.5248 ZZZ= 0.0000 XYY= -2.2503 XXY= -17.9904 XXZ= 0.0000 XZZ= 0.8449 YZZ= -3.6695 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.5987 YYYY= -446.5454 ZZZZ= -364.7228 XXXY= -43.4269 XXXZ= 0.0000 YYYX= -2.8386 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -154.3715 XXZZ= -144.5366 YYZZ= -135.5428 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 10.6075 N-N= 5.395182354489D+02 E-N=-4.892266025165D+03 KE= 1.601680520652D+03 Symmetry A' KE= 1.086755847527D+03 Symmetry A" KE= 5.149246731255D+02 B after Tr= -0.004133 0.000000 -0.016617 Rot= 0.999992 0.000000 0.004032 0.000000 Ang= 0.46 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 O,2,B3,1,A2,3,D1,0 H,4,B4,2,A3,1,D2,0 Cl,1,B5,2,A4,3,D3,0 Cl,1,B6,2,A5,3,D4,0 Cl,1,B7,2,A6,3,D5,0 Variables: B1=1.55769636 B2=1.20135264 B3=1.34006764 B4=0.97580879 B5=1.8004638 B6=1.77903862 B7=1.8004638 A1=124.13377303 A2=110.41292475 A3=106.68457427 A4=108.62360016 A5=109.82089875 A6=108.62360016 D1=180. D2=180. D3=-120.17704943 D4=0. D5=120.17704943 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C2H1Cl3O2\BESSELMAN\23-May-2 019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C2H4O2 trichloroa cetic acid Cs\\0,1\C,-0.0012580765,0.0000000095,0.0064815956\C,0.01884 17521,0.0000000053,1.5640482697\O,1.0218526844,0.0000000383,2.22527230 54\O,-1.2309385111,-0.0000000398,2.0476085853\H,-1.154926017,-0.000000 0402,3.0204522966\Cl,-0.8662608391,1.4749572313,-0.5573812467\Cl,1.664 4619673,0.0000000695,-0.6183024864\Cl,-0.8662607361,-1.4749572693,-0.5 573812559\\Version=EM64L-G09RevD.01\State=1-A'\HF=-1607.8281294\RMSD=6 .319e-09\RMSF=8.827e-05\Dipole=-0.5228303,0.,0.5556797\Quadrupole=-2.5 901513,-0.426453,3.0166043,0.,-3.9550621,-0.0000001\PG=CS [SG(C2H1Cl1O 2),X(Cl2)]\\@ ON INDUCTION, OR "WHY DO YOU BELIEVE THE SUN WILL RISE TOMORROW?": ... THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 2 minutes 44.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 06:53:36 2019. 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=-5,116=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: "/scratch/webmo-13362/379180/Gau-18092.chk" ------------------------------ C2H4O2 trichloroacetic acid Cs ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0004735702,0.0000000077,0.0068656091 C,0,0.0205733988,0.0000000036,1.5644322833 O,0,1.023584331,0.0000000365,2.225656319 O,0,-1.2292068644,-0.0000000415,2.0479925989 H,0,-1.1531943703,-0.0000000419,3.0208363101 Cl,0,-0.8645291924,1.4749572296,-0.5569972332 Cl,0,1.666193614,0.0000000678,-0.6179184728 Cl,0,-0.8645290894,-1.474957271,-0.5569972423 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5577 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.8005 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.779 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.8005 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2014 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.3401 calculate D2E/DX2 analytically ! ! R7 R(4,5) 0.9758 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 108.6236 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.8209 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 108.6236 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 109.8675 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 110.0115 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 109.8675 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 124.1338 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 110.4129 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 125.4533 calculate D2E/DX2 analytically ! ! A10 A(2,4,5) 106.6846 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -120.177 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) 59.823 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) 120.177 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,4) -59.823 calculate D2E/DX2 analytically ! ! D7 D(1,2,4,5) -180.0 calculate D2E/DX2 analytically ! ! D8 D(3,2,4,5) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000474 0.000000 0.006866 2 6 0 0.020573 0.000000 1.564432 3 8 0 1.023584 0.000000 2.225656 4 8 0 -1.229207 0.000000 2.047993 5 1 0 -1.153194 0.000000 3.020836 6 17 0 -0.864529 1.474957 -0.556997 7 17 0 1.666194 0.000000 -0.617918 8 17 0 -0.864529 -1.474957 -0.556997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557696 0.000000 3 O 2.443315 1.201353 0.000000 4 O 2.382921 1.340068 2.259786 0.000000 5 H 3.227223 1.870520 2.317472 0.975809 0.000000 6 Cl 1.800464 2.731184 3.672007 3.015702 3.880685 7 Cl 1.779039 2.733262 2.915281 3.935788 4.603204 8 Cl 1.800464 2.731184 3.672007 3.015702 3.880685 6 7 8 6 Cl 0.000000 7 Cl 2.929807 0.000000 8 Cl 2.949915 2.929807 0.000000 Stoichiometry C2HCl3O2 Framework group CS[SG(C2HClO2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206879 0.052225 0.000000 2 6 0 1.350721 0.034835 0.000000 3 8 0 2.035891 1.021642 0.000000 4 8 0 1.804064 -1.226221 0.000000 5 1 0 2.778455 -1.173642 0.000000 6 17 0 -0.791395 -0.798958 1.474957 7 17 0 -0.791395 1.732498 0.000000 8 17 0 -0.791395 -0.798958 -1.474957 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4822106 1.3688629 1.2452039 Standard basis: 6-31G(d) (6D, 7F) There are 79 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 79 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 119 basis functions, 272 primitive gaussians, 119 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 539.5182354489 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 119 RedAO= T EigKep= 5.37D-03 NBF= 79 40 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 79 40 Initial guess from the checkpoint file: "/scratch/webmo-13362/379180/Gau-18092.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (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') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=38489157. 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) = -1607.82812940 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 119 NBasis= 119 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 119 NOA= 40 NOB= 40 NVA= 79 NVB= 79 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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 symmetry-blocked form, NReq=38428670. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 1.32D-14 4.17D-09 XBig12= 5.66D+01 3.04D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.32D-14 4.17D-09 XBig12= 9.35D+00 7.43D-01. 24 vectors produced by pass 2 Test12= 1.32D-14 4.17D-09 XBig12= 1.60D-01 7.91D-02. 24 vectors produced by pass 3 Test12= 1.32D-14 4.17D-09 XBig12= 1.56D-03 8.50D-03. 24 vectors produced by pass 4 Test12= 1.32D-14 4.17D-09 XBig12= 5.60D-06 4.58D-04. 24 vectors produced by pass 5 Test12= 1.32D-14 4.17D-09 XBig12= 9.81D-09 2.31D-05. 10 vectors produced by pass 6 Test12= 1.32D-14 4.17D-09 XBig12= 1.39D-11 9.00D-07. 3 vectors produced by pass 7 Test12= 1.32D-14 4.17D-09 XBig12= 1.58D-14 2.88D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 157 with 24 vectors. Isotropic polarizability for W= 0.000000 55.74 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') (A') (A') (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') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.57902-101.57902-101.57610 -19.23609 -19.18344 Alpha occ. eigenvalues -- -10.39366 -10.37150 -9.49569 -9.49568 -9.49284 Alpha occ. eigenvalues -- -7.26056 -7.26055 -7.25782 -7.24935 -7.24935 Alpha occ. eigenvalues -- -7.24908 -7.24908 -7.24642 -7.24617 -1.15036 Alpha occ. eigenvalues -- -1.06201 -0.95623 -0.85190 -0.85013 -0.72902 Alpha occ. eigenvalues -- -0.62303 -0.53951 -0.52062 -0.51138 -0.47848 Alpha occ. eigenvalues -- -0.45929 -0.44239 -0.36707 -0.36688 -0.35466 Alpha occ. eigenvalues -- -0.35185 -0.33355 -0.33255 -0.31681 -0.30761 Alpha virt. eigenvalues -- -0.05955 -0.05212 -0.00892 0.03740 0.04896 Alpha virt. eigenvalues -- 0.14118 0.25104 0.27226 0.29581 0.34521 Alpha virt. eigenvalues -- 0.36048 0.39650 0.39750 0.41250 0.42249 Alpha virt. eigenvalues -- 0.45337 0.46827 0.48847 0.49262 0.50120 Alpha virt. eigenvalues -- 0.52258 0.54615 0.57212 0.58922 0.59909 Alpha virt. eigenvalues -- 0.64016 0.72646 0.75058 0.79047 0.80973 Alpha virt. eigenvalues -- 0.83184 0.83888 0.84608 0.84664 0.85331 Alpha virt. eigenvalues -- 0.87736 0.88823 0.90653 0.90890 0.94976 Alpha virt. eigenvalues -- 1.00624 1.01297 1.01678 1.05849 1.09409 Alpha virt. eigenvalues -- 1.09630 1.13613 1.20164 1.28708 1.37272 Alpha virt. eigenvalues -- 1.39299 1.47257 1.53155 1.62688 1.66927 Alpha virt. eigenvalues -- 1.69315 1.76003 1.77505 1.79339 1.90321 Alpha virt. eigenvalues -- 1.92851 1.99433 2.06450 2.08236 2.29630 Alpha virt. eigenvalues -- 2.35979 2.43692 2.62290 2.69037 2.76515 Alpha virt. eigenvalues -- 2.92337 3.04171 3.77936 3.94986 4.15858 Alpha virt. eigenvalues -- 4.25586 4.26244 4.28061 4.40315 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.695840 0.188401 -0.080032 -0.107965 0.010100 0.209329 2 C 0.188401 4.458538 0.589424 0.291581 -0.008420 -0.046953 3 O -0.080032 0.589424 7.955831 -0.080590 0.006683 0.001313 4 O -0.107965 0.291581 -0.080590 8.187237 0.227932 0.002797 5 H 0.010100 -0.008420 0.006683 0.227932 0.333228 -0.000826 6 Cl 0.209329 -0.046953 0.001313 0.002797 -0.000826 16.907974 7 Cl 0.234754 -0.049279 0.002455 0.002978 -0.000260 -0.070122 8 Cl 0.209329 -0.046953 0.001313 0.002797 -0.000826 -0.070832 7 8 1 C 0.234754 0.209329 2 C -0.049279 -0.046953 3 O 0.002455 0.001313 4 O 0.002978 0.002797 5 H -0.000260 -0.000826 6 Cl -0.070122 -0.070832 7 Cl 16.857370 -0.070122 8 Cl -0.070122 16.907974 Mulliken charges: 1 1 C -0.359755 2 C 0.623661 3 O -0.396395 4 O -0.526767 5 H 0.432388 6 Cl 0.067321 7 Cl 0.092226 8 Cl 0.067321 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.359755 2 C 0.623661 3 O -0.396395 4 O -0.094378 6 Cl 0.067321 7 Cl 0.092226 8 Cl 0.067321 APT charges: 1 1 C 0.997121 2 C 0.977910 3 O -0.634099 4 O -0.653065 5 H 0.305054 6 Cl -0.346186 7 Cl -0.300548 8 Cl -0.346186 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.997121 2 C 0.977910 3 O -0.634099 4 O -0.348011 6 Cl -0.346186 7 Cl -0.300548 8 Cl -0.346186 Electronic spatial extent (au): = 1123.9115 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3800 Y= -1.3625 Z= 0.0000 Tot= 1.9393 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.1450 YY= -61.1656 ZZ= -58.5157 XY= -5.4950 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7971 YY= -3.2235 ZZ= -0.5736 XY= -5.4950 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.0427 YYY= 2.5248 ZZZ= 0.0000 XYY= -2.2503 XXY= -17.9903 XXZ= 0.0000 XZZ= 0.8449 YZZ= -3.6695 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.5987 YYYY= -446.5454 ZZZZ= -364.7228 XXXY= -43.4269 XXXZ= 0.0000 YYYX= -2.8386 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -154.3715 XXZZ= -144.5366 YYZZ= -135.5428 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 10.6075 N-N= 5.395182354489D+02 E-N=-4.892266026689D+03 KE= 1.601680520810D+03 Symmetry A' KE= 1.086755848068D+03 Symmetry A" KE= 5.149246727421D+02 Exact polarizability: 51.814 0.252 61.964 0.000 0.000 53.444 Approx polarizability: 70.785 6.049 103.033 0.000 0.000 82.263 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -15.1206 -10.8073 -0.0033 0.0023 0.0023 5.1887 Low frequencies --- 36.9858 185.4001 190.5067 Diagonal vibrational polarizability: 8.6456573 13.2151658 45.9998537 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 -- 36.9696 185.4001 190.5063 Red. masses -- 15.3138 12.8139 16.6819 Frc consts -- 0.0123 0.2595 0.3567 IR Inten -- 1.4402 0.0789 1.0858 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 -0.13 0.01 -0.08 0.00 2 6 0.00 0.00 0.05 0.00 0.00 0.09 0.05 0.10 0.00 3 8 0.00 0.00 0.70 0.00 0.00 0.23 -0.18 0.26 0.00 4 8 0.00 0.00 -0.57 0.00 0.00 0.41 0.36 0.23 0.00 5 1 0.00 0.00 -0.35 0.00 0.00 0.71 0.35 0.49 0.00 6 17 0.07 0.10 0.05 0.30 -0.10 -0.07 -0.24 -0.14 -0.14 7 17 0.00 0.00 -0.15 0.00 0.00 -0.16 0.36 0.04 0.00 8 17 -0.07 -0.10 0.05 -0.30 0.10 -0.07 -0.24 -0.14 0.14 4 5 6 A' A" A' Frequencies -- 270.6638 280.5543 291.3317 Red. masses -- 19.4225 21.6420 17.5973 Frc consts -- 0.8383 1.0036 0.8800 IR Inten -- 0.4143 0.3235 0.0733 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.26 0.00 0.00 0.00 -0.30 0.21 0.03 0.00 2 6 0.02 -0.16 0.00 0.00 0.00 -0.11 0.38 -0.01 0.00 3 8 -0.26 0.03 0.00 0.00 0.00 0.13 0.53 -0.11 0.00 4 8 0.41 -0.02 0.00 0.00 0.00 0.14 0.37 -0.03 0.00 5 1 0.39 0.33 0.00 0.00 0.00 0.55 0.37 0.00 0.00 6 17 -0.08 0.23 0.30 0.08 0.36 -0.22 -0.17 0.10 -0.17 7 17 0.07 -0.32 0.00 0.00 0.00 0.44 -0.29 -0.13 0.00 8 17 -0.08 0.23 -0.30 -0.08 -0.36 -0.22 -0.17 0.10 0.17 7 8 9 A' A' A" Frequencies -- 414.9213 428.3646 561.7468 Red. masses -- 13.2613 26.0113 1.4018 Frc consts -- 1.3451 2.8122 0.2606 IR Inten -- 0.5282 1.8347 21.4204 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.00 -0.10 0.06 0.00 0.00 0.00 -0.08 2 6 0.08 0.35 0.00 0.17 0.11 0.00 0.00 0.00 -0.13 3 8 0.34 0.20 0.00 0.47 -0.07 0.00 0.00 0.00 0.01 4 8 -0.45 0.23 0.00 0.17 0.13 0.00 0.00 0.00 -0.04 5 1 -0.42 -0.37 0.00 0.17 0.21 0.00 0.00 0.00 0.99 6 17 -0.06 -0.01 0.06 -0.12 -0.23 0.40 -0.02 -0.02 0.03 7 17 0.14 -0.31 0.00 -0.08 0.37 0.00 0.00 0.00 0.00 8 17 -0.06 -0.01 -0.06 -0.12 -0.23 -0.40 0.02 0.02 0.03 10 11 12 A' A" A" Frequencies -- 651.8290 689.0693 823.1329 Red. masses -- 4.3219 3.8616 11.5520 Frc consts -- 1.0819 1.0803 4.6115 IR Inten -- 100.2578 247.2814 40.9778 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.03 0.00 0.00 0.00 0.36 0.00 0.00 -0.63 2 6 0.26 -0.01 0.00 0.00 0.00 0.26 0.00 0.00 0.69 3 8 -0.12 0.25 0.00 0.00 0.00 -0.09 0.00 0.00 -0.18 4 8 -0.06 -0.21 0.00 0.00 0.00 -0.13 0.00 0.00 -0.15 5 1 -0.03 -0.87 0.00 0.00 0.00 0.88 0.00 0.00 0.27 6 17 -0.02 -0.01 0.02 0.03 0.03 -0.06 0.00 -0.02 0.05 7 17 -0.03 0.05 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 8 17 -0.02 -0.01 -0.02 -0.03 -0.03 -0.06 0.00 0.02 0.05 13 14 15 A' A' A' Frequencies -- 826.1636 938.9038 1188.4722 Red. masses -- 12.0300 9.0703 2.7015 Frc consts -- 4.8378 4.7110 2.2482 IR Inten -- 189.1689 11.5833 197.5836 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.92 0.00 0.72 -0.13 0.00 0.07 -0.05 0.00 2 6 -0.04 -0.09 0.00 -0.13 -0.09 0.00 -0.15 0.15 0.00 3 8 -0.12 -0.04 0.00 -0.10 -0.18 0.00 0.07 0.10 0.00 4 8 0.08 -0.10 0.00 -0.12 0.24 0.00 0.00 -0.24 0.00 5 1 0.07 0.24 0.00 -0.14 0.55 0.00 -0.03 0.93 0.00 6 17 -0.02 -0.05 0.04 -0.03 -0.01 0.02 0.00 0.00 0.00 7 17 0.02 -0.12 0.00 -0.04 0.05 0.00 0.00 0.00 0.00 8 17 -0.02 -0.05 -0.04 -0.03 -0.01 -0.02 0.00 0.00 0.00 16 17 18 A' A' A' Frequencies -- 1380.9175 1872.9779 3695.1978 Red. masses -- 2.2672 11.5184 1.0644 Frc consts -- 2.5473 23.8071 8.5628 IR Inten -- 45.4404 232.6839 89.0975 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 2 6 0.24 -0.18 0.00 0.43 0.65 0.00 0.00 0.00 0.00 3 8 -0.02 0.04 0.00 -0.29 -0.41 0.00 0.00 0.00 0.00 4 8 -0.11 0.03 0.00 -0.01 -0.08 0.00 -0.06 0.00 0.00 5 1 -0.12 0.94 0.00 -0.02 0.37 0.00 1.00 0.03 0.00 6 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 17 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 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 161.90421 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1217.601061 1318.423645 1449.353951 X 0.946113 0.323837 0.000000 Y -0.323837 0.946113 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07113 0.06569 0.05976 Rotational constants (GHZ): 1.48221 1.36886 1.24520 Zero-point vibrational energy 88087.8 (Joules/Mol) 21.05348 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 53.19 266.75 274.10 389.42 403.65 (Kelvin) 419.16 596.98 616.32 808.23 937.84 991.42 1184.30 1188.66 1350.87 1709.94 1986.83 2694.79 5316.56 Zero-point correction= 0.033551 (Hartree/Particle) Thermal correction to Energy= 0.040967 Thermal correction to Enthalpy= 0.041911 Thermal correction to Gibbs Free Energy= -0.000104 Sum of electronic and zero-point Energies= -1607.794579 Sum of electronic and thermal Energies= -1607.787162 Sum of electronic and thermal Enthalpies= -1607.786218 Sum of electronic and thermal Free Energies= -1607.828234 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 25.707 24.534 88.430 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.154 Rotational 0.889 2.981 29.233 Vibrational 23.930 18.572 18.043 Vibration 1 0.594 1.982 5.415 Vibration 2 0.631 1.860 2.273 Vibration 3 0.634 1.853 2.223 Vibration 4 0.674 1.727 1.592 Vibration 5 0.680 1.710 1.530 Vibration 6 0.687 1.690 1.466 Vibration 7 0.778 1.438 0.909 Vibration 8 0.790 1.408 0.864 Vibration 9 0.917 1.114 0.520 Q Log10(Q) Ln(Q) Total Bot 0.111699D+01 0.048051 0.110641 Total V=0 0.302231D+16 15.480339 35.644797 Vib (Bot) 0.252636D-13 -13.597505 -31.309413 Vib (Bot) 1 0.559785D+01 0.748021 1.722382 Vib (Bot) 2 0.108129D+01 0.033943 0.078156 Vib (Bot) 3 0.105038D+01 0.021345 0.049150 Vib (Bot) 4 0.713786D+00 -0.146432 -0.337172 Vib (Bot) 5 0.685092D+00 -0.164251 -0.378202 Vib (Bot) 6 0.655934D+00 -0.183140 -0.421696 Vib (Bot) 7 0.424824D+00 -0.371791 -0.856080 Vib (Bot) 8 0.407272D+00 -0.390116 -0.898274 Vib (Bot) 9 0.276206D+00 -0.558767 -1.286608 Vib (V=0) 0.683570D+02 1.834783 4.224743 Vib (V=0) 1 0.612013D+01 0.786761 1.811584 Vib (V=0) 2 0.169130D+01 0.228220 0.525496 Vib (V=0) 3 0.166331D+01 0.220973 0.508810 Vib (V=0) 4 0.137149D+01 0.137192 0.315896 Vib (V=0) 5 0.134815D+01 0.129737 0.298730 Vib (V=0) 6 0.132477D+01 0.122141 0.281240 Vib (V=0) 7 0.115611D+01 0.062998 0.145058 Vib (V=0) 8 0.114488D+01 0.058760 0.135300 Vib (V=0) 9 0.107122D+01 0.029878 0.068796 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.809734D+08 7.908342 18.209631 Rotational 0.546026D+06 5.737214 13.210423 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000216478 0.000000000 0.000035486 2 6 -0.000254021 0.000000000 -0.000150598 3 8 0.000156422 0.000000000 0.000073878 4 8 0.000055093 0.000000000 -0.000003934 5 1 -0.000001082 0.000000000 0.000028161 6 17 -0.000033180 0.000039666 -0.000007672 7 17 -0.000106530 0.000000000 0.000032351 8 17 -0.000033180 -0.000039666 -0.000007672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254021 RMS 0.000088261 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000170235 RMS 0.000048850 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 --- 0.00116 0.01928 0.05308 0.08395 0.09729 Eigenvalues --- 0.15024 0.17834 0.18739 0.18992 0.22785 Eigenvalues --- 0.23120 0.23569 0.29445 0.30678 0.38765 Eigenvalues --- 0.44496 0.49848 0.92820 Angle between quadratic step and forces= 38.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017340 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.09D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94362 -0.00005 0.00000 -0.00032 -0.00032 2.94330 R2 3.40238 0.00005 0.00000 0.00045 0.00045 3.40283 R3 3.36190 -0.00011 0.00000 -0.00084 -0.00084 3.36106 R4 3.40238 0.00005 0.00000 0.00045 0.00045 3.40283 R5 2.27023 0.00017 0.00000 0.00025 0.00025 2.27048 R6 2.53236 -0.00004 0.00000 -0.00018 -0.00018 2.53218 R7 1.84401 0.00003 0.00000 0.00005 0.00005 1.84406 A1 1.89584 -0.00002 0.00000 -0.00017 -0.00017 1.89567 A2 1.91674 0.00001 0.00000 0.00030 0.00030 1.91704 A3 1.89584 -0.00002 0.00000 -0.00017 -0.00017 1.89567 A4 1.91755 0.00001 0.00000 0.00011 0.00011 1.91766 A5 1.92006 0.00000 0.00000 -0.00019 -0.00019 1.91987 A6 1.91755 0.00001 0.00000 0.00011 0.00011 1.91766 A7 2.16654 -0.00006 0.00000 -0.00034 -0.00034 2.16620 A8 1.92707 0.00007 0.00000 0.00042 0.00042 1.92749 A9 2.18957 -0.00001 0.00000 -0.00008 -0.00008 2.18950 A10 1.86200 0.00001 0.00000 0.00004 0.00004 1.86204 D1 -2.09749 -0.00001 0.00000 -0.00021 -0.00021 -2.09770 D2 1.04411 -0.00001 0.00000 -0.00021 -0.00021 1.04390 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.09749 0.00001 0.00000 0.00021 0.00021 2.09770 D6 -1.04411 0.00001 0.00000 0.00021 0.00021 -1.04390 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000537 0.001800 YES RMS Displacement 0.000173 0.001200 YES Predicted change in Energy=-1.348732D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5577 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.8005 -DE/DX = 0.0 ! ! R3 R(1,7) 1.779 -DE/DX = -0.0001 ! ! R4 R(1,8) 1.8005 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2014 -DE/DX = 0.0002 ! ! R6 R(2,4) 1.3401 -DE/DX = 0.0 ! ! R7 R(4,5) 0.9758 -DE/DX = 0.0 ! ! A1 A(2,1,6) 108.6236 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.8209 -DE/DX = 0.0 ! ! A3 A(2,1,8) 108.6236 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.8675 -DE/DX = 0.0 ! ! A5 A(6,1,8) 110.0115 -DE/DX = 0.0 ! ! A6 A(7,1,8) 109.8675 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.1338 -DE/DX = -0.0001 ! ! A8 A(1,2,4) 110.4129 -DE/DX = 0.0001 ! ! A9 A(3,2,4) 125.4533 -DE/DX = 0.0 ! ! A10 A(2,4,5) 106.6846 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -120.177 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 59.823 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) 180.0 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 120.177 -DE/DX = 0.0 ! ! D6 D(8,1,2,4) -59.823 -DE/DX = 0.0 ! ! D7 D(1,2,4,5) 180.0 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 06:53:47 2019.