Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379179/Gau-16402.inp" -scrdir="/scratch/webmo-13362/379179/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 16403. 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: 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 dichloroacetic acid C1 ----------------------------- 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 H 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 1.53427 B2 1.20878 B3 1.34468 B4 0.97132 B5 1.11373 B6 1.80039 B7 1.80105 A1 127.29928 A2 112.74225 A3 102.92584 A4 106.63148 A5 113.14637 A6 113.84857 D1 175.55752 D2 -175.4042 D3 -97.82634 D4 17.7434 D5 145.99318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5343 estimate D2E/DX2 ! ! R2 R(1,6) 1.1137 estimate D2E/DX2 ! ! R3 R(1,7) 1.8004 estimate D2E/DX2 ! ! R4 R(1,8) 1.801 estimate D2E/DX2 ! ! R5 R(2,3) 1.2088 estimate D2E/DX2 ! ! R6 R(2,4) 1.3447 estimate D2E/DX2 ! ! R7 R(4,5) 0.9713 estimate D2E/DX2 ! ! A1 A(2,1,6) 106.6315 estimate D2E/DX2 ! ! A2 A(2,1,7) 113.1464 estimate D2E/DX2 ! ! A3 A(2,1,8) 113.8486 estimate D2E/DX2 ! ! A4 A(6,1,7) 105.5309 estimate D2E/DX2 ! ! A5 A(6,1,8) 105.7193 estimate D2E/DX2 ! ! A6 A(7,1,8) 111.2059 estimate D2E/DX2 ! ! A7 A(1,2,3) 127.2993 estimate D2E/DX2 ! ! A8 A(1,2,4) 112.7422 estimate D2E/DX2 ! ! A9 A(3,2,4) 119.8128 estimate D2E/DX2 ! ! A10 A(2,4,5) 102.9258 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -97.8263 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 77.7312 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 17.7434 estimate D2E/DX2 ! ! D4 D(7,1,2,4) -166.6991 estimate D2E/DX2 ! ! D5 D(8,1,2,3) 145.9932 estimate D2E/DX2 ! ! D6 D(8,1,2,4) -38.4493 estimate D2E/DX2 ! ! D7 D(1,2,4,5) -175.4042 estimate D2E/DX2 ! ! D8 D(3,2,4,5) 0.5235 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 1.534273 3 8 0 0.961558 0.000000 2.266765 4 8 0 -1.236405 0.096058 2.054106 5 1 0 -1.066598 0.158950 3.008403 6 1 0 -0.145313 1.057197 -0.318766 7 17 0 1.576716 -0.504510 -0.707700 8 17 0 -1.365540 -0.921305 -0.728202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534273 0.000000 3 O 2.462279 1.208775 0.000000 4 O 2.399433 1.344675 2.210315 0.000000 5 H 3.195838 1.826459 2.165342 0.971325 0.000000 6 H 1.113729 2.138349 3.004630 2.782947 3.567304 7 Cl 1.800389 2.786935 3.079024 3.987719 4.608330 8 Cl 1.801049 2.798624 3.903077 2.965289 3.901093 6 7 8 6 H 0.000000 7 Cl 2.357028 0.000000 8 Cl 2.360309 2.971701 0.000000 Stoichiometry C2H2Cl2O2 Framework group C1[X(C2H2Cl2O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.243953 0.032252 0.423188 2 6 0 -1.189836 -0.346067 0.029337 3 8 0 -1.606970 -1.445879 -0.249145 4 8 0 -2.040780 0.692385 0.104596 5 1 0 -2.899332 0.284731 -0.095851 6 1 0 0.266526 0.081366 1.535605 7 17 0 1.455848 -1.220132 -0.028748 8 17 0 0.749453 1.663941 -0.147635 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5524094 2.1576030 1.2053769 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 224 primitive gaussians, 102 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 351.0862688933 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 102 RedAO= T EigKep= 3.98D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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 canonical form, NReq=14774367. 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) = -1148.24579341 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0042 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.56878-101.56690 -19.22485 -19.17251 -10.36168 Alpha occ. eigenvalues -- -10.34245 -9.48521 -9.48315 -7.25000 -7.24799 Alpha occ. eigenvalues -- -7.23891 -7.23872 -7.23689 -7.23663 -1.14427 Alpha occ. eigenvalues -- -1.04449 -0.91838 -0.83744 -0.73624 -0.62449 Alpha occ. eigenvalues -- -0.53718 -0.51149 -0.50533 -0.45417 -0.44820 Alpha occ. eigenvalues -- -0.43317 -0.35011 -0.34594 -0.33673 -0.32722 Alpha occ. eigenvalues -- -0.31817 -0.29947 Alpha virt. eigenvalues -- -0.05289 -0.00560 0.00929 0.06591 0.09320 Alpha virt. eigenvalues -- 0.16795 0.27521 0.28472 0.32574 0.37998 Alpha virt. eigenvalues -- 0.40657 0.42118 0.44067 0.44839 0.46941 Alpha virt. eigenvalues -- 0.50206 0.51673 0.53642 0.56777 0.60254 Alpha virt. eigenvalues -- 0.61222 0.65058 0.74440 0.76865 0.78783 Alpha virt. eigenvalues -- 0.81710 0.84830 0.85335 0.85815 0.87903 Alpha virt. eigenvalues -- 0.89508 0.90643 0.94059 0.94665 0.99142 Alpha virt. eigenvalues -- 1.02298 1.03302 1.07116 1.07824 1.12748 Alpha virt. eigenvalues -- 1.19066 1.36973 1.38198 1.43202 1.51887 Alpha virt. eigenvalues -- 1.60214 1.67050 1.69766 1.77094 1.79046 Alpha virt. eigenvalues -- 1.80816 1.90111 1.94397 2.01460 2.04418 Alpha virt. eigenvalues -- 2.11280 2.30058 2.39226 2.44409 2.60005 Alpha virt. eigenvalues -- 2.66177 2.75885 2.93260 3.03560 3.77555 Alpha virt. eigenvalues -- 3.97638 4.10999 4.26412 4.27192 4.40974 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.539379 0.211871 -0.070540 -0.092479 0.010472 0.354714 2 C 0.211871 4.424563 0.584201 0.296484 -0.011139 -0.033053 3 O -0.070540 0.584201 7.985518 -0.097128 0.013697 -0.000261 4 O -0.092479 0.296484 -0.097128 8.195501 0.224897 0.000951 5 H 0.010472 -0.011139 0.013697 0.224897 0.338368 -0.000412 6 H 0.354714 -0.033053 -0.000261 0.000951 -0.000412 0.508169 7 Cl 0.232810 -0.042915 0.003908 0.002417 -0.000256 -0.045924 8 Cl 0.219009 -0.043113 0.001674 0.003899 -0.000524 -0.047123 7 8 1 C 0.232810 0.219009 2 C -0.042915 -0.043113 3 O 0.003908 0.001674 4 O 0.002417 0.003899 5 H -0.000256 -0.000524 6 H -0.045924 -0.047123 7 Cl 16.880833 -0.063679 8 Cl -0.063679 16.902750 Mulliken charges: 1 1 C -0.405237 2 C 0.613102 3 O -0.421069 4 O -0.534542 5 H 0.424897 6 H 0.262938 7 Cl 0.032805 8 Cl 0.027106 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.142299 2 C 0.613102 3 O -0.421069 4 O -0.109645 7 Cl 0.032805 8 Cl 0.027106 Electronic spatial extent (au): = 872.5404 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4351 Y= 0.9104 Z= 1.2311 Tot= 2.0985 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4463 YY= -52.9268 ZZ= -45.2968 XY= -1.9991 XZ= 0.2026 YZ= -0.9731 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4436 YY= -6.0368 ZZ= 1.5932 XY= -1.9991 XZ= 0.2026 YZ= -0.9731 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -33.1099 YYY= 5.6389 ZZZ= 2.2926 XYY= 8.0090 XXY= 2.7332 XXZ= -2.4794 XZZ= -2.5404 YZZ= -0.2455 YYZ= -1.3455 XYZ= 2.0878 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.5002 YYYY= -445.0645 ZZZZ= -59.0834 XXXY= -17.4653 XXXZ= 2.9403 YYYX= -6.1128 YYYZ= -4.3417 ZZZX= 1.6041 ZZZY= 0.8925 XXYY= -170.5974 XXZZ= -99.6401 YYZZ= -86.6333 XXYZ= -2.1665 YYXZ= -4.8674 ZZXY= 0.9592 N-N= 3.510862688933D+02 E-N=-3.423417671777D+03 KE= 1.143420337015D+03 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 0.000869739 0.016100275 -0.010883748 2 6 0.001648667 -0.003539524 0.017578416 3 8 0.008357053 -0.001330883 -0.014466591 4 8 -0.006024974 0.000537763 -0.012986399 5 1 -0.003031627 0.000211029 0.005713916 6 1 0.000993744 -0.012931931 0.004055003 7 17 -0.004973045 0.000692845 0.007159435 8 17 0.002160444 0.000260427 0.003829968 ------------------------------------------------------------------- Cartesian Forces: Max 0.017578416 RMS 0.007935234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023693139 RMS 0.007609178 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 --- 0.00313 0.00793 0.02424 0.07818 0.07893 Eigenvalues --- 0.16000 0.16000 0.23835 0.24460 0.24959 Eigenvalues --- 0.25000 0.26034 0.26086 0.29032 0.32208 Eigenvalues --- 0.53107 0.56170 1.00535 RFO step: Lambda=-5.88182579D-03 EMin= 3.12576788D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05892487 RMS(Int)= 0.00198848 Iteration 2 RMS(Cart)= 0.00191942 RMS(Int)= 0.00051283 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00051283 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89936 -0.00416 0.00000 -0.01406 -0.01406 2.88530 R2 2.10464 -0.01357 0.00000 -0.04137 -0.04137 2.06327 R3 3.40224 -0.00736 0.00000 -0.02759 -0.02759 3.37465 R4 3.40349 -0.00332 0.00000 -0.01247 -0.01247 3.39102 R5 2.28425 -0.00212 0.00000 -0.00210 -0.00210 2.28216 R6 2.54107 0.00558 0.00000 0.00983 0.00983 2.55090 R7 1.83554 0.00509 0.00000 0.00948 0.00948 1.84502 A1 1.86107 0.00312 0.00000 0.02526 0.02551 1.88658 A2 1.97478 -0.01007 0.00000 -0.04888 -0.04967 1.92511 A3 1.98703 -0.00432 0.00000 -0.02504 -0.02591 1.96112 A4 1.84186 0.00429 0.00000 0.02990 0.03029 1.87215 A5 1.84515 0.00249 0.00000 0.02342 0.02356 1.86871 A6 1.94091 0.00604 0.00000 0.00684 0.00518 1.94609 A7 2.22179 -0.01414 0.00000 -0.05527 -0.05527 2.16653 A8 1.96772 -0.00960 0.00000 -0.03739 -0.03738 1.93034 A9 2.09113 0.02369 0.00000 0.09282 0.09282 2.18395 A10 1.79639 0.00730 0.00000 0.04403 0.04403 1.84043 D1 -1.70739 -0.00026 0.00000 -0.03993 -0.03982 -1.74721 D2 1.35667 0.00020 0.00000 -0.03310 -0.03299 1.32367 D3 0.30968 0.00147 0.00000 -0.01428 -0.01507 0.29461 D4 -2.90945 0.00193 0.00000 -0.00745 -0.00825 -2.91770 D5 2.54806 -0.00293 0.00000 -0.07097 -0.07028 2.47778 D6 -0.67107 -0.00247 0.00000 -0.06414 -0.06346 -0.73453 D7 -3.06138 0.00034 0.00000 -0.01008 -0.01009 -3.07147 D8 0.00914 -0.00097 0.00000 -0.01060 -0.01059 -0.00145 Item Value Threshold Converged? Maximum Force 0.023693 0.000450 NO RMS Force 0.007609 0.000300 NO Maximum Displacement 0.141113 0.001800 NO RMS Displacement 0.059245 0.001200 NO Predicted change in Energy=-3.027419D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007269 0.029595 0.003972 2 6 0 0.015662 -0.001370 1.530319 3 8 0 1.024851 -0.046670 2.192091 4 8 0 -1.233980 0.118002 2.026615 5 1 0 -1.126271 0.155032 2.996292 6 1 0 -0.161819 1.063241 -0.311930 7 17 0 1.569630 -0.494417 -0.650120 8 17 0 -1.356388 -0.937023 -0.678360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526833 0.000000 3 O 2.420528 1.207666 0.000000 4 O 2.367218 1.349876 2.270863 0.000000 5 H 3.197168 1.864819 2.305374 0.976343 0.000000 6 H 1.091835 2.135129 2.984997 2.740766 3.563614 7 Cl 1.785787 2.722540 2.928383 3.924308 4.581047 8 Cl 1.794450 2.763373 3.834387 2.906020 3.840392 6 7 8 6 H 0.000000 7 Cl 2.353420 0.000000 8 Cl 2.358458 2.959439 0.000000 Stoichiometry C2H2Cl2O2 Framework group C1[X(C2H2Cl2O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.237351 0.061293 0.459334 2 6 0 -1.143024 -0.427922 0.027532 3 8 0 -1.391214 -1.568219 -0.283245 4 8 0 -2.051842 0.565075 0.128394 5 1 0 -2.909023 0.157317 -0.100123 6 1 0 0.249666 0.122711 1.549370 7 17 0 1.490253 -1.117764 -0.019309 8 17 0 0.606091 1.702758 -0.164904 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5362788 2.2863766 1.2466648 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 224 primitive gaussians, 102 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 354.5706179469 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 102 RedAO= T EigKep= 3.87D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/379179/Gau-16403.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999332 0.001380 0.001170 -0.036512 Ang= 4.19 deg. 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 canonical form, NReq=14774367. 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) = -1148.24831159 A.U. after 14 cycles NFock= 14 Conv=0.32D-08 -V/T= 2.0042 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 0.002587769 -0.000645224 -0.005070783 2 6 0.002496586 0.000164586 0.006851008 3 8 -0.007867965 -0.000054090 -0.001178099 4 8 0.006313593 0.000542772 0.001892294 5 1 -0.001520355 -0.000065575 0.000590187 6 1 -0.000794651 -0.000769098 -0.000924747 7 17 -0.000329374 0.000936299 -0.001110361 8 17 -0.000885603 -0.000109670 -0.001049500 ------------------------------------------------------------------- Cartesian Forces: Max 0.007867965 RMS 0.002900522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008127814 RMS 0.002810696 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= -2.52D-03 DEPred=-3.03D-03 R= 8.32D-01 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 5.0454D-01 5.6495D-01 Trust test= 8.32D-01 RLast= 1.88D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00307 0.00868 0.02421 0.07818 0.08873 Eigenvalues --- 0.15117 0.16035 0.23733 0.24431 0.24936 Eigenvalues --- 0.25368 0.26002 0.26256 0.31426 0.35516 Eigenvalues --- 0.52992 0.57117 1.01192 RFO step: Lambda=-7.09515731D-04 EMin= 3.06826713D-03 Quartic linear search produced a step of -0.13019. Iteration 1 RMS(Cart)= 0.07154794 RMS(Int)= 0.00233769 Iteration 2 RMS(Cart)= 0.00267516 RMS(Int)= 0.00006002 Iteration 3 RMS(Cart)= 0.00000358 RMS(Int)= 0.00005997 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88530 0.00813 0.00183 0.02108 0.02291 2.90820 R2 2.06327 -0.00035 0.00539 -0.01014 -0.00475 2.05852 R3 3.37465 -0.00015 0.00359 -0.00667 -0.00308 3.37157 R4 3.39102 0.00112 0.00162 0.00094 0.00256 3.39358 R5 2.28216 -0.00722 0.00027 -0.00668 -0.00641 2.27575 R6 2.55090 -0.00347 -0.00128 -0.00318 -0.00446 2.54644 R7 1.84502 0.00041 -0.00123 0.00276 0.00153 1.84655 A1 1.88658 0.00055 -0.00332 0.00693 0.00357 1.89015 A2 1.92511 0.00282 0.00647 0.00164 0.00818 1.93329 A3 1.96112 0.00089 0.00337 -0.00118 0.00229 1.96341 A4 1.87215 -0.00165 -0.00394 -0.00143 -0.00544 1.86671 A5 1.86871 -0.00171 -0.00307 -0.00793 -0.01101 1.85769 A6 1.94609 -0.00113 -0.00067 0.00185 0.00135 1.94744 A7 2.16653 0.00264 0.00719 -0.00346 0.00370 2.17023 A8 1.93034 0.00236 0.00487 -0.00051 0.00432 1.93466 A9 2.18395 -0.00500 -0.01208 0.00309 -0.00902 2.17493 A10 1.84043 0.00291 -0.00573 0.02563 0.01989 1.86032 D1 -1.74721 -0.00073 0.00518 -0.12563 -0.12045 -1.86766 D2 1.32367 -0.00098 0.00430 -0.13870 -0.13444 1.18924 D3 0.29461 -0.00083 0.00196 -0.12240 -0.12033 0.17428 D4 -2.91770 -0.00108 0.00107 -0.13547 -0.13432 -3.05201 D5 2.47778 0.00049 0.00915 -0.11960 -0.11051 2.36726 D6 -0.73453 0.00025 0.00826 -0.13267 -0.12450 -0.85903 D7 -3.07147 -0.00025 0.00131 -0.00238 -0.00111 -3.07259 D8 -0.00145 -0.00012 0.00138 -0.01594 -0.01452 -0.01597 Item Value Threshold Converged? Maximum Force 0.008128 0.000450 NO RMS Force 0.002811 0.000300 NO Maximum Displacement 0.205234 0.001800 NO RMS Displacement 0.071595 0.001200 NO Predicted change in Energy=-4.327634D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008970 0.020660 -0.000897 2 6 0 0.011141 -0.028452 1.537143 3 8 0 1.008629 -0.155275 2.199873 4 8 0 -1.218850 0.194809 2.040210 5 1 0 -1.123407 0.213548 3.012509 6 1 0 -0.209206 1.046518 -0.307723 7 17 0 1.585553 -0.420377 -0.668881 8 17 0 -1.320473 -0.985041 -0.703353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538956 0.000000 3 O 2.431019 1.204274 0.000000 4 O 2.379129 1.347516 2.260467 0.000000 5 H 3.218663 1.876824 2.311274 0.977152 0.000000 6 H 1.089321 2.146542 3.035698 2.693989 3.543098 7 Cl 1.784158 2.738416 2.938175 3.947443 4.614430 8 Cl 1.795805 2.776343 3.813391 2.988229 3.909358 6 7 8 6 H 0.000000 7 Cl 2.345927 0.000000 8 Cl 2.349185 2.960578 0.000000 Stoichiometry C2H2Cl2O2 Framework group C1[X(C2H2Cl2O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.238019 0.064978 0.448918 2 6 0 -1.164988 -0.388527 0.008136 3 8 0 -1.427756 -1.494331 -0.389894 4 8 0 -2.073613 0.582145 0.227217 5 1 0 -2.944158 0.208632 -0.012499 6 1 0 0.242930 0.155228 1.534483 7 17 0 1.462099 -1.161252 0.023231 8 17 0 0.671666 1.683306 -0.197519 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5431960 2.2272789 1.2423083 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 224 primitive gaussians, 102 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 353.4943046920 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 102 RedAO= T EigKep= 3.94D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/379179/Gau-16403.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 -0.000552 0.001248 0.013849 Ang= -1.59 deg. 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 canonical form, NReq=14774367. 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) = -1148.24881370 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0042 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 0.001468535 -0.000216544 -0.001123951 2 6 0.001888343 0.002055900 0.002606466 3 8 -0.002216103 -0.001396015 0.000147430 4 8 0.001001166 -0.000305209 -0.001261080 5 1 0.000321961 -0.000423242 -0.001134193 6 1 -0.001014523 0.000776254 -0.000190326 7 17 -0.000474608 0.000242140 0.000150197 8 17 -0.000974771 -0.000733284 0.000805457 ------------------------------------------------------------------- Cartesian Forces: Max 0.002606466 RMS 0.001177936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003233794 RMS 0.001405819 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.02D-04 DEPred=-4.33D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 8.4853D-01 9.2174D-01 Trust test= 1.16D+00 RLast= 3.07D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00134 0.01152 0.02399 0.07651 0.08832 Eigenvalues --- 0.15465 0.16024 0.23244 0.24291 0.24595 Eigenvalues --- 0.25955 0.26207 0.27269 0.32719 0.43773 Eigenvalues --- 0.54286 0.55991 1.00130 RFO step: Lambda=-9.47820850D-04 EMin= 1.34098862D-03 Quartic linear search produced a step of 0.37110. Iteration 1 RMS(Cart)= 0.09383548 RMS(Int)= 0.02989356 Iteration 2 RMS(Cart)= 0.02356992 RMS(Int)= 0.00115204 Iteration 3 RMS(Cart)= 0.00065877 RMS(Int)= 0.00094306 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00094306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90820 0.00037 0.00850 0.01940 0.02790 2.93611 R2 2.05852 0.00097 -0.00176 -0.00575 -0.00752 2.05100 R3 3.37157 -0.00054 -0.00114 -0.00858 -0.00972 3.36185 R4 3.39358 0.00080 0.00095 0.00429 0.00524 3.39882 R5 2.27575 -0.00161 -0.00238 -0.00769 -0.01007 2.26568 R6 2.54644 -0.00221 -0.00165 -0.00727 -0.00892 2.53751 R7 1.84655 -0.00111 0.00057 0.00002 0.00059 1.84714 A1 1.89015 0.00032 0.00132 0.00840 0.00966 1.89981 A2 1.93329 0.00095 0.00304 0.00610 0.00909 1.94238 A3 1.96341 -0.00317 0.00085 -0.01885 -0.01800 1.94541 A4 1.86671 0.00030 -0.00202 0.00691 0.00477 1.87149 A5 1.85769 0.00064 -0.00409 -0.00742 -0.01152 1.84617 A6 1.94744 0.00111 0.00050 0.00579 0.00631 1.95375 A7 2.17023 0.00313 0.00137 0.01450 0.01316 2.18339 A8 1.93466 -0.00323 0.00160 -0.01265 -0.01375 1.92091 A9 2.17493 0.00020 -0.00335 0.00898 0.00294 2.17787 A10 1.86032 -0.00089 0.00738 0.01607 0.02345 1.88377 D1 -1.86766 -0.00153 -0.04470 -0.25813 -0.30296 -2.17061 D2 1.18924 -0.00039 -0.04989 -0.12189 -0.17174 1.01749 D3 0.17428 -0.00045 -0.04465 -0.24133 -0.28601 -0.11173 D4 -3.05201 0.00069 -0.04984 -0.10509 -0.15480 3.07638 D5 2.36726 -0.00066 -0.04101 -0.24330 -0.28440 2.08287 D6 -0.85903 0.00048 -0.04620 -0.10705 -0.15318 -1.01221 D7 -3.07259 -0.00095 -0.00041 -0.08990 -0.08995 3.12065 D8 -0.01597 0.00037 -0.00539 0.04711 0.04136 0.02539 Item Value Threshold Converged? Maximum Force 0.003234 0.000450 NO RMS Force 0.001406 0.000300 NO Maximum Displacement 0.380131 0.001800 NO RMS Displacement 0.114802 0.001200 NO Predicted change in Energy=-5.983021D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004108 0.028162 -0.006813 2 6 0 0.023278 -0.018332 1.545969 3 8 0 0.963202 -0.356431 2.209071 4 8 0 -1.179311 0.320201 2.038182 5 1 0 -1.132777 0.262165 3.012811 6 1 0 -0.283776 1.028104 -0.322836 7 17 0 1.602439 -0.310849 -0.691626 8 17 0 -1.264529 -1.066630 -0.675878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553720 0.000000 3 O 2.448212 1.198946 0.000000 4 O 2.376635 1.342795 2.253308 0.000000 5 H 3.232148 1.888588 2.328472 0.977464 0.000000 6 H 1.085343 2.163734 3.143636 2.622502 3.526189 7 Cl 1.779013 2.754296 2.970647 3.948190 4.640323 8 Cl 1.798577 2.773803 3.713502 3.049046 3.922943 6 7 8 6 H 0.000000 7 Cl 2.342351 0.000000 8 Cl 2.339749 2.964954 0.000000 Stoichiometry C2H2Cl2O2 Framework group C1[X(C2H2Cl2O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.242934 0.078058 0.457974 2 6 0 -1.155716 -0.441015 0.023940 3 8 0 -1.355688 -1.448268 -0.594870 4 8 0 -2.106131 0.433027 0.392530 5 1 0 -2.968002 0.086461 0.088381 6 1 0 0.245490 0.221265 1.533824 7 17 0 1.516669 -1.105287 0.080907 8 17 0 0.594728 1.693048 -0.251200 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5601884 2.1588980 1.2614840 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 224 primitive gaussians, 102 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 353.1147695812 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 102 RedAO= T EigKep= 3.96D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/379179/Gau-16403.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999770 -0.004210 0.000026 -0.021006 Ang= -2.46 deg. 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 canonical form, NReq=14774367. 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) = -1148.24897355 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0042 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 0.000688962 0.004237747 0.004586729 2 6 -0.004212419 -0.011839325 -0.006995536 3 8 0.006431261 0.001753467 0.003517123 4 8 -0.003741465 0.005599927 -0.000954103 5 1 0.001979876 -0.000747790 -0.002084381 6 1 -0.001114602 0.002846993 -0.000872454 7 17 0.000089108 -0.000370312 0.001049511 8 17 -0.000120721 -0.001480708 0.001753110 ------------------------------------------------------------------- Cartesian Forces: Max 0.011839325 RMS 0.003952090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006492463 RMS 0.002950315 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.60D-04 DEPred=-5.98D-04 R= 2.67D-01 Trust test= 2.67D-01 RLast= 5.86D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00081 0.02376 0.04260 0.07560 0.09169 Eigenvalues --- 0.15597 0.16281 0.21729 0.24119 0.24886 Eigenvalues --- 0.25928 0.26174 0.26570 0.32454 0.44327 Eigenvalues --- 0.53758 0.56996 1.04888 RFO step: Lambda=-9.20139372D-04 EMin= 8.05817631D-04 Quartic linear search produced a step of -0.39615. Iteration 1 RMS(Cart)= 0.08244561 RMS(Int)= 0.00361671 Iteration 2 RMS(Cart)= 0.00463199 RMS(Int)= 0.00014792 Iteration 3 RMS(Cart)= 0.00001562 RMS(Int)= 0.00014760 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93611 -0.00635 -0.01105 0.01262 0.00157 2.93768 R2 2.05100 0.00316 0.00298 0.00074 0.00371 2.05471 R3 3.36185 -0.00025 0.00385 -0.00869 -0.00484 3.35701 R4 3.39882 0.00033 -0.00207 0.00647 0.00439 3.40321 R5 2.26568 0.00649 0.00399 -0.00578 -0.00180 2.26388 R6 2.53751 0.00169 0.00353 -0.00790 -0.00436 2.53315 R7 1.84714 -0.00194 -0.00023 -0.00246 -0.00269 1.84445 A1 1.89981 0.00158 -0.00383 0.01361 0.00979 1.90959 A2 1.94238 -0.00171 -0.00360 0.00543 0.00175 1.94412 A3 1.94541 -0.00480 0.00713 -0.03247 -0.02539 1.92002 A4 1.87149 0.00122 -0.00189 0.01230 0.01038 1.88186 A5 1.84617 0.00211 0.00456 -0.00325 0.00134 1.84751 A6 1.95375 0.00208 -0.00250 0.00624 0.00363 1.95738 A7 2.18339 0.00174 -0.00522 0.02031 0.01533 2.19873 A8 1.92091 -0.00388 0.00545 -0.02476 -0.01907 1.90185 A9 2.17787 0.00232 -0.00116 0.00534 0.00443 2.18230 A10 1.88377 -0.00413 -0.00929 0.00290 -0.00639 1.87738 D1 -2.17061 0.00136 0.12001 -0.22995 -0.10985 -2.28046 D2 1.01749 -0.00269 0.06803 -0.25016 -0.18227 0.83522 D3 -0.11173 0.00282 0.11330 -0.20318 -0.08979 -0.20152 D4 3.07638 -0.00123 0.06132 -0.22339 -0.16221 2.91416 D5 2.08287 0.00059 0.11266 -0.21558 -0.10274 1.98012 D6 -1.01221 -0.00347 0.06068 -0.23579 -0.17517 -1.18738 D7 3.12065 0.00181 0.03563 -0.01761 0.01767 3.13832 D8 0.02539 -0.00222 -0.01638 -0.03823 -0.05427 -0.02888 Item Value Threshold Converged? Maximum Force 0.006492 0.000450 NO RMS Force 0.002950 0.000300 NO Maximum Displacement 0.220786 0.001800 NO RMS Displacement 0.082896 0.001200 NO Predicted change in Energy=-7.187997D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007722 0.027252 -0.005710 2 6 0 0.013964 -0.069858 1.545654 3 8 0 0.923475 -0.473266 2.212921 4 8 0 -1.143793 0.403211 2.028052 5 1 0 -1.109469 0.330042 3.000739 6 1 0 -0.343272 1.018411 -0.301089 7 17 0 1.610458 -0.226350 -0.693436 8 17 0 -1.219223 -1.123052 -0.678251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554551 0.000000 3 O 2.457635 1.197996 0.000000 4 O 2.359700 1.340486 2.252995 0.000000 5 H 3.216249 1.881301 2.323537 0.976039 0.000000 6 H 1.087308 2.173110 3.185906 2.538543 3.458754 7 Cl 1.776454 2.754416 2.996635 3.922848 4.621093 8 Cl 1.800901 2.752402 3.656809 3.107932 3.957081 6 7 8 6 H 0.000000 7 Cl 2.349559 0.000000 8 Cl 2.344228 2.968401 0.000000 Stoichiometry C2H2Cl2O2 Framework group C1[X(C2H2Cl2O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.240830 0.078202 0.458607 2 6 0 -1.157882 -0.403955 -0.018636 3 8 0 -1.374484 -1.351345 -0.719157 4 8 0 -2.097014 0.394880 0.507479 5 1 0 -2.964439 0.076486 0.193073 6 1 0 0.219780 0.240405 1.533542 7 17 0 1.495115 -1.132194 0.115825 8 17 0 0.623647 1.678626 -0.273061 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5585044 2.1215692 1.2794460 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 224 primitive gaussians, 102 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 353.0705637061 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 102 RedAO= T EigKep= 3.92D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/379179/Gau-16403.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.006123 0.000642 0.007387 Ang= -1.10 deg. 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 canonical form, NReq=14774367. 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) = -1148.24974337 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0042 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 -0.000099440 0.000632102 0.005528740 2 6 -0.000586376 0.000927935 -0.010585958 3 8 0.005662710 -0.003280014 0.003213186 4 8 -0.005912595 0.002900863 0.000635612 5 1 0.000921592 -0.000664220 -0.000330071 6 1 -0.000195246 0.001274437 0.000270628 7 17 0.000388743 -0.000332021 0.000557000 8 17 -0.000179387 -0.001459082 0.000710864 ------------------------------------------------------------------- Cartesian Forces: Max 0.010585958 RMS 0.003211594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007194373 RMS 0.002477553 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.70D-04 DEPred=-7.19D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.55D-01 DXNew= 1.4270D+00 1.0639D+00 Trust test= 1.07D+00 RLast= 3.55D-01 DXMaxT set to 1.06D+00 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00080 0.02368 0.04944 0.07562 0.08958 Eigenvalues --- 0.15531 0.16215 0.22291 0.24151 0.24882 Eigenvalues --- 0.25994 0.26244 0.26491 0.32423 0.38184 Eigenvalues --- 0.53407 0.57359 0.99558 RFO step: Lambda=-5.22900621D-04 EMin= 7.99221621D-04 Quartic linear search produced a step of 0.22934. Iteration 1 RMS(Cart)= 0.08987973 RMS(Int)= 0.00405459 Iteration 2 RMS(Cart)= 0.00438679 RMS(Int)= 0.00009163 Iteration 3 RMS(Cart)= 0.00001076 RMS(Int)= 0.00009130 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93768 -0.00704 0.00036 -0.01480 -0.01443 2.92324 R2 2.05471 0.00115 0.00085 0.00203 0.00288 2.05759 R3 3.35701 0.00018 -0.00111 -0.00103 -0.00214 3.35487 R4 3.40321 0.00079 0.00101 0.00544 0.00644 3.40965 R5 2.26388 0.00719 -0.00041 0.00457 0.00416 2.26805 R6 2.53315 0.00520 -0.00100 0.00796 0.00696 2.54011 R7 1.84445 -0.00024 -0.00062 0.00012 -0.00050 1.84395 A1 1.90959 0.00013 0.00224 0.00566 0.00791 1.91750 A2 1.94412 -0.00127 0.00040 -0.00431 -0.00402 1.94010 A3 1.92002 -0.00243 -0.00582 -0.01431 -0.02021 1.89981 A4 1.88186 0.00097 0.00238 0.00528 0.00763 1.88949 A5 1.84751 0.00182 0.00031 0.01007 0.01043 1.85794 A6 1.95738 0.00102 0.00083 -0.00094 -0.00030 1.95708 A7 2.19873 -0.00065 0.00352 0.00077 0.00408 2.20281 A8 1.90185 -0.00076 -0.00437 -0.00138 -0.00595 1.89589 A9 2.18230 0.00142 0.00102 0.00123 0.00205 2.18435 A10 1.87738 -0.00209 -0.00147 -0.00452 -0.00598 1.87140 D1 -2.28046 -0.00034 -0.02519 -0.14566 -0.17087 -2.45133 D2 0.83522 0.00006 -0.04180 -0.12019 -0.16204 0.67319 D3 -0.20152 0.00015 -0.02059 -0.13814 -0.15878 -0.36030 D4 2.91416 0.00056 -0.03720 -0.11267 -0.14994 2.76422 D5 1.98012 -0.00122 -0.02356 -0.15294 -0.17640 1.80373 D6 -1.18738 -0.00082 -0.04017 -0.12747 -0.16756 -1.35494 D7 3.13832 -0.00041 0.00405 -0.02831 -0.02430 3.11402 D8 -0.02888 -0.00005 -0.01245 -0.00314 -0.01554 -0.04442 Item Value Threshold Converged? Maximum Force 0.007194 0.000450 NO RMS Force 0.002478 0.000300 NO Maximum Displacement 0.256373 0.001800 NO RMS Displacement 0.090044 0.001200 NO Predicted change in Energy=-3.324459D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015116 0.031349 -0.004494 2 6 0 0.003478 -0.092497 1.537341 3 8 0 0.863008 -0.608933 2.196869 4 8 0 -1.100211 0.496742 2.028720 5 1 0 -1.080427 0.384718 2.997841 6 1 0 -0.402438 1.007315 -0.292637 7 17 0 1.617171 -0.141177 -0.680985 8 17 0 -1.161048 -1.191126 -0.673774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546913 0.000000 3 O 2.455007 1.200198 0.000000 4 O 2.351166 1.344167 2.259429 0.000000 5 H 3.205272 1.880331 2.325046 0.975775 0.000000 6 H 1.088832 2.173286 3.226647 2.477150 3.416803 7 Cl 1.775322 2.743601 3.011578 3.890194 4.592098 8 Cl 1.804312 2.729861 3.560386 3.186860 3.996316 6 7 8 6 H 0.000000 7 Cl 2.355561 0.000000 8 Cl 2.356671 2.970007 0.000000 Stoichiometry C2H2Cl2O2 Framework group C1[X(C2H2Cl2O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.235980 0.077457 0.469807 2 6 0 -1.152131 -0.376710 -0.039916 3 8 0 -1.362239 -1.216062 -0.871672 4 8 0 -2.098566 0.312149 0.620780 5 1 0 -2.962463 0.028886 0.266407 6 1 0 0.198704 0.244806 1.545056 7 17 0 1.473320 -1.152393 0.140828 8 17 0 0.641215 1.667283 -0.281044 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5579328 2.0832037 1.3078816 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 224 primitive gaussians, 102 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 353.2024060668 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 102 RedAO= T EigKep= 3.89D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/379179/Gau-16403.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 -0.012641 0.002108 0.003928 Ang= -1.54 deg. 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 canonical form, NReq=14774367. 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) = -1148.25017806 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0042 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 -0.000440982 -0.000047809 0.003934301 2 6 0.000869545 0.001897361 -0.006230895 3 8 0.001694353 -0.002267286 0.001246405 4 8 -0.003305386 0.001405952 0.000663049 5 1 0.000386819 -0.000385618 0.000201313 6 1 0.000029350 -0.000385633 0.000006187 7 17 0.000731271 -0.000014527 -0.000299008 8 17 0.000035031 -0.000202441 0.000478648 ------------------------------------------------------------------- Cartesian Forces: Max 0.006230895 RMS 0.001861301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004160008 RMS 0.001290661 Search for a local minimum. Step number 6 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 5 6 DE= -4.35D-04 DEPred=-3.32D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 4.05D-01 DXNew= 1.7893D+00 1.2158D+00 Trust test= 1.31D+00 RLast= 4.05D-01 DXMaxT set to 1.22D+00 ITU= 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00072 0.02367 0.05315 0.07556 0.09102 Eigenvalues --- 0.13821 0.16298 0.20720 0.22346 0.24382 Eigenvalues --- 0.25908 0.26060 0.26479 0.32696 0.34889 Eigenvalues --- 0.53063 0.54570 0.96270 RFO step: Lambda=-1.25802895D-04 EMin= 7.17356032D-04 Quartic linear search produced a step of 0.80912. Iteration 1 RMS(Cart)= 0.08914568 RMS(Int)= 0.00415734 Iteration 2 RMS(Cart)= 0.00427748 RMS(Int)= 0.00008915 Iteration 3 RMS(Cart)= 0.00001013 RMS(Int)= 0.00008877 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92324 -0.00416 -0.01168 -0.00788 -0.01956 2.90368 R2 2.05759 -0.00035 0.00233 -0.00388 -0.00155 2.05604 R3 3.35487 0.00079 -0.00173 0.00430 0.00257 3.35744 R4 3.40965 -0.00006 0.00521 -0.00247 0.00274 3.41239 R5 2.26805 0.00288 0.00337 0.00005 0.00342 2.27147 R6 2.54011 0.00315 0.00563 0.00323 0.00886 2.54897 R7 1.84395 0.00025 -0.00040 0.00095 0.00054 1.84449 A1 1.91750 0.00034 0.00640 0.00560 0.01199 1.92950 A2 1.94010 0.00022 -0.00325 0.00587 0.00247 1.94258 A3 1.89981 -0.00129 -0.01635 -0.00460 -0.02102 1.87879 A4 1.88949 -0.00002 0.00617 -0.00222 0.00387 1.89336 A5 1.85794 0.00038 0.00844 -0.00668 0.00185 1.85979 A6 1.95708 0.00039 -0.00024 0.00171 0.00128 1.95836 A7 2.20281 -0.00057 0.00330 -0.00136 0.00178 2.20459 A8 1.89589 0.00042 -0.00482 0.00422 -0.00077 1.89513 A9 2.18435 0.00016 0.00166 -0.00247 -0.00098 2.18337 A10 1.87140 -0.00095 -0.00484 -0.00200 -0.00684 1.86456 D1 -2.45133 -0.00071 -0.13825 -0.05004 -0.18837 -2.63970 D2 0.67319 0.00016 -0.13111 -0.02560 -0.15677 0.51642 D3 -0.36030 -0.00037 -0.12847 -0.04542 -0.17394 -0.53424 D4 2.76422 0.00050 -0.12132 -0.02098 -0.14233 2.62189 D5 1.80373 -0.00063 -0.14272 -0.04252 -0.18514 1.61858 D6 -1.35494 0.00024 -0.13558 -0.01808 -0.15354 -1.50848 D7 3.11402 -0.00054 -0.01966 -0.01438 -0.03401 3.08001 D8 -0.04442 0.00032 -0.01257 0.00976 -0.00284 -0.04727 Item Value Threshold Converged? Maximum Force 0.004160 0.000450 NO RMS Force 0.001291 0.000300 NO Maximum Displacement 0.244070 0.001800 NO RMS Displacement 0.089199 0.001200 NO Predicted change in Energy=-2.012091D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019626 0.035786 -0.001431 2 6 0 -0.006478 -0.106691 1.528454 3 8 0 0.783778 -0.738089 2.177804 4 8 0 -1.048718 0.584723 2.033522 5 1 0 -1.049507 0.430819 2.997373 6 1 0 -0.458343 0.987894 -0.292614 7 17 0 1.622939 -0.056132 -0.672351 8 17 0 -1.099627 -1.251919 -0.661875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536561 0.000000 3 O 2.448143 1.202009 0.000000 4 O 2.345505 1.348855 2.264661 0.000000 5 H 3.195236 1.880040 2.323569 0.976062 0.000000 6 H 1.088011 2.172230 3.259577 2.433515 3.388778 7 Cl 1.776683 2.738813 3.048383 3.856189 4.565738 8 Cl 1.805761 2.702603 3.446014 3.262056 4.027930 6 7 8 6 H 0.000000 7 Cl 2.359221 0.000000 8 Cl 2.358890 2.973614 0.000000 Stoichiometry C2H2Cl2O2 Framework group C1[X(C2H2Cl2O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.231694 0.068280 0.479606 2 6 0 -1.142393 -0.360654 -0.057908 3 8 0 -1.346324 -1.051461 -1.020209 4 8 0 -2.098336 0.184008 0.722429 5 1 0 -2.957427 -0.056661 0.326527 6 1 0 0.187969 0.229320 1.554745 7 17 0 1.468705 -1.162146 0.144263 8 17 0 0.636644 1.663394 -0.263629 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5610921 2.0421585 1.3373788 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 224 primitive gaussians, 102 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 353.3661980936 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 102 RedAO= T EigKep= 3.79D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/379179/Gau-16403.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999785 -0.020669 0.001099 -0.001085 Ang= -2.38 deg. 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 canonical form, NReq=14774367. 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) = -1148.25034828 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0042 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 -0.000659287 -0.000750939 0.000787333 2 6 0.000070548 0.000568537 -0.000521837 3 8 -0.000129389 0.000047683 -0.000323412 4 8 -0.000313865 -0.000070038 0.000366860 5 1 0.000120560 0.000093917 0.000231115 6 1 0.000335293 -0.000146041 -0.000060314 7 17 0.000513694 0.000136730 -0.000208341 8 17 0.000062446 0.000120152 -0.000271405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787333 RMS 0.000365874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001043371 RMS 0.000379302 Search for a local minimum. Step number 7 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 6 7 DE= -1.70D-04 DEPred=-2.01D-04 R= 8.46D-01 TightC=F SS= 1.41D+00 RLast= 4.13D-01 DXNew= 2.0447D+00 1.2396D+00 Trust test= 8.46D-01 RLast= 4.13D-01 DXMaxT set to 1.24D+00 ITU= 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00105 0.02389 0.05297 0.07378 0.09194 Eigenvalues --- 0.12070 0.16280 0.19326 0.22847 0.24274 Eigenvalues --- 0.26053 0.26108 0.26538 0.32513 0.35744 Eigenvalues --- 0.52930 0.54037 0.96586 RFO step: Lambda=-2.52886327D-05 EMin= 1.05382096D-03 Quartic linear search produced a step of -0.06291. Iteration 1 RMS(Cart)= 0.01584711 RMS(Int)= 0.00016182 Iteration 2 RMS(Cart)= 0.00015740 RMS(Int)= 0.00000384 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90368 -0.00030 0.00123 -0.00691 -0.00568 2.89800 R2 2.05604 -0.00024 0.00010 0.00022 0.00032 2.05636 R3 3.35744 0.00055 -0.00016 0.00374 0.00358 3.36102 R4 3.41239 -0.00003 -0.00017 -0.00067 -0.00085 3.41155 R5 2.27147 -0.00028 -0.00022 0.00148 0.00126 2.27273 R6 2.54897 0.00038 -0.00056 0.00265 0.00210 2.55106 R7 1.84449 0.00022 -0.00003 0.00033 0.00029 1.84478 A1 1.92950 0.00003 -0.00075 -0.00083 -0.00159 1.92791 A2 1.94258 -0.00017 -0.00016 -0.00152 -0.00167 1.94090 A3 1.87879 0.00084 0.00132 0.00499 0.00631 1.88510 A4 1.89336 -0.00028 -0.00024 -0.00368 -0.00393 1.88943 A5 1.85979 -0.00023 -0.00012 0.00165 0.00152 1.86131 A6 1.95836 -0.00018 -0.00008 -0.00045 -0.00053 1.95783 A7 2.20459 -0.00075 -0.00011 -0.00434 -0.00444 2.20015 A8 1.89513 0.00104 0.00005 0.00592 0.00597 1.90110 A9 2.18337 -0.00029 0.00006 -0.00156 -0.00149 2.18188 A10 1.86456 -0.00005 0.00043 -0.00447 -0.00404 1.86052 D1 -2.63970 0.00023 0.01185 0.02305 0.03490 -2.60481 D2 0.51642 0.00021 0.00986 0.02197 0.03183 0.54825 D3 -0.53424 -0.00021 0.01094 0.01683 0.02777 -0.50647 D4 2.62189 -0.00023 0.00895 0.01575 0.02470 2.64659 D5 1.61858 0.00001 0.01165 0.01867 0.03031 1.64889 D6 -1.50848 0.00000 0.00966 0.01759 0.02724 -1.48123 D7 3.08001 0.00016 0.00214 0.00846 0.01060 3.09061 D8 -0.04727 0.00015 0.00018 0.00743 0.00760 -0.03966 Item Value Threshold Converged? Maximum Force 0.001043 0.000450 NO RMS Force 0.000379 0.000300 NO Maximum Displacement 0.042818 0.001800 NO RMS Displacement 0.015842 0.001200 NO Predicted change in Energy=-1.369222D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020629 0.033951 -0.000576 2 6 0 -0.007989 -0.102014 1.526890 3 8 0 0.797203 -0.715430 2.176365 4 8 0 -1.062542 0.570366 2.035050 5 1 0 -1.048705 0.422784 2.999947 6 1 0 -0.447342 0.991081 -0.293759 7 17 0 1.624025 -0.071172 -0.669449 8 17 0 -1.109604 -1.243174 -0.665587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533557 0.000000 3 O 2.443255 1.202677 0.000000 4 O 2.348849 1.349964 2.265368 0.000000 5 H 3.195508 1.878404 2.319741 0.976217 0.000000 6 H 1.088181 2.168559 3.250013 2.445163 3.396042 7 Cl 1.778575 2.736480 3.032715 3.865686 4.566393 8 Cl 1.805313 2.706060 3.462820 3.253396 4.026819 6 7 8 6 H 0.000000 7 Cl 2.357983 0.000000 8 Cl 2.359819 2.974278 0.000000 Stoichiometry C2H2Cl2O2 Framework group C1[X(C2H2Cl2O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.229788 0.072146 0.477709 2 6 0 -1.141392 -0.363551 -0.053170 3 8 0 -1.339339 -1.083675 -0.995863 4 8 0 -2.104470 0.205339 0.702640 5 1 0 -2.958690 -0.055070 0.308312 6 1 0 0.187838 0.232669 1.553166 7 17 0 1.469110 -1.159714 0.146149 8 17 0 0.636240 1.665450 -0.267498 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5595485 2.0511433 1.3323972 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 224 primitive gaussians, 102 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 353.3540889600 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 102 RedAO= T EigKep= 3.82D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/379179/Gau-16403.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004041 0.000742 -0.000480 Ang= 0.47 deg. 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 canonical form, NReq=14774367. 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) = -1148.25035236 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0042 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 -0.000275753 0.000228144 -0.000744294 2 6 0.000477900 -0.000324440 0.001361092 3 8 -0.000888902 0.000519770 -0.000268004 4 8 0.000776357 -0.000491009 -0.000200162 5 1 -0.000177446 0.000091553 0.000094985 6 1 0.000015714 -0.000308533 -0.000182229 7 17 -0.000033263 0.000072493 -0.000084464 8 17 0.000105393 0.000212022 0.000023078 ------------------------------------------------------------------- Cartesian Forces: Max 0.001361092 RMS 0.000462418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001006874 RMS 0.000367050 Search for a local minimum. Step number 8 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 6 7 8 DE= -4.08D-06 DEPred=-1.37D-05 R= 2.98D-01 Trust test= 2.98D-01 RLast= 7.51D-02 DXMaxT set to 1.24D+00 ITU= 0 1 1 1 0 1 1 0 Eigenvalues --- 0.00124 0.02322 0.05155 0.07602 0.09317 Eigenvalues --- 0.14686 0.16617 0.21402 0.22316 0.24312 Eigenvalues --- 0.25854 0.26082 0.28021 0.32385 0.35690 Eigenvalues --- 0.53361 0.55093 0.98219 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-5.61810106D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.58055 0.41945 Iteration 1 RMS(Cart)= 0.01336776 RMS(Int)= 0.00008724 Iteration 2 RMS(Cart)= 0.00009466 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89800 0.00101 0.00238 0.00096 0.00334 2.90134 R2 2.05636 -0.00023 -0.00013 -0.00087 -0.00100 2.05536 R3 3.36102 0.00000 -0.00150 0.00103 -0.00047 3.36055 R4 3.41155 -0.00022 0.00036 -0.00053 -0.00017 3.41137 R5 2.27273 -0.00100 -0.00053 -0.00076 -0.00129 2.27144 R6 2.55106 -0.00071 -0.00088 -0.00044 -0.00132 2.54974 R7 1.84478 0.00008 -0.00012 0.00024 0.00012 1.84490 A1 1.92791 0.00027 0.00067 0.00114 0.00181 1.92972 A2 1.94090 0.00019 0.00070 -0.00017 0.00053 1.94144 A3 1.88510 0.00008 -0.00265 0.00179 -0.00085 1.88425 A4 1.88943 -0.00021 0.00165 -0.00216 -0.00051 1.88892 A5 1.86131 -0.00026 -0.00064 -0.00094 -0.00157 1.85974 A6 1.95783 -0.00008 0.00022 0.00034 0.00056 1.95839 A7 2.20015 0.00047 0.00186 -0.00055 0.00132 2.20146 A8 1.90110 -0.00019 -0.00251 0.00103 -0.00148 1.89962 A9 2.18188 -0.00028 0.00063 -0.00051 0.00011 2.18199 A10 1.86052 0.00037 0.00169 0.00070 0.00240 1.86292 D1 -2.60481 -0.00011 -0.01464 -0.01284 -0.02748 -2.63228 D2 0.54825 -0.00006 -0.01335 -0.00978 -0.02313 0.52512 D3 -0.50647 -0.00007 -0.01165 -0.01491 -0.02656 -0.53303 D4 2.64659 -0.00002 -0.01036 -0.01185 -0.02222 2.62438 D5 1.64889 0.00000 -0.01271 -0.01338 -0.02609 1.62280 D6 -1.48123 0.00005 -0.01143 -0.01032 -0.02174 -1.50298 D7 3.09061 -0.00004 -0.00445 0.00152 -0.00293 3.08768 D8 -0.03966 0.00001 -0.00319 0.00454 0.00135 -0.03832 Item Value Threshold Converged? Maximum Force 0.001007 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.034686 0.001800 NO RMS Displacement 0.013374 0.001200 NO Predicted change in Energy=-7.159730D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021366 0.033521 -0.001011 2 6 0 -0.008774 -0.105240 1.527977 3 8 0 0.784712 -0.733786 2.176132 4 8 0 -1.052992 0.581499 2.036424 5 1 0 -1.044762 0.432133 3.001173 6 1 0 -0.455709 0.986486 -0.294589 7 17 0 1.623975 -0.057388 -0.669612 8 17 0 -1.100667 -1.250836 -0.667613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535324 0.000000 3 O 2.445092 1.201996 0.000000 4 O 2.348547 1.349266 2.264211 0.000000 5 H 3.196771 1.879454 2.320999 0.976278 0.000000 6 H 1.087651 2.171029 3.256139 2.440161 3.393574 7 Cl 1.778325 2.738168 3.043047 3.859658 4.564697 8 Cl 1.805221 2.706518 3.450925 3.266733 4.036769 6 7 8 6 H 0.000000 7 Cl 2.356990 0.000000 8 Cl 2.358120 2.974558 0.000000 Stoichiometry C2H2Cl2O2 Framework group C1[X(C2H2Cl2O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.230476 0.069623 0.477609 2 6 0 -1.144581 -0.355701 -0.056749 3 8 0 -1.348211 -1.050826 -1.015983 4 8 0 -2.102418 0.195999 0.717006 5 1 0 -2.960200 -0.052059 0.322296 6 1 0 0.189926 0.229116 1.552738 7 17 0 1.462105 -1.169327 0.145145 8 17 0 0.647303 1.662153 -0.263286 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5590239 2.0427051 1.3349783 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 224 primitive gaussians, 102 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 353.2759158001 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 102 RedAO= T EigKep= 3.80D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/379179/Gau-16403.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003477 -0.000169 0.002823 Ang= -0.51 deg. 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 canonical form, NReq=14774367. 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) = -1148.25035937 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0042 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 -0.000298134 -0.000047772 -0.000104376 2 6 -0.000207884 -0.000130273 0.000088712 3 8 0.000091319 0.000054656 0.000027432 4 8 0.000145294 0.000002420 -0.000032661 5 1 -0.000015409 0.000012625 0.000004552 6 1 -0.000018463 0.000031822 -0.000025168 7 17 0.000158616 -0.000035371 -0.000021700 8 17 0.000144660 0.000111893 0.000063209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298134 RMS 0.000106283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190893 RMS 0.000071663 Search for a local minimum. Step number 9 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 6 7 8 9 DE= -7.01D-06 DEPred=-7.16D-06 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 6.07D-02 DXNew= 2.0848D+00 1.8214D-01 Trust test= 9.79D-01 RLast= 6.07D-02 DXMaxT set to 1.24D+00 ITU= 1 0 1 1 1 0 1 1 0 Eigenvalues --- 0.00123 0.02329 0.05546 0.07500 0.09767 Eigenvalues --- 0.14741 0.16368 0.20533 0.21905 0.24384 Eigenvalues --- 0.25340 0.26083 0.27882 0.32599 0.35727 Eigenvalues --- 0.53235 0.54792 0.99522 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-2.85454931D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00394 -0.01070 0.00676 Iteration 1 RMS(Cart)= 0.00132227 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90134 0.00010 0.00005 0.00029 0.00034 2.90168 R2 2.05536 0.00004 -0.00001 0.00003 0.00002 2.05539 R3 3.36055 0.00016 -0.00003 0.00071 0.00069 3.36124 R4 3.41137 -0.00019 0.00001 -0.00076 -0.00075 3.41062 R5 2.27144 0.00005 -0.00001 -0.00001 -0.00002 2.27142 R6 2.54974 -0.00011 -0.00002 -0.00020 -0.00022 2.54953 R7 1.84490 0.00001 0.00000 0.00004 0.00004 1.84493 A1 1.92972 0.00005 0.00002 0.00032 0.00034 1.93006 A2 1.94144 -0.00012 0.00001 -0.00053 -0.00051 1.94092 A3 1.88425 0.00003 -0.00005 0.00018 0.00013 1.88438 A4 1.88892 0.00004 0.00002 0.00008 0.00010 1.88902 A5 1.85974 0.00001 -0.00002 0.00018 0.00016 1.85990 A6 1.95839 -0.00001 0.00001 -0.00019 -0.00018 1.95821 A7 2.20146 -0.00002 0.00004 -0.00009 -0.00005 2.20141 A8 1.89962 0.00001 -0.00005 0.00011 0.00006 1.89968 A9 2.18199 0.00001 0.00001 -0.00001 0.00000 2.18199 A10 1.86292 0.00003 0.00004 0.00022 0.00026 1.86318 D1 -2.63228 0.00006 -0.00034 -0.00077 -0.00111 -2.63340 D2 0.52512 -0.00004 -0.00031 -0.00198 -0.00229 0.52283 D3 -0.53303 0.00006 -0.00029 -0.00080 -0.00110 -0.53412 D4 2.62438 -0.00003 -0.00025 -0.00201 -0.00227 2.62211 D5 1.62280 0.00000 -0.00031 -0.00126 -0.00157 1.62124 D6 -1.50298 -0.00009 -0.00027 -0.00247 -0.00274 -1.50572 D7 3.08768 0.00005 -0.00008 0.00075 0.00067 3.08835 D8 -0.03832 -0.00005 -0.00005 -0.00044 -0.00049 -0.03880 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.002466 0.001800 NO RMS Displacement 0.001322 0.001200 NO Predicted change in Energy=-3.587376D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021912 0.033420 -0.001161 2 6 0 -0.009345 -0.105884 1.527961 3 8 0 0.783842 -0.735090 2.175818 4 8 0 -1.052205 0.582392 2.036815 5 1 0 -1.043885 0.433305 3.001626 6 1 0 -0.456725 0.986167 -0.294797 7 17 0 1.624198 -0.056480 -0.668976 8 17 0 -1.099550 -1.251440 -0.668406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535505 0.000000 3 O 2.445216 1.201984 0.000000 4 O 2.348663 1.349153 2.264100 0.000000 5 H 3.197040 1.879544 2.321141 0.976297 0.000000 6 H 1.087663 2.171444 3.256635 2.440091 3.393643 7 Cl 1.778689 2.738144 3.042953 3.859092 4.564195 8 Cl 1.804823 2.706451 3.450130 3.268548 4.038639 6 7 8 6 H 0.000000 7 Cl 2.357406 0.000000 8 Cl 2.357900 2.974346 0.000000 Stoichiometry C2H2Cl2O2 Framework group C1[X(C2H2Cl2O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.230360 0.069906 0.477809 2 6 0 -1.145126 -0.353716 -0.057316 3 8 0 -1.349117 -1.047546 -1.017395 4 8 0 -2.102582 0.196570 0.717718 5 1 0 -2.960656 -0.050686 0.323092 6 1 0 0.189871 0.229349 1.552960 7 17 0 1.460272 -1.171228 0.145187 8 17 0 0.649902 1.661346 -0.262928 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5590309 2.0422278 1.3352020 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 224 primitive gaussians, 102 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 353.2747035264 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 102 RedAO= T EigKep= 3.80D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/379179/Gau-16403.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000240 0.000079 0.000621 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=14774367. 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) = -1148.25035984 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0042 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 -0.000152620 -0.000083900 -0.000037436 2 6 -0.000083659 0.000004847 0.000027716 3 8 0.000067977 -0.000011849 0.000023108 4 8 0.000029733 0.000015241 -0.000018657 5 1 0.000000527 0.000001829 -0.000016475 6 1 0.000010342 0.000033238 -0.000000361 7 17 0.000066109 0.000001894 -0.000004830 8 17 0.000061591 0.000038700 0.000026935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152620 RMS 0.000049238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075749 RMS 0.000031469 Search for a local minimum. Step number 10 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 6 7 8 9 10 DE= -4.71D-07 DEPred=-3.59D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 5.02D-03 DXMaxT set to 1.24D+00 ITU= 0 1 0 1 1 1 0 1 1 0 Eigenvalues --- 0.00111 0.02340 0.04976 0.06978 0.09951 Eigenvalues --- 0.14709 0.16899 0.17302 0.21828 0.24065 Eigenvalues --- 0.24677 0.26100 0.27672 0.32431 0.37078 Eigenvalues --- 0.53557 0.54450 1.00630 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-5.99521210D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.54030 -0.50776 -0.00958 -0.02297 Iteration 1 RMS(Cart)= 0.00178477 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90168 0.00002 0.00016 -0.00003 0.00013 2.90182 R2 2.05539 0.00003 -0.00001 0.00006 0.00005 2.05543 R3 3.36124 0.00006 0.00044 0.00015 0.00059 3.36182 R4 3.41062 -0.00008 -0.00043 -0.00016 -0.00059 3.41003 R5 2.27142 0.00006 -0.00003 0.00007 0.00004 2.27146 R6 2.54953 -0.00003 -0.00011 -0.00001 -0.00012 2.54941 R7 1.84493 -0.00001 0.00003 -0.00004 -0.00001 1.84492 A1 1.93006 -0.00001 0.00021 -0.00015 0.00006 1.93012 A2 1.94092 -0.00005 -0.00030 -0.00013 -0.00043 1.94049 A3 1.88438 0.00003 0.00019 0.00010 0.00029 1.88466 A4 1.88902 0.00001 -0.00005 -0.00026 -0.00031 1.88872 A5 1.85990 0.00002 0.00007 0.00033 0.00040 1.86030 A6 1.95821 0.00001 -0.00009 0.00013 0.00003 1.95824 A7 2.20141 -0.00002 -0.00009 -0.00001 -0.00010 2.20131 A8 1.89968 -0.00001 0.00012 -0.00012 0.00000 1.89968 A9 2.18199 0.00003 -0.00003 0.00013 0.00010 2.18210 A10 1.86318 -0.00001 0.00013 -0.00014 -0.00001 1.86317 D1 -2.63340 0.00003 -0.00069 -0.00151 -0.00220 -2.63560 D2 0.52283 0.00001 -0.00126 -0.00140 -0.00266 0.52018 D3 -0.53412 0.00000 -0.00082 -0.00201 -0.00283 -0.53695 D4 2.62211 -0.00003 -0.00138 -0.00191 -0.00329 2.61882 D5 1.62124 0.00000 -0.00100 -0.00187 -0.00287 1.61836 D6 -1.50572 -0.00003 -0.00156 -0.00177 -0.00333 -1.50905 D7 3.08835 0.00001 0.00051 -0.00029 0.00022 3.08858 D8 -0.03880 -0.00001 -0.00004 -0.00018 -0.00022 -0.03903 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.003931 0.001800 NO RMS Displacement 0.001785 0.001200 NO Predicted change in Energy=-1.209003D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022497 0.033117 -0.001232 2 6 0 -0.009888 -0.106493 1.527932 3 8 0 0.782445 -0.737171 2.175446 4 8 0 -1.051136 0.583852 2.037114 5 1 0 -1.042784 0.434735 3.001915 6 1 0 -0.457820 0.985694 -0.294755 7 17 0 1.624338 -0.054827 -0.668345 8 17 0 -1.098241 -1.252518 -0.669194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535575 0.000000 3 O 2.445240 1.202007 0.000000 4 O 2.348672 1.349089 2.264124 0.000000 5 H 3.197057 1.879475 2.321180 0.976292 0.000000 6 H 1.087688 2.171567 3.257056 2.439491 3.393195 7 Cl 1.779000 2.738064 3.043275 3.858184 4.563334 8 Cl 1.804509 2.706519 3.448846 3.270868 4.040660 6 7 8 6 H 0.000000 7 Cl 2.357463 0.000000 8 Cl 2.357951 2.974374 0.000000 Stoichiometry C2H2Cl2O2 Framework group C1[X(C2H2Cl2O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.230235 0.070017 0.477793 2 6 0 -1.145690 -0.351635 -0.057960 3 8 0 -1.350215 -1.042888 -1.019812 4 8 0 -2.102573 0.196535 0.719166 5 1 0 -2.960900 -0.049475 0.324324 6 1 0 0.189739 0.228835 1.553061 7 17 0 1.458211 -1.173481 0.145183 8 17 0 0.652742 1.660609 -0.262314 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5586661 2.0415334 1.3355291 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 224 primitive gaussians, 102 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 353.2671157243 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 102 RedAO= T EigKep= 3.80D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/379179/Gau-16403.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000421 0.000072 0.000691 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=14774367. 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) = -1148.25035994 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0042 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 -0.000022510 -0.000030468 -0.000013733 2 6 0.000006436 0.000016437 -0.000018808 3 8 0.000012049 -0.000007450 0.000012934 4 8 -0.000014830 0.000006478 -0.000000330 5 1 -0.000003817 0.000005141 -0.000003162 6 1 -0.000000124 0.000004244 0.000006303 7 17 0.000002345 -0.000000979 0.000003250 8 17 0.000020450 0.000006598 0.000013545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030468 RMS 0.000012399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023367 RMS 0.000008419 Search for a local minimum. Step number 11 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 6 7 8 9 10 11 DE= -9.39D-08 DEPred=-1.21D-07 R= 7.77D-01 Trust test= 7.77D-01 RLast= 7.17D-03 DXMaxT set to 1.24D+00 ITU= 0 0 1 0 1 1 1 0 1 1 0 Eigenvalues --- 0.00110 0.02336 0.05074 0.06701 0.10077 Eigenvalues --- 0.14747 0.16519 0.17094 0.22255 0.24049 Eigenvalues --- 0.24622 0.26221 0.27690 0.32449 0.35957 Eigenvalues --- 0.53429 0.54901 0.98810 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.16510063D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.14082 -0.19800 0.04678 0.00651 0.00389 Iteration 1 RMS(Cart)= 0.00011442 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90182 -0.00001 -0.00001 -0.00001 -0.00002 2.90180 R2 2.05543 0.00000 0.00001 0.00000 0.00002 2.05545 R3 3.36182 0.00000 0.00003 0.00000 0.00004 3.36186 R4 3.41003 -0.00002 -0.00004 -0.00010 -0.00014 3.40989 R5 2.27146 0.00002 0.00002 0.00001 0.00002 2.27149 R6 2.54941 0.00001 0.00000 0.00002 0.00002 2.54943 R7 1.84492 0.00000 -0.00001 0.00001 0.00000 1.84492 A1 1.93012 -0.00001 -0.00002 -0.00006 -0.00008 1.93004 A2 1.94049 0.00000 -0.00003 -0.00001 -0.00004 1.94046 A3 1.88466 0.00000 0.00002 0.00001 0.00002 1.88469 A4 1.88872 0.00001 -0.00003 0.00002 -0.00001 1.88871 A5 1.86030 0.00001 0.00006 0.00005 0.00010 1.86040 A6 1.95824 0.00000 0.00001 -0.00001 0.00000 1.95824 A7 2.20131 0.00000 -0.00001 0.00002 0.00001 2.20132 A8 1.89968 -0.00001 -0.00001 0.00000 -0.00001 1.89967 A9 2.18210 0.00000 0.00002 -0.00002 0.00000 2.18210 A10 1.86317 0.00000 -0.00003 0.00005 0.00002 1.86319 D1 -2.63560 0.00000 -0.00010 -0.00005 -0.00015 -2.63574 D2 0.52018 0.00000 -0.00013 0.00003 -0.00010 0.52008 D3 -0.53695 0.00000 -0.00017 -0.00007 -0.00023 -0.53719 D4 2.61882 0.00000 -0.00020 0.00001 -0.00018 2.61864 D5 1.61836 0.00000 -0.00016 -0.00008 -0.00024 1.61812 D6 -1.50905 0.00000 -0.00019 0.00000 -0.00019 -1.50924 D7 3.08858 0.00000 -0.00002 0.00000 -0.00002 3.08856 D8 -0.03903 0.00000 -0.00005 0.00008 0.00003 -0.03900 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000276 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-3.564288D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5356 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0877 -DE/DX = 0.0 ! ! R3 R(1,7) 1.779 -DE/DX = 0.0 ! ! R4 R(1,8) 1.8045 -DE/DX = 0.0 ! ! R5 R(2,3) 1.202 -DE/DX = 0.0 ! ! R6 R(2,4) 1.3491 -DE/DX = 0.0 ! ! R7 R(4,5) 0.9763 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.5879 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.182 -DE/DX = 0.0 ! ! A3 A(2,1,8) 107.9832 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.2155 -DE/DX = 0.0 ! ! A5 A(6,1,8) 106.5871 -DE/DX = 0.0 ! ! A6 A(7,1,8) 112.199 -DE/DX = 0.0 ! ! A7 A(1,2,3) 126.1258 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.8438 -DE/DX = 0.0 ! ! A9 A(3,2,4) 125.025 -DE/DX = 0.0 ! ! A10 A(2,4,5) 106.7516 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -151.0086 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 29.804 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -30.7652 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) 150.0474 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 92.7254 -DE/DX = 0.0 ! ! D6 D(8,1,2,4) -86.4621 -DE/DX = 0.0 ! ! D7 D(1,2,4,5) 176.9625 -DE/DX = 0.0 ! ! D8 D(3,2,4,5) -2.236 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022497 0.033117 -0.001232 2 6 0 -0.009888 -0.106493 1.527932 3 8 0 0.782445 -0.737171 2.175446 4 8 0 -1.051136 0.583852 2.037114 5 1 0 -1.042784 0.434735 3.001915 6 1 0 -0.457820 0.985694 -0.294755 7 17 0 1.624338 -0.054827 -0.668345 8 17 0 -1.098241 -1.252518 -0.669194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535575 0.000000 3 O 2.445240 1.202007 0.000000 4 O 2.348672 1.349089 2.264124 0.000000 5 H 3.197057 1.879475 2.321180 0.976292 0.000000 6 H 1.087688 2.171567 3.257056 2.439491 3.393195 7 Cl 1.779000 2.738064 3.043275 3.858184 4.563334 8 Cl 1.804509 2.706519 3.448846 3.270868 4.040660 6 7 8 6 H 0.000000 7 Cl 2.357463 0.000000 8 Cl 2.357951 2.974374 0.000000 Stoichiometry C2H2Cl2O2 Framework group C1[X(C2H2Cl2O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.230235 0.070017 0.477793 2 6 0 -1.145690 -0.351635 -0.057960 3 8 0 -1.350215 -1.042888 -1.019812 4 8 0 -2.102573 0.196535 0.719166 5 1 0 -2.960900 -0.049475 0.324324 6 1 0 0.189739 0.228835 1.553061 7 17 0 1.458211 -1.173481 0.145183 8 17 0 0.652742 1.660609 -0.262314 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5586661 2.0415334 1.3355291 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.56834-101.56609 -19.22954 -19.17234 -10.35890 Alpha occ. eigenvalues -- -10.33381 -9.48491 -9.48278 -7.24954 -7.24739 Alpha occ. eigenvalues -- -7.23876 -7.23841 -7.23671 -7.23618 -1.13917 Alpha occ. eigenvalues -- -1.05114 -0.91995 -0.83945 -0.73485 -0.62273 Alpha occ. eigenvalues -- -0.54664 -0.50938 -0.49671 -0.46721 -0.43990 Alpha occ. eigenvalues -- -0.43317 -0.35294 -0.34635 -0.33444 -0.32495 Alpha occ. eigenvalues -- -0.31946 -0.30282 Alpha virt. eigenvalues -- -0.05117 -0.01692 0.04686 0.05999 0.09951 Alpha virt. eigenvalues -- 0.15905 0.26246 0.28628 0.34323 0.37496 Alpha virt. eigenvalues -- 0.41326 0.41795 0.43897 0.44546 0.46722 Alpha virt. eigenvalues -- 0.50509 0.50748 0.54192 0.57409 0.58227 Alpha virt. eigenvalues -- 0.61793 0.65243 0.74262 0.76271 0.79058 Alpha virt. eigenvalues -- 0.81184 0.83217 0.85313 0.85856 0.87662 Alpha virt. eigenvalues -- 0.90481 0.90609 0.92720 0.94251 0.98419 Alpha virt. eigenvalues -- 1.02146 1.05350 1.06944 1.11879 1.15896 Alpha virt. eigenvalues -- 1.20064 1.36638 1.38015 1.42286 1.53302 Alpha virt. eigenvalues -- 1.61336 1.69347 1.71048 1.77174 1.78793 Alpha virt. eigenvalues -- 1.80473 1.87006 1.92897 2.01494 2.09309 Alpha virt. eigenvalues -- 2.14477 2.28357 2.37612 2.43304 2.63301 Alpha virt. eigenvalues -- 2.68663 2.77265 2.93778 3.04471 3.78509 Alpha virt. eigenvalues -- 3.99656 4.12446 4.26522 4.27737 4.41981 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.528482 0.235243 -0.083377 -0.101661 0.010392 0.349747 2 C 0.235243 4.411136 0.592519 0.288936 -0.008660 -0.033313 3 O -0.083377 0.592519 7.961790 -0.080582 0.007859 0.002143 4 O -0.101661 0.288936 -0.080582 8.204725 0.224205 0.006244 5 H 0.010392 -0.008660 0.007859 0.224205 0.341708 -0.000484 6 H 0.349747 -0.033313 0.002143 0.006244 -0.000484 0.509495 7 Cl 0.230988 -0.045380 0.003361 0.002889 -0.000335 -0.046336 8 Cl 0.216861 -0.042108 0.000099 0.002020 -0.000829 -0.046202 7 8 1 C 0.230988 0.216861 2 C -0.045380 -0.042108 3 O 0.003361 0.000099 4 O 0.002889 0.002020 5 H -0.000335 -0.000829 6 H -0.046336 -0.046202 7 Cl 16.882273 -0.062409 8 Cl -0.062409 16.916727 Mulliken charges: 1 1 C -0.386676 2 C 0.601626 3 O -0.403811 4 O -0.546777 5 H 0.426144 6 H 0.258706 7 Cl 0.034948 8 Cl 0.015840 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.127971 2 C 0.601626 3 O -0.403811 4 O -0.120632 7 Cl 0.034948 8 Cl 0.015840 Electronic spatial extent (au): = 847.5295 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8362 Y= 0.4982 Z= 1.8792 Tot= 2.6742 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9764 YY= -49.7306 ZZ= -48.4636 XY= -0.4999 XZ= -0.9577 YZ= -2.2996 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4138 YY= -3.3404 ZZ= -2.0734 XY= -0.4999 XZ= -0.9577 YZ= -2.2996 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -37.1108 YYY= 0.7261 ZZZ= 2.8906 XYY= 2.0789 XXY= -2.2747 XXZ= 0.4157 XZZ= 2.3311 YZZ= 2.3837 YYZ= -0.3361 XYZ= 3.9794 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -387.7822 YYYY= -383.3776 ZZZZ= -117.3292 XXXY= -2.3357 XXXZ= -9.3649 YYYX= -1.2894 YYYZ= -5.6648 ZZZX= -0.6143 ZZZY= 0.4911 XXYY= -147.7055 XXZZ= -112.3693 YYZZ= -87.7518 XXYZ= -4.7763 YYXZ= -6.1030 ZZXY= -0.7233 N-N= 3.532671157243D+02 E-N=-3.427846614900D+03 KE= 1.143482431444D+03 B after Tr= -0.077852 -0.005489 -0.045867 Rot= 0.998232 0.018265 -0.004958 0.056342 Ang= 6.81 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 H,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=1.53557528 B2=1.20200717 B3=1.34908861 B4=0.97629214 B5=1.08768769 B6=1.77900007 B7=1.80450891 A1=126.12580714 A2=108.84383277 A3=106.75161628 A4=110.58785347 A5=111.18200696 A6=107.98319423 D1=-179.1874242 D2=176.96249822 D3=-151.00861425 D4=-30.76515181 D5=92.72535735 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C2H2Cl2O2\BESSELMAN\23-May-2 019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C2H4O2 dichloroac etic acid C1\\0,1\C,-0.05817372,0.0394120103,0.0108876639\C,-0.0455645 69,-0.1001976846,1.5400513474\O,0.7467690125,-0.7308755273,2.187565195 4\O,-1.0868124889,0.5901475624,2.0492333294\H,-1.078460359,0.441030361 1,3.0140341622\H,-0.4934958855,0.9919890379,-0.28263598\Cl,1.588661878 5,-0.0485314588,-0.6562253133\Cl,-1.1339169152,-1.2462223404,-0.657074 3733\\Version=EM64L-G09RevD.01\State=1-A\HF=-1148.2503599\RMSD=5.997e- 09\RMSF=1.240e-05\Dipole=-0.630922,0.7357699,0.4093165\Quadrupole=-1.9 640426,-0.2766082,2.2406508,0.3913579,-3.0183125,1.4832266\PG=C01 [X(C 2H2Cl2O2)]\\@ IT IS WELL TO REMEMBER THAT MAN IS A PART OF NATURE AND THAT HIS WORKS, WHATEVER THEY MAY BE, ARE NO MORE "UNNATURAL" THAN THE FLIGHT OF AN EAGLE OR THE PASSAGE OF A TORNADO. -- CHARLES MCCARRY IN "THE GREAT SOUTHWEST" Job cpu time: 0 days 0 hours 6 minutes 4.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 06:53:05 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-13362/379179/Gau-16403.chk" ----------------------------- C2H4O2 dichloroacetic acid C1 ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0224973958,0.0331168178,-0.0012318225 C,0,-0.0098882448,-0.1064928771,1.527931861 O,0,0.7824453367,-0.7371707198,2.175445709 O,0,-1.0511361647,0.5838523699,2.037113843 H,0,-1.0427840348,0.4347351686,3.0019146758 H,0,-0.4578195613,0.9856938455,-0.2947554664 Cl,0,1.6243382027,-0.0548266513,-0.6683447997 Cl,0,-1.098240591,-1.2525175329,-0.6691938597 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5356 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0877 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.779 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.8045 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.202 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.3491 calculate D2E/DX2 analytically ! ! R7 R(4,5) 0.9763 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.5879 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 111.182 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 107.9832 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 108.2155 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 106.5871 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 112.199 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 126.1258 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 108.8438 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 125.025 calculate D2E/DX2 analytically ! ! A10 A(2,4,5) 106.7516 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -151.0086 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) 29.804 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -30.7652 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,4) 150.0474 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) 92.7254 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,4) -86.4621 calculate D2E/DX2 analytically ! ! D7 D(1,2,4,5) 176.9625 calculate D2E/DX2 analytically ! ! D8 D(3,2,4,5) -2.236 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 -0.022497 0.033117 -0.001232 2 6 0 -0.009888 -0.106493 1.527932 3 8 0 0.782445 -0.737171 2.175446 4 8 0 -1.051136 0.583852 2.037114 5 1 0 -1.042784 0.434735 3.001915 6 1 0 -0.457820 0.985694 -0.294755 7 17 0 1.624338 -0.054827 -0.668345 8 17 0 -1.098241 -1.252518 -0.669194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535575 0.000000 3 O 2.445240 1.202007 0.000000 4 O 2.348672 1.349089 2.264124 0.000000 5 H 3.197057 1.879475 2.321180 0.976292 0.000000 6 H 1.087688 2.171567 3.257056 2.439491 3.393195 7 Cl 1.779000 2.738064 3.043275 3.858184 4.563334 8 Cl 1.804509 2.706519 3.448846 3.270868 4.040660 6 7 8 6 H 0.000000 7 Cl 2.357463 0.000000 8 Cl 2.357951 2.974374 0.000000 Stoichiometry C2H2Cl2O2 Framework group C1[X(C2H2Cl2O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.230235 0.070017 0.477793 2 6 0 -1.145690 -0.351635 -0.057960 3 8 0 -1.350215 -1.042888 -1.019812 4 8 0 -2.102573 0.196535 0.719166 5 1 0 -2.960900 -0.049475 0.324324 6 1 0 0.189739 0.228835 1.553061 7 17 0 1.458211 -1.173481 0.145183 8 17 0 0.652742 1.660609 -0.262314 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5586661 2.0415334 1.3355291 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 224 primitive gaussians, 102 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 353.2671157243 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 102 RedAO= T EigKep= 3.80D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/379179/Gau-16403.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=14774367. 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) = -1148.25035994 A.U. after 1 cycles NFock= 1 Conv=0.42D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 102 NOA= 32 NOB= 32 NVA= 70 NVB= 70 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 canonical form, NReq=14723780. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 8.30D-15 3.70D-09 XBig12= 4.33D+01 2.38D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 8.30D-15 3.70D-09 XBig12= 7.92D+00 5.63D-01. 24 vectors produced by pass 2 Test12= 8.30D-15 3.70D-09 XBig12= 1.30D-01 7.37D-02. 24 vectors produced by pass 3 Test12= 8.30D-15 3.70D-09 XBig12= 9.13D-04 5.99D-03. 24 vectors produced by pass 4 Test12= 8.30D-15 3.70D-09 XBig12= 1.85D-06 2.34D-04. 24 vectors produced by pass 5 Test12= 8.30D-15 3.70D-09 XBig12= 1.91D-09 6.97D-06. 4 vectors produced by pass 6 Test12= 8.30D-15 3.70D-09 XBig12= 2.12D-12 2.57D-07. 3 vectors produced by pass 7 Test12= 8.30D-15 3.70D-09 XBig12= 2.14D-15 7.62D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 151 with 27 vectors. Isotropic polarizability for W= 0.000000 45.11 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.56834-101.56609 -19.22954 -19.17234 -10.35890 Alpha occ. eigenvalues -- -10.33381 -9.48491 -9.48278 -7.24954 -7.24739 Alpha occ. eigenvalues -- -7.23876 -7.23841 -7.23671 -7.23618 -1.13917 Alpha occ. eigenvalues -- -1.05114 -0.91995 -0.83945 -0.73485 -0.62273 Alpha occ. eigenvalues -- -0.54664 -0.50938 -0.49671 -0.46721 -0.43990 Alpha occ. eigenvalues -- -0.43317 -0.35294 -0.34635 -0.33444 -0.32495 Alpha occ. eigenvalues -- -0.31946 -0.30282 Alpha virt. eigenvalues -- -0.05117 -0.01692 0.04686 0.05999 0.09951 Alpha virt. eigenvalues -- 0.15905 0.26246 0.28628 0.34323 0.37496 Alpha virt. eigenvalues -- 0.41326 0.41795 0.43897 0.44546 0.46722 Alpha virt. eigenvalues -- 0.50509 0.50748 0.54192 0.57409 0.58227 Alpha virt. eigenvalues -- 0.61793 0.65243 0.74262 0.76271 0.79058 Alpha virt. eigenvalues -- 0.81184 0.83217 0.85313 0.85856 0.87662 Alpha virt. eigenvalues -- 0.90481 0.90609 0.92720 0.94251 0.98419 Alpha virt. eigenvalues -- 1.02146 1.05350 1.06944 1.11879 1.15896 Alpha virt. eigenvalues -- 1.20064 1.36638 1.38015 1.42286 1.53302 Alpha virt. eigenvalues -- 1.61336 1.69347 1.71048 1.77174 1.78793 Alpha virt. eigenvalues -- 1.80473 1.87006 1.92897 2.01494 2.09309 Alpha virt. eigenvalues -- 2.14477 2.28357 2.37612 2.43304 2.63301 Alpha virt. eigenvalues -- 2.68663 2.77265 2.93778 3.04471 3.78509 Alpha virt. eigenvalues -- 3.99656 4.12446 4.26522 4.27737 4.41981 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.528482 0.235243 -0.083377 -0.101661 0.010392 0.349747 2 C 0.235243 4.411137 0.592519 0.288937 -0.008660 -0.033313 3 O -0.083377 0.592519 7.961790 -0.080582 0.007859 0.002143 4 O -0.101661 0.288937 -0.080582 8.204724 0.224205 0.006244 5 H 0.010392 -0.008660 0.007859 0.224205 0.341708 -0.000484 6 H 0.349747 -0.033313 0.002143 0.006244 -0.000484 0.509495 7 Cl 0.230988 -0.045380 0.003361 0.002889 -0.000335 -0.046336 8 Cl 0.216861 -0.042108 0.000099 0.002020 -0.000829 -0.046202 7 8 1 C 0.230988 0.216861 2 C -0.045380 -0.042108 3 O 0.003361 0.000099 4 O 0.002889 0.002020 5 H -0.000335 -0.000829 6 H -0.046336 -0.046202 7 Cl 16.882273 -0.062409 8 Cl -0.062409 16.916727 Mulliken charges: 1 1 C -0.386676 2 C 0.601625 3 O -0.403811 4 O -0.546776 5 H 0.426144 6 H 0.258706 7 Cl 0.034948 8 Cl 0.015840 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.127971 2 C 0.601625 3 O -0.403811 4 O -0.120632 7 Cl 0.034948 8 Cl 0.015840 APT charges: 1 1 C 0.612132 2 C 1.027530 3 O -0.642148 4 O -0.685192 5 H 0.301505 6 H -0.017594 7 Cl -0.280395 8 Cl -0.315838 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.594538 2 C 1.027530 3 O -0.642148 4 O -0.383687 7 Cl -0.280395 8 Cl -0.315838 Electronic spatial extent (au): = 847.5295 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8362 Y= 0.4982 Z= 1.8792 Tot= 2.6742 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9764 YY= -49.7306 ZZ= -48.4636 XY= -0.4999 XZ= -0.9577 YZ= -2.2996 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4138 YY= -3.3404 ZZ= -2.0734 XY= -0.4999 XZ= -0.9577 YZ= -2.2996 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -37.1108 YYY= 0.7261 ZZZ= 2.8906 XYY= 2.0789 XXY= -2.2747 XXZ= 0.4157 XZZ= 2.3311 YZZ= 2.3837 YYZ= -0.3361 XYZ= 3.9794 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -387.7822 YYYY= -383.3776 ZZZZ= -117.3292 XXXY= -2.3357 XXXZ= -9.3649 YYYX= -1.2894 YYYZ= -5.6648 ZZZX= -0.6143 ZZZY= 0.4911 XXYY= -147.7055 XXZZ= -112.3693 YYZZ= -87.7518 XXYZ= -4.7763 YYXZ= -6.1030 ZZXY= -0.7233 N-N= 3.532671157243D+02 E-N=-3.427846610762D+03 KE= 1.143482428682D+03 Exact polarizability: 48.916 -2.938 51.397 -1.501 1.454 35.023 Approx polarizability: 63.611 -5.935 79.586 -3.834 6.297 57.768 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 --- -10.6402 -4.9505 -0.0034 -0.0031 -0.0018 4.3699 Low frequencies --- 36.8314 183.9229 232.1997 Diagonal vibrational polarizability: 11.6506618 20.6975635 18.2066273 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 -- 36.8088 183.9227 232.1994 Red. masses -- 12.3650 10.9000 14.6587 Frc consts -- 0.0099 0.2172 0.4657 IR Inten -- 0.9749 0.8533 0.0930 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 0.00 0.07 -0.20 0.07 0.16 0.10 0.18 2 6 0.00 0.06 -0.01 0.04 0.04 0.00 0.25 0.09 0.16 3 8 0.01 0.45 -0.30 -0.08 0.29 -0.15 0.59 0.09 0.09 4 8 -0.01 -0.44 0.33 0.16 0.28 -0.01 0.07 0.02 -0.05 5 1 -0.01 -0.43 0.32 0.11 0.68 -0.15 0.17 -0.03 -0.23 6 1 -0.03 0.19 -0.02 0.08 -0.20 0.07 0.37 0.16 0.18 7 17 -0.05 -0.01 0.17 0.23 -0.06 0.07 -0.24 -0.24 -0.07 8 17 0.05 -0.03 -0.19 -0.31 -0.16 -0.02 -0.21 0.12 -0.06 4 5 6 A A A Frequencies -- 274.9117 401.9068 573.2016 Red. masses -- 13.7261 11.1017 1.8914 Frc consts -- 0.6112 1.0565 0.3661 IR Inten -- 0.1737 2.1169 11.2310 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 -0.33 -0.09 -0.02 0.01 0.01 -0.09 0.10 2 6 0.07 -0.06 -0.24 0.15 -0.10 -0.16 0.01 -0.16 0.08 3 8 -0.27 -0.18 -0.09 0.07 -0.12 -0.13 -0.05 0.01 -0.03 4 8 0.35 -0.01 0.07 0.48 0.05 0.09 0.02 -0.05 0.00 5 1 0.19 -0.03 0.46 0.24 0.37 0.44 0.04 0.78 -0.57 6 1 -0.08 0.01 -0.34 -0.35 -0.03 0.01 0.06 0.01 0.09 7 17 -0.01 -0.24 0.16 -0.25 0.24 0.01 -0.02 0.02 0.00 8 17 -0.08 0.34 0.04 -0.02 -0.17 0.05 0.03 0.07 -0.03 7 8 9 A A A Frequencies -- 628.4524 689.8803 781.1892 Red. masses -- 3.8368 2.5249 6.6142 Frc consts -- 0.8928 0.7080 2.3781 IR Inten -- 73.9868 183.8890 74.0254 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.04 -0.13 0.05 0.17 -0.18 -0.16 0.33 0.45 2 6 -0.18 -0.01 -0.04 0.06 0.14 -0.04 -0.04 0.14 -0.22 3 8 0.23 -0.08 -0.07 -0.02 -0.01 0.09 -0.07 -0.12 -0.05 4 8 -0.07 0.09 0.20 -0.01 -0.11 0.02 0.08 -0.06 0.02 5 1 -0.28 0.78 0.24 0.10 0.62 -0.67 -0.07 0.37 0.09 6 1 -0.16 -0.06 -0.14 0.02 0.08 -0.17 -0.34 0.19 0.48 7 17 0.05 -0.03 0.00 0.00 0.00 0.01 0.08 -0.09 -0.06 8 17 0.02 0.02 0.00 -0.03 -0.07 0.04 0.00 0.00 -0.03 10 11 12 A A A Frequencies -- 808.7169 916.1492 1154.1027 Red. masses -- 7.4669 4.6266 2.4800 Frc consts -- 2.8773 2.2880 1.9462 IR Inten -- 45.7298 5.2654 254.8036 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.49 -0.11 0.44 0.03 0.08 0.02 0.02 0.01 2 6 -0.05 -0.44 0.24 -0.09 0.01 -0.14 0.21 -0.06 -0.04 3 8 -0.01 0.06 -0.14 -0.02 -0.12 -0.13 -0.02 -0.04 -0.07 4 8 0.01 0.11 -0.05 -0.14 0.04 0.09 -0.13 0.11 0.15 5 1 -0.09 -0.08 0.27 -0.29 0.25 0.31 0.27 -0.33 -0.48 6 1 0.22 0.54 -0.11 0.67 0.07 0.09 -0.67 -0.12 0.01 7 17 0.02 -0.05 -0.01 -0.04 0.03 0.02 0.00 0.00 -0.01 8 17 -0.01 -0.06 0.05 -0.02 -0.02 0.01 0.00 0.00 -0.01 13 14 15 A A A Frequencies -- 1262.8681 1282.2339 1395.6233 Red. masses -- 1.1040 1.2303 2.2894 Frc consts -- 1.0374 1.1918 2.6272 IR Inten -- 28.8629 5.9151 48.0086 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.01 0.10 -0.02 -0.01 -0.12 -0.02 -0.01 2 6 0.00 0.02 -0.02 0.02 -0.02 0.01 0.28 -0.03 -0.06 3 8 0.00 -0.01 -0.01 0.00 0.04 0.04 -0.04 0.01 0.02 4 8 0.00 0.01 0.02 -0.02 -0.03 -0.05 -0.09 -0.01 -0.01 5 1 0.09 -0.10 -0.13 -0.29 0.27 0.40 -0.41 0.35 0.52 6 1 0.10 0.96 -0.14 -0.77 0.24 -0.07 0.57 0.04 -0.01 7 17 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 8 17 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1879.6769 3180.9022 3686.9675 Red. masses -- 10.8087 1.0878 1.0642 Frc consts -- 22.5003 6.4848 8.5230 IR Inten -- 240.8234 1.3939 72.3637 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.04 0.00 0.01 0.08 0.00 0.00 0.00 2 6 0.14 0.43 0.60 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.09 -0.27 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.01 -0.04 -0.06 0.00 0.00 0.00 -0.05 -0.01 -0.02 5 1 -0.19 0.20 0.28 0.00 0.00 0.00 0.89 0.24 0.38 6 1 -0.19 -0.05 -0.02 0.02 -0.15 -0.98 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 1 and mass 1.00783 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 127.94318 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 705.344543 884.012567 1351.330482 X 0.999857 0.016348 -0.004251 Y -0.016318 0.999842 0.007044 Z 0.004365 -0.006974 0.999966 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12280 0.09798 0.06410 Rotational constants (GHZ): 2.55867 2.04153 1.33553 Zero-point vibrational energy 115856.6 (Joules/Mol) 27.69040 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 52.96 264.62 334.08 395.54 578.25 (Kelvin) 824.71 904.20 992.58 1123.96 1163.56 1318.13 1660.49 1816.98 1844.85 2007.99 2704.43 4576.60 5304.72 Zero-point correction= 0.044127 (Hartree/Particle) Thermal correction to Energy= 0.050383 Thermal correction to Enthalpy= 0.051327 Thermal correction to Gibbs Free Energy= 0.012044 Sum of electronic and zero-point Energies= -1148.206232 Sum of electronic and thermal Energies= -1148.199977 Sum of electronic and thermal Enthalpies= -1148.199033 Sum of electronic and thermal Free Energies= -1148.238315 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.616 20.177 82.677 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.453 Rotational 0.889 2.981 28.223 Vibrational 29.838 14.216 14.001 Vibration 1 0.594 1.982 5.424 Vibration 2 0.631 1.862 2.288 Vibration 3 0.653 1.792 1.862 Vibration 4 0.677 1.720 1.565 Vibration 5 0.768 1.466 0.956 Vibration 6 0.929 1.089 0.498 Q Log10(Q) Ln(Q) Total Bot 0.288358D-05 -5.540068 -12.756479 Total V=0 0.571621D+15 14.757108 33.979498 Vib (Bot) 0.154274D-18 -18.811706 -43.315555 Vib (Bot) 1 0.562236D+01 0.749919 1.726752 Vib (Bot) 2 0.109055D+01 0.037644 0.086679 Vib (Bot) 3 0.847410D+00 -0.071906 -0.165570 Vib (Bot) 4 0.701222D+00 -0.154144 -0.354931 Vib (Bot) 5 0.442857D+00 -0.353736 -0.814508 Vib (Bot) 6 0.267652D+00 -0.572430 -1.318069 Vib (V=0) 0.305823D+02 1.485470 3.420422 Vib (V=0) 1 0.614455D+01 0.788490 1.815566 Vib (V=0) 2 0.169970D+01 0.230373 0.530455 Vib (V=0) 3 0.148392D+01 0.171411 0.394689 Vib (V=0) 4 0.136123D+01 0.133931 0.308387 Vib (V=0) 5 0.116792D+01 0.067415 0.155228 Vib (V=0) 6 0.106713D+01 0.028218 0.064974 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.568828D+08 7.754981 17.856504 Rotational 0.328592D+06 5.516657 12.702572 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022563 -0.000030502 -0.000013794 2 6 0.000006293 0.000016537 -0.000018771 3 8 0.000012152 -0.000007519 0.000012985 4 8 -0.000014814 0.000006473 -0.000000369 5 1 -0.000003801 0.000005128 -0.000003162 6 1 -0.000000116 0.000004246 0.000006311 7 17 0.000002378 -0.000000981 0.000003244 8 17 0.000020471 0.000006617 0.000013556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030502 RMS 0.000012419 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023398 RMS 0.000008431 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 --- 0.00104 0.02088 0.04872 0.05868 0.10231 Eigenvalues --- 0.13473 0.15325 0.16387 0.19503 0.21191 Eigenvalues --- 0.22519 0.25019 0.26536 0.33745 0.35741 Eigenvalues --- 0.42756 0.49631 0.92678 Angle between quadratic step and forces= 54.83 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008704 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90182 -0.00001 0.00000 -0.00002 -0.00002 2.90180 R2 2.05543 0.00000 0.00000 0.00002 0.00002 2.05545 R3 3.36182 0.00000 0.00000 0.00004 0.00004 3.36187 R4 3.41003 -0.00002 0.00000 -0.00018 -0.00018 3.40985 R5 2.27146 0.00002 0.00000 0.00002 0.00002 2.27148 R6 2.54941 0.00001 0.00000 0.00004 0.00004 2.54945 R7 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A1 1.93012 -0.00001 0.00000 -0.00012 -0.00012 1.93000 A2 1.94049 0.00000 0.00000 -0.00004 -0.00004 1.94046 A3 1.88466 0.00000 0.00000 0.00004 0.00004 1.88470 A4 1.88872 0.00001 0.00000 -0.00002 -0.00002 1.88870 A5 1.86030 0.00001 0.00000 0.00013 0.00013 1.86042 A6 1.95824 0.00000 0.00000 0.00001 0.00001 1.95825 A7 2.20131 0.00000 0.00000 0.00004 0.00004 2.20135 A8 1.89968 -0.00001 0.00000 -0.00004 -0.00004 1.89964 A9 2.18210 0.00000 0.00000 0.00000 0.00000 2.18210 A10 1.86317 0.00000 0.00000 0.00001 0.00001 1.86318 D1 -2.63560 0.00000 0.00000 -0.00008 -0.00008 -2.63567 D2 0.52018 0.00000 0.00000 0.00001 0.00001 0.52018 D3 -0.53695 0.00000 0.00000 -0.00020 -0.00020 -0.53715 D4 2.61882 0.00000 0.00000 -0.00012 -0.00012 2.61870 D5 1.61836 0.00000 0.00000 -0.00018 -0.00018 1.61818 D6 -1.50905 0.00000 0.00000 -0.00010 -0.00010 -1.50915 D7 3.08858 0.00000 0.00000 -0.00005 -0.00005 3.08853 D8 -0.03903 0.00000 0.00000 0.00003 0.00003 -0.03899 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000208 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-5.181466D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5356 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0877 -DE/DX = 0.0 ! ! R3 R(1,7) 1.779 -DE/DX = 0.0 ! ! R4 R(1,8) 1.8045 -DE/DX = 0.0 ! ! R5 R(2,3) 1.202 -DE/DX = 0.0 ! ! R6 R(2,4) 1.3491 -DE/DX = 0.0 ! ! R7 R(4,5) 0.9763 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.5879 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.182 -DE/DX = 0.0 ! ! A3 A(2,1,8) 107.9832 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.2155 -DE/DX = 0.0 ! ! A5 A(6,1,8) 106.5871 -DE/DX = 0.0 ! ! A6 A(7,1,8) 112.199 -DE/DX = 0.0 ! ! A7 A(1,2,3) 126.1258 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.8438 -DE/DX = 0.0 ! ! A9 A(3,2,4) 125.025 -DE/DX = 0.0 ! ! A10 A(2,4,5) 106.7516 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -151.0086 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 29.804 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -30.7652 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) 150.0474 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 92.7254 -DE/DX = 0.0 ! ! D6 D(8,1,2,4) -86.4621 -DE/DX = 0.0 ! ! D7 D(1,2,4,5) 176.9625 -DE/DX = 0.0 ! ! D8 D(3,2,4,5) -2.236 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\C2H2Cl2O2\BESSELMAN\23-May-2 019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C2H4O2 dichloroacetic acid C1\\0,1\C,-0.0224973958,0.0331168178 ,-0.0012318225\C,-0.0098882448,-0.1064928771,1.527931861\O,0.782445336 7,-0.7371707198,2.175445709\O,-1.0511361647,0.5838523699,2.037113843\H ,-1.0427840348,0.4347351686,3.0019146758\H,-0.4578195613,0.9856938455, -0.2947554664\Cl,1.6243382027,-0.0548266513,-0.6683447997\Cl,-1.098240 591,-1.2525175329,-0.6691938597\\Version=EM64L-G09RevD.01\State=1-A\HF =-1148.2503599\RMSD=4.199e-09\RMSF=1.242e-05\ZeroPoint=0.0441275\Therm al=0.0503827\Dipole=-0.6309224,0.7357704,0.4093166\DipoleDeriv=1.17771 97,0.4001658,-0.1506746,0.3824246,0.4778216,0.1355872,-0.0826496,0.088 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You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck Job cpu time: 0 days 0 hours 2 minutes 10.5 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 06:53:16 2019.