Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/623202/Gau-19161.inp" -scrdir="/scratch/webmo-13362/623202/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 19162. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 4-Jul-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,calcFC,tight,MaxStep=2) Geom=Con nectivity FREQ int=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,7=10,8=2,10=4,11=1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,7=10,8=2,10=4,11=1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,7=10,8=2,11=1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------------- C5H8Cl2 dichlorocarbene cis-2-butene adduct TS ---------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 C 2 B8 1 A7 3 D6 0 Cl 9 B9 2 A8 1 D7 0 Cl 9 B10 2 A9 1 D8 0 H 2 B11 1 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.48166 B2 1.43249 B3 1.52187 B4 1.09685 B5 1.09304 B6 1.09397 B7 1.09105 B8 2.705 B9 1.79589 B10 1.79605 B11 1.0889 B12 1.09414 B13 1.11011 B14 1.09499 A1 124.88685 A2 119.55291 A3 110.30613 A4 109.72081 A5 111.94343 A6 112.373 A7 112.74742 A8 99.76869 A9 93.46633 A10 116.65275 A11 113.23265 A12 109.19785 A13 111.40926 D1 34.5216 D2 62.4193 D3 -177.6923 D4 -58.07623 D5 169.73991 D6 -43.65325 D7 -124.24474 D8 -13.58867 D9 -164.15556 D10 -38.46726 D11 80.04596 D12 -162.17426 Add virtual bond connecting atoms C9 and C3 Dist= 3.49D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4817 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.0941 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.1101 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.095 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4325 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0889 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5219 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.091 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.8475 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.0969 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.093 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.094 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.7959 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.796 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 113.2326 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 109.1979 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 111.4093 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 106.5317 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 109.3154 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 106.843 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 124.8869 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 116.6528 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 116.6601 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.5529 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 112.373 calculate D2E/DX2 analytically ! ! A12 A(2,3,9) 110.4759 calculate D2E/DX2 analytically ! ! A13 A(4,3,8) 112.5342 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 102.6684 calculate D2E/DX2 analytically ! ! A15 A(8,3,9) 96.099 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 110.3061 calculate D2E/DX2 analytically ! ! A17 A(3,4,6) 109.7208 calculate D2E/DX2 analytically ! ! A18 A(3,4,7) 111.9434 calculate D2E/DX2 analytically ! ! A19 A(5,4,6) 108.8341 calculate D2E/DX2 analytically ! ! A20 A(5,4,7) 108.1659 calculate D2E/DX2 analytically ! ! A21 A(6,4,7) 107.7823 calculate D2E/DX2 analytically ! ! A22 A(3,9,10) 112.1386 calculate D2E/DX2 analytically ! ! A23 A(3,9,11) 112.3101 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 109.6789 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) -38.4673 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,12) 157.3772 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 80.046 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,12) -84.1096 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) -162.1743 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,12) 33.6702 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 34.5216 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 169.7399 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,9) -84.2179 calculate D2E/DX2 analytically ! ! D10 D(12,2,3,4) -161.3239 calculate D2E/DX2 analytically ! ! D11 D(12,2,3,8) -26.1056 calculate D2E/DX2 analytically ! ! D12 D(12,2,3,9) 79.9366 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 62.4193 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,6) -177.6923 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,7) -58.0762 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,5) -72.7328 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,6) 47.1556 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,7) 166.7716 calculate D2E/DX2 analytically ! ! D19 D(9,3,4,5) -174.9234 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,6) -55.035 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,7) 64.5811 calculate D2E/DX2 analytically ! ! D22 D(2,3,9,10) -69.9521 calculate D2E/DX2 analytically ! ! D23 D(2,3,9,11) 54.0975 calculate D2E/DX2 analytically ! ! D24 D(4,3,9,10) 161.4712 calculate D2E/DX2 analytically ! ! D25 D(4,3,9,11) -74.4793 calculate D2E/DX2 analytically ! ! D26 D(8,3,9,10) 46.6965 calculate D2E/DX2 analytically ! ! D27 D(8,3,9,11) 170.746 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=2.00D-02 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 75 maximum allowed number of steps= 100. Search for a saddle point of order 1. 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 1.481663 3 6 0 1.175044 0.000000 2.300984 4 6 0 2.414639 0.750263 1.835580 5 1 0 2.199986 1.822277 1.747300 6 1 0 3.223140 0.610584 2.557761 7 1 0 2.768617 0.392195 0.864369 8 1 0 0.947868 0.179705 3.352876 9 6 0 1.804920 -1.722003 2.527603 10 17 0 0.719684 -2.708699 3.563907 11 17 0 2.074137 -2.561011 0.962556 12 1 0 -0.936216 -0.265707 1.970122 13 1 0 0.787204 0.625437 -0.431600 14 1 0 0.181220 -1.032595 -0.365039 15 1 0 -0.970494 0.312072 -0.399702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481663 0.000000 3 C 2.583651 1.432485 0.000000 4 C 3.124537 2.553161 1.521871 0.000000 5 H 3.348684 2.869005 2.162814 1.096851 0.000000 6 H 4.159758 3.452453 2.152544 1.093037 1.780981 7 H 2.926806 2.863583 2.181090 1.093968 1.774272 8 H 3.488915 2.105276 1.091046 2.186124 2.616050 9 C 3.551311 2.704999 1.847538 2.638703 3.650599 10 Cl 4.533920 3.491523 3.023140 4.221895 5.101087 11 Cl 3.433269 3.336209 3.026307 3.441315 4.454758 12 H 2.197380 1.088895 2.153483 3.504073 3.774266 13 H 1.094139 2.161351 2.829948 2.793606 2.859368 14 H 1.110112 2.123536 3.026816 3.606864 4.085056 15 H 1.094993 2.139809 3.463297 4.080150 4.116100 6 7 8 9 10 6 H 0.000000 7 H 1.766878 0.000000 8 H 2.448414 3.090784 0.000000 9 C 2.730059 2.857428 2.243236 0.000000 10 Cl 4.277530 4.593601 2.905078 1.795892 0.000000 11 Cl 3.731474 3.035353 3.807051 1.796047 2.936559 12 H 4.291090 3.921902 2.379112 3.153634 3.354157 13 H 3.856201 2.379062 3.814020 3.911918 5.204334 14 H 4.527259 3.199390 3.985012 3.388077 4.305332 15 H 5.140259 3.947816 4.216572 4.517688 5.262315 11 12 13 14 15 11 Cl 0.000000 12 H 3.917376 0.000000 13 H 3.708546 3.087488 0.000000 14 H 2.771587 2.699956 1.766555 0.000000 15 H 4.402287 2.439481 1.785698 1.770813 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 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 -2.192720 0.373288 -1.315589 2 6 0 -1.371063 -0.787865 -0.900947 3 6 0 -0.836594 -0.985839 0.413269 4 6 0 -1.632401 -0.522436 1.624896 5 1 0 -2.585069 -1.062822 1.683967 6 1 0 -1.060949 -0.713965 2.536756 7 1 0 -1.849888 0.548980 1.585754 8 1 0 -0.417794 -1.984635 0.545154 9 6 0 0.760170 -0.076524 0.605327 10 17 0 2.079180 -0.812443 -0.366200 11 17 0 0.606460 1.665310 0.195240 12 1 0 -0.943654 -1.393532 -1.698558 13 1 0 -2.897100 0.700749 -0.545032 14 1 0 -1.526412 1.236866 -1.522022 15 1 0 -2.739361 0.165890 -2.241429 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0097012 1.2106209 1.0643272 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 426.9216739822 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 4.56D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -1115.61201528 A.U. after 17 cycles NFock= 17 Conv=0.83D-08 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 129 NBasis= 129 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 129 NOA= 36 NOB= 36 NVA= 93 NVB= 93 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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=111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46601604. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 42 vectors produced by pass 0 Test12= 6.97D-15 2.08D-09 XBig12= 1.19D-01 1.15D-01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 6.97D-15 2.08D-09 XBig12= 2.95D-02 7.40D-02. 42 vectors produced by pass 2 Test12= 6.97D-15 2.08D-09 XBig12= 4.19D-04 2.72D-03. 42 vectors produced by pass 3 Test12= 6.97D-15 2.08D-09 XBig12= 1.83D-06 1.95D-04. 42 vectors produced by pass 4 Test12= 6.97D-15 2.08D-09 XBig12= 2.17D-09 6.76D-06. 29 vectors produced by pass 5 Test12= 6.97D-15 2.08D-09 XBig12= 2.14D-12 2.38D-07. 2 vectors produced by pass 6 Test12= 6.97D-15 2.08D-09 XBig12= 1.70D-15 7.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.55D-15 Solved reduced A of dimension 241 with 42 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.55190-101.54763 -10.30831 -10.23360 -10.23134 Alpha occ. eigenvalues -- -10.20367 -10.18744 -9.46843 -9.46442 -7.23158 Alpha occ. eigenvalues -- -7.22771 -7.22354 -7.22224 -7.21927 -7.21830 Alpha occ. eigenvalues -- -0.88622 -0.82033 -0.81671 -0.74587 -0.67055 Alpha occ. eigenvalues -- -0.59316 -0.54821 -0.49796 -0.45311 -0.43763 Alpha occ. eigenvalues -- -0.42534 -0.42019 -0.40435 -0.37734 -0.37420 Alpha occ. eigenvalues -- -0.36398 -0.35545 -0.31837 -0.30533 -0.30048 Alpha occ. eigenvalues -- -0.20592 Alpha virt. eigenvalues -- -0.10366 -0.00182 0.05452 0.08450 0.09392 Alpha virt. eigenvalues -- 0.10648 0.13832 0.15224 0.16399 0.17356 Alpha virt. eigenvalues -- 0.18250 0.18947 0.20326 0.26837 0.31382 Alpha virt. eigenvalues -- 0.33864 0.40072 0.41500 0.42183 0.44280 Alpha virt. eigenvalues -- 0.45081 0.46918 0.50619 0.51310 0.52508 Alpha virt. eigenvalues -- 0.54994 0.55868 0.57141 0.58728 0.61579 Alpha virt. eigenvalues -- 0.63898 0.66692 0.68340 0.70881 0.73917 Alpha virt. eigenvalues -- 0.76717 0.77966 0.80652 0.84414 0.85161 Alpha virt. eigenvalues -- 0.85740 0.86321 0.86538 0.87933 0.89300 Alpha virt. eigenvalues -- 0.89920 0.90478 0.91458 0.92659 0.93766 Alpha virt. eigenvalues -- 0.97447 0.99066 1.02215 1.04436 1.05887 Alpha virt. eigenvalues -- 1.10195 1.12607 1.20340 1.25175 1.38005 Alpha virt. eigenvalues -- 1.43164 1.48903 1.50873 1.60066 1.70874 Alpha virt. eigenvalues -- 1.73111 1.81130 1.83321 1.85314 1.94974 Alpha virt. eigenvalues -- 1.98246 2.00323 2.05398 2.08671 2.09768 Alpha virt. eigenvalues -- 2.14914 2.16108 2.22205 2.28579 2.29392 Alpha virt. eigenvalues -- 2.32472 2.43299 2.48338 2.58255 2.71800 Alpha virt. eigenvalues -- 2.80989 3.95193 4.12960 4.22678 4.28297 Alpha virt. eigenvalues -- 4.30798 4.37277 4.48965 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.103740 0.399454 -0.047072 -0.008528 -0.000410 0.000196 2 C 0.399454 5.022108 0.489574 -0.056436 0.000270 0.005024 3 C -0.047072 0.489574 4.982714 0.368647 -0.033361 -0.028845 4 C -0.008528 -0.056436 0.368647 5.111988 0.364274 0.367452 5 H -0.000410 0.000270 -0.033361 0.364274 0.571561 -0.026363 6 H 0.000196 0.005024 -0.028845 0.367452 -0.026363 0.538716 7 H 0.002848 -0.006905 -0.027851 0.375414 -0.030360 -0.026995 8 H 0.005276 -0.042168 0.375797 -0.038913 -0.002315 -0.004108 9 C -0.003408 -0.002922 0.158420 -0.048722 0.004586 0.007010 10 Cl 0.000078 -0.006224 -0.032409 0.003532 -0.000135 -0.000215 11 Cl -0.003130 -0.013490 -0.030097 -0.003708 -0.000295 -0.000824 12 H -0.051124 0.367171 -0.038484 0.005038 -0.000032 -0.000148 13 H 0.376777 -0.033127 -0.007399 0.004937 0.000553 -0.000173 14 H 0.349239 -0.039051 -0.004997 0.000219 0.000068 0.000029 15 H 0.366871 -0.025367 0.004331 0.000028 -0.000032 -0.000003 7 8 9 10 11 12 1 C 0.002848 0.005276 -0.003408 0.000078 -0.003130 -0.051124 2 C -0.006905 -0.042168 -0.002922 -0.006224 -0.013490 0.367171 3 C -0.027851 0.375797 0.158420 -0.032409 -0.030097 -0.038484 4 C 0.375414 -0.038913 -0.048722 0.003532 -0.003708 0.005038 5 H -0.030360 -0.002315 0.004586 -0.000135 -0.000295 -0.000032 6 H -0.026995 -0.004108 0.007010 -0.000215 -0.000824 -0.000148 7 H 0.542470 0.004411 -0.006383 0.000110 0.006919 -0.000074 8 H 0.004411 0.564519 -0.037825 0.002999 0.003449 -0.006943 9 C -0.006383 -0.037825 5.891969 0.122988 0.119085 0.000494 10 Cl 0.000110 0.002999 0.122988 16.992296 -0.064958 0.002619 11 Cl 0.006919 0.003449 0.119085 -0.064958 16.989348 -0.000353 12 H -0.000074 -0.006943 0.000494 0.002619 -0.000353 0.556424 13 H 0.000933 0.000006 0.000236 -0.000009 -0.000755 0.004209 14 H 0.000050 -0.000106 -0.002150 0.000252 0.016976 0.000986 15 H -0.000014 -0.000140 0.000134 -0.000019 0.000165 -0.004698 13 14 15 1 C 0.376777 0.349239 0.366871 2 C -0.033127 -0.039051 -0.025367 3 C -0.007399 -0.004997 0.004331 4 C 0.004937 0.000219 0.000028 5 H 0.000553 0.000068 -0.000032 6 H -0.000173 0.000029 -0.000003 7 H 0.000933 0.000050 -0.000014 8 H 0.000006 -0.000106 -0.000140 9 C 0.000236 -0.002150 0.000134 10 Cl -0.000009 0.000252 -0.000019 11 Cl -0.000755 0.016976 0.000165 12 H 0.004209 0.000986 -0.004698 13 H 0.538099 -0.030750 -0.028129 14 H -0.030750 0.541951 -0.026750 15 H -0.028129 -0.026750 0.544230 Mulliken charges: 1 1 C -0.490808 2 C -0.057912 3 C -0.128970 4 C -0.445223 5 H 0.151990 6 H 0.169249 7 H 0.165426 8 H 0.176062 9 C -0.203511 10 Cl -0.020904 11 Cl -0.018332 12 H 0.164915 13 H 0.174592 14 H 0.194032 15 H 0.169393 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.047209 2 C 0.107004 3 C 0.047093 4 C 0.041442 9 C -0.203511 10 Cl -0.020904 11 Cl -0.018332 APT charges: 1 1 C -1.196812 2 C -0.289618 3 C -0.570136 4 C -1.222122 5 H 0.560223 6 H 0.426314 7 H 0.319652 8 H 0.449489 9 C -0.311190 10 Cl 0.036050 11 Cl 0.031979 12 H 0.434060 13 H 0.438424 14 H 0.250526 15 H 0.643162 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135299 2 C 0.144442 3 C -0.120647 4 C 0.084066 9 C -0.311190 10 Cl 0.036050 11 Cl 0.031979 Electronic spatial extent (au): = 1247.8371 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0340 Y= -0.8416 Z= -0.9805 Tot= 3.2977 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.8750 YY= -56.9258 ZZ= -55.4087 XY= -0.0279 XZ= 0.8648 YZ= -0.2541 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4718 YY= -0.5226 ZZ= 0.9945 XY= -0.0279 XZ= 0.8648 YZ= -0.2541 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1779 YYY= 3.0476 ZZZ= -6.5325 XYY= 1.2695 XXY= 3.2781 XXZ= -3.7727 XZZ= -2.3297 YZZ= -1.0992 YYZ= -1.9742 XYZ= 1.0650 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -863.2406 YYYY= -409.2569 ZZZZ= -339.9464 XXXY= -9.7788 XXXZ= -2.8057 YYYX= -3.6909 YYYZ= 0.7217 ZZZX= 4.2841 ZZZY= 3.8570 XXYY= -218.5848 XXZZ= -195.5730 YYZZ= -126.5480 XXYZ= 2.7570 YYXZ= -3.2107 ZZXY= -0.3557 N-N= 4.269216739822D+02 E-N=-3.492370361205D+03 KE= 1.110781114257D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 247.165 25.134 136.236 75.701 25.286 144.392 Calling FoFJK, ICntrl= 100127 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 -0.000002656 -0.000008983 -0.000004563 2 6 0.017381048 -0.016558554 0.010068392 3 6 -0.000026694 -0.000026936 -0.000017628 4 6 -0.000002107 -0.000009719 -0.000005921 5 1 0.000004575 0.000000470 0.000018617 6 1 0.000005711 -0.000017217 -0.000008321 7 1 -0.000010119 0.000011580 -0.000010698 8 1 -0.000002455 0.000014837 -0.000002062 9 6 -0.017334184 0.016534717 -0.010026417 10 17 0.000001371 0.000003616 -0.000015793 11 17 -0.000006063 0.000008544 0.000003931 12 1 -0.000008605 0.000038370 0.000002277 13 1 -0.000014280 0.000020941 -0.000000043 14 1 0.000021680 0.000008158 -0.000002930 15 1 -0.000007222 -0.000019824 0.000001161 ------------------------------------------------------------------- Cartesian Forces: Max 0.017381048 RMS 0.005481415 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022565946 RMS 0.005275242 Search for a saddle point. Step number 1 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02273 0.00181 0.00217 0.00861 0.01255 Eigenvalues --- 0.01635 0.03168 0.04664 0.04760 0.04832 Eigenvalues --- 0.05342 0.05939 0.06382 0.07192 0.09807 Eigenvalues --- 0.11260 0.11775 0.12519 0.12756 0.13828 Eigenvalues --- 0.13913 0.15324 0.15978 0.17128 0.19356 Eigenvalues --- 0.20058 0.22857 0.26582 0.30212 0.30642 Eigenvalues --- 0.33660 0.33836 0.34186 0.34400 0.34699 Eigenvalues --- 0.35112 0.35262 0.35833 0.41190 Eigenvectors required to have negative eigenvalues: R9 A14 A15 D25 A12 1 -0.83835 0.17624 0.13198 0.13046 -0.12994 D23 A23 D17 D18 D16 1 0.12908 0.12556 0.12541 0.12415 0.12342 RFO step: Lambda0=1.371874394D-02 Lambda=-1.29862729D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.036 Iteration 1 RMS(Cart)= 0.00318753 RMS(Int)= 0.00001097 Iteration 2 RMS(Cart)= 0.00001220 RMS(Int)= 0.00000611 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79994 0.00001 0.00000 0.00037 0.00037 2.80030 R2 2.06762 0.00000 0.00000 -0.00002 -0.00002 2.06760 R3 2.09781 -0.00000 0.00000 -0.00022 -0.00022 2.09759 R4 2.06924 -0.00000 0.00000 -0.00003 -0.00003 2.06921 R5 2.70701 -0.02000 0.00000 -0.00499 -0.00499 2.70202 R6 2.05771 -0.00000 0.00000 -0.00002 -0.00002 2.05770 R7 2.87592 -0.00001 0.00000 -0.00087 -0.00087 2.87505 R8 2.06178 0.00000 0.00000 -0.00027 -0.00027 2.06151 R9 3.49134 -0.02257 0.00000 0.01681 0.01681 3.50815 R10 2.07275 -0.00000 0.00000 0.00005 0.00005 2.07280 R11 2.06554 0.00000 0.00000 -0.00008 -0.00008 2.06546 R12 2.06730 0.00000 0.00000 -0.00002 -0.00002 2.06728 R13 3.39374 -0.00001 0.00000 0.00114 0.00114 3.39489 R14 3.39404 -0.00001 0.00000 0.00110 0.00110 3.39514 A1 1.97628 -0.00000 0.00000 -0.00001 -0.00001 1.97628 A2 1.90586 0.00001 0.00000 -0.00028 -0.00028 1.90558 A3 1.94446 -0.00000 0.00000 -0.00000 -0.00000 1.94446 A4 1.85933 -0.00000 0.00000 0.00032 0.00032 1.85965 A5 1.90791 -0.00000 0.00000 -0.00012 -0.00012 1.90779 A6 1.86476 -0.00000 0.00000 0.00011 0.00011 1.86487 A7 2.17969 -0.00000 0.00000 0.00104 0.00103 2.18072 A8 2.03597 0.00000 0.00000 -0.00031 -0.00031 2.03566 A9 2.03610 0.00000 0.00000 0.00023 0.00023 2.03633 A10 2.08659 0.00612 0.00000 0.00357 0.00355 2.09014 A11 1.96128 0.00174 0.00000 0.00255 0.00252 1.96380 A12 1.92817 -0.01998 0.00000 -0.00562 -0.00561 1.92255 A13 1.96409 -0.00362 0.00000 0.00225 0.00223 1.96632 A14 1.79190 0.01104 0.00000 -0.00181 -0.00180 1.79010 A15 1.67724 0.00331 0.00000 -0.00382 -0.00381 1.67343 A16 1.92521 -0.00000 0.00000 -0.00019 -0.00019 1.92502 A17 1.91499 -0.00000 0.00000 0.00028 0.00028 1.91527 A18 1.95378 0.00000 0.00000 0.00009 0.00009 1.95388 A19 1.89951 0.00000 0.00000 -0.00018 -0.00018 1.89934 A20 1.88785 0.00000 0.00000 -0.00004 -0.00004 1.88781 A21 1.88116 0.00000 0.00000 0.00002 0.00002 1.88117 A22 1.95719 -0.00000 0.00000 -0.00232 -0.00233 1.95486 A23 1.96018 -0.00002 0.00000 -0.00153 -0.00153 1.95865 A24 1.91426 0.00000 0.00000 -0.00138 -0.00139 1.91287 D1 -0.67138 -0.00002 0.00000 0.00273 0.00273 -0.66865 D2 2.74675 -0.00002 0.00000 -0.00141 -0.00141 2.74534 D3 1.39707 -0.00002 0.00000 0.00294 0.00294 1.40000 D4 -1.46799 -0.00002 0.00000 -0.00120 -0.00120 -1.46919 D5 -2.83047 -0.00002 0.00000 0.00289 0.00289 -2.82758 D6 0.58766 -0.00002 0.00000 -0.00124 -0.00124 0.58641 D7 0.60252 -0.00024 0.00000 -0.00834 -0.00835 0.59417 D8 2.96252 0.00305 0.00000 0.00257 0.00257 2.96510 D9 -1.46988 -0.00282 0.00000 -0.00371 -0.00371 -1.47359 D10 -2.81563 -0.00024 0.00000 -0.00428 -0.00429 -2.81992 D11 -0.45563 0.00306 0.00000 0.00663 0.00663 -0.44900 D12 1.39516 -0.00282 0.00000 0.00035 0.00035 1.39550 D13 1.08942 0.00628 0.00000 0.00626 0.00627 1.09569 D14 -3.10132 0.00628 0.00000 0.00611 0.00611 -3.09520 D15 -1.01362 0.00628 0.00000 0.00638 0.00639 -1.00724 D16 -1.26943 0.00078 0.00000 -0.00479 -0.00479 -1.27422 D17 0.82302 0.00078 0.00000 -0.00494 -0.00494 0.81808 D18 2.91071 0.00078 0.00000 -0.00467 -0.00467 2.90604 D19 -3.05299 -0.00703 0.00000 -0.00034 -0.00034 -3.05333 D20 -0.96054 -0.00703 0.00000 -0.00049 -0.00049 -0.96103 D21 1.12715 -0.00703 0.00000 -0.00022 -0.00022 1.12693 D22 -1.22089 0.00189 0.00000 0.00279 0.00279 -1.21810 D23 0.94418 0.00188 0.00000 -0.00200 -0.00200 0.94218 D24 2.81820 -0.00111 0.00000 0.00293 0.00292 2.82112 D25 -1.29991 -0.00113 0.00000 -0.00186 -0.00186 -1.30177 D26 0.81501 -0.00075 0.00000 0.00210 0.00210 0.81711 D27 2.98008 -0.00076 0.00000 -0.00269 -0.00268 2.97740 Item Value Threshold Converged? Maximum Force 0.022566 0.000015 NO RMS Force 0.005275 0.000010 NO Maximum Displacement 0.010729 0.000060 NO RMS Displacement 0.003192 0.000040 NO Predicted change in Energy= 2.735315D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000575 -0.001018 0.000629 2 6 0 0.001548 -0.001194 1.482486 3 6 0 1.174098 0.005677 2.300742 4 6 0 2.415216 0.752540 1.835436 5 1 0 2.202944 1.825016 1.746667 6 1 0 3.223313 0.611576 2.557753 7 1 0 2.768579 0.393333 0.864433 8 1 0 0.947922 0.181147 3.353415 9 6 0 1.805734 -1.725159 2.527863 10 17 0 0.714651 -2.709727 3.561094 11 17 0 2.070157 -2.563094 0.960754 12 1 0 -0.934004 -0.268695 1.971219 13 1 0 0.785471 0.626995 -0.431402 14 1 0 0.184661 -1.033013 -0.364320 15 1 0 -0.971118 0.308132 -0.398391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481857 0.000000 3 C 2.582193 1.429847 0.000000 4 C 3.124877 2.553131 1.521409 0.000000 5 H 3.351638 2.872451 2.162294 1.096879 0.000000 6 H 4.159350 3.451298 2.152313 1.092993 1.780856 7 H 2.926348 2.862534 2.180740 1.093957 1.774259 8 H 3.488814 2.104578 1.090902 2.187167 2.618974 9 C 3.552207 2.705542 1.856433 2.643844 3.656745 10 Cl 4.530333 3.487876 3.028696 4.225767 5.105982 11 Cl 3.430633 3.333869 3.032668 3.446384 4.459910 12 H 2.197342 1.088886 2.151269 3.504087 3.778159 13 H 1.094127 2.161510 2.828724 2.794706 2.861550 14 H 1.109995 2.123411 3.026618 3.605897 4.086326 15 H 1.094979 2.139968 3.461033 4.081022 4.120301 6 7 8 9 10 6 H 0.000000 7 H 1.766846 0.000000 8 H 2.448623 3.091092 0.000000 9 C 2.733269 2.860433 2.247528 0.000000 10 Cl 4.281487 4.595605 2.907696 1.796497 0.000000 11 Cl 3.736135 3.039331 3.809869 1.796631 2.936097 12 H 4.289776 3.920762 2.377913 3.152349 3.347298 13 H 3.857247 2.380441 3.814448 3.915458 5.203725 14 H 4.525106 3.197018 3.984759 3.386984 4.301294 15 H 5.140440 3.948077 4.216028 4.517537 5.256122 11 12 13 14 15 11 Cl 0.000000 12 H 3.912836 0.000000 13 H 3.710146 3.087303 0.000000 14 H 2.766236 2.700062 1.766663 0.000000 15 H 4.397792 2.439089 1.785601 1.770779 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 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 -2.186818 0.382032 -1.317948 2 6 0 -1.367591 -0.781763 -0.905214 3 6 0 -0.843804 -0.989887 0.408862 4 6 0 -1.639687 -0.528796 1.620741 5 1 0 -2.593719 -1.067162 1.676671 6 1 0 -1.070119 -0.724836 2.532769 7 1 0 -1.854658 0.543236 1.585015 8 1 0 -0.422672 -1.987968 0.537508 9 6 0 0.761271 -0.078910 0.609348 10 17 0 2.078408 -0.812937 -0.367257 11 17 0 0.608691 1.664268 0.202000 12 1 0 -0.936871 -1.383433 -1.704055 13 1 0 -2.895629 0.705106 -0.549622 14 1 0 -1.519041 1.246377 -1.515610 15 1 0 -2.728205 0.180014 -2.248038 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0080066 1.2103420 1.0641136 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 426.8147564561 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 4.54D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 -0.002102 0.001002 0.000635 Ang= -0.28 deg. 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) = -1115.61198738 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0043 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 0.000002319 0.000039127 0.000004110 2 6 0.016807512 -0.016156280 0.009715982 3 6 0.000005361 -0.000084320 0.000054881 4 6 0.000024594 -0.000060383 -0.000022180 5 1 0.000004882 0.000000983 0.000022630 6 1 0.000006339 -0.000018626 -0.000008328 7 1 -0.000016587 0.000016420 -0.000014869 8 1 0.000019376 0.000028040 0.000002992 9 6 -0.016893335 0.016166516 -0.009776106 10 17 0.000012501 0.000004660 0.000003237 11 17 0.000039839 0.000015388 0.000019269 12 1 -0.000007000 0.000038092 0.000003080 13 1 -0.000008647 0.000014522 -0.000000736 14 1 0.000008842 0.000006695 -0.000007957 15 1 -0.000005996 -0.000010833 0.000003997 ------------------------------------------------------------------- Cartesian Forces: Max 0.016893335 RMS 0.005333865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022015909 RMS 0.005120935 Search for a saddle point. Step number 2 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02297 0.00181 0.00217 0.00862 0.01255 Eigenvalues --- 0.01637 0.03160 0.04664 0.04760 0.04833 Eigenvalues --- 0.05343 0.05939 0.06383 0.07197 0.09803 Eigenvalues --- 0.11261 0.11773 0.12519 0.12756 0.13828 Eigenvalues --- 0.13914 0.15324 0.15978 0.17128 0.19356 Eigenvalues --- 0.20059 0.22857 0.26582 0.30212 0.30642 Eigenvalues --- 0.33660 0.33836 0.34186 0.34400 0.34699 Eigenvalues --- 0.35112 0.35262 0.35833 0.41197 Eigenvectors required to have negative eigenvalues: R9 A14 A15 D25 A12 1 -0.83967 0.17517 0.13172 0.12947 -0.12862 D23 D17 A23 D18 D16 1 0.12835 0.12580 0.12498 0.12416 0.12369 RFO step: Lambda0=1.318718342D-02 Lambda=-1.24296849D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.037 Iteration 1 RMS(Cart)= 0.00317665 RMS(Int)= 0.00001091 Iteration 2 RMS(Cart)= 0.00001219 RMS(Int)= 0.00000610 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80030 0.00000 0.00000 0.00038 0.00038 2.80068 R2 2.06760 0.00000 0.00000 -0.00002 -0.00002 2.06758 R3 2.09759 0.00000 0.00000 -0.00023 -0.00023 2.09736 R4 2.06921 -0.00000 0.00000 -0.00003 -0.00003 2.06918 R5 2.70202 -0.01926 0.00000 -0.00490 -0.00490 2.69712 R6 2.05770 -0.00000 0.00000 -0.00002 -0.00002 2.05768 R7 2.87505 -0.00001 0.00000 -0.00088 -0.00088 2.87417 R8 2.06151 0.00000 0.00000 -0.00027 -0.00027 2.06123 R9 3.50815 -0.02202 0.00000 0.01685 0.01685 3.52500 R10 2.07280 -0.00000 0.00000 0.00006 0.00006 2.07286 R11 2.06546 0.00000 0.00000 -0.00008 -0.00008 2.06538 R12 2.06728 0.00000 0.00000 -0.00002 -0.00002 2.06726 R13 3.39489 -0.00001 0.00000 0.00111 0.00111 3.39600 R14 3.39514 -0.00002 0.00000 0.00106 0.00106 3.39620 A1 1.97628 0.00000 0.00000 -0.00001 -0.00001 1.97627 A2 1.90558 0.00001 0.00000 -0.00025 -0.00025 1.90533 A3 1.94446 -0.00001 0.00000 -0.00001 -0.00001 1.94444 A4 1.85965 -0.00000 0.00000 0.00032 0.00032 1.85997 A5 1.90779 0.00000 0.00000 -0.00013 -0.00013 1.90767 A6 1.86487 -0.00000 0.00000 0.00009 0.00009 1.86496 A7 2.18072 0.00000 0.00000 0.00102 0.00102 2.18174 A8 2.03566 0.00000 0.00000 -0.00031 -0.00031 2.03535 A9 2.03633 -0.00000 0.00000 0.00023 0.00023 2.03656 A10 2.09014 0.00591 0.00000 0.00351 0.00349 2.09363 A11 1.96380 0.00163 0.00000 0.00253 0.00250 1.96630 A12 1.92255 -0.01940 0.00000 -0.00567 -0.00567 1.91689 A13 1.96632 -0.00349 0.00000 0.00224 0.00222 1.96854 A14 1.79010 0.01075 0.00000 -0.00177 -0.00177 1.78833 A15 1.67343 0.00321 0.00000 -0.00381 -0.00381 1.66962 A16 1.92502 -0.00001 0.00000 -0.00020 -0.00020 1.92482 A17 1.91527 -0.00000 0.00000 0.00030 0.00030 1.91557 A18 1.95388 -0.00000 0.00000 0.00009 0.00009 1.95397 A19 1.89934 0.00000 0.00000 -0.00018 -0.00018 1.89915 A20 1.88781 0.00000 0.00000 -0.00005 -0.00005 1.88776 A21 1.88117 0.00000 0.00000 0.00003 0.00003 1.88120 A22 1.95486 0.00001 0.00000 -0.00231 -0.00231 1.95255 A23 1.95865 0.00004 0.00000 -0.00147 -0.00148 1.95717 A24 1.91287 0.00001 0.00000 -0.00135 -0.00136 1.91152 D1 -0.66865 -0.00000 0.00000 0.00279 0.00279 -0.66587 D2 2.74534 -0.00003 0.00000 -0.00138 -0.00138 2.74396 D3 1.40000 0.00000 0.00000 0.00302 0.00302 1.40302 D4 -1.46919 -0.00002 0.00000 -0.00115 -0.00115 -1.47034 D5 -2.82758 -0.00000 0.00000 0.00297 0.00297 -2.82462 D6 0.58641 -0.00002 0.00000 -0.00120 -0.00120 0.58522 D7 0.59417 -0.00029 0.00000 -0.00845 -0.00846 0.58571 D8 2.96510 0.00297 0.00000 0.00255 0.00255 2.96765 D9 -1.47359 -0.00275 0.00000 -0.00377 -0.00377 -1.47736 D10 -2.81992 -0.00027 0.00000 -0.00436 -0.00437 -2.82429 D11 -0.44900 0.00299 0.00000 0.00664 0.00664 -0.44235 D12 1.39550 -0.00273 0.00000 0.00032 0.00032 1.39583 D13 1.09569 0.00611 0.00000 0.00635 0.00635 1.10204 D14 -3.09520 0.00611 0.00000 0.00618 0.00619 -3.08901 D15 -1.00724 0.00611 0.00000 0.00648 0.00648 -1.00075 D16 -1.27422 0.00077 0.00000 -0.00479 -0.00479 -1.27901 D17 0.81808 0.00077 0.00000 -0.00495 -0.00495 0.81313 D18 2.90604 0.00077 0.00000 -0.00465 -0.00465 2.90139 D19 -3.05333 -0.00684 0.00000 -0.00035 -0.00035 -3.05368 D20 -0.96103 -0.00684 0.00000 -0.00051 -0.00051 -0.96154 D21 1.12693 -0.00684 0.00000 -0.00021 -0.00021 1.12672 D22 -1.21810 0.00180 0.00000 0.00271 0.00271 -1.21540 D23 0.94218 0.00185 0.00000 -0.00195 -0.00195 0.94024 D24 2.82112 -0.00111 0.00000 0.00289 0.00288 2.82401 D25 -1.30177 -0.00105 0.00000 -0.00177 -0.00177 -1.30355 D26 0.81711 -0.00072 0.00000 0.00205 0.00205 0.81916 D27 2.97740 -0.00066 0.00000 -0.00261 -0.00260 2.97479 Item Value Threshold Converged? Maximum Force 0.022016 0.000015 NO RMS Force 0.005121 0.000010 NO Maximum Displacement 0.010718 0.000060 NO RMS Displacement 0.003181 0.000040 NO Predicted change in Energy= 2.860761D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001170 -0.002013 0.001257 2 6 0 0.003102 -0.002398 1.483312 3 6 0 1.173159 0.011349 2.300522 4 6 0 2.415768 0.754815 1.835276 5 1 0 2.205860 1.827746 1.746030 6 1 0 3.223492 0.612587 2.557696 7 1 0 2.768471 0.394484 0.864461 8 1 0 0.947998 0.182587 3.353960 9 6 0 1.806500 -1.728368 2.528120 10 17 0 0.709637 -2.710746 3.558333 11 17 0 2.066221 -2.565246 0.959020 12 1 0 -0.931781 -0.271721 1.972304 13 1 0 0.783762 0.628573 -0.431179 14 1 0 0.188092 -1.033380 -0.363660 15 1 0 -0.971704 0.304248 -0.397074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482056 0.000000 3 C 2.580766 1.427254 0.000000 4 C 3.125171 2.553078 1.520945 0.000000 5 H 3.354535 2.875864 2.161766 1.096909 0.000000 6 H 4.158903 3.450134 2.152091 1.092950 1.780728 7 H 2.925797 2.861426 2.180386 1.093946 1.774242 8 H 3.488722 2.103895 1.090758 2.188195 2.621871 9 C 3.553105 2.706075 1.865352 2.649044 3.662936 10 Cl 4.526804 3.484259 3.034262 4.229648 5.110875 11 Cl 3.428106 3.331596 3.039084 3.451494 4.465116 12 H 2.197309 1.088877 2.149099 3.504088 3.782030 13 H 1.094116 2.161673 2.827505 2.795746 2.863671 14 H 1.109875 2.123311 3.026496 3.604927 4.087569 15 H 1.094965 2.140123 3.458793 4.081833 4.124422 6 7 8 9 10 6 H 0.000000 7 H 1.766821 0.000000 8 H 2.448838 3.091379 0.000000 9 C 2.736569 2.863502 2.251840 0.000000 10 Cl 4.285474 4.597630 2.910320 1.797085 0.000000 11 Cl 3.740811 3.043369 3.812709 1.797191 2.935629 12 H 4.288470 3.919567 2.376750 3.151021 3.340448 13 H 3.858227 2.381712 3.814860 3.919007 5.203149 14 H 4.522962 3.194595 3.984562 3.385948 4.297394 15 H 5.140566 3.948231 4.215485 4.517378 5.249985 11 12 13 14 15 11 Cl 0.000000 12 H 3.908327 0.000000 13 H 3.711851 3.087126 0.000000 14 H 2.761062 2.700179 1.766769 0.000000 15 H 4.393401 2.438705 1.785501 1.770732 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 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 -2.180961 0.390725 -1.320236 2 6 0 -1.364167 -0.775687 -0.909355 3 6 0 -0.851058 -0.993850 0.404486 4 6 0 -1.647011 -0.534925 1.616558 5 1 0 -2.602407 -1.071239 1.669404 6 1 0 -1.079355 -0.735382 2.528767 7 1 0 -1.859462 0.537703 1.584126 8 1 0 -0.427622 -1.991194 0.530020 9 6 0 0.762370 -0.081281 0.613301 10 17 0 2.077611 -0.813540 -0.368257 11 17 0 0.611036 1.663207 0.208635 12 1 0 -0.930145 -1.373423 -1.709348 13 1 0 -2.894158 0.709514 -0.554199 14 1 0 -1.511779 1.255765 -1.509244 15 1 0 -2.717111 0.194020 -2.254474 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0063383 1.2100414 1.0638626 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 426.7069231396 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 4.51D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 -0.002059 0.000996 0.000657 Ang= -0.27 deg. 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) = -1115.61195819 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0043 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 0.000006530 0.000083825 0.000011657 2 6 0.016231383 -0.015756671 0.009361311 3 6 0.000035742 -0.000118417 0.000124451 4 6 0.000051427 -0.000108967 -0.000036103 5 1 0.000005605 0.000001466 0.000026831 6 1 0.000007814 -0.000020428 -0.000008418 7 1 -0.000021805 0.000021166 -0.000018831 8 1 0.000042262 0.000040519 0.000009415 9 6 -0.016452176 0.015781749 -0.009524065 10 17 0.000025259 0.000005608 0.000021281 11 17 0.000085563 0.000021969 0.000035549 12 1 -0.000005424 0.000036073 0.000003760 13 1 -0.000003240 0.000008784 -0.000001100 14 1 -0.000003993 0.000004610 -0.000012813 15 1 -0.000004946 -0.000001288 0.000007075 ------------------------------------------------------------------- Cartesian Forces: Max 0.016452176 RMS 0.005185197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021449452 RMS 0.004965960 Search for a saddle point. Step number 3 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02355 0.00181 0.00217 0.00862 0.01254 Eigenvalues --- 0.01641 0.03148 0.04664 0.04760 0.04834 Eigenvalues --- 0.05345 0.05939 0.06383 0.07204 0.09799 Eigenvalues --- 0.11261 0.11773 0.12519 0.12756 0.13828 Eigenvalues --- 0.13913 0.15323 0.15977 0.17128 0.19356 Eigenvalues --- 0.20059 0.22857 0.26582 0.30212 0.30642 Eigenvalues --- 0.33660 0.33837 0.34186 0.34400 0.34699 Eigenvalues --- 0.35112 0.35262 0.35833 0.41201 Eigenvectors required to have negative eigenvalues: R9 A14 A15 D25 D17 1 -0.84196 0.17418 0.13132 0.12691 0.12632 A12 D23 D18 D16 A23 1 -0.12608 0.12591 0.12444 0.12406 0.12357 RFO step: Lambda0=1.254963029D-02 Lambda=-1.19031363D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.038 Iteration 1 RMS(Cart)= 0.00318792 RMS(Int)= 0.00001096 Iteration 2 RMS(Cart)= 0.00001244 RMS(Int)= 0.00000618 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80068 -0.00000 0.00000 0.00039 0.00039 2.80107 R2 2.06758 0.00000 0.00000 -0.00002 -0.00002 2.06756 R3 2.09736 0.00000 0.00000 -0.00023 -0.00023 2.09713 R4 2.06918 0.00000 0.00000 -0.00002 -0.00002 2.06916 R5 2.69712 -0.01851 0.00000 -0.00478 -0.00478 2.69234 R6 2.05768 -0.00000 0.00000 -0.00002 -0.00002 2.05766 R7 2.87417 -0.00001 0.00000 -0.00088 -0.00088 2.87329 R8 2.06123 0.00001 0.00000 -0.00027 -0.00027 2.06096 R9 3.52500 -0.02145 0.00000 0.01688 0.01688 3.54188 R10 2.07286 -0.00000 0.00000 0.00006 0.00006 2.07291 R11 2.06538 0.00000 0.00000 -0.00008 -0.00008 2.06530 R12 2.06726 0.00000 0.00000 -0.00002 -0.00002 2.06724 R13 3.39600 -0.00001 0.00000 0.00105 0.00105 3.39705 R14 3.39620 -0.00003 0.00000 0.00097 0.00097 3.39717 A1 1.97627 0.00000 0.00000 -0.00002 -0.00002 1.97625 A2 1.90533 0.00002 0.00000 -0.00019 -0.00019 1.90514 A3 1.94444 -0.00001 0.00000 -0.00004 -0.00004 1.94440 A4 1.85997 -0.00000 0.00000 0.00033 0.00033 1.86030 A5 1.90767 0.00000 0.00000 -0.00014 -0.00014 1.90753 A6 1.86496 -0.00001 0.00000 0.00008 0.00008 1.86504 A7 2.18174 0.00001 0.00000 0.00102 0.00101 2.18275 A8 2.03535 0.00000 0.00000 -0.00030 -0.00030 2.03505 A9 2.03656 -0.00001 0.00000 0.00022 0.00022 2.03678 A10 2.09363 0.00570 0.00000 0.00349 0.00347 2.09709 A11 1.96630 0.00153 0.00000 0.00252 0.00249 1.96878 A12 1.91689 -0.01882 0.00000 -0.00583 -0.00583 1.91106 A13 1.96854 -0.00337 0.00000 0.00222 0.00219 1.97073 A14 1.78833 0.01045 0.00000 -0.00172 -0.00171 1.78662 A15 1.66962 0.00310 0.00000 -0.00379 -0.00379 1.66583 A16 1.92482 -0.00001 0.00000 -0.00020 -0.00020 1.92462 A17 1.91557 0.00000 0.00000 0.00031 0.00031 1.91589 A18 1.95397 -0.00000 0.00000 0.00010 0.00010 1.95406 A19 1.89915 0.00000 0.00000 -0.00019 -0.00019 1.89896 A20 1.88776 0.00000 0.00000 -0.00005 -0.00005 1.88770 A21 1.88120 0.00001 0.00000 0.00003 0.00003 1.88124 A22 1.95255 0.00003 0.00000 -0.00225 -0.00225 1.95030 A23 1.95717 0.00010 0.00000 -0.00137 -0.00137 1.95580 A24 1.91152 0.00001 0.00000 -0.00129 -0.00130 1.91022 D1 -0.66587 0.00001 0.00000 0.00287 0.00287 -0.66300 D2 2.74396 -0.00003 0.00000 -0.00134 -0.00134 2.74262 D3 1.40302 0.00002 0.00000 0.00315 0.00315 1.40616 D4 -1.47034 -0.00002 0.00000 -0.00107 -0.00107 -1.47140 D5 -2.82462 0.00002 0.00000 0.00310 0.00310 -2.82152 D6 0.58522 -0.00002 0.00000 -0.00111 -0.00111 0.58410 D7 0.58571 -0.00034 0.00000 -0.00864 -0.00865 0.57706 D8 2.96765 0.00288 0.00000 0.00251 0.00252 2.97017 D9 -1.47736 -0.00269 0.00000 -0.00387 -0.00387 -1.48123 D10 -2.82429 -0.00029 0.00000 -0.00450 -0.00451 -2.82880 D11 -0.44235 0.00293 0.00000 0.00665 0.00666 -0.43569 D12 1.39583 -0.00265 0.00000 0.00027 0.00027 1.39610 D13 1.10204 0.00594 0.00000 0.00651 0.00651 1.10855 D14 -3.08901 0.00594 0.00000 0.00634 0.00634 -3.08267 D15 -1.00075 0.00595 0.00000 0.00665 0.00666 -0.99409 D16 -1.27901 0.00076 0.00000 -0.00478 -0.00478 -1.28379 D17 0.81313 0.00076 0.00000 -0.00495 -0.00495 0.80817 D18 2.90139 0.00076 0.00000 -0.00464 -0.00464 2.89675 D19 -3.05368 -0.00665 0.00000 -0.00038 -0.00038 -3.05406 D20 -0.96154 -0.00665 0.00000 -0.00055 -0.00055 -0.96209 D21 1.12672 -0.00665 0.00000 -0.00023 -0.00023 1.12648 D22 -1.21540 0.00170 0.00000 0.00263 0.00263 -1.21277 D23 0.94024 0.00182 0.00000 -0.00179 -0.00179 0.93845 D24 2.82401 -0.00111 0.00000 0.00284 0.00284 2.82684 D25 -1.30355 -0.00098 0.00000 -0.00157 -0.00158 -1.30512 D26 0.81916 -0.00069 0.00000 0.00199 0.00199 0.82116 D27 2.97479 -0.00057 0.00000 -0.00243 -0.00242 2.97237 Item Value Threshold Converged? Maximum Force 0.021449 0.000015 NO RMS Force 0.004966 0.000010 NO Maximum Displacement 0.010803 0.000060 NO RMS Displacement 0.003192 0.000040 NO Predicted change in Energy= 2.501272D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001769 -0.003021 0.001879 2 6 0 0.004659 -0.003637 1.484137 3 6 0 1.172237 0.017066 2.300332 4 6 0 2.416329 0.757104 1.835112 5 1 0 2.208800 1.830491 1.745409 6 1 0 3.223706 0.613600 2.557607 7 1 0 2.768327 0.395659 0.864468 8 1 0 0.948119 0.184080 3.354522 9 6 0 1.807130 -1.731609 2.528344 10 17 0 0.704575 -2.711759 3.555566 11 17 0 2.062377 -2.567430 0.957357 12 1 0 -0.929528 -0.274845 1.973393 13 1 0 0.782034 0.630162 -0.430938 14 1 0 0.191497 -1.033725 -0.363086 15 1 0 -0.972285 0.300381 -0.395724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482260 0.000000 3 C 2.579396 1.424725 0.000000 4 C 3.125481 2.553049 1.520477 0.000000 5 H 3.357477 2.879327 2.161230 1.096939 0.000000 6 H 4.158467 3.448997 2.151876 1.092909 1.780596 7 H 2.925209 2.860295 2.180032 1.093935 1.774224 8 H 3.488668 2.103259 1.090615 2.189202 2.624734 9 C 3.553923 2.706503 1.874284 2.654314 3.669180 10 Cl 4.523261 3.480607 3.039869 4.233565 5.115799 11 Cl 3.425673 3.329374 3.045578 3.456626 4.470367 12 H 2.197286 1.088867 2.146979 3.504112 3.785963 13 H 1.094105 2.161833 2.826301 2.796787 2.865822 14 H 1.109751 2.123257 3.026517 3.604028 4.088887 15 H 1.094953 2.140263 3.456582 4.082638 4.128558 6 7 8 9 10 6 H 0.000000 7 H 1.766801 0.000000 8 H 2.449053 3.091649 0.000000 9 C 2.739991 2.866644 2.256177 0.000000 10 Cl 4.289518 4.599688 2.913008 1.797640 0.000000 11 Cl 3.745456 3.047440 3.815597 1.797706 2.935157 12 H 4.287190 3.918344 2.375645 3.149513 3.333484 13 H 3.859201 2.382945 3.815270 3.922516 5.202562 14 H 4.520887 3.192191 3.984487 3.384919 4.293586 15 H 5.140682 3.948334 4.214953 4.517113 5.243810 11 12 13 14 15 11 Cl 0.000000 12 H 3.903815 0.000000 13 H 3.713656 3.086955 0.000000 14 H 2.756086 2.700320 1.766878 0.000000 15 H 4.389116 2.438325 1.785394 1.770676 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 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 -2.175065 0.399286 -1.322568 2 6 0 -1.360736 -0.769690 -0.913351 3 6 0 -0.858394 -0.997720 0.400230 4 6 0 -1.654410 -0.540694 1.612392 5 1 0 -2.611174 -1.074914 1.662259 6 1 0 -1.088697 -0.745394 2.524816 7 1 0 -1.864328 0.532511 1.583038 8 1 0 -0.432695 -1.994303 0.522880 9 6 0 0.763425 -0.083610 0.617137 10 17 0 2.076775 -0.814274 -0.369144 11 17 0 0.613489 1.662136 0.215096 12 1 0 -0.923356 -1.363610 -1.714343 13 1 0 -2.892652 0.713937 -0.558938 14 1 0 -1.504551 1.264948 -1.503089 15 1 0 -2.705952 0.207727 -2.260857 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0046630 1.2097288 1.0635923 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 426.5988602235 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 4.49D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001987 0.001000 0.000680 Ang= -0.27 deg. 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) = -1115.61193255 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0043 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 0.000010263 0.000126252 0.000018571 2 6 0.015663199 -0.015354279 0.009012957 3 6 0.000056500 -0.000146968 0.000184204 4 6 0.000076977 -0.000155395 -0.000048549 5 1 0.000006415 0.000002133 0.000031080 6 1 0.000009170 -0.000022257 -0.000008601 7 1 -0.000026926 0.000026008 -0.000022666 8 1 0.000064626 0.000052588 0.000015692 9 6 -0.016003719 0.015391091 -0.009266381 10 17 0.000036855 0.000006480 0.000037673 11 17 0.000128219 0.000028175 0.000050699 12 1 -0.000003677 0.000032979 0.000004219 13 1 0.000002210 0.000002858 -0.000001500 14 1 -0.000016414 0.000002190 -0.000017148 15 1 -0.000003698 0.000008142 0.000009750 ------------------------------------------------------------------- Cartesian Forces: Max 0.016003719 RMS 0.005036172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020875187 RMS 0.004811221 Search for a saddle point. Step number 4 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02406 0.00181 0.00217 0.00862 0.01254 Eigenvalues --- 0.01645 0.03136 0.04663 0.04760 0.04834 Eigenvalues --- 0.05347 0.05939 0.06384 0.07211 0.09794 Eigenvalues --- 0.11260 0.11773 0.12519 0.12756 0.13828 Eigenvalues --- 0.13913 0.15323 0.15977 0.17127 0.19356 Eigenvalues --- 0.20059 0.22856 0.26581 0.30213 0.30642 Eigenvalues --- 0.33661 0.33837 0.34186 0.34400 0.34699 Eigenvalues --- 0.35112 0.35262 0.35833 0.41205 Eigenvectors required to have negative eigenvalues: R9 A14 A15 D17 D18 1 -0.84403 0.17323 0.13089 0.12679 0.12473 D25 D16 A12 D23 A23 1 0.12461 0.12440 -0.12370 0.12369 0.12227 RFO step: Lambda0=1.193142563D-02 Lambda=-1.13858106D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.039 Iteration 1 RMS(Cart)= 0.00319946 RMS(Int)= 0.00001101 Iteration 2 RMS(Cart)= 0.00001268 RMS(Int)= 0.00000626 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80107 -0.00000 0.00000 0.00039 0.00039 2.80146 R2 2.06756 0.00000 0.00000 -0.00002 -0.00002 2.06754 R3 2.09713 0.00000 0.00000 -0.00024 -0.00024 2.09688 R4 2.06916 0.00000 0.00000 -0.00002 -0.00002 2.06914 R5 2.69234 -0.01778 0.00000 -0.00466 -0.00466 2.68768 R6 2.05766 -0.00000 0.00000 -0.00002 -0.00002 2.05764 R7 2.87329 -0.00001 0.00000 -0.00089 -0.00089 2.87240 R8 2.06096 0.00001 0.00000 -0.00027 -0.00027 2.06069 R9 3.54188 -0.02088 0.00000 0.01690 0.01690 3.55879 R10 2.07291 0.00000 0.00000 0.00006 0.00006 2.07297 R11 2.06530 0.00000 0.00000 -0.00007 -0.00007 2.06522 R12 2.06724 0.00000 0.00000 -0.00002 -0.00002 2.06722 R13 3.39705 -0.00000 0.00000 0.00099 0.00099 3.39804 R14 3.39717 -0.00004 0.00000 0.00089 0.00089 3.39806 A1 1.97625 0.00000 0.00000 -0.00003 -0.00003 1.97623 A2 1.90514 0.00003 0.00000 -0.00013 -0.00013 1.90501 A3 1.94440 -0.00002 0.00000 -0.00007 -0.00007 1.94433 A4 1.86030 -0.00001 0.00000 0.00034 0.00034 1.86064 A5 1.90753 0.00000 0.00000 -0.00015 -0.00015 1.90737 A6 1.86504 -0.00001 0.00000 0.00007 0.00007 1.86511 A7 2.18275 0.00002 0.00000 0.00101 0.00101 2.18376 A8 2.03505 0.00000 0.00000 -0.00029 -0.00029 2.03476 A9 2.03678 -0.00001 0.00000 0.00022 0.00021 2.03700 A10 2.09709 0.00549 0.00000 0.00347 0.00344 2.10053 A11 1.96878 0.00144 0.00000 0.00251 0.00248 1.97126 A12 1.91106 -0.01824 0.00000 -0.00599 -0.00598 1.90508 A13 1.97073 -0.00326 0.00000 0.00219 0.00217 1.97290 A14 1.78662 0.01015 0.00000 -0.00167 -0.00166 1.78496 A15 1.66583 0.00300 0.00000 -0.00377 -0.00377 1.66207 A16 1.92462 -0.00001 0.00000 -0.00021 -0.00021 1.92441 A17 1.91589 0.00000 0.00000 0.00032 0.00032 1.91621 A18 1.95406 -0.00000 0.00000 0.00010 0.00010 1.95416 A19 1.89896 0.00000 0.00000 -0.00020 -0.00020 1.89876 A20 1.88770 0.00000 0.00000 -0.00006 -0.00006 1.88765 A21 1.88124 0.00001 0.00000 0.00004 0.00004 1.88128 A22 1.95030 0.00005 0.00000 -0.00218 -0.00219 1.94811 A23 1.95580 0.00016 0.00000 -0.00127 -0.00127 1.95453 A24 1.91022 0.00002 0.00000 -0.00123 -0.00124 1.90898 D1 -0.66300 0.00003 0.00000 0.00295 0.00295 -0.66005 D2 2.74262 -0.00003 0.00000 -0.00131 -0.00131 2.74131 D3 1.40616 0.00005 0.00000 0.00327 0.00327 1.40943 D4 -1.47140 -0.00002 0.00000 -0.00099 -0.00099 -1.47239 D5 -2.82152 0.00004 0.00000 0.00323 0.00323 -2.81829 D6 0.58410 -0.00003 0.00000 -0.00103 -0.00103 0.58308 D7 0.57706 -0.00039 0.00000 -0.00883 -0.00884 0.56822 D8 2.97017 0.00279 0.00000 0.00248 0.00248 2.97265 D9 -1.48123 -0.00263 0.00000 -0.00396 -0.00397 -1.48519 D10 -2.82880 -0.00032 0.00000 -0.00463 -0.00464 -2.83344 D11 -0.43569 0.00286 0.00000 0.00667 0.00668 -0.42901 D12 1.39610 -0.00256 0.00000 0.00023 0.00023 1.39633 D13 1.10855 0.00577 0.00000 0.00667 0.00667 1.11523 D14 -3.08267 0.00577 0.00000 0.00649 0.00650 -3.07617 D15 -0.99409 0.00578 0.00000 0.00682 0.00682 -0.98727 D16 -1.28379 0.00075 0.00000 -0.00477 -0.00478 -1.28857 D17 0.80817 0.00075 0.00000 -0.00495 -0.00495 0.80322 D18 2.89675 0.00075 0.00000 -0.00462 -0.00463 2.89212 D19 -3.05406 -0.00646 0.00000 -0.00040 -0.00040 -3.05446 D20 -0.96209 -0.00646 0.00000 -0.00058 -0.00058 -0.96267 D21 1.12648 -0.00645 0.00000 -0.00025 -0.00025 1.12623 D22 -1.21277 0.00160 0.00000 0.00256 0.00255 -1.21021 D23 0.93845 0.00179 0.00000 -0.00163 -0.00163 0.93682 D24 2.82684 -0.00110 0.00000 0.00281 0.00280 2.82965 D25 -1.30512 -0.00092 0.00000 -0.00138 -0.00139 -1.30651 D26 0.82116 -0.00066 0.00000 0.00194 0.00195 0.82310 D27 2.97237 -0.00047 0.00000 -0.00225 -0.00224 2.97013 Item Value Threshold Converged? Maximum Force 0.020875 0.000015 NO RMS Force 0.004811 0.000010 NO Maximum Displacement 0.010883 0.000060 NO RMS Displacement 0.003204 0.000040 NO Predicted change in Energy= 2.163311D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002371 -0.004042 0.002498 2 6 0 0.006221 -0.004909 1.484961 3 6 0 1.171332 0.022825 2.300171 4 6 0 2.416898 0.759406 1.834946 5 1 0 2.211765 1.833250 1.744807 6 1 0 3.223952 0.614613 2.557484 7 1 0 2.768146 0.396859 0.864453 8 1 0 0.948284 0.185627 3.355100 9 6 0 1.807630 -1.734880 2.528535 10 17 0 0.699465 -2.712767 3.552790 11 17 0 2.058623 -2.569644 0.955762 12 1 0 -0.927246 -0.278060 1.974486 13 1 0 0.780291 0.631758 -0.430679 14 1 0 0.194877 -1.034049 -0.362591 15 1 0 -0.972859 0.296533 -0.394344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482468 0.000000 3 C 2.578079 1.422258 0.000000 4 C 3.125805 2.553043 1.520007 0.000000 5 H 3.360462 2.882841 2.160687 1.096971 0.000000 6 H 4.158037 3.447884 2.151667 1.092869 1.780461 7 H 2.924585 2.859139 2.179679 1.093924 1.774204 8 H 3.488648 2.102666 1.090473 2.190187 2.627564 9 C 3.554662 2.706829 1.883229 2.659650 3.675474 10 Cl 4.519701 3.476923 3.045517 4.237517 5.120754 11 Cl 3.423331 3.327202 3.052149 3.461777 4.475659 12 H 2.197274 1.088856 2.144909 3.504156 3.789957 13 H 1.094095 2.161991 2.825111 2.797826 2.868002 14 H 1.109623 2.123245 3.026673 3.603197 4.090277 15 H 1.094944 2.140387 3.454400 4.083434 4.132711 6 7 8 9 10 6 H 0.000000 7 H 1.766785 0.000000 8 H 2.449262 3.091899 0.000000 9 C 2.743524 2.869856 2.260539 0.000000 10 Cl 4.293615 4.601779 2.915764 1.798163 0.000000 11 Cl 3.750067 3.051541 3.818533 1.798178 2.934680 12 H 4.285930 3.917092 2.374597 3.147832 3.326414 13 H 3.860167 2.384137 3.815675 3.925984 5.201961 14 H 4.518874 3.189804 3.984527 3.383895 4.289861 15 H 5.140787 3.948386 4.214430 4.516745 5.237596 11 12 13 14 15 11 Cl 0.000000 12 H 3.899305 0.000000 13 H 3.715552 3.086790 0.000000 14 H 2.751301 2.700483 1.766992 0.000000 15 H 4.384933 2.437949 1.785281 1.770611 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 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 -2.169128 0.407711 -1.324945 2 6 0 -1.357297 -0.763778 -0.917200 3 6 0 -0.865810 -1.001497 0.396097 4 6 0 -1.661884 -0.546101 1.608245 5 1 0 -2.620018 -1.078187 1.655241 6 1 0 -1.098141 -0.754867 2.520919 7 1 0 -1.869253 0.527662 1.581751 8 1 0 -0.437893 -1.997297 0.516094 9 6 0 0.764436 -0.085894 0.620865 10 17 0 2.075901 -0.815137 -0.369920 11 17 0 0.616046 1.661057 0.221381 12 1 0 -0.916511 -1.354008 -1.719038 13 1 0 -2.891105 0.718374 -0.563839 14 1 0 -1.497347 1.273920 -1.497150 15 1 0 -2.694731 0.221129 -2.267193 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0029832 1.2094041 1.0633031 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 426.4906035759 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 4.47D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 -0.001914 0.001004 0.000703 Ang= -0.26 deg. 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) = -1115.61191030 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0043 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 0.000013522 0.000166328 0.000024839 2 6 0.015102964 -0.014949332 0.008670978 3 6 0.000069003 -0.000170527 0.000234951 4 6 0.000101189 -0.000199501 -0.000059555 5 1 0.000007283 0.000002987 0.000035361 6 1 0.000010393 -0.000024083 -0.000008843 7 1 -0.000031945 0.000030918 -0.000026357 8 1 0.000086318 0.000064295 0.000021793 9 6 -0.015549299 0.014995034 -0.009003913 10 17 0.000047378 0.000007325 0.000052513 11 17 0.000167928 0.000034043 0.000064805 12 1 -0.000001791 0.000028936 0.000004440 13 1 0.000007701 -0.000003245 -0.000001959 14 1 -0.000028403 -0.000000527 -0.000021054 15 1 -0.000002243 0.000017350 0.000011999 ------------------------------------------------------------------- Cartesian Forces: Max 0.015549299 RMS 0.004886942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020294288 RMS 0.004656880 Search for a saddle point. Step number 5 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02449 0.00181 0.00217 0.00862 0.01253 Eigenvalues --- 0.01648 0.03123 0.04663 0.04759 0.04835 Eigenvalues --- 0.05349 0.05939 0.06384 0.07216 0.09789 Eigenvalues --- 0.11259 0.11772 0.12519 0.12756 0.13828 Eigenvalues --- 0.13913 0.15323 0.15976 0.17126 0.19356 Eigenvalues --- 0.20060 0.22855 0.26580 0.30213 0.30641 Eigenvalues --- 0.33661 0.33837 0.34186 0.34400 0.34699 Eigenvalues --- 0.35112 0.35262 0.35833 0.41209 Eigenvectors required to have negative eigenvalues: R9 A14 A15 D17 D18 1 0.84590 -0.17231 -0.13045 -0.12724 -0.12503 D16 D7 D25 D23 A12 1 -0.12472 -0.12347 -0.12255 -0.12166 0.12148 RFO step: Lambda0=1.133437681D-02 Lambda=-1.08769110D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.039 Iteration 1 RMS(Cart)= 0.00320985 RMS(Int)= 0.00001106 Iteration 2 RMS(Cart)= 0.00001290 RMS(Int)= 0.00000633 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80146 -0.00001 0.00000 0.00040 0.00040 2.80186 R2 2.06754 0.00000 0.00000 -0.00002 -0.00002 2.06752 R3 2.09688 0.00001 0.00000 -0.00025 -0.00025 2.09664 R4 2.06914 0.00000 0.00000 -0.00001 -0.00001 2.06913 R5 2.68768 -0.01706 0.00000 -0.00454 -0.00454 2.68313 R6 2.05764 -0.00000 0.00000 -0.00002 -0.00002 2.05762 R7 2.87240 -0.00000 0.00000 -0.00089 -0.00089 2.87151 R8 2.06069 0.00001 0.00000 -0.00027 -0.00027 2.06043 R9 3.55879 -0.02029 0.00000 0.01693 0.01693 3.57572 R10 2.07297 0.00000 0.00000 0.00006 0.00006 2.07304 R11 2.06522 0.00000 0.00000 -0.00007 -0.00007 2.06515 R12 2.06722 0.00000 0.00000 -0.00002 -0.00002 2.06720 R13 3.39804 -0.00000 0.00000 0.00093 0.00093 3.39897 R14 3.39806 -0.00005 0.00000 0.00081 0.00081 3.39888 A1 1.97623 0.00000 0.00000 -0.00004 -0.00004 1.97619 A2 1.90501 0.00003 0.00000 -0.00008 -0.00008 1.90493 A3 1.94433 -0.00003 0.00000 -0.00010 -0.00010 1.94423 A4 1.86064 -0.00001 0.00000 0.00035 0.00035 1.86099 A5 1.90737 0.00000 0.00000 -0.00017 -0.00017 1.90721 A6 1.86511 -0.00001 0.00000 0.00006 0.00006 1.86517 A7 2.18376 0.00003 0.00000 0.00100 0.00100 2.18476 A8 2.03476 0.00000 0.00000 -0.00028 -0.00028 2.03448 A9 2.03700 -0.00002 0.00000 0.00021 0.00020 2.03720 A10 2.10053 0.00529 0.00000 0.00344 0.00342 2.10395 A11 1.97126 0.00134 0.00000 0.00250 0.00247 1.97373 A12 1.90508 -0.01767 0.00000 -0.00613 -0.00612 1.89896 A13 1.97290 -0.00314 0.00000 0.00216 0.00214 1.97504 A14 1.78496 0.00985 0.00000 -0.00162 -0.00161 1.78335 A15 1.66207 0.00290 0.00000 -0.00375 -0.00375 1.65832 A16 1.92441 -0.00001 0.00000 -0.00021 -0.00021 1.92419 A17 1.91621 0.00000 0.00000 0.00033 0.00033 1.91654 A18 1.95416 -0.00000 0.00000 0.00010 0.00010 1.95427 A19 1.89876 0.00000 0.00000 -0.00021 -0.00021 1.89855 A20 1.88765 0.00000 0.00000 -0.00006 -0.00006 1.88759 A21 1.88128 0.00001 0.00000 0.00004 0.00004 1.88132 A22 1.94811 0.00007 0.00000 -0.00212 -0.00213 1.94598 A23 1.95453 0.00021 0.00000 -0.00118 -0.00118 1.95335 A24 1.90898 0.00003 0.00000 -0.00118 -0.00119 1.90779 D1 -0.66005 0.00005 0.00000 0.00303 0.00303 -0.65702 D2 2.74131 -0.00004 0.00000 -0.00127 -0.00127 2.74004 D3 1.40943 0.00007 0.00000 0.00339 0.00339 1.41283 D4 -1.47239 -0.00002 0.00000 -0.00091 -0.00091 -1.47330 D5 -2.81829 0.00006 0.00000 0.00336 0.00336 -2.81493 D6 0.58308 -0.00002 0.00000 -0.00095 -0.00095 0.58213 D7 0.56822 -0.00043 0.00000 -0.00901 -0.00901 0.55921 D8 2.97265 0.00270 0.00000 0.00245 0.00245 2.97510 D9 -1.48519 -0.00257 0.00000 -0.00405 -0.00405 -1.48924 D10 -2.83344 -0.00034 0.00000 -0.00476 -0.00477 -2.83821 D11 -0.42901 0.00279 0.00000 0.00669 0.00670 -0.42232 D12 1.39633 -0.00248 0.00000 0.00019 0.00019 1.39652 D13 1.11523 0.00560 0.00000 0.00683 0.00683 1.12206 D14 -3.07617 0.00560 0.00000 0.00664 0.00664 -3.06953 D15 -0.98727 0.00561 0.00000 0.00698 0.00699 -0.98028 D16 -1.28857 0.00074 0.00000 -0.00476 -0.00477 -1.29333 D17 0.80322 0.00073 0.00000 -0.00495 -0.00495 0.79826 D18 2.89212 0.00074 0.00000 -0.00461 -0.00461 2.88751 D19 -3.05446 -0.00627 0.00000 -0.00042 -0.00042 -3.05488 D20 -0.96267 -0.00627 0.00000 -0.00061 -0.00061 -0.96328 D21 1.12623 -0.00626 0.00000 -0.00027 -0.00027 1.12596 D22 -1.21021 0.00151 0.00000 0.00249 0.00249 -1.20773 D23 0.93682 0.00175 0.00000 -0.00149 -0.00149 0.93533 D24 2.82965 -0.00109 0.00000 0.00278 0.00277 2.83241 D25 -1.30651 -0.00085 0.00000 -0.00120 -0.00120 -1.30771 D26 0.82310 -0.00063 0.00000 0.00190 0.00191 0.82501 D27 2.97013 -0.00039 0.00000 -0.00207 -0.00206 2.96807 Item Value Threshold Converged? Maximum Force 0.020294 0.000015 NO RMS Force 0.004657 0.000010 NO Maximum Displacement 0.010958 0.000060 NO RMS Displacement 0.003215 0.000040 NO Predicted change in Energy= 1.858809D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002976 -0.005077 0.003114 2 6 0 0.007787 -0.006211 1.485786 3 6 0 1.170441 0.028623 2.300037 4 6 0 2.417471 0.761722 1.834775 5 1 0 2.214754 1.836022 1.744221 6 1 0 3.224225 0.615624 2.557330 7 1 0 2.767927 0.398083 0.864417 8 1 0 0.948489 0.187228 3.355692 9 6 0 1.808006 -1.738181 2.528697 10 17 0 0.694312 -2.713776 3.550001 11 17 0 2.054963 -2.571885 0.954230 12 1 0 -0.924939 -0.281355 1.975585 13 1 0 0.778536 0.633353 -0.430403 14 1 0 0.198226 -1.034357 -0.362167 15 1 0 -0.973424 0.292705 -0.392936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482680 0.000000 3 C 2.576813 1.419853 0.000000 4 C 3.126140 2.553056 1.519535 0.000000 5 H 3.363490 2.886402 2.160142 1.097003 0.000000 6 H 4.157612 3.446790 2.151465 1.092832 1.780323 7 H 2.923924 2.857958 2.179327 1.093914 1.774182 8 H 3.488661 2.102115 1.090332 2.191150 2.630359 9 C 3.555328 2.707060 1.892187 2.665050 3.681817 10 Cl 4.516127 3.473213 3.051206 4.241504 5.125743 11 Cl 3.421078 3.325081 3.058793 3.466945 4.480989 12 H 2.197270 1.088845 2.142888 3.504218 3.794006 13 H 1.094085 2.162146 2.823932 2.798861 2.870213 14 H 1.109491 2.123271 3.026956 3.602431 4.091740 15 H 1.094936 2.140496 3.452246 4.084219 4.136876 6 7 8 9 10 6 H 0.000000 7 H 1.766773 0.000000 8 H 2.449465 3.092129 0.000000 9 C 2.747161 2.873135 2.264926 0.000000 10 Cl 4.297762 4.603901 2.918593 1.798655 0.000000 11 Cl 3.754640 3.055666 3.821519 1.798609 2.934200 12 H 4.284689 3.915812 2.373604 3.145991 3.319251 13 H 3.861121 2.385285 3.816074 3.929409 5.201344 14 H 4.516921 3.187437 3.984676 3.382877 4.286212 15 H 5.140876 3.948385 4.213916 4.516281 5.231350 11 12 13 14 15 11 Cl 0.000000 12 H 3.894805 0.000000 13 H 3.717530 3.086631 0.000000 14 H 2.746701 2.700666 1.767109 0.000000 15 H 4.380851 2.437579 1.785163 1.770538 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 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 -2.163151 0.415993 -1.327370 2 6 0 -1.353854 -0.757958 -0.920901 3 6 0 -0.873306 -1.005180 0.392087 4 6 0 -1.669430 -0.551144 1.604120 5 1 0 -2.628937 -1.081054 1.648357 6 1 0 -1.107682 -0.763800 2.517082 7 1 0 -1.874234 0.523162 1.580271 8 1 0 -0.443218 -2.000180 0.509663 9 6 0 0.765408 -0.088132 0.624490 10 17 0 2.074991 -0.816129 -0.370585 11 17 0 0.618704 1.659971 0.227486 12 1 0 -0.909623 -1.344631 -1.723433 13 1 0 -2.889509 0.722830 -0.568900 14 1 0 -1.490163 1.282677 -1.491436 15 1 0 -2.683452 0.234218 -2.273483 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0013013 1.2090666 1.0629948 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 426.3821170035 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 4.45D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 -0.001840 0.001008 0.000725 Ang= -0.25 deg. 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) = -1115.61189117 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0043 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 0.000016320 0.000203961 0.000030476 2 6 0.014550841 -0.014542021 0.008335569 3 6 0.000074574 -0.000189884 0.000277394 4 6 0.000123997 -0.000241097 -0.000069124 5 1 0.000008201 0.000004004 0.000039658 6 1 0.000011478 -0.000025907 -0.000009128 7 1 -0.000036841 0.000035862 -0.000029888 8 1 0.000107191 0.000075709 0.000027671 9 6 -0.015090265 0.014594231 -0.008737607 10 17 0.000056886 0.000008151 0.000065892 11 17 0.000204767 0.000039606 0.000077937 12 1 0.000000202 0.000024059 0.000004435 13 1 0.000013226 -0.000009487 -0.000002485 14 1 -0.000039976 -0.000003481 -0.000024625 15 1 -0.000000598 0.000026293 0.000013825 ------------------------------------------------------------------- Cartesian Forces: Max 0.015090265 RMS 0.004737691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019708093 RMS 0.004503131 Search for a saddle point. Step number 6 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02484 0.00181 0.00216 0.00861 0.01253 Eigenvalues --- 0.01651 0.03110 0.04663 0.04759 0.04835 Eigenvalues --- 0.05351 0.05939 0.06383 0.07221 0.09783 Eigenvalues --- 0.11258 0.11771 0.12519 0.12756 0.13828 Eigenvalues --- 0.13912 0.15323 0.15976 0.17125 0.19356 Eigenvalues --- 0.20060 0.22853 0.26579 0.30213 0.30641 Eigenvalues --- 0.33661 0.33838 0.34186 0.34400 0.34699 Eigenvalues --- 0.35112 0.35262 0.35833 0.41212 Eigenvectors required to have negative eigenvalues: R9 A14 A15 D17 D18 1 -0.84759 0.17143 0.13000 0.12766 0.12533 D16 D7 D25 A23 D23 1 0.12502 0.12447 0.12071 0.12001 0.11983 RFO step: Lambda0=1.076049014D-02 Lambda=-1.03758928D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.040 Iteration 1 RMS(Cart)= 0.00321757 RMS(Int)= 0.00001109 Iteration 2 RMS(Cart)= 0.00001310 RMS(Int)= 0.00000640 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80186 -0.00001 0.00000 0.00041 0.00041 2.80227 R2 2.06752 0.00000 0.00000 -0.00002 -0.00002 2.06750 R3 2.09664 0.00001 0.00000 -0.00025 -0.00025 2.09638 R4 2.06913 0.00000 0.00000 -0.00001 -0.00001 2.06912 R5 2.68313 -0.01635 0.00000 -0.00443 -0.00443 2.67871 R6 2.05762 -0.00000 0.00000 -0.00002 -0.00002 2.05760 R7 2.87151 -0.00000 0.00000 -0.00089 -0.00089 2.87061 R8 2.06043 0.00002 0.00000 -0.00026 -0.00026 2.06017 R9 3.57572 -0.01971 0.00000 0.01695 0.01695 3.59267 R10 2.07304 0.00000 0.00000 0.00006 0.00006 2.07310 R11 2.06515 0.00001 0.00000 -0.00007 -0.00007 2.06509 R12 2.06720 0.00000 0.00000 -0.00002 -0.00002 2.06718 R13 3.39897 -0.00000 0.00000 0.00087 0.00087 3.39984 R14 3.39888 -0.00006 0.00000 0.00074 0.00074 3.39962 A1 1.97619 0.00000 0.00000 -0.00005 -0.00005 1.97614 A2 1.90493 0.00004 0.00000 -0.00003 -0.00003 1.90490 A3 1.94423 -0.00003 0.00000 -0.00013 -0.00013 1.94410 A4 1.86099 -0.00001 0.00000 0.00036 0.00036 1.86135 A5 1.90721 0.00000 0.00000 -0.00018 -0.00018 1.90703 A6 1.86517 -0.00001 0.00000 0.00005 0.00005 1.86522 A7 2.18476 0.00004 0.00000 0.00099 0.00099 2.18575 A8 2.03448 0.00000 0.00000 -0.00027 -0.00027 2.03421 A9 2.03720 -0.00002 0.00000 0.00020 0.00020 2.03740 A10 2.10395 0.00509 0.00000 0.00341 0.00338 2.10733 A11 1.97373 0.00125 0.00000 0.00248 0.00245 1.97618 A12 1.89896 -0.01709 0.00000 -0.00626 -0.00625 1.89271 A13 1.97504 -0.00302 0.00000 0.00213 0.00211 1.97716 A14 1.78335 0.00955 0.00000 -0.00157 -0.00156 1.78179 A15 1.65832 0.00280 0.00000 -0.00373 -0.00372 1.65460 A16 1.92419 -0.00001 0.00000 -0.00022 -0.00022 1.92398 A17 1.91654 0.00000 0.00000 0.00034 0.00034 1.91687 A18 1.95427 -0.00000 0.00000 0.00011 0.00011 1.95438 A19 1.89855 -0.00000 0.00000 -0.00022 -0.00022 1.89833 A20 1.88759 -0.00000 0.00000 -0.00006 -0.00006 1.88752 A21 1.88132 0.00001 0.00000 0.00005 0.00005 1.88136 A22 1.94598 0.00009 0.00000 -0.00206 -0.00207 1.94392 A23 1.95335 0.00026 0.00000 -0.00109 -0.00109 1.95226 A24 1.90779 0.00003 0.00000 -0.00113 -0.00113 1.90666 D1 -0.65702 0.00006 0.00000 0.00312 0.00312 -0.65390 D2 2.74004 -0.00004 0.00000 -0.00123 -0.00123 2.73880 D3 1.41283 0.00009 0.00000 0.00352 0.00352 1.41634 D4 -1.47330 -0.00002 0.00000 -0.00083 -0.00083 -1.47413 D5 -2.81493 0.00008 0.00000 0.00348 0.00348 -2.81145 D6 0.58213 -0.00002 0.00000 -0.00087 -0.00087 0.58126 D7 0.55921 -0.00047 0.00000 -0.00917 -0.00918 0.55003 D8 2.97510 0.00261 0.00000 0.00242 0.00242 2.97752 D9 -1.48924 -0.00250 0.00000 -0.00413 -0.00413 -1.49338 D10 -2.83821 -0.00036 0.00000 -0.00488 -0.00488 -2.84309 D11 -0.42232 0.00272 0.00000 0.00671 0.00672 -0.41560 D12 1.39652 -0.00239 0.00000 0.00016 0.00016 1.39669 D13 1.12206 0.00543 0.00000 0.00698 0.00698 1.12904 D14 -3.06953 0.00542 0.00000 0.00678 0.00679 -3.06274 D15 -0.98028 0.00544 0.00000 0.00714 0.00714 -0.97314 D16 -1.29333 0.00072 0.00000 -0.00475 -0.00475 -1.29809 D17 0.79826 0.00072 0.00000 -0.00494 -0.00495 0.79332 D18 2.88751 0.00073 0.00000 -0.00459 -0.00460 2.88291 D19 -3.05488 -0.00608 0.00000 -0.00044 -0.00044 -3.05532 D20 -0.96328 -0.00608 0.00000 -0.00063 -0.00063 -0.96391 D21 1.12596 -0.00607 0.00000 -0.00028 -0.00028 1.12568 D22 -1.20773 0.00143 0.00000 0.00242 0.00242 -1.20531 D23 0.93533 0.00172 0.00000 -0.00135 -0.00135 0.93398 D24 2.83241 -0.00108 0.00000 0.00275 0.00274 2.83516 D25 -1.30771 -0.00079 0.00000 -0.00102 -0.00103 -1.30874 D26 0.82501 -0.00060 0.00000 0.00188 0.00188 0.82689 D27 2.96807 -0.00031 0.00000 -0.00190 -0.00189 2.96618 Item Value Threshold Converged? Maximum Force 0.019708 0.000015 NO RMS Force 0.004503 0.000010 NO Maximum Displacement 0.011026 0.000060 NO RMS Displacement 0.003222 0.000040 NO Predicted change in Energy= 1.600665D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003583 -0.006124 0.003726 2 6 0 0.009354 -0.007539 1.486610 3 6 0 1.169562 0.034457 2.299930 4 6 0 2.418047 0.764050 1.834602 5 1 0 2.217763 1.838807 1.743654 6 1 0 3.224522 0.616632 2.557146 7 1 0 2.767669 0.399333 0.864360 8 1 0 0.948734 0.188881 3.356297 9 6 0 1.808265 -1.741511 2.528832 10 17 0 0.689124 -2.714791 3.547200 11 17 0 2.051397 -2.574151 0.952760 12 1 0 -0.922608 -0.284718 1.976688 13 1 0 0.776775 0.634939 -0.430111 14 1 0 0.201537 -1.034652 -0.361809 15 1 0 -0.973977 0.288906 -0.391504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482895 0.000000 3 C 2.575598 1.417510 0.000000 4 C 3.126485 2.553086 1.519062 0.000000 5 H 3.366558 2.890007 2.159595 1.097037 0.000000 6 H 4.157189 3.445713 2.151267 1.092796 1.780181 7 H 2.923227 2.856754 2.178978 1.093903 1.774160 8 H 3.488705 2.101605 1.090194 2.192089 2.633118 9 C 3.555925 2.707206 1.901158 2.670510 3.688207 10 Cl 4.512544 3.469486 3.056938 4.245527 5.130768 11 Cl 3.418914 3.323016 3.065508 3.472126 4.486356 12 H 2.197276 1.088833 2.140918 3.504294 3.798105 13 H 1.094076 2.162298 2.822762 2.799887 2.872456 14 H 1.109357 2.123334 3.027362 3.601731 4.093277 15 H 1.094931 2.140591 3.450119 4.084989 4.141051 6 7 8 9 10 6 H 0.000000 7 H 1.766765 0.000000 8 H 2.449658 3.092340 0.000000 9 C 2.750894 2.876479 2.269340 0.000000 10 Cl 4.301956 4.606055 2.921498 1.799118 0.000000 11 Cl 3.759171 3.059814 3.824552 1.799001 2.933715 12 H 4.283462 3.914504 2.372664 3.144006 3.312014 13 H 3.862060 2.386383 3.816467 3.932789 5.200709 14 H 4.515028 3.185096 3.984927 3.381868 4.282634 15 H 5.140947 3.948329 4.213411 4.515731 5.225082 11 12 13 14 15 11 Cl 0.000000 12 H 3.890326 0.000000 13 H 3.719577 3.086479 0.000000 14 H 2.742286 2.700865 1.767229 0.000000 15 H 4.376874 2.437215 1.785039 1.770458 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 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 -2.157137 0.424130 -1.329843 2 6 0 -1.350416 -0.752237 -0.924454 3 6 0 -0.880880 -1.008769 0.388200 4 6 0 -1.677043 -0.555821 1.600023 5 1 0 -2.637927 -1.083515 1.641615 6 1 0 -1.117311 -0.772190 2.513307 7 1 0 -1.879264 0.519015 1.578600 8 1 0 -0.448671 -2.002953 0.503589 9 6 0 0.766343 -0.090321 0.628016 10 17 0 2.074047 -0.817248 -0.371140 11 17 0 0.621463 1.658879 0.233408 12 1 0 -0.902708 -1.335494 -1.727528 13 1 0 -2.887860 0.727311 -0.574113 14 1 0 -1.482993 1.291212 -1.485958 15 1 0 -2.672130 0.246986 -2.279725 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9996196 1.2087142 1.0626662 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 426.2732699499 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 4.43D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 -0.001766 0.001011 0.000747 Ang= -0.25 deg. 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) = -1115.61187473 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0043 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 0.000018646 0.000239102 0.000035511 2 6 0.014007126 -0.014132636 0.008007005 3 6 0.000074449 -0.000205850 0.000312163 4 6 0.000145321 -0.000279991 -0.000077257 5 1 0.000009185 0.000005153 0.000043952 6 1 0.000012439 -0.000027748 -0.000009447 7 1 -0.000041590 0.000040795 -0.000033249 8 1 0.000127115 0.000086887 0.000033281 9 6 -0.014628017 0.014189441 -0.008468428 10 17 0.000065442 0.000008955 0.000077867 11 17 0.000238778 0.000044877 0.000090121 12 1 0.000002288 0.000018459 0.000004230 13 1 0.000018769 -0.000015820 -0.000003067 14 1 -0.000051170 -0.000006599 -0.000027946 15 1 0.000001219 0.000034976 0.000015263 ------------------------------------------------------------------- Cartesian Forces: Max 0.014628017 RMS 0.004588638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019118046 RMS 0.004350201 Search for a saddle point. Step number 7 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02511 0.00181 0.00216 0.00861 0.01253 Eigenvalues --- 0.01653 0.03096 0.04663 0.04759 0.04835 Eigenvalues --- 0.05352 0.05939 0.06383 0.07225 0.09778 Eigenvalues --- 0.11257 0.11769 0.12519 0.12756 0.13828 Eigenvalues --- 0.13911 0.15323 0.15975 0.17123 0.19356 Eigenvalues --- 0.20060 0.22852 0.26577 0.30213 0.30641 Eigenvalues --- 0.33661 0.33838 0.34186 0.34400 0.34699 Eigenvalues --- 0.35112 0.35262 0.35833 0.41214 Eigenvectors required to have negative eigenvalues: R9 A14 A15 D17 D18 1 -0.84914 0.17056 0.12955 0.12807 0.12564 D16 D7 D25 A23 D23 1 0.12530 0.12525 0.11908 0.11905 0.11818 RFO step: Lambda0=1.021081092D-02 Lambda=-9.88277194D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.041 Iteration 1 RMS(Cart)= 0.00322137 RMS(Int)= 0.00001111 Iteration 2 RMS(Cart)= 0.00001327 RMS(Int)= 0.00000645 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80227 -0.00002 0.00000 0.00041 0.00041 2.80268 R2 2.06750 0.00001 0.00000 -0.00002 -0.00002 2.06749 R3 2.09638 0.00001 0.00000 -0.00026 -0.00026 2.09612 R4 2.06912 0.00000 0.00000 -0.00001 -0.00001 2.06911 R5 2.67871 -0.01565 0.00000 -0.00431 -0.00431 2.67439 R6 2.05760 -0.00000 0.00000 -0.00002 -0.00002 2.05757 R7 2.87061 -0.00000 0.00000 -0.00089 -0.00089 2.86972 R8 2.06017 0.00002 0.00000 -0.00026 -0.00026 2.05991 R9 3.59267 -0.01912 0.00000 0.01698 0.01698 3.60965 R10 2.07310 0.00000 0.00000 0.00007 0.00007 2.07316 R11 2.06509 0.00001 0.00000 -0.00006 -0.00006 2.06502 R12 2.06718 0.00000 0.00000 -0.00002 -0.00002 2.06716 R13 3.39984 -0.00000 0.00000 0.00082 0.00082 3.40066 R14 3.39962 -0.00007 0.00000 0.00067 0.00067 3.40029 A1 1.97614 0.00000 0.00000 -0.00005 -0.00005 1.97609 A2 1.90490 0.00005 0.00000 0.00001 0.00001 1.90491 A3 1.94410 -0.00004 0.00000 -0.00015 -0.00015 1.94395 A4 1.86135 -0.00001 0.00000 0.00036 0.00036 1.86172 A5 1.90703 0.00001 0.00000 -0.00019 -0.00019 1.90685 A6 1.86522 -0.00001 0.00000 0.00004 0.00004 1.86526 A7 2.18575 0.00005 0.00000 0.00098 0.00098 2.18673 A8 2.03421 0.00000 0.00000 -0.00026 -0.00026 2.03395 A9 2.03740 -0.00002 0.00000 0.00020 0.00019 2.03759 A10 2.10733 0.00489 0.00000 0.00337 0.00335 2.11068 A11 1.97618 0.00116 0.00000 0.00247 0.00243 1.97861 A12 1.89271 -0.01651 0.00000 -0.00637 -0.00637 1.88634 A13 1.97716 -0.00291 0.00000 0.00210 0.00208 1.97923 A14 1.78179 0.00925 0.00000 -0.00153 -0.00152 1.78027 A15 1.65460 0.00270 0.00000 -0.00371 -0.00370 1.65090 A16 1.92398 -0.00001 0.00000 -0.00022 -0.00022 1.92376 A17 1.91687 0.00000 0.00000 0.00034 0.00034 1.91721 A18 1.95438 -0.00000 0.00000 0.00011 0.00011 1.95449 A19 1.89833 -0.00000 0.00000 -0.00023 -0.00023 1.89810 A20 1.88752 -0.00000 0.00000 -0.00007 -0.00007 1.88745 A21 1.88136 0.00001 0.00000 0.00005 0.00005 1.88141 A22 1.94392 0.00010 0.00000 -0.00200 -0.00201 1.94191 A23 1.95226 0.00030 0.00000 -0.00101 -0.00101 1.95125 A24 1.90666 0.00004 0.00000 -0.00108 -0.00108 1.90557 D1 -0.65390 0.00008 0.00000 0.00321 0.00321 -0.65070 D2 2.73880 -0.00004 0.00000 -0.00119 -0.00119 2.73762 D3 1.41634 0.00011 0.00000 0.00364 0.00364 1.41998 D4 -1.47413 -0.00001 0.00000 -0.00075 -0.00075 -1.47489 D5 -2.81145 0.00010 0.00000 0.00361 0.00361 -2.80784 D6 0.58126 -0.00002 0.00000 -0.00079 -0.00079 0.58047 D7 0.55003 -0.00051 0.00000 -0.00932 -0.00933 0.54070 D8 2.97752 0.00252 0.00000 0.00239 0.00240 2.97992 D9 -1.49338 -0.00243 0.00000 -0.00420 -0.00420 -1.49758 D10 -2.84309 -0.00038 0.00000 -0.00498 -0.00499 -2.84807 D11 -0.41560 0.00265 0.00000 0.00673 0.00674 -0.40886 D12 1.39669 -0.00231 0.00000 0.00014 0.00014 1.39683 D13 1.12904 0.00526 0.00000 0.00712 0.00713 1.13616 D14 -3.06274 0.00525 0.00000 0.00692 0.00692 -3.05582 D15 -0.97314 0.00527 0.00000 0.00728 0.00728 -0.96586 D16 -1.29809 0.00071 0.00000 -0.00473 -0.00474 -1.30282 D17 0.79332 0.00071 0.00000 -0.00494 -0.00494 0.78838 D18 2.88291 0.00072 0.00000 -0.00457 -0.00458 2.87834 D19 -3.05532 -0.00589 0.00000 -0.00045 -0.00045 -3.05577 D20 -0.96391 -0.00589 0.00000 -0.00065 -0.00065 -0.96457 D21 1.12568 -0.00588 0.00000 -0.00029 -0.00029 1.12539 D22 -1.20531 0.00134 0.00000 0.00237 0.00236 -1.20294 D23 0.93398 0.00168 0.00000 -0.00122 -0.00121 0.93277 D24 2.83516 -0.00107 0.00000 0.00272 0.00272 2.83787 D25 -1.30874 -0.00073 0.00000 -0.00086 -0.00086 -1.30960 D26 0.82689 -0.00057 0.00000 0.00185 0.00186 0.82875 D27 2.96618 -0.00023 0.00000 -0.00173 -0.00172 2.96446 Item Value Threshold Converged? Maximum Force 0.019118 0.000015 NO RMS Force 0.004350 0.000010 NO Maximum Displacement 0.011085 0.000060 NO RMS Displacement 0.003226 0.000040 NO Predicted change in Energy= 1.396777D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004192 -0.007182 0.004335 2 6 0 0.010922 -0.008887 1.487433 3 6 0 1.168693 0.040324 2.299848 4 6 0 2.418622 0.766390 1.834425 5 1 0 2.220790 1.841605 1.743105 6 1 0 3.224838 0.617636 2.556934 7 1 0 2.767373 0.400607 0.864283 8 1 0 0.949015 0.190584 3.356913 9 6 0 1.808418 -1.744869 2.528943 10 17 0 0.683910 -2.715819 3.544386 11 17 0 2.047932 -2.576441 0.951349 12 1 0 -0.920258 -0.288136 1.977794 13 1 0 0.775018 0.636503 -0.429808 14 1 0 0.204798 -1.034939 -0.361510 15 1 0 -0.974516 0.285143 -0.390051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483114 0.000000 3 C 2.574431 1.415228 0.000000 4 C 3.126838 2.553131 1.518590 0.000000 5 H 3.369665 2.893649 2.159048 1.097071 0.000000 6 H 4.156768 3.444650 2.151073 1.092763 1.780037 7 H 2.922494 2.855525 2.178630 1.093892 1.774136 8 H 3.488779 2.101133 1.090057 2.193004 2.635841 9 C 3.556463 2.707280 1.910143 2.676028 3.694643 10 Cl 4.508957 3.465754 3.062713 4.249585 5.135828 11 Cl 3.416840 3.321013 3.072290 3.477319 4.491758 12 H 2.197290 1.088821 2.139000 3.504383 3.802244 13 H 1.094067 2.162448 2.821600 2.800903 2.874731 14 H 1.109220 2.123431 3.027888 3.601102 4.094891 15 H 1.094927 2.140675 3.448019 4.085741 4.145227 6 7 8 9 10 6 H 0.000000 7 H 1.766761 0.000000 8 H 2.449838 3.092530 0.000000 9 C 2.754716 2.879888 2.273782 0.000000 10 Cl 4.306193 4.608241 2.924484 1.799552 0.000000 11 Cl 3.763660 3.063983 3.827634 1.799356 2.933227 12 H 4.282248 3.913170 2.371776 3.141896 3.304726 13 H 3.862978 2.387425 3.816854 3.936121 5.200056 14 H 4.513198 3.182790 3.985277 3.380875 4.279127 15 H 5.140997 3.948217 4.212915 4.515108 5.218807 11 12 13 14 15 11 Cl 0.000000 12 H 3.885883 0.000000 13 H 3.721681 3.086335 0.000000 14 H 2.738060 2.701076 1.767352 0.000000 15 H 4.373009 2.436860 1.784910 1.770371 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 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 -2.151093 0.432118 -1.332361 2 6 0 -1.346993 -0.746621 -0.927856 3 6 0 -0.888531 -1.012260 0.384439 4 6 0 -1.684717 -0.560130 1.595958 5 1 0 -2.646983 -1.085568 1.635023 6 1 0 -1.127018 -0.780036 2.509601 7 1 0 -1.884336 0.515223 1.576746 8 1 0 -0.454254 -2.005618 0.497874 9 6 0 0.767246 -0.092458 0.631447 10 17 0 2.073072 -0.818493 -0.371587 11 17 0 0.624321 1.657784 0.239141 12 1 0 -0.895791 -1.326611 -1.731323 13 1 0 -2.886149 0.731826 -0.579466 14 1 0 -1.475837 1.299519 -1.480730 15 1 0 -2.660785 0.259426 -2.285910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9979406 1.2083442 1.0623153 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 426.1638527042 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 4.40D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 -0.001690 0.001012 0.000769 Ang= -0.24 deg. 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) = -1115.61186045 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0043 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 0.000020547 0.000271636 0.000039995 2 6 0.013472182 -0.013721540 0.007685536 3 6 0.000069717 -0.000219164 0.000339815 4 6 0.000165161 -0.000315967 -0.000083955 5 1 0.000010256 0.000006376 0.000048233 6 1 0.000013288 -0.000029648 -0.000009806 7 1 -0.000046178 0.000045664 -0.000036446 8 1 0.000145975 0.000097866 0.000038618 9 6 -0.014163842 0.013781434 -0.008197365 10 17 0.000073074 0.000009703 0.000088515 11 17 0.000269975 0.000049877 0.000101368 12 1 0.000004436 0.000012237 0.000003890 13 1 0.000024322 -0.000022170 -0.000003690 14 1 -0.000062044 -0.000009764 -0.000031062 15 1 0.000003131 0.000043459 0.000016354 ------------------------------------------------------------------- Cartesian Forces: Max 0.014163842 RMS 0.004440005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018525572 RMS 0.004198321 Search for a saddle point. Step number 8 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02531 0.00181 0.00216 0.00861 0.01252 Eigenvalues --- 0.01655 0.03081 0.04663 0.04759 0.04835 Eigenvalues --- 0.05353 0.05939 0.06382 0.07227 0.09772 Eigenvalues --- 0.11256 0.11767 0.12519 0.12755 0.13828 Eigenvalues --- 0.13909 0.15322 0.15975 0.17121 0.19355 Eigenvalues --- 0.20060 0.22850 0.26575 0.30213 0.30640 Eigenvalues --- 0.33661 0.33838 0.34186 0.34400 0.34699 Eigenvalues --- 0.35112 0.35262 0.35833 0.41215 Eigenvectors required to have negative eigenvalues: R9 A14 A15 D17 D18 1 -0.85057 0.16972 0.12910 0.12846 0.12593 D7 D16 A23 D25 D23 1 0.12582 0.12556 0.11819 0.11766 0.11670 RFO step: Lambda0=9.684784641D-03 Lambda=-9.39755993D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.042 Iteration 1 RMS(Cart)= 0.00322041 RMS(Int)= 0.00001111 Iteration 2 RMS(Cart)= 0.00001340 RMS(Int)= 0.00000650 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80268 -0.00002 0.00000 0.00042 0.00042 2.80310 R2 2.06749 0.00001 0.00000 -0.00002 -0.00002 2.06747 R3 2.09612 0.00001 0.00000 -0.00026 -0.00026 2.09586 R4 2.06911 0.00000 0.00000 -0.00000 -0.00000 2.06911 R5 2.67439 -0.01497 0.00000 -0.00420 -0.00420 2.67020 R6 2.05757 -0.00001 0.00000 -0.00002 -0.00002 2.05755 R7 2.86972 0.00000 0.00000 -0.00089 -0.00089 2.86883 R8 2.05991 0.00002 0.00000 -0.00026 -0.00026 2.05965 R9 3.60965 -0.01853 0.00000 0.01701 0.01701 3.62666 R10 2.07316 0.00000 0.00000 0.00007 0.00007 2.07323 R11 2.06502 0.00001 0.00000 -0.00006 -0.00006 2.06496 R12 2.06716 0.00000 0.00000 -0.00002 -0.00002 2.06714 R13 3.40066 -0.00000 0.00000 0.00077 0.00077 3.40143 R14 3.40029 -0.00008 0.00000 0.00060 0.00060 3.40089 A1 1.97609 0.00000 0.00000 -0.00006 -0.00006 1.97603 A2 1.90491 0.00005 0.00000 0.00006 0.00006 1.90497 A3 1.94395 -0.00004 0.00000 -0.00017 -0.00017 1.94378 A4 1.86172 -0.00001 0.00000 0.00037 0.00037 1.86209 A5 1.90685 0.00001 0.00000 -0.00020 -0.00020 1.90665 A6 1.86526 -0.00001 0.00000 0.00003 0.00003 1.86529 A7 2.18673 0.00005 0.00000 0.00097 0.00097 2.18769 A8 2.03395 0.00000 0.00000 -0.00025 -0.00025 2.03369 A9 2.03759 -0.00002 0.00000 0.00019 0.00019 2.03778 A10 2.11068 0.00470 0.00000 0.00333 0.00331 2.11399 A11 1.97861 0.00108 0.00000 0.00245 0.00241 1.98102 A12 1.88634 -0.01594 0.00000 -0.00647 -0.00646 1.87988 A13 1.97923 -0.00279 0.00000 0.00206 0.00204 1.98128 A14 1.78027 0.00895 0.00000 -0.00149 -0.00149 1.77878 A15 1.65090 0.00260 0.00000 -0.00368 -0.00368 1.64722 A16 1.92376 -0.00001 0.00000 -0.00022 -0.00022 1.92354 A17 1.91721 0.00000 0.00000 0.00034 0.00034 1.91756 A18 1.95449 -0.00001 0.00000 0.00012 0.00012 1.95461 A19 1.89810 -0.00000 0.00000 -0.00024 -0.00024 1.89786 A20 1.88745 -0.00000 0.00000 -0.00007 -0.00007 1.88738 A21 1.88141 0.00002 0.00000 0.00005 0.00005 1.88146 A22 1.94191 0.00012 0.00000 -0.00195 -0.00195 1.93996 A23 1.95125 0.00034 0.00000 -0.00093 -0.00093 1.95032 A24 1.90557 0.00004 0.00000 -0.00103 -0.00104 1.90453 D1 -0.65070 0.00010 0.00000 0.00330 0.00330 -0.64740 D2 2.73762 -0.00004 0.00000 -0.00114 -0.00114 2.73648 D3 1.41998 0.00013 0.00000 0.00377 0.00377 1.42375 D4 -1.47489 -0.00001 0.00000 -0.00067 -0.00067 -1.47556 D5 -2.80784 0.00012 0.00000 0.00374 0.00374 -2.80410 D6 0.58047 -0.00002 0.00000 -0.00070 -0.00070 0.57978 D7 0.54070 -0.00054 0.00000 -0.00946 -0.00947 0.53124 D8 2.97992 0.00243 0.00000 0.00237 0.00238 2.98229 D9 -1.49758 -0.00237 0.00000 -0.00426 -0.00426 -1.50185 D10 -2.84807 -0.00040 0.00000 -0.00507 -0.00508 -2.85315 D11 -0.40886 0.00257 0.00000 0.00676 0.00676 -0.40209 D12 1.39683 -0.00223 0.00000 0.00012 0.00012 1.39695 D13 1.13616 0.00509 0.00000 0.00726 0.00726 1.14342 D14 -3.05582 0.00508 0.00000 0.00704 0.00705 -3.04877 D15 -0.96586 0.00510 0.00000 0.00742 0.00742 -0.95844 D16 -1.30282 0.00070 0.00000 -0.00472 -0.00472 -1.30754 D17 0.78838 0.00069 0.00000 -0.00493 -0.00493 0.78345 D18 2.87834 0.00071 0.00000 -0.00455 -0.00456 2.87378 D19 -3.05577 -0.00569 0.00000 -0.00045 -0.00045 -3.05622 D20 -0.96457 -0.00570 0.00000 -0.00066 -0.00066 -0.96523 D21 1.12539 -0.00568 0.00000 -0.00029 -0.00029 1.12510 D22 -1.20294 0.00126 0.00000 0.00231 0.00231 -1.20063 D23 0.93277 0.00164 0.00000 -0.00109 -0.00109 0.93168 D24 2.83787 -0.00105 0.00000 0.00270 0.00269 2.84056 D25 -1.30960 -0.00067 0.00000 -0.00070 -0.00071 -1.31031 D26 0.82875 -0.00054 0.00000 0.00184 0.00184 0.83059 D27 2.96446 -0.00016 0.00000 -0.00156 -0.00156 2.96291 Item Value Threshold Converged? Maximum Force 0.018526 0.000015 NO RMS Force 0.004198 0.000010 NO Maximum Displacement 0.011136 0.000060 NO RMS Displacement 0.003226 0.000040 NO Predicted change in Energy= 1.249036D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004803 -0.008251 0.004940 2 6 0 0.012489 -0.010251 1.488255 3 6 0 1.167831 0.046217 2.299789 4 6 0 2.419194 0.768741 1.834246 5 1 0 2.223830 1.844414 1.742577 6 1 0 3.225168 0.618635 2.556697 7 1 0 2.767038 0.401909 0.864187 8 1 0 0.949330 0.192334 3.357539 9 6 0 1.808475 -1.748258 2.529033 10 17 0 0.678682 -2.716868 3.541561 11 17 0 2.044571 -2.578755 0.949996 12 1 0 -0.917895 -0.291593 1.978903 13 1 0 0.773273 0.638032 -0.429494 14 1 0 0.207994 -1.035220 -0.361266 15 1 0 -0.975036 0.281431 -0.388583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483337 0.000000 3 C 2.573312 1.413008 0.000000 4 C 3.127198 2.553187 1.518117 0.000000 5 H 3.372808 2.897325 2.158502 1.097107 0.000000 6 H 4.156345 3.443599 2.150884 1.092731 1.779889 7 H 2.921726 2.854273 2.178287 1.093881 1.774110 8 H 3.488881 2.100698 1.089922 2.193893 2.638526 9 C 3.556951 2.707296 1.919145 2.681603 3.701125 10 Cl 4.505376 3.462031 3.068534 4.253678 5.140926 11 Cl 3.414861 3.319080 3.079137 3.482523 4.497193 12 H 2.197313 1.088808 2.137133 3.504482 3.806417 13 H 1.094058 2.162597 2.820444 2.801903 2.877041 14 H 1.109080 2.123562 3.028532 3.600550 4.096590 15 H 1.094924 2.140748 3.445946 4.086470 4.149398 6 7 8 9 10 6 H 0.000000 7 H 1.766760 0.000000 8 H 2.450005 3.092699 0.000000 9 C 2.758618 2.883362 2.278256 0.000000 10 Cl 4.310468 4.610459 2.927553 1.799958 0.000000 11 Cl 3.768103 3.068172 3.830763 1.799673 2.932735 12 H 4.281043 3.911811 2.370939 3.139683 3.297411 13 H 3.863871 2.388402 3.817233 3.939404 5.199383 14 H 4.511440 3.180532 3.985722 3.379910 4.275693 15 H 5.141021 3.948046 4.212428 4.514427 5.212544 11 12 13 14 15 11 Cl 0.000000 12 H 3.881490 0.000000 13 H 3.723830 3.086200 0.000000 14 H 2.734030 2.701296 1.767476 0.000000 15 H 4.369266 2.436516 1.784776 1.770276 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 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 -2.145028 0.439955 -1.334922 2 6 0 -1.343597 -0.741116 -0.931106 3 6 0 -0.896256 -1.015653 0.380803 4 6 0 -1.692447 -0.564069 1.591932 5 1 0 -2.656097 -1.087213 1.628591 6 1 0 -1.136791 -0.787338 2.505966 7 1 0 -1.889444 0.511789 1.574718 8 1 0 -0.459969 -2.008176 0.492514 9 6 0 0.768124 -0.094542 0.634789 10 17 0 2.072070 -0.819864 -0.371930 11 17 0 0.627279 1.656687 0.244683 12 1 0 -0.888895 -1.317997 -1.734822 13 1 0 -2.884370 0.736387 -0.584945 14 1 0 -1.468696 1.307593 -1.475766 15 1 0 -2.649443 0.271531 -2.292031 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9962663 1.2079530 1.0619397 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 426.0536015507 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 4.38D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 -0.001614 0.001012 0.000791 Ang= -0.24 deg. 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) = -1115.61184778 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0043 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 0.000021971 0.000301606 0.000043991 2 6 0.012946443 -0.013309209 0.007371441 3 6 0.000061309 -0.000230468 0.000360862 4 6 0.000183438 -0.000348871 -0.000089236 5 1 0.000011453 0.000007636 0.000052488 6 1 0.000014074 -0.000031653 -0.000010203 7 1 -0.000050581 0.000050422 -0.000039485 8 1 0.000163689 0.000108668 0.000043642 9 6 -0.013699070 0.013371027 -0.007925276 10 17 0.000079872 0.000010382 0.000097843 11 17 0.000298367 0.000054587 0.000111646 12 1 0.000006672 0.000005482 0.000003455 13 1 0.000029862 -0.000028482 -0.000004325 14 1 -0.000072635 -0.000012923 -0.000034022 15 1 0.000005136 0.000051794 0.000017180 ------------------------------------------------------------------- Cartesian Forces: Max 0.013699070 RMS 0.004292033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017932099 RMS 0.004047738 Search for a saddle point. Step number 9 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02543 0.00181 0.00216 0.00861 0.01253 Eigenvalues --- 0.01656 0.03066 0.04663 0.04758 0.04835 Eigenvalues --- 0.05353 0.05938 0.06380 0.07228 0.09765 Eigenvalues --- 0.11254 0.11765 0.12519 0.12755 0.13828 Eigenvalues --- 0.13908 0.15322 0.15974 0.17119 0.19355 Eigenvalues --- 0.20061 0.22847 0.26573 0.30213 0.30640 Eigenvalues --- 0.33661 0.33838 0.34186 0.34400 0.34699 Eigenvalues --- 0.35112 0.35262 0.35833 0.41214 Eigenvectors required to have negative eigenvalues: R9 A14 D17 A15 D18 1 -0.85189 0.16889 0.12882 0.12866 0.12621 D7 D16 A23 D25 D23 1 0.12618 0.12580 0.11743 0.11644 0.11538 RFO step: Lambda0=9.181925486D-03 Lambda=-8.92122900D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.043 Iteration 1 RMS(Cart)= 0.00321434 RMS(Int)= 0.00001108 Iteration 2 RMS(Cart)= 0.00001351 RMS(Int)= 0.00000652 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80310 -0.00002 0.00000 0.00043 0.00043 2.80353 R2 2.06747 0.00001 0.00000 -0.00002 -0.00002 2.06745 R3 2.09586 0.00001 0.00000 -0.00027 -0.00027 2.09559 R4 2.06911 0.00000 0.00000 -0.00000 -0.00000 2.06911 R5 2.67020 -0.01431 0.00000 -0.00408 -0.00408 2.66612 R6 2.05755 -0.00001 0.00000 -0.00002 -0.00002 2.05752 R7 2.86883 0.00000 0.00000 -0.00089 -0.00089 2.86794 R8 2.05965 0.00002 0.00000 -0.00025 -0.00025 2.05940 R9 3.62666 -0.01793 0.00000 0.01705 0.01705 3.64370 R10 2.07323 0.00000 0.00000 0.00007 0.00007 2.07330 R11 2.06496 0.00001 0.00000 -0.00006 -0.00006 2.06491 R12 2.06714 0.00000 0.00000 -0.00002 -0.00002 2.06712 R13 3.40143 -0.00000 0.00000 0.00072 0.00072 3.40214 R14 3.40089 -0.00008 0.00000 0.00053 0.00053 3.40142 A1 1.97603 0.00001 0.00000 -0.00007 -0.00007 1.97597 A2 1.90497 0.00006 0.00000 0.00010 0.00010 1.90507 A3 1.94378 -0.00004 0.00000 -0.00019 -0.00019 1.94359 A4 1.86209 -0.00001 0.00000 0.00038 0.00038 1.86246 A5 1.90665 0.00001 0.00000 -0.00021 -0.00021 1.90644 A6 1.86529 -0.00002 0.00000 0.00002 0.00002 1.86531 A7 2.18769 0.00006 0.00000 0.00095 0.00095 2.18864 A8 2.03369 0.00000 0.00000 -0.00024 -0.00025 2.03345 A9 2.03778 -0.00003 0.00000 0.00019 0.00019 2.03796 A10 2.11399 0.00450 0.00000 0.00329 0.00326 2.11725 A11 1.98102 0.00099 0.00000 0.00242 0.00239 1.98341 A12 1.87988 -0.01537 0.00000 -0.00656 -0.00655 1.87333 A13 1.98128 -0.00268 0.00000 0.00203 0.00200 1.98328 A14 1.77878 0.00864 0.00000 -0.00146 -0.00145 1.77733 A15 1.64722 0.00250 0.00000 -0.00366 -0.00366 1.64356 A16 1.92354 -0.00001 0.00000 -0.00022 -0.00022 1.92333 A17 1.91756 0.00000 0.00000 0.00034 0.00034 1.91790 A18 1.95461 -0.00001 0.00000 0.00012 0.00012 1.95473 A19 1.89786 -0.00000 0.00000 -0.00025 -0.00025 1.89762 A20 1.88738 -0.00000 0.00000 -0.00007 -0.00007 1.88731 A21 1.88146 0.00002 0.00000 0.00006 0.00006 1.88152 A22 1.93996 0.00013 0.00000 -0.00189 -0.00189 1.93807 A23 1.95032 0.00037 0.00000 -0.00086 -0.00086 1.94946 A24 1.90453 0.00005 0.00000 -0.00099 -0.00099 1.90354 D1 -0.64740 0.00011 0.00000 0.00340 0.00340 -0.64400 D2 2.73648 -0.00004 0.00000 -0.00107 -0.00107 2.73541 D3 1.42375 0.00014 0.00000 0.00390 0.00390 1.42765 D4 -1.47556 -0.00001 0.00000 -0.00058 -0.00058 -1.47613 D5 -2.80410 0.00013 0.00000 0.00387 0.00387 -2.80023 D6 0.57978 -0.00002 0.00000 -0.00060 -0.00060 0.57917 D7 0.53124 -0.00057 0.00000 -0.00958 -0.00959 0.52165 D8 2.98229 0.00235 0.00000 0.00235 0.00236 2.98465 D9 -1.50185 -0.00230 0.00000 -0.00431 -0.00431 -1.50616 D10 -2.85315 -0.00041 0.00000 -0.00515 -0.00515 -2.85830 D11 -0.40209 0.00250 0.00000 0.00678 0.00679 -0.39530 D12 1.39695 -0.00215 0.00000 0.00012 0.00012 1.39707 D13 1.14342 0.00492 0.00000 0.00738 0.00739 1.15081 D14 -3.04877 0.00491 0.00000 0.00716 0.00716 -3.04161 D15 -0.95844 0.00493 0.00000 0.00754 0.00755 -0.95089 D16 -1.30754 0.00069 0.00000 -0.00469 -0.00469 -1.31224 D17 0.78345 0.00068 0.00000 -0.00491 -0.00492 0.77853 D18 2.87378 0.00070 0.00000 -0.00453 -0.00453 2.86924 D19 -3.05622 -0.00550 0.00000 -0.00045 -0.00045 -3.05667 D20 -0.96523 -0.00551 0.00000 -0.00067 -0.00067 -0.96590 D21 1.12510 -0.00549 0.00000 -0.00029 -0.00029 1.12481 D22 -1.20063 0.00118 0.00000 0.00226 0.00226 -1.19838 D23 0.93168 0.00160 0.00000 -0.00097 -0.00097 0.93071 D24 2.84056 -0.00103 0.00000 0.00268 0.00267 2.84323 D25 -1.31031 -0.00061 0.00000 -0.00056 -0.00056 -1.31087 D26 0.83059 -0.00051 0.00000 0.00183 0.00183 0.83242 D27 2.96291 -0.00009 0.00000 -0.00141 -0.00140 2.96151 Item Value Threshold Converged? Maximum Force 0.017932 0.000015 NO RMS Force 0.004048 0.000010 NO Maximum Displacement 0.011177 0.000060 NO RMS Displacement 0.003220 0.000040 NO Predicted change in Energy= 1.155329D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005413 -0.009330 0.005539 2 6 0 0.014053 -0.011625 1.489075 3 6 0 1.166976 0.052131 2.299751 4 6 0 2.419759 0.771104 1.834065 5 1 0 2.226877 1.847235 1.742071 6 1 0 3.225509 0.619631 2.556435 7 1 0 2.766664 0.403240 0.864072 8 1 0 0.949676 0.194128 3.358173 9 6 0 1.808445 -1.751679 2.529107 10 17 0 0.673453 -2.717943 3.538729 11 17 0 2.041319 -2.581094 0.948702 12 1 0 -0.915522 -0.295076 1.980012 13 1 0 0.771552 0.639515 -0.429174 14 1 0 0.211109 -1.035502 -0.361074 15 1 0 -0.975534 0.277783 -0.387102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483563 0.000000 3 C 2.572239 1.410848 0.000000 4 C 3.127563 2.553253 1.517647 0.000000 5 H 3.375986 2.901027 2.157961 1.097143 0.000000 6 H 4.155921 3.442556 2.150698 1.092701 1.779737 7 H 2.920924 2.853000 2.177947 1.093870 1.774084 8 H 3.489009 2.100298 1.089789 2.194756 2.641172 9 C 3.557401 2.707268 1.928165 2.687233 3.707653 10 Cl 4.501810 3.458330 3.074401 4.257806 5.146062 11 Cl 3.412981 3.317225 3.086047 3.487737 4.502661 12 H 2.197343 1.088795 2.135318 3.504589 3.810615 13 H 1.094049 2.162745 2.819293 2.802883 2.879386 14 H 1.108939 2.123725 3.029293 3.600082 4.098379 15 H 1.094923 2.140813 3.443900 4.087170 4.153552 6 7 8 9 10 6 H 0.000000 7 H 1.766764 0.000000 8 H 2.450154 3.092849 0.000000 9 C 2.762594 2.886901 2.282762 0.000000 10 Cl 4.314776 4.612711 2.930710 1.800337 0.000000 11 Cl 3.772499 3.072382 3.833940 1.799955 2.932240 12 H 4.279848 3.910430 2.370150 3.137387 3.290095 13 H 3.864733 2.389306 3.817603 3.942636 5.198693 14 H 4.509760 3.178336 3.986260 3.378985 4.272334 15 H 5.141015 3.947812 4.211949 4.513705 5.206312 11 12 13 14 15 11 Cl 0.000000 12 H 3.877163 0.000000 13 H 3.726013 3.086075 0.000000 14 H 2.730209 2.701521 1.767601 0.000000 15 H 4.365656 2.436185 1.784637 1.770174 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 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 -2.138952 0.447636 -1.337520 2 6 0 -1.340239 -0.735728 -0.934203 3 6 0 -0.904055 -1.018944 0.377294 4 6 0 -1.700225 -0.567641 1.587951 5 1 0 -2.665262 -1.088453 1.622329 6 1 0 -1.146618 -0.794098 2.502408 7 1 0 -1.894581 0.508714 1.572523 8 1 0 -0.465816 -2.010628 0.487509 9 6 0 0.768983 -0.096571 0.638043 10 17 0 2.071042 -0.821360 -0.372173 11 17 0 0.630340 1.655588 0.250030 12 1 0 -0.882046 -1.309662 -1.738027 13 1 0 -2.882517 0.741003 -0.590532 14 1 0 -1.461574 1.315429 -1.471083 15 1 0 -2.638133 0.283292 -2.298076 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9945990 1.2075367 1.0615366 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 425.9422252621 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 4.36D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 -0.001537 0.001010 0.000812 Ang= -0.23 deg. 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) = -1115.61183615 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0043 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 0.000022934 0.000328986 0.000047557 2 6 0.012430361 -0.012896196 0.007064931 3 6 0.000050002 -0.000240225 0.000375780 4 6 0.000200135 -0.000378565 -0.000093129 5 1 0.000012810 0.000008884 0.000056712 6 1 0.000014829 -0.000033812 -0.000010654 7 1 -0.000054790 0.000055028 -0.000042385 8 1 0.000180184 0.000119297 0.000048342 9 6 -0.013234862 0.012959012 -0.007653004 10 17 0.000085879 0.000010955 0.000105896 11 17 0.000323963 0.000058992 0.000120927 12 1 0.000008990 -0.000001730 0.000002987 13 1 0.000035368 -0.000034692 -0.000004944 14 1 -0.000082979 -0.000015994 -0.000036826 15 1 0.000007176 0.000060058 0.000017809 ------------------------------------------------------------------- Cartesian Forces: Max 0.013234862 RMS 0.004144952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017338946 RMS 0.003898682 Search for a saddle point. Step number 10 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02549 0.00181 0.00216 0.00860 0.01253 Eigenvalues --- 0.01656 0.03050 0.04663 0.04758 0.04834 Eigenvalues --- 0.05354 0.05938 0.06378 0.07229 0.09759 Eigenvalues --- 0.11253 0.11763 0.12519 0.12755 0.13828 Eigenvalues --- 0.13906 0.15322 0.15973 0.17116 0.19355 Eigenvalues --- 0.20061 0.22845 0.26570 0.30212 0.30639 Eigenvalues --- 0.33661 0.33838 0.34186 0.34400 0.34699 Eigenvalues --- 0.35112 0.35261 0.35833 0.41212 Eigenvectors required to have negative eigenvalues: R9 A14 D17 A15 D18 1 -0.85312 0.16808 0.12915 0.12822 0.12647 D7 D16 A23 D25 D23 1 0.12635 0.12600 0.11677 0.11541 0.11422 RFO step: Lambda0=8.700596948D-03 Lambda=-8.45464995D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.044 Iteration 1 RMS(Cart)= 0.00320333 RMS(Int)= 0.00001104 Iteration 2 RMS(Cart)= 0.00001352 RMS(Int)= 0.00000654 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80353 -0.00002 0.00000 0.00044 0.00044 2.80396 R2 2.06745 0.00001 0.00000 -0.00002 -0.00002 2.06744 R3 2.09559 0.00001 0.00000 -0.00027 -0.00027 2.09532 R4 2.06911 0.00000 0.00000 0.00000 0.00000 2.06911 R5 2.66612 -0.01366 0.00000 -0.00397 -0.00397 2.66215 R6 2.05752 -0.00001 0.00000 -0.00003 -0.00003 2.05750 R7 2.86794 0.00001 0.00000 -0.00089 -0.00089 2.86705 R8 2.05940 0.00003 0.00000 -0.00025 -0.00025 2.05916 R9 3.64370 -0.01734 0.00000 0.01708 0.01708 3.66079 R10 2.07330 0.00000 0.00000 0.00007 0.00007 2.07337 R11 2.06491 0.00001 0.00000 -0.00005 -0.00005 2.06485 R12 2.06712 0.00000 0.00000 -0.00002 -0.00002 2.06709 R13 3.40214 -0.00000 0.00000 0.00067 0.00067 3.40281 R14 3.40142 -0.00009 0.00000 0.00047 0.00047 3.40189 A1 1.97597 0.00001 0.00000 -0.00007 -0.00007 1.97590 A2 1.90507 0.00006 0.00000 0.00014 0.00014 1.90521 A3 1.94359 -0.00005 0.00000 -0.00021 -0.00021 1.94338 A4 1.86246 -0.00001 0.00000 0.00038 0.00038 1.86284 A5 1.90644 0.00001 0.00000 -0.00022 -0.00022 1.90623 A6 1.86531 -0.00002 0.00000 0.00001 0.00001 1.86532 A7 2.18864 0.00006 0.00000 0.00094 0.00094 2.18958 A8 2.03345 0.00000 0.00000 -0.00024 -0.00024 2.03321 A9 2.03796 -0.00003 0.00000 0.00019 0.00019 2.03815 A10 2.11725 0.00431 0.00000 0.00324 0.00321 2.12046 A11 1.98341 0.00092 0.00000 0.00240 0.00236 1.98578 A12 1.87333 -0.01481 0.00000 -0.00663 -0.00662 1.86671 A13 1.98328 -0.00257 0.00000 0.00198 0.00196 1.98524 A14 1.77733 0.00834 0.00000 -0.00143 -0.00142 1.77590 A15 1.64356 0.00240 0.00000 -0.00364 -0.00363 1.63993 A16 1.92333 -0.00001 0.00000 -0.00021 -0.00021 1.92312 A17 1.91790 0.00000 0.00000 0.00034 0.00034 1.91825 A18 1.95473 -0.00001 0.00000 0.00013 0.00013 1.95485 A19 1.89762 -0.00000 0.00000 -0.00025 -0.00025 1.89736 A20 1.88731 -0.00000 0.00000 -0.00008 -0.00008 1.88723 A21 1.88152 0.00002 0.00000 0.00006 0.00006 1.88158 A22 1.93807 0.00014 0.00000 -0.00184 -0.00184 1.93623 A23 1.94946 0.00040 0.00000 -0.00079 -0.00080 1.94866 A24 1.90354 0.00005 0.00000 -0.00094 -0.00095 1.90260 D1 -0.64400 0.00012 0.00000 0.00351 0.00351 -0.64049 D2 2.73541 -0.00004 0.00000 -0.00100 -0.00100 2.73440 D3 1.42765 0.00016 0.00000 0.00403 0.00403 1.43168 D4 -1.47613 -0.00000 0.00000 -0.00048 -0.00048 -1.47661 D5 -2.80023 0.00015 0.00000 0.00401 0.00401 -2.79623 D6 0.57917 -0.00002 0.00000 -0.00050 -0.00050 0.57867 D7 0.52165 -0.00059 0.00000 -0.00968 -0.00969 0.51196 D8 2.98465 0.00226 0.00000 0.00233 0.00234 2.98699 D9 -1.50616 -0.00223 0.00000 -0.00435 -0.00436 -1.51052 D10 -2.85830 -0.00042 0.00000 -0.00521 -0.00522 -2.86352 D11 -0.39530 0.00243 0.00000 0.00680 0.00681 -0.38849 D12 1.39707 -0.00206 0.00000 0.00012 0.00012 1.39718 D13 1.15081 0.00475 0.00000 0.00750 0.00750 1.15831 D14 -3.04161 0.00475 0.00000 0.00727 0.00727 -3.03434 D15 -0.95089 0.00477 0.00000 0.00766 0.00766 -0.94323 D16 -1.31224 0.00067 0.00000 -0.00466 -0.00467 -1.31690 D17 0.77853 0.00066 0.00000 -0.00489 -0.00490 0.77363 D18 2.86924 0.00068 0.00000 -0.00450 -0.00451 2.86474 D19 -3.05667 -0.00531 0.00000 -0.00044 -0.00044 -3.05711 D20 -0.96590 -0.00532 0.00000 -0.00067 -0.00067 -0.96657 D21 1.12481 -0.00530 0.00000 -0.00028 -0.00028 1.12453 D22 -1.19838 0.00111 0.00000 0.00221 0.00221 -1.19617 D23 0.93071 0.00156 0.00000 -0.00086 -0.00086 0.92984 D24 2.84323 -0.00101 0.00000 0.00265 0.00265 2.84588 D25 -1.31087 -0.00056 0.00000 -0.00042 -0.00042 -1.31129 D26 0.83242 -0.00048 0.00000 0.00182 0.00182 0.83425 D27 2.96151 -0.00003 0.00000 -0.00125 -0.00125 2.96026 Item Value Threshold Converged? Maximum Force 0.017339 0.000015 NO RMS Force 0.003899 0.000010 NO Maximum Displacement 0.011209 0.000060 NO RMS Displacement 0.003209 0.000040 NO Predicted change in Energy= 1.108623D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006023 -0.010416 0.006132 2 6 0 0.015612 -0.013005 1.489891 3 6 0 1.166124 0.058063 2.299733 4 6 0 2.420314 0.773477 1.833881 5 1 0 2.229928 1.850065 1.741590 6 1 0 3.225856 0.620620 2.556150 7 1 0 2.766249 0.404602 0.863939 8 1 0 0.950049 0.195965 3.358813 9 6 0 1.808341 -1.755134 2.529167 10 17 0 0.668233 -2.719051 3.535894 11 17 0 2.038182 -2.583459 0.947466 12 1 0 -0.913146 -0.298574 1.981119 13 1 0 0.769864 0.640938 -0.428850 14 1 0 0.214126 -1.035786 -0.360932 15 1 0 -0.976006 0.274213 -0.385614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483793 0.000000 3 C 2.571212 1.408748 0.000000 4 C 3.127932 2.553326 1.517178 0.000000 5 H 3.379195 2.904751 2.157423 1.097181 0.000000 6 H 4.155494 3.441519 2.150516 1.092674 1.779583 7 H 2.920089 2.851704 2.177612 1.093859 1.774056 8 H 3.489162 2.099930 1.089658 2.195591 2.643775 9 C 3.557822 2.707209 1.937206 2.692918 3.714226 10 Cl 4.498272 3.454667 3.080317 4.261970 5.151237 11 Cl 3.411207 3.315456 3.093016 3.492962 4.508163 12 H 2.197381 1.088782 2.133557 3.504701 3.814831 13 H 1.094040 2.162893 2.818143 2.803838 2.881767 14 H 1.108795 2.123919 3.030172 3.599709 4.100267 15 H 1.094924 2.140870 3.441879 4.087838 4.157682 6 7 8 9 10 6 H 0.000000 7 H 1.766772 0.000000 8 H 2.450285 3.092977 0.000000 9 C 2.766638 2.890508 2.287305 0.000000 10 Cl 4.319113 4.615000 2.933956 1.800689 0.000000 11 Cl 3.776846 3.076617 3.837164 1.800202 2.931741 12 H 4.278658 3.909027 2.369409 3.135030 3.282803 13 H 3.865558 2.390128 3.817965 3.945815 5.197985 14 H 4.508167 3.176217 3.986890 3.378114 4.269057 15 H 5.140975 3.947513 4.211478 4.512958 5.200133 11 12 13 14 15 11 Cl 0.000000 12 H 3.872915 0.000000 13 H 3.728219 3.085961 0.000000 14 H 2.726605 2.701745 1.767728 0.000000 15 H 4.362193 2.435870 1.784494 1.770063 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 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 -2.132877 0.455162 -1.340152 2 6 0 -1.336933 -0.730460 -0.937145 3 6 0 -0.911926 -1.022131 0.373910 4 6 0 -1.708044 -0.570845 1.584020 5 1 0 -2.674471 -1.089292 1.616247 6 1 0 -1.156485 -0.800319 2.498930 7 1 0 -1.899741 0.505996 1.570172 8 1 0 -0.471795 -2.012976 0.482854 9 6 0 0.769829 -0.098542 0.641213 10 17 0 2.069992 -0.822979 -0.372320 11 17 0 0.633504 1.654490 0.255179 12 1 0 -0.875270 -1.301616 -1.740944 13 1 0 -2.880586 0.745685 -0.596208 14 1 0 -1.454475 1.323024 -1.466695 15 1 0 -2.626885 0.294704 -2.304035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9929408 1.2070916 1.0611034 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 425.8294320246 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 4.34D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001461 0.001006 0.000833 Ang= -0.22 deg. 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) = -1115.61182508 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0043 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 0.000023437 0.000353791 0.000050752 2 6 0.011924366 -0.012483111 0.006766145 3 6 0.000036408 -0.000248742 0.000385024 4 6 0.000215240 -0.000404956 -0.000095686 5 1 0.000014350 0.000010083 0.000060905 6 1 0.000015588 -0.000036164 -0.000011175 7 1 -0.000058801 0.000059456 -0.000045164 8 1 0.000195402 0.000129745 0.000052708 9 6 -0.012772262 0.012546138 -0.007381271 10 17 0.000091152 0.000011394 0.000112712 11 17 0.000346782 0.000063064 0.000129182 12 1 0.000011398 -0.000009337 0.000002537 13 1 0.000040819 -0.000040749 -0.000005519 14 1 -0.000093089 -0.000018919 -0.000039459 15 1 0.000009209 0.000068310 0.000018310 ------------------------------------------------------------------- Cartesian Forces: Max 0.012772262 RMS 0.003998977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016747304 RMS 0.003751369 Search for a saddle point. Step number 11 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02549 0.00181 0.00215 0.00860 0.01253 Eigenvalues --- 0.01656 0.03034 0.04663 0.04758 0.04834 Eigenvalues --- 0.05354 0.05938 0.06376 0.07227 0.09752 Eigenvalues --- 0.11252 0.11761 0.12519 0.12755 0.13827 Eigenvalues --- 0.13904 0.15321 0.15972 0.17113 0.19354 Eigenvalues --- 0.20061 0.22842 0.26567 0.30212 0.30639 Eigenvalues --- 0.33661 0.33838 0.34186 0.34400 0.34699 Eigenvalues --- 0.35111 0.35261 0.35833 0.41207 Eigenvectors required to have negative eigenvalues: R9 A14 D17 A15 D18 1 -0.85426 0.16728 0.12945 0.12780 0.12670 D7 D16 A23 D25 D23 1 0.12636 0.12618 0.11620 0.11456 0.11319 RFO step: Lambda0=8.238959227D-03 Lambda=-7.99883520D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.045 Iteration 1 RMS(Cart)= 0.00318795 RMS(Int)= 0.00001097 Iteration 2 RMS(Cart)= 0.00001355 RMS(Int)= 0.00000654 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80396 -0.00002 0.00000 0.00044 0.00044 2.80441 R2 2.06744 0.00001 0.00000 -0.00002 -0.00002 2.06742 R3 2.09532 0.00001 0.00000 -0.00027 -0.00027 2.09504 R4 2.06911 0.00000 0.00000 0.00000 0.00000 2.06911 R5 2.66215 -0.01302 0.00000 -0.00386 -0.00386 2.65829 R6 2.05750 -0.00001 0.00000 -0.00003 -0.00003 2.05747 R7 2.86705 0.00001 0.00000 -0.00088 -0.00088 2.86617 R8 2.05916 0.00003 0.00000 -0.00024 -0.00024 2.05891 R9 3.66079 -0.01675 0.00000 0.01713 0.01713 3.67791 R10 2.07337 0.00000 0.00000 0.00007 0.00007 2.07344 R11 2.06485 0.00001 0.00000 -0.00005 -0.00005 2.06481 R12 2.06709 0.00000 0.00000 -0.00002 -0.00002 2.06707 R13 3.40281 -0.00000 0.00000 0.00062 0.00062 3.40343 R14 3.40189 -0.00010 0.00000 0.00040 0.00040 3.40229 A1 1.97590 0.00001 0.00000 -0.00008 -0.00008 1.97582 A2 1.90521 0.00007 0.00000 0.00018 0.00018 1.90539 A3 1.94338 -0.00005 0.00000 -0.00022 -0.00022 1.94316 A4 1.86284 -0.00001 0.00000 0.00038 0.00038 1.86322 A5 1.90623 0.00001 0.00000 -0.00022 -0.00022 1.90600 A6 1.86532 -0.00002 0.00000 -0.00001 -0.00001 1.86531 A7 2.18958 0.00007 0.00000 0.00092 0.00092 2.19050 A8 2.03321 -0.00000 0.00000 -0.00023 -0.00024 2.03297 A9 2.03815 -0.00003 0.00000 0.00019 0.00019 2.03834 A10 2.12046 0.00413 0.00000 0.00318 0.00316 2.12362 A11 1.98578 0.00084 0.00000 0.00237 0.00233 1.98811 A12 1.86671 -0.01425 0.00000 -0.00668 -0.00667 1.86004 A13 1.98524 -0.00247 0.00000 0.00194 0.00192 1.98716 A14 1.77590 0.00805 0.00000 -0.00140 -0.00140 1.77451 A15 1.63993 0.00231 0.00000 -0.00361 -0.00361 1.63632 A16 1.92312 -0.00001 0.00000 -0.00021 -0.00021 1.92291 A17 1.91825 0.00000 0.00000 0.00034 0.00034 1.91859 A18 1.95485 -0.00001 0.00000 0.00013 0.00013 1.95498 A19 1.89736 -0.00000 0.00000 -0.00026 -0.00026 1.89710 A20 1.88723 -0.00000 0.00000 -0.00008 -0.00008 1.88715 A21 1.88158 0.00002 0.00000 0.00007 0.00007 1.88165 A22 1.93623 0.00015 0.00000 -0.00179 -0.00179 1.93444 A23 1.94866 0.00043 0.00000 -0.00073 -0.00074 1.94793 A24 1.90260 0.00006 0.00000 -0.00090 -0.00090 1.90170 D1 -0.64049 0.00014 0.00000 0.00362 0.00362 -0.63687 D2 2.73440 -0.00004 0.00000 -0.00092 -0.00092 2.73348 D3 1.43168 0.00018 0.00000 0.00418 0.00418 1.43586 D4 -1.47661 0.00000 0.00000 -0.00037 -0.00037 -1.47698 D5 -2.79623 0.00016 0.00000 0.00415 0.00415 -2.79208 D6 0.57867 -0.00001 0.00000 -0.00040 -0.00040 0.57827 D7 0.51196 -0.00061 0.00000 -0.00978 -0.00978 0.50218 D8 2.98699 0.00217 0.00000 0.00232 0.00232 2.98932 D9 -1.51052 -0.00216 0.00000 -0.00439 -0.00439 -1.51491 D10 -2.86352 -0.00043 0.00000 -0.00527 -0.00527 -2.86880 D11 -0.38849 0.00235 0.00000 0.00683 0.00683 -0.38166 D12 1.39718 -0.00198 0.00000 0.00012 0.00012 1.39730 D13 1.15831 0.00459 0.00000 0.00761 0.00761 1.16593 D14 -3.03434 0.00458 0.00000 0.00737 0.00737 -3.02696 D15 -0.94323 0.00460 0.00000 0.00777 0.00777 -0.93546 D16 -1.31690 0.00066 0.00000 -0.00463 -0.00463 -1.32153 D17 0.77363 0.00065 0.00000 -0.00487 -0.00487 0.76876 D18 2.86474 0.00067 0.00000 -0.00447 -0.00447 2.86027 D19 -3.05711 -0.00512 0.00000 -0.00043 -0.00043 -3.05754 D20 -0.96657 -0.00513 0.00000 -0.00067 -0.00067 -0.96724 D21 1.12453 -0.00511 0.00000 -0.00027 -0.00027 1.12426 D22 -1.19617 0.00104 0.00000 0.00216 0.00216 -1.19401 D23 0.92984 0.00152 0.00000 -0.00076 -0.00076 0.92908 D24 2.84588 -0.00099 0.00000 0.00263 0.00262 2.84850 D25 -1.31129 -0.00051 0.00000 -0.00029 -0.00030 -1.31159 D26 0.83425 -0.00045 0.00000 0.00182 0.00182 0.83607 D27 2.96026 0.00003 0.00000 -0.00111 -0.00110 2.95916 Item Value Threshold Converged? Maximum Force 0.016747 0.000015 NO RMS Force 0.003751 0.000010 NO Maximum Displacement 0.011231 0.000060 NO RMS Displacement 0.003193 0.000040 NO Predicted change in Energy= 1.099345D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006631 -0.011509 0.006716 2 6 0 0.017166 -0.014389 1.490704 3 6 0 1.165274 0.064006 2.299732 4 6 0 2.420857 0.775861 1.833696 5 1 0 2.232978 1.852906 1.741136 6 1 0 3.226205 0.621603 2.555844 7 1 0 2.765792 0.406000 0.863786 8 1 0 0.950446 0.197841 3.359456 9 6 0 1.808170 -1.758624 2.529219 10 17 0 0.663035 -2.720198 3.533060 11 17 0 2.035162 -2.585854 0.946291 12 1 0 -0.910769 -0.302076 1.982222 13 1 0 0.768220 0.642290 -0.428524 14 1 0 0.217030 -1.036077 -0.360837 15 1 0 -0.976449 0.270738 -0.384122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484028 0.000000 3 C 2.570228 1.406707 0.000000 4 C 3.128305 2.553404 1.516713 0.000000 5 H 3.382435 2.908493 2.156892 1.097220 0.000000 6 H 4.155062 3.440487 2.150337 1.092648 1.779426 7 H 2.919221 2.850387 2.177283 1.093848 1.774026 8 H 3.489337 2.099593 1.089531 2.196397 2.646334 9 C 3.558226 2.707133 1.946268 2.698658 3.720844 10 Cl 4.494770 3.451053 3.086282 4.266170 5.156451 11 Cl 3.409544 3.313778 3.100043 3.498196 4.513701 12 H 2.197425 1.088768 2.131849 3.504817 3.819059 13 H 1.094031 2.163041 2.816992 2.804762 2.884186 14 H 1.108650 2.124146 3.031167 3.599437 4.102262 15 H 1.094927 2.140920 3.439881 4.088466 4.161778 6 7 8 9 10 6 H 0.000000 7 H 1.766784 0.000000 8 H 2.450397 3.093086 0.000000 9 C 2.770742 2.894185 2.291885 0.000000 10 Cl 4.323475 4.617329 2.937294 1.801016 0.000000 11 Cl 3.781142 3.080880 3.840434 1.800416 2.931238 12 H 4.277474 3.907604 2.368715 3.132629 3.275556 13 H 3.866339 2.390856 3.818316 3.948940 5.197262 14 H 4.506669 3.174189 3.987609 3.377310 4.265866 15 H 5.140896 3.947144 4.211011 4.512202 5.194027 11 12 13 14 15 11 Cl 0.000000 12 H 3.868759 0.000000 13 H 3.730438 3.085859 0.000000 14 H 2.723231 2.701965 1.767854 0.000000 15 H 4.358889 2.435573 1.784347 1.769944 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 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 -2.126814 0.462531 -1.342813 2 6 0 -1.333689 -0.725315 -0.939933 3 6 0 -0.919865 -1.025213 0.370652 4 6 0 -1.715897 -0.573687 1.580146 5 1 0 -2.683713 -1.089738 1.610353 6 1 0 -1.166379 -0.806006 2.495535 7 1 0 -1.904921 0.503632 1.567672 8 1 0 -0.477908 -2.015219 0.478543 9 6 0 0.770667 -0.100455 0.644302 10 17 0 2.068922 -0.824719 -0.372376 11 17 0 0.636772 1.653393 0.260130 12 1 0 -0.868589 -1.293866 -1.743580 13 1 0 -2.878573 0.750440 -0.601955 14 1 0 -1.447404 1.330376 -1.462617 15 1 0 -2.615728 0.305760 -2.309897 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9912939 1.2066139 1.0606373 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 425.7149496458 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 4.31D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 -0.001384 0.001001 0.000854 Ang= -0.22 deg. 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) = -1115.61181415 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0043 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 0.000023487 0.000376048 0.000053627 2 6 0.011428836 -0.012070587 0.006475140 3 6 0.000021002 -0.000256176 0.000389043 4 6 0.000228751 -0.000427999 -0.000096978 5 1 0.000016090 0.000011205 0.000065069 6 1 0.000016380 -0.000038741 -0.000011787 7 1 -0.000062619 0.000063690 -0.000047843 8 1 0.000209300 0.000139996 0.000056730 9 6 -0.012312167 0.012133094 -0.007110696 10 17 0.000095745 0.000011678 0.000118335 11 17 0.000366863 0.000066770 0.000136390 12 1 0.000013903 -0.000017287 0.000002145 13 1 0.000046191 -0.000046616 -0.000006029 14 1 -0.000102964 -0.000021660 -0.000041886 15 1 0.000011202 0.000076587 0.000018741 ------------------------------------------------------------------- Cartesian Forces: Max 0.012312167 RMS 0.003854301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016158210 RMS 0.003605985 Search for a saddle point. Step number 12 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02545 0.00181 0.00215 0.00860 0.01253 Eigenvalues --- 0.01656 0.03017 0.04662 0.04757 0.04833 Eigenvalues --- 0.05354 0.05938 0.06373 0.07225 0.09746 Eigenvalues --- 0.11250 0.11758 0.12519 0.12754 0.13827 Eigenvalues --- 0.13902 0.15321 0.15971 0.17110 0.19354 Eigenvalues --- 0.20060 0.22838 0.26564 0.30212 0.30638 Eigenvalues --- 0.33660 0.33837 0.34186 0.34400 0.34699 Eigenvalues --- 0.35111 0.35261 0.35833 0.41200 Eigenvectors required to have negative eigenvalues: R9 A14 D17 A15 D18 1 -0.85533 0.16649 0.12971 0.12739 0.12690 D16 D7 A23 D25 D23 1 0.12632 0.12624 0.11570 0.11389 0.11230 RFO step: Lambda0=7.795092760D-03 Lambda=-7.55478552D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.046 Iteration 1 RMS(Cart)= 0.00316907 RMS(Int)= 0.00001089 Iteration 2 RMS(Cart)= 0.00001351 RMS(Int)= 0.00000653 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80441 -0.00002 0.00000 0.00045 0.00045 2.80486 R2 2.06742 0.00001 0.00000 -0.00002 -0.00002 2.06740 R3 2.09504 0.00001 0.00000 -0.00028 -0.00028 2.09477 R4 2.06911 0.00000 0.00000 0.00001 0.00001 2.06912 R5 2.65829 -0.01241 0.00000 -0.00375 -0.00375 2.65454 R6 2.05747 -0.00001 0.00000 -0.00003 -0.00003 2.05745 R7 2.86617 0.00001 0.00000 -0.00087 -0.00087 2.86530 R8 2.05891 0.00003 0.00000 -0.00024 -0.00024 2.05868 R9 3.67791 -0.01616 0.00000 0.01717 0.01717 3.69508 R10 2.07344 0.00000 0.00000 0.00007 0.00007 2.07352 R11 2.06481 0.00001 0.00000 -0.00005 -0.00005 2.06476 R12 2.06707 0.00000 0.00000 -0.00002 -0.00002 2.06705 R13 3.40343 -0.00000 0.00000 0.00057 0.00057 3.40400 R14 3.40229 -0.00010 0.00000 0.00034 0.00034 3.40264 A1 1.97582 0.00001 0.00000 -0.00008 -0.00008 1.97574 A2 1.90539 0.00007 0.00000 0.00022 0.00022 1.90560 A3 1.94316 -0.00005 0.00000 -0.00024 -0.00024 1.94292 A4 1.86322 -0.00001 0.00000 0.00038 0.00038 1.86361 A5 1.90600 0.00001 0.00000 -0.00023 -0.00023 1.90577 A6 1.86531 -0.00002 0.00000 -0.00002 -0.00002 1.86529 A7 2.19050 0.00007 0.00000 0.00090 0.00090 2.19140 A8 2.03297 -0.00000 0.00000 -0.00023 -0.00023 2.03274 A9 2.03834 -0.00003 0.00000 0.00019 0.00019 2.03852 A10 2.12362 0.00395 0.00000 0.00313 0.00310 2.12672 A11 1.98811 0.00077 0.00000 0.00234 0.00230 1.99041 A12 1.86004 -0.01370 0.00000 -0.00673 -0.00672 1.85332 A13 1.98716 -0.00236 0.00000 0.00189 0.00187 1.98903 A14 1.77451 0.00775 0.00000 -0.00138 -0.00137 1.77314 A15 1.63632 0.00222 0.00000 -0.00359 -0.00359 1.63274 A16 1.92291 -0.00001 0.00000 -0.00020 -0.00020 1.92270 A17 1.91859 0.00000 0.00000 0.00034 0.00034 1.91893 A18 1.95498 -0.00001 0.00000 0.00013 0.00013 1.95512 A19 1.89710 -0.00000 0.00000 -0.00027 -0.00027 1.89683 A20 1.88715 -0.00000 0.00000 -0.00008 -0.00008 1.88707 A21 1.88165 0.00002 0.00000 0.00007 0.00007 1.88172 A22 1.93444 0.00016 0.00000 -0.00173 -0.00174 1.93271 A23 1.94793 0.00045 0.00000 -0.00068 -0.00068 1.94725 A24 1.90170 0.00006 0.00000 -0.00086 -0.00086 1.90084 D1 -0.63687 0.00015 0.00000 0.00375 0.00375 -0.63312 D2 2.73348 -0.00004 0.00000 -0.00083 -0.00083 2.73265 D3 1.43586 0.00019 0.00000 0.00433 0.00433 1.44019 D4 -1.47698 0.00001 0.00000 -0.00025 -0.00025 -1.47723 D5 -2.79208 0.00018 0.00000 0.00430 0.00430 -2.78778 D6 0.57827 -0.00001 0.00000 -0.00028 -0.00028 0.57799 D7 0.50218 -0.00063 0.00000 -0.00986 -0.00986 0.49231 D8 2.98932 0.00209 0.00000 0.00230 0.00231 2.99163 D9 -1.51491 -0.00210 0.00000 -0.00442 -0.00442 -1.51933 D10 -2.86880 -0.00044 0.00000 -0.00531 -0.00532 -2.87411 D11 -0.38166 0.00228 0.00000 0.00685 0.00685 -0.37480 D12 1.39730 -0.00191 0.00000 0.00013 0.00013 1.39743 D13 1.16593 0.00442 0.00000 0.00772 0.00772 1.17365 D14 -3.02696 0.00441 0.00000 0.00747 0.00747 -3.01949 D15 -0.93546 0.00444 0.00000 0.00787 0.00788 -0.92758 D16 -1.32153 0.00064 0.00000 -0.00459 -0.00459 -1.32612 D17 0.76876 0.00063 0.00000 -0.00484 -0.00484 0.76393 D18 2.86027 0.00066 0.00000 -0.00443 -0.00443 2.85583 D19 -3.05754 -0.00493 0.00000 -0.00040 -0.00040 -3.05794 D20 -0.96724 -0.00494 0.00000 -0.00065 -0.00065 -0.96789 D21 1.12426 -0.00492 0.00000 -0.00025 -0.00025 1.12401 D22 -1.19401 0.00097 0.00000 0.00211 0.00211 -1.19190 D23 0.92908 0.00147 0.00000 -0.00066 -0.00066 0.92842 D24 2.84850 -0.00097 0.00000 0.00261 0.00260 2.85110 D25 -1.31159 -0.00046 0.00000 -0.00017 -0.00018 -1.31177 D26 0.83607 -0.00042 0.00000 0.00181 0.00182 0.83789 D27 2.95916 0.00009 0.00000 -0.00096 -0.00096 2.95821 Item Value Threshold Converged? Maximum Force 0.016158 0.000015 NO RMS Force 0.003606 0.000010 NO Maximum Displacement 0.011245 0.000060 NO RMS Displacement 0.003174 0.000040 NO Predicted change in Energy= 1.116787D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007238 -0.012607 0.007292 2 6 0 0.018712 -0.015774 1.491511 3 6 0 1.164424 0.069957 2.299746 4 6 0 2.421385 0.778257 1.833509 5 1 0 2.236023 1.855757 1.740714 6 1 0 3.226554 0.622578 2.555516 7 1 0 2.765292 0.407438 0.863612 8 1 0 0.950865 0.199754 3.360100 9 6 0 1.807943 -1.762150 2.529267 10 17 0 0.657867 -2.721388 3.530231 11 17 0 2.032262 -2.588279 0.945176 12 1 0 -0.908394 -0.305575 1.983319 13 1 0 0.766631 0.643560 -0.428199 14 1 0 0.219807 -1.036379 -0.360788 15 1 0 -0.976860 0.267370 -0.382628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484266 0.000000 3 C 2.569287 1.404724 0.000000 4 C 3.128680 2.553486 1.516251 0.000000 5 H 3.385707 2.912250 2.156368 1.097259 0.000000 6 H 4.154624 3.439455 2.150160 1.092624 1.779266 7 H 2.918319 2.849047 2.176960 1.093836 1.773996 8 H 3.489534 2.099283 1.089406 2.197174 2.648846 9 C 3.558623 2.707049 1.955354 2.704451 3.727508 10 Cl 4.491315 3.447499 3.092297 4.270407 5.161705 11 Cl 3.407996 3.312197 3.107124 3.503443 4.519276 12 H 2.197475 1.088754 2.130194 3.504935 3.823294 13 H 1.094021 2.163189 2.815838 2.805651 2.886645 14 H 1.108503 2.124402 3.032280 3.599276 4.104375 15 H 1.094931 2.140965 3.437906 4.089051 4.165834 6 7 8 9 10 6 H 0.000000 7 H 1.766801 0.000000 8 H 2.450488 3.093174 0.000000 9 C 2.774900 2.897936 2.296505 0.000000 10 Cl 4.327855 4.619703 2.940726 1.801317 0.000000 11 Cl 3.785384 3.085176 3.843749 1.800598 2.930731 12 H 4.276292 3.906163 2.368065 3.130201 3.268373 13 H 3.867068 2.391480 3.818653 3.952009 5.196525 14 H 4.505275 3.172265 3.988419 3.376587 4.262767 15 H 5.140774 3.946700 4.210548 4.511453 5.188013 11 12 13 14 15 11 Cl 0.000000 12 H 3.864704 0.000000 13 H 3.732662 3.085771 0.000000 14 H 2.720098 2.702176 1.767980 0.000000 15 H 4.355756 2.435295 1.784196 1.769816 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 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 -2.120772 0.469743 -1.345499 2 6 0 -1.330516 -0.720295 -0.942569 3 6 0 -0.927871 -1.028188 0.367519 4 6 0 -1.723778 -0.576170 1.576332 5 1 0 -2.692983 -1.089801 1.604656 6 1 0 -1.176287 -0.811162 2.492226 7 1 0 -1.910119 0.501618 1.565032 8 1 0 -0.484154 -2.017359 0.474570 9 6 0 0.771503 -0.102309 0.647312 10 17 0 2.067835 -0.826579 -0.372344 11 17 0 0.640147 1.652298 0.264882 12 1 0 -0.862020 -1.286414 -1.745940 13 1 0 -2.876474 0.755274 -0.607752 14 1 0 -1.440368 1.337486 -1.458859 15 1 0 -2.604691 0.316454 -2.315653 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9896600 1.2061003 1.0601362 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 425.5985392263 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 4.29D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 -0.001309 0.000994 0.000874 Ang= -0.21 deg. 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) = -1115.61180306 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0043 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 0.000023098 0.000395793 0.000056225 2 6 0.010944076 -0.011659241 0.006191893 3 6 0.000004158 -0.000262572 0.000388284 4 6 0.000240673 -0.000447690 -0.000097094 5 1 0.000018030 0.000012238 0.000069210 6 1 0.000017222 -0.000041558 -0.000012507 7 1 -0.000066252 0.000067731 -0.000050442 8 1 0.000221842 0.000150028 0.000060399 9 6 -0.011855337 0.011720501 -0.006841790 10 17 0.000099708 0.000011797 0.000122819 11 17 0.000384264 0.000070077 0.000142547 12 1 0.000016511 -0.000025536 0.000001837 13 1 0.000051462 -0.000052270 -0.000006458 14 1 -0.000112581 -0.000024197 -0.000044068 15 1 0.000013127 0.000084898 0.000019145 ------------------------------------------------------------------- Cartesian Forces: Max 0.011855337 RMS 0.003711092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015572553 RMS 0.003462686 Search for a saddle point. Step number 13 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02537 0.00181 0.00214 0.00859 0.01254 Eigenvalues --- 0.01654 0.03001 0.04662 0.04757 0.04832 Eigenvalues --- 0.05354 0.05938 0.06370 0.07221 0.09739 Eigenvalues --- 0.11248 0.11755 0.12519 0.12754 0.13827 Eigenvalues --- 0.13899 0.15321 0.15971 0.17106 0.19354 Eigenvalues --- 0.20060 0.22834 0.26561 0.30212 0.30637 Eigenvalues --- 0.33660 0.33837 0.34186 0.34400 0.34699 Eigenvalues --- 0.35111 0.35261 0.35833 0.41190 Eigenvectors required to have negative eigenvalues: R9 A14 D17 D18 A15 1 -0.85632 0.16571 0.12992 0.12707 0.12699 D16 D7 A23 D25 D23 1 0.12644 0.12600 0.11529 0.11337 0.11154 RFO step: Lambda0=7.367212428D-03 Lambda=-7.12333935D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.047 Iteration 1 RMS(Cart)= 0.00314768 RMS(Int)= 0.00001080 Iteration 2 RMS(Cart)= 0.00001346 RMS(Int)= 0.00000651 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80486 -0.00003 0.00000 0.00046 0.00046 2.80532 R2 2.06740 0.00001 0.00000 -0.00002 -0.00002 2.06738 R3 2.09477 0.00001 0.00000 -0.00028 -0.00028 2.09449 R4 2.06912 0.00000 0.00000 0.00001 0.00001 2.06913 R5 2.65454 -0.01181 0.00000 -0.00364 -0.00364 2.65090 R6 2.05745 -0.00001 0.00000 -0.00003 -0.00003 2.05742 R7 2.86530 0.00001 0.00000 -0.00086 -0.00086 2.86443 R8 2.05868 0.00003 0.00000 -0.00023 -0.00023 2.05845 R9 3.69508 -0.01557 0.00000 0.01722 0.01722 3.71230 R10 2.07352 0.00000 0.00000 0.00008 0.00008 2.07360 R11 2.06476 0.00001 0.00000 -0.00004 -0.00004 2.06472 R12 2.06705 0.00000 0.00000 -0.00002 -0.00002 2.06703 R13 3.40400 -0.00000 0.00000 0.00052 0.00052 3.40452 R14 3.40264 -0.00011 0.00000 0.00028 0.00028 3.40292 A1 1.97574 0.00001 0.00000 -0.00008 -0.00008 1.97566 A2 1.90560 0.00007 0.00000 0.00025 0.00025 1.90586 A3 1.94292 -0.00005 0.00000 -0.00025 -0.00025 1.94267 A4 1.86361 -0.00001 0.00000 0.00039 0.00039 1.86399 A5 1.90577 0.00001 0.00000 -0.00024 -0.00024 1.90553 A6 1.86529 -0.00002 0.00000 -0.00003 -0.00003 1.86526 A7 2.19140 0.00007 0.00000 0.00089 0.00088 2.19228 A8 2.03274 -0.00000 0.00000 -0.00023 -0.00023 2.03251 A9 2.03852 -0.00003 0.00000 0.00019 0.00019 2.03872 A10 2.12672 0.00377 0.00000 0.00307 0.00304 2.12976 A11 1.99041 0.00071 0.00000 0.00230 0.00227 1.99268 A12 1.85332 -0.01315 0.00000 -0.00676 -0.00675 1.84656 A13 1.98903 -0.00226 0.00000 0.00184 0.00182 1.99085 A14 1.77314 0.00746 0.00000 -0.00135 -0.00135 1.77179 A15 1.63274 0.00212 0.00000 -0.00357 -0.00356 1.62917 A16 1.92270 -0.00001 0.00000 -0.00020 -0.00020 1.92250 A17 1.91893 0.00000 0.00000 0.00034 0.00034 1.91927 A18 1.95512 -0.00001 0.00000 0.00014 0.00014 1.95525 A19 1.89683 -0.00000 0.00000 -0.00028 -0.00028 1.89655 A20 1.88707 -0.00000 0.00000 -0.00009 -0.00009 1.88699 A21 1.88172 0.00002 0.00000 0.00008 0.00008 1.88179 A22 1.93271 0.00017 0.00000 -0.00168 -0.00168 1.93102 A23 1.94725 0.00047 0.00000 -0.00063 -0.00063 1.94662 A24 1.90084 0.00007 0.00000 -0.00082 -0.00082 1.90002 D1 -0.63312 0.00016 0.00000 0.00388 0.00388 -0.62924 D2 2.73265 -0.00003 0.00000 -0.00073 -0.00073 2.73192 D3 1.44019 0.00021 0.00000 0.00449 0.00449 1.44468 D4 -1.47723 0.00001 0.00000 -0.00013 -0.00013 -1.47735 D5 -2.78778 0.00019 0.00000 0.00446 0.00446 -2.78332 D6 0.57799 -0.00000 0.00000 -0.00016 -0.00016 0.57783 D7 0.49231 -0.00065 0.00000 -0.00993 -0.00994 0.48238 D8 2.99163 0.00200 0.00000 0.00228 0.00229 2.99392 D9 -1.51933 -0.00203 0.00000 -0.00445 -0.00445 -1.52377 D10 -2.87411 -0.00045 0.00000 -0.00535 -0.00535 -2.87947 D11 -0.37480 0.00220 0.00000 0.00687 0.00687 -0.36793 D12 1.39743 -0.00183 0.00000 0.00014 0.00014 1.39757 D13 1.17365 0.00426 0.00000 0.00782 0.00783 1.18147 D14 -3.01949 0.00425 0.00000 0.00756 0.00757 -3.01192 D15 -0.92758 0.00427 0.00000 0.00798 0.00798 -0.91960 D16 -1.32612 0.00063 0.00000 -0.00454 -0.00454 -1.33066 D17 0.76393 0.00062 0.00000 -0.00479 -0.00480 0.75913 D18 2.85583 0.00064 0.00000 -0.00438 -0.00438 2.85145 D19 -3.05794 -0.00475 0.00000 -0.00037 -0.00037 -3.05831 D20 -0.96789 -0.00476 0.00000 -0.00063 -0.00063 -0.96852 D21 1.12401 -0.00473 0.00000 -0.00021 -0.00022 1.12380 D22 -1.19190 0.00090 0.00000 0.00207 0.00207 -1.18983 D23 0.92842 0.00143 0.00000 -0.00057 -0.00057 0.92784 D24 2.85110 -0.00095 0.00000 0.00258 0.00258 2.85368 D25 -1.31177 -0.00042 0.00000 -0.00006 -0.00007 -1.31183 D26 0.83789 -0.00039 0.00000 0.00182 0.00182 0.83971 D27 2.95821 0.00014 0.00000 -0.00083 -0.00082 2.95739 Item Value Threshold Converged? Maximum Force 0.015573 0.000015 NO RMS Force 0.003463 0.000010 NO Maximum Displacement 0.011252 0.000060 NO RMS Displacement 0.003153 0.000040 NO Predicted change in Energy= 1.150562D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007843 -0.013709 0.007858 2 6 0 0.020250 -0.017160 1.492311 3 6 0 1.163573 0.075911 2.299772 4 6 0 2.421896 0.780663 1.833320 5 1 0 2.239061 1.858620 1.740330 6 1 0 3.226900 0.623539 2.555165 7 1 0 2.764746 0.408922 0.863416 8 1 0 0.951303 0.201705 3.360743 9 6 0 1.807666 -1.765712 2.529314 10 17 0 0.652740 -2.722625 3.527412 11 17 0 2.029486 -2.590739 0.944126 12 1 0 -0.906026 -0.309067 1.984408 13 1 0 0.765104 0.644739 -0.427875 14 1 0 0.222442 -1.036693 -0.360787 15 1 0 -0.977235 0.264124 -0.381135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484509 0.000000 3 C 2.568387 1.402798 0.000000 4 C 3.129055 2.553568 1.515794 0.000000 5 H 3.389012 2.916022 2.155852 1.097299 0.000000 6 H 4.154176 3.438423 2.149986 1.092602 1.779102 7 H 2.917381 2.847686 2.176642 1.093824 1.773964 8 H 3.489750 2.099000 1.089285 2.197921 2.651306 9 C 3.559019 2.706966 1.964465 2.710298 3.734217 10 Cl 4.487915 3.444012 3.098364 4.274680 5.166999 11 Cl 3.406570 3.310716 3.114259 3.508704 4.524893 12 H 2.197531 1.088741 2.128591 3.505054 3.827533 13 H 1.094011 2.163339 2.814676 2.806499 2.889147 14 H 1.108354 2.124688 3.033511 3.599234 4.106614 15 H 1.094937 2.141005 3.435950 4.089587 4.169843 6 7 8 9 10 6 H 0.000000 7 H 1.766822 0.000000 8 H 2.450559 3.093244 0.000000 9 C 2.779103 2.901767 2.301165 0.000000 10 Cl 4.332249 4.622125 2.944253 1.801593 0.000000 11 Cl 3.789569 3.089513 3.847111 1.800749 2.930221 12 H 4.275113 3.904702 2.367458 3.127756 3.261269 13 H 3.867740 2.391989 3.818976 3.955019 5.195774 14 H 4.503988 3.170455 3.989317 3.375957 4.259767 15 H 5.140602 3.946176 4.210084 4.510723 5.182107 11 12 13 14 15 11 Cl 0.000000 12 H 3.860757 0.000000 13 H 3.734885 3.085698 0.000000 14 H 2.717215 2.702373 1.768106 0.000000 15 H 4.352807 2.435039 1.784041 1.769680 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 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 -2.114761 0.476796 -1.348206 2 6 0 -1.327421 -0.715399 -0.945052 3 6 0 -0.935943 -1.031054 0.364509 4 6 0 -1.731683 -0.578302 1.572583 5 1 0 -2.702271 -1.089494 1.599162 6 1 0 -1.186199 -0.815793 2.489003 7 1 0 -1.915335 0.499945 1.562259 8 1 0 -0.490532 -2.019398 0.470929 9 6 0 0.772343 -0.104103 0.650245 10 17 0 2.066734 -0.828557 -0.372229 11 17 0 0.643629 1.651207 0.269436 12 1 0 -0.855577 -1.279261 -1.748034 13 1 0 -2.874287 0.760192 -0.613584 14 1 0 -1.433371 1.344355 -1.455434 15 1 0 -2.593798 0.326781 -2.321297 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9880410 1.2055479 1.0595982 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 425.4800014630 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 4.27D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001234 0.000986 0.000894 Ang= -0.21 deg. 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) = -1115.61179162 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0043 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 0.000022291 0.000413067 0.000058573 2 6 0.010470302 -0.011249652 0.005916312 3 6 -0.000013824 -0.000267898 0.000383201 4 6 0.000251021 -0.000464066 -0.000096136 5 1 0.000020160 0.000013180 0.000073336 6 1 0.000018124 -0.000044614 -0.000013355 7 1 -0.000069711 0.000071592 -0.000052973 8 1 0.000232995 0.000159823 0.000063707 9 6 -0.011402404 0.011308914 -0.006574977 10 17 0.000103087 0.000011753 0.000126230 11 17 0.000399063 0.000072960 0.000147668 12 1 0.000019222 -0.000034047 0.000001626 13 1 0.000056611 -0.000057701 -0.000006801 14 1 -0.000121904 -0.000026529 -0.000045960 15 1 0.000014968 0.000093220 0.000019549 ------------------------------------------------------------------- Cartesian Forces: Max 0.011402404 RMS 0.003569487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014991079 RMS 0.003321601 Search for a saddle point. Step number 14 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02525 0.00181 0.00213 0.00859 0.01254 Eigenvalues --- 0.01651 0.02984 0.04662 0.04757 0.04830 Eigenvalues --- 0.05354 0.05938 0.06366 0.07217 0.09732 Eigenvalues --- 0.11247 0.11752 0.12519 0.12754 0.13827 Eigenvalues --- 0.13897 0.15320 0.15970 0.17102 0.19353 Eigenvalues --- 0.20060 0.22830 0.26557 0.30211 0.30637 Eigenvalues --- 0.33659 0.33836 0.34186 0.34400 0.34699 Eigenvalues --- 0.35111 0.35260 0.35833 0.41177 Eigenvectors required to have negative eigenvalues: R9 A14 D17 D18 A15 1 -0.85724 0.16495 0.13010 0.12722 0.12661 D16 D7 A23 D25 D23 1 0.12653 0.12568 0.11495 0.11301 0.11091 RFO step: Lambda0=6.953824071D-03 Lambda=-6.70511988D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.048 Iteration 1 RMS(Cart)= 0.00312479 RMS(Int)= 0.00001070 Iteration 2 RMS(Cart)= 0.00001338 RMS(Int)= 0.00000649 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80532 -0.00003 0.00000 0.00047 0.00047 2.80578 R2 2.06738 0.00001 0.00000 -0.00002 -0.00002 2.06736 R3 2.09449 0.00002 0.00000 -0.00028 -0.00028 2.09420 R4 2.06913 0.00000 0.00000 0.00001 0.00001 2.06915 R5 2.65090 -0.01123 0.00000 -0.00354 -0.00354 2.64737 R6 2.05742 -0.00001 0.00000 -0.00003 -0.00003 2.05740 R7 2.86443 0.00001 0.00000 -0.00086 -0.00086 2.86358 R8 2.05845 0.00004 0.00000 -0.00022 -0.00022 2.05823 R9 3.71230 -0.01499 0.00000 0.01726 0.01726 3.72956 R10 2.07360 0.00000 0.00000 0.00008 0.00008 2.07367 R11 2.06472 0.00001 0.00000 -0.00004 -0.00004 2.06468 R12 2.06703 0.00000 0.00000 -0.00002 -0.00002 2.06701 R13 3.40452 -0.00000 0.00000 0.00048 0.00048 3.40499 R14 3.40292 -0.00011 0.00000 0.00023 0.00023 3.40315 A1 1.97566 0.00001 0.00000 -0.00009 -0.00009 1.97557 A2 1.90586 0.00008 0.00000 0.00029 0.00029 1.90615 A3 1.94267 -0.00006 0.00000 -0.00027 -0.00027 1.94240 A4 1.86399 -0.00001 0.00000 0.00039 0.00039 1.86438 A5 1.90553 0.00001 0.00000 -0.00025 -0.00025 1.90529 A6 1.86526 -0.00002 0.00000 -0.00005 -0.00005 1.86522 A7 2.19228 0.00007 0.00000 0.00087 0.00086 2.19315 A8 2.03251 -0.00000 0.00000 -0.00022 -0.00023 2.03228 A9 2.03872 -0.00003 0.00000 0.00020 0.00019 2.03891 A10 2.12976 0.00359 0.00000 0.00301 0.00298 2.13274 A11 1.99268 0.00064 0.00000 0.00227 0.00223 1.99492 A12 1.84656 -0.01261 0.00000 -0.00679 -0.00678 1.83978 A13 1.99085 -0.00216 0.00000 0.00179 0.00177 1.99262 A14 1.77179 0.00717 0.00000 -0.00133 -0.00132 1.77047 A15 1.62917 0.00203 0.00000 -0.00354 -0.00354 1.62564 A16 1.92250 -0.00001 0.00000 -0.00019 -0.00019 1.92231 A17 1.91927 0.00000 0.00000 0.00033 0.00033 1.91960 A18 1.95525 -0.00001 0.00000 0.00014 0.00014 1.95539 A19 1.89655 -0.00001 0.00000 -0.00029 -0.00029 1.89626 A20 1.88699 -0.00000 0.00000 -0.00009 -0.00009 1.88690 A21 1.88179 0.00002 0.00000 0.00008 0.00008 1.88187 A22 1.93102 0.00018 0.00000 -0.00163 -0.00164 1.92938 A23 1.94662 0.00048 0.00000 -0.00058 -0.00058 1.94603 A24 1.90002 0.00007 0.00000 -0.00078 -0.00078 1.89924 D1 -0.62924 0.00017 0.00000 0.00403 0.00403 -0.62521 D2 2.73192 -0.00003 0.00000 -0.00062 -0.00062 2.73129 D3 1.44468 0.00022 0.00000 0.00466 0.00466 1.44934 D4 -1.47735 0.00002 0.00000 0.00001 0.00001 -1.47735 D5 -2.78332 0.00020 0.00000 0.00462 0.00462 -2.77870 D6 0.57783 0.00000 0.00000 -0.00003 -0.00003 0.57780 D7 0.48238 -0.00066 0.00000 -0.00999 -0.01000 0.47238 D8 2.99392 0.00192 0.00000 0.00226 0.00227 2.99619 D9 -1.52377 -0.00196 0.00000 -0.00447 -0.00447 -1.52824 D10 -2.87947 -0.00045 0.00000 -0.00538 -0.00538 -2.88485 D11 -0.36793 0.00212 0.00000 0.00688 0.00689 -0.36104 D12 1.39757 -0.00175 0.00000 0.00015 0.00015 1.39771 D13 1.18147 0.00409 0.00000 0.00793 0.00793 1.18941 D14 -3.01192 0.00408 0.00000 0.00766 0.00767 -3.00425 D15 -0.91960 0.00411 0.00000 0.00808 0.00808 -0.91152 D16 -1.33066 0.00061 0.00000 -0.00447 -0.00448 -1.33514 D17 0.75913 0.00060 0.00000 -0.00474 -0.00474 0.75439 D18 2.85145 0.00063 0.00000 -0.00432 -0.00433 2.84712 D19 -3.05831 -0.00456 0.00000 -0.00032 -0.00032 -3.05864 D20 -0.96852 -0.00457 0.00000 -0.00059 -0.00059 -0.96911 D21 1.12380 -0.00454 0.00000 -0.00017 -0.00017 1.12362 D22 -1.18983 0.00084 0.00000 0.00203 0.00203 -1.18780 D23 0.92784 0.00139 0.00000 -0.00049 -0.00049 0.92736 D24 2.85368 -0.00092 0.00000 0.00256 0.00255 2.85623 D25 -1.31183 -0.00037 0.00000 0.00004 0.00004 -1.31180 D26 0.83971 -0.00037 0.00000 0.00182 0.00183 0.84154 D27 2.95739 0.00018 0.00000 -0.00070 -0.00069 2.95670 Item Value Threshold Converged? Maximum Force 0.014991 0.000015 NO RMS Force 0.003322 0.000010 NO Maximum Displacement 0.011253 0.000060 NO RMS Displacement 0.003130 0.000040 NO Predicted change in Energy= 1.191760D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008446 -0.014814 0.008413 2 6 0 0.021781 -0.018547 1.493104 3 6 0 1.162719 0.081866 2.299809 4 6 0 2.422387 0.783082 1.833129 5 1 0 2.242090 1.861495 1.739990 6 1 0 3.227241 0.624485 2.554789 7 1 0 2.764151 0.410458 0.863194 8 1 0 0.951757 0.203691 3.361382 9 6 0 1.807346 -1.769312 2.529365 10 17 0 0.647658 -2.723911 3.524608 11 17 0 2.026834 -2.593235 0.943140 12 1 0 -0.903664 -0.312548 1.985487 13 1 0 0.763650 0.645820 -0.427555 14 1 0 0.224926 -1.037024 -0.360830 15 1 0 -0.977573 0.261011 -0.379645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484756 0.000000 3 C 2.567526 1.400927 0.000000 4 C 3.129431 2.553652 1.515341 0.000000 5 H 3.392353 2.919809 2.155346 1.097340 0.000000 6 H 4.153718 3.437388 2.149814 1.092582 1.778936 7 H 2.916405 2.846301 2.176332 1.093812 1.773930 8 H 3.489983 2.098740 1.089166 2.198637 2.653712 9 C 3.559424 2.706891 1.973600 2.716199 3.740972 10 Cl 4.484577 3.440600 3.104481 4.278992 5.172333 11 Cl 3.405269 3.309338 3.121444 3.513981 4.530555 12 H 2.197593 1.088727 2.127040 3.505173 3.831775 13 H 1.094001 2.163489 2.813506 2.807301 2.891695 14 H 1.108205 2.125003 3.034860 3.599316 4.108991 15 H 1.094944 2.141040 3.434010 4.090068 4.173804 6 7 8 9 10 6 H 0.000000 7 H 1.766848 0.000000 8 H 2.450610 3.093294 0.000000 9 C 2.783345 2.905684 2.305868 0.000000 10 Cl 4.336652 4.624602 2.947876 1.801845 0.000000 11 Cl 3.793693 3.093898 3.850517 1.800870 2.929706 12 H 4.273934 3.903223 2.366892 3.125306 3.254253 13 H 3.868347 2.392369 3.819281 3.957971 5.195010 14 H 4.502815 3.168770 3.990304 3.375429 4.256868 15 H 5.140378 3.945566 4.209618 4.510025 5.176324 11 12 13 14 15 11 Cl 0.000000 12 H 3.856921 0.000000 13 H 3.737100 3.085641 0.000000 14 H 2.714591 2.702552 1.768231 0.000000 15 H 4.350051 2.434807 1.783882 1.769535 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 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 -2.108790 0.483691 -1.350930 2 6 0 -1.324408 -0.710628 -0.947386 3 6 0 -0.944078 -1.033810 0.361621 4 6 0 -1.739607 -0.580087 1.568902 5 1 0 -2.711571 -1.088829 1.593878 6 1 0 -1.196102 -0.819902 2.485868 7 1 0 -1.920574 0.498608 1.559357 8 1 0 -0.497042 -2.021336 0.467611 9 6 0 0.773188 -0.105838 0.653105 10 17 0 2.065620 -0.830650 -0.372035 11 17 0 0.647218 1.650120 0.273793 12 1 0 -0.849271 -1.272406 -1.749868 13 1 0 -2.872011 0.765196 -0.619434 14 1 0 -1.426416 1.350984 -1.452349 15 1 0 -2.583073 0.336737 -2.326822 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9864384 1.2049543 1.0590218 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 425.3591770425 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 4.25D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 -0.001160 0.000976 0.000914 Ang= -0.20 deg. 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) = -1115.61177972 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0043 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 0.000021095 0.000427908 0.000060691 2 6 0.010007646 -0.010842333 0.005648255 3 6 -0.000032686 -0.000272092 0.000374254 4 6 0.000259814 -0.000477196 -0.000094215 5 1 0.000022457 0.000014040 0.000077455 6 1 0.000019083 -0.000047898 -0.000014344 7 1 -0.000073012 0.000075294 -0.000055445 8 1 0.000242731 0.000169362 0.000066644 9 6 -0.010953897 0.010898828 -0.006310610 10 17 0.000105927 0.000011555 0.000128643 11 17 0.000411354 0.000075401 0.000151788 12 1 0.000022033 -0.000042787 0.000001508 13 1 0.000061619 -0.000062916 -0.000007059 14 1 -0.000130883 -0.000028671 -0.000047525 15 1 0.000016718 0.000101505 0.000019960 ------------------------------------------------------------------- Cartesian Forces: Max 0.010953897 RMS 0.003429601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014414429 RMS 0.003182829 Search for a saddle point. Step number 15 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02511 0.00181 0.00212 0.00858 0.01254 Eigenvalues --- 0.01648 0.02968 0.04662 0.04756 0.04829 Eigenvalues --- 0.05354 0.05938 0.06362 0.07211 0.09726 Eigenvalues --- 0.11245 0.11749 0.12518 0.12754 0.13827 Eigenvalues --- 0.13894 0.15320 0.15969 0.17097 0.19353 Eigenvalues --- 0.20059 0.22826 0.26554 0.30211 0.30636 Eigenvalues --- 0.33658 0.33836 0.34186 0.34399 0.34699 Eigenvalues --- 0.35111 0.35260 0.35833 0.41160 Eigenvectors required to have negative eigenvalues: R9 A14 D17 D18 D16 1 -0.85808 0.16420 0.13024 0.12736 0.12659 A15 D7 A23 D25 D23 1 0.12626 0.12529 0.11467 0.11280 0.11040 RFO step: Lambda0=6.553808192D-03 Lambda=-6.30051304D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.049 Iteration 1 RMS(Cart)= 0.00310130 RMS(Int)= 0.00001059 Iteration 2 RMS(Cart)= 0.00001331 RMS(Int)= 0.00000645 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80578 -0.00003 0.00000 0.00047 0.00047 2.80625 R2 2.06736 0.00001 0.00000 -0.00002 -0.00002 2.06734 R3 2.09420 0.00002 0.00000 -0.00029 -0.00029 2.09392 R4 2.06915 0.00000 0.00000 0.00002 0.00002 2.06916 R5 2.64737 -0.01066 0.00000 -0.00343 -0.00343 2.64393 R6 2.05740 -0.00001 0.00000 -0.00003 -0.00003 2.05737 R7 2.86358 0.00002 0.00000 -0.00085 -0.00085 2.86273 R8 2.05823 0.00004 0.00000 -0.00022 -0.00022 2.05801 R9 3.72956 -0.01441 0.00000 0.01731 0.01731 3.74688 R10 2.07367 0.00000 0.00000 0.00008 0.00008 2.07375 R11 2.06468 0.00001 0.00000 -0.00003 -0.00003 2.06465 R12 2.06701 0.00000 0.00000 -0.00002 -0.00002 2.06698 R13 3.40499 -0.00000 0.00000 0.00043 0.00043 3.40543 R14 3.40315 -0.00012 0.00000 0.00018 0.00018 3.40333 A1 1.97557 0.00001 0.00000 -0.00009 -0.00009 1.97548 A2 1.90615 0.00008 0.00000 0.00032 0.00032 1.90647 A3 1.94240 -0.00006 0.00000 -0.00028 -0.00028 1.94213 A4 1.86438 -0.00001 0.00000 0.00039 0.00039 1.86477 A5 1.90529 0.00001 0.00000 -0.00025 -0.00025 1.90503 A6 1.86522 -0.00002 0.00000 -0.00006 -0.00006 1.86516 A7 2.19315 0.00007 0.00000 0.00085 0.00085 2.19399 A8 2.03228 -0.00000 0.00000 -0.00022 -0.00022 2.03206 A9 2.03891 -0.00003 0.00000 0.00020 0.00020 2.03911 A10 2.13274 0.00342 0.00000 0.00295 0.00292 2.13566 A11 1.99492 0.00058 0.00000 0.00223 0.00220 1.99712 A12 1.83978 -0.01209 0.00000 -0.00681 -0.00680 1.83299 A13 1.99262 -0.00206 0.00000 0.00174 0.00171 1.99433 A14 1.77047 0.00689 0.00000 -0.00131 -0.00130 1.76917 A15 1.62564 0.00195 0.00000 -0.00352 -0.00351 1.62212 A16 1.92231 -0.00000 0.00000 -0.00018 -0.00018 1.92213 A17 1.91960 -0.00000 0.00000 0.00033 0.00033 1.91993 A18 1.95539 -0.00001 0.00000 0.00014 0.00014 1.95554 A19 1.89626 -0.00001 0.00000 -0.00029 -0.00029 1.89597 A20 1.88690 -0.00000 0.00000 -0.00009 -0.00009 1.88680 A21 1.88187 0.00003 0.00000 0.00009 0.00009 1.88196 A22 1.92938 0.00019 0.00000 -0.00159 -0.00159 1.92780 A23 1.94603 0.00050 0.00000 -0.00054 -0.00054 1.94549 A24 1.89924 0.00008 0.00000 -0.00074 -0.00074 1.89849 D1 -0.62521 0.00018 0.00000 0.00418 0.00418 -0.62103 D2 2.73129 -0.00003 0.00000 -0.00051 -0.00051 2.73079 D3 1.44934 0.00023 0.00000 0.00483 0.00483 1.45417 D4 -1.47735 0.00002 0.00000 0.00015 0.00015 -1.47720 D5 -2.77870 0.00021 0.00000 0.00480 0.00480 -2.77390 D6 0.57780 0.00001 0.00000 0.00011 0.00011 0.57791 D7 0.47238 -0.00066 0.00000 -0.01005 -0.01006 0.46232 D8 2.99619 0.00183 0.00000 0.00224 0.00225 2.99843 D9 -1.52824 -0.00189 0.00000 -0.00450 -0.00450 -1.53274 D10 -2.88485 -0.00045 0.00000 -0.00540 -0.00540 -2.89025 D11 -0.36104 0.00205 0.00000 0.00690 0.00690 -0.35414 D12 1.39771 -0.00168 0.00000 0.00016 0.00016 1.39787 D13 1.18941 0.00393 0.00000 0.00804 0.00804 1.19745 D14 -3.00425 0.00392 0.00000 0.00776 0.00777 -2.99649 D15 -0.91152 0.00395 0.00000 0.00818 0.00819 -0.90333 D16 -1.33514 0.00060 0.00000 -0.00440 -0.00440 -1.33954 D17 0.75439 0.00059 0.00000 -0.00468 -0.00468 0.74971 D18 2.84712 0.00061 0.00000 -0.00425 -0.00426 2.84287 D19 -3.05864 -0.00438 0.00000 -0.00027 -0.00027 -3.05890 D20 -0.96911 -0.00439 0.00000 -0.00054 -0.00054 -0.96965 D21 1.12362 -0.00436 0.00000 -0.00012 -0.00012 1.12350 D22 -1.18780 0.00078 0.00000 0.00199 0.00199 -1.18581 D23 0.92736 0.00134 0.00000 -0.00040 -0.00041 0.92695 D24 2.85623 -0.00090 0.00000 0.00253 0.00253 2.85876 D25 -1.31180 -0.00033 0.00000 0.00014 0.00013 -1.31166 D26 0.84154 -0.00034 0.00000 0.00183 0.00183 0.84338 D27 2.95670 0.00022 0.00000 -0.00057 -0.00056 2.95614 Item Value Threshold Converged? Maximum Force 0.014414 0.000015 NO RMS Force 0.003183 0.000010 NO Maximum Displacement 0.011249 0.000060 NO RMS Displacement 0.003107 0.000040 NO Predicted change in Energy= 1.233648D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009047 -0.015923 0.008955 2 6 0 0.023304 -0.019934 1.493887 3 6 0 1.161862 0.087819 2.299854 4 6 0 2.422857 0.785515 1.832935 5 1 0 2.245109 1.864385 1.739701 6 1 0 3.227576 0.625409 2.554386 7 1 0 2.763504 0.412055 0.862943 8 1 0 0.952224 0.205714 3.362015 9 6 0 1.806988 -1.772948 2.529422 10 17 0 0.642627 -2.725247 3.521822 11 17 0 2.024307 -2.595770 0.942222 12 1 0 -0.901310 -0.316017 1.986554 13 1 0 0.762277 0.646794 -0.427239 14 1 0 0.227249 -1.037375 -0.360920 15 1 0 -0.977872 0.258042 -0.378159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485006 0.000000 3 C 2.566703 1.399110 0.000000 4 C 3.129806 2.553734 1.514893 0.000000 5 H 3.395735 2.923611 2.154851 1.097382 0.000000 6 H 4.153246 3.436347 2.149643 1.092565 1.778768 7 H 2.915388 2.844890 2.176028 1.093800 1.773895 8 H 3.490231 2.098502 1.089052 2.199322 2.656058 9 C 3.559843 2.706828 1.982761 2.722154 3.747773 10 Cl 4.481305 3.437266 3.110651 4.283341 5.177705 11 Cl 3.404096 3.308063 3.128678 3.519276 4.536266 12 H 2.197659 1.088713 2.125540 3.505290 3.836019 13 H 1.093990 2.163639 2.812322 2.808052 2.894296 14 H 1.108054 2.125344 3.036327 3.599531 4.111518 15 H 1.094954 2.141070 3.432083 4.090492 4.177712 6 7 8 9 10 6 H 0.000000 7 H 1.766879 0.000000 8 H 2.450640 3.093327 0.000000 9 C 2.787617 2.909693 2.310614 0.000000 10 Cl 4.341059 4.627140 2.951597 1.802073 0.000000 11 Cl 3.797752 3.098339 3.853968 1.800963 2.929188 12 H 4.272753 3.901724 2.366365 3.122856 3.247334 13 H 3.868881 2.392610 3.819565 3.960861 5.194234 14 H 4.501757 3.167219 3.991378 3.375014 4.254073 15 H 5.140094 3.944863 4.209146 4.509367 5.170675 11 12 13 14 15 11 Cl 0.000000 12 H 3.853198 0.000000 13 H 3.739301 3.085599 0.000000 14 H 2.712231 2.702709 1.768355 0.000000 15 H 4.347497 2.434599 1.783719 1.769383 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 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 -2.102864 0.490428 -1.353671 2 6 0 -1.321482 -0.705979 -0.949574 3 6 0 -0.952275 -1.036455 0.358852 4 6 0 -1.747549 -0.581536 1.565290 5 1 0 -2.720876 -1.087824 1.588810 6 1 0 -1.205987 -0.823494 2.482821 7 1 0 -1.925840 0.497598 1.556329 8 1 0 -0.503685 -2.023174 0.464609 9 6 0 0.774043 -0.107513 0.655894 10 17 0 2.064494 -0.832856 -0.371765 11 17 0 0.650914 1.649037 0.277956 12 1 0 -0.843110 -1.265845 -1.751451 13 1 0 -2.869643 0.770289 -0.625289 14 1 0 -1.419506 1.357377 -1.449612 15 1 0 -2.572534 0.346319 -2.332224 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9848536 1.2043176 1.0584061 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 425.2359423365 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 4.23D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.001088 0.000966 0.000933 Ang= -0.20 deg. 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) = -1115.61176734 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0043 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 0.000019544 0.000440356 0.000062588 2 6 0.009556166 -0.010437732 0.005387552 3 6 -0.000052186 -0.000275094 0.000361900 4 6 0.000267079 -0.000487172 -0.000091447 5 1 0.000024889 0.000014833 0.000081575 6 1 0.000020089 -0.000051385 -0.000015483 7 1 -0.000076163 0.000078861 -0.000057861 8 1 0.000251022 0.000178634 0.000069199 9 6 -0.010510270 0.010490696 -0.006048991 10 17 0.000108264 0.000011226 0.000130141 11 17 0.000421243 0.000077394 0.000154958 12 1 0.000024935 -0.000051722 0.000001473 13 1 0.000066471 -0.000067925 -0.000007242 14 1 -0.000139460 -0.000030655 -0.000048734 15 1 0.000018377 0.000109686 0.000020372 ------------------------------------------------------------------- Cartesian Forces: Max 0.010510270 RMS 0.003291530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013843159 RMS 0.003046451 Search for a saddle point. Step number 16 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02495 0.00181 0.00211 0.00858 0.01255 Eigenvalues --- 0.01644 0.02952 0.04662 0.04756 0.04827 Eigenvalues --- 0.05353 0.05937 0.06358 0.07204 0.09719 Eigenvalues --- 0.11243 0.11745 0.12518 0.12753 0.13827 Eigenvalues --- 0.13890 0.15319 0.15967 0.17092 0.19352 Eigenvalues --- 0.20058 0.22820 0.26550 0.30211 0.30635 Eigenvalues --- 0.33657 0.33835 0.34186 0.34399 0.34698 Eigenvalues --- 0.35111 0.35260 0.35832 0.41140 Eigenvectors required to have negative eigenvalues: R9 A14 D17 D18 D16 1 -0.85885 0.16348 0.13036 0.12749 0.12665 A15 D7 A23 D25 D23 1 0.12592 0.12484 0.11447 0.11273 0.11000 RFO step: Lambda0=6.166437680D-03 Lambda=-5.90967867D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.050 Iteration 1 RMS(Cart)= 0.00307808 RMS(Int)= 0.00001048 Iteration 2 RMS(Cart)= 0.00001322 RMS(Int)= 0.00000641 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80625 -0.00003 0.00000 0.00048 0.00048 2.80673 R2 2.06734 0.00001 0.00000 -0.00002 -0.00002 2.06732 R3 2.09392 0.00002 0.00000 -0.00029 -0.00029 2.09363 R4 2.06916 0.00000 0.00000 0.00002 0.00002 2.06918 R5 2.64393 -0.01011 0.00000 -0.00334 -0.00334 2.64060 R6 2.05737 -0.00001 0.00000 -0.00003 -0.00003 2.05734 R7 2.86273 0.00002 0.00000 -0.00083 -0.00083 2.86190 R8 2.05801 0.00004 0.00000 -0.00021 -0.00021 2.05780 R9 3.74688 -0.01384 0.00000 0.01736 0.01736 3.76423 R10 2.07375 0.00000 0.00000 0.00008 0.00008 2.07383 R11 2.06465 0.00001 0.00000 -0.00003 -0.00003 2.06462 R12 2.06698 0.00000 0.00000 -0.00002 -0.00002 2.06696 R13 3.40543 -0.00000 0.00000 0.00039 0.00039 3.40581 R14 3.40333 -0.00012 0.00000 0.00013 0.00013 3.40345 A1 1.97548 0.00001 0.00000 -0.00009 -0.00009 1.97538 A2 1.90647 0.00008 0.00000 0.00036 0.00036 1.90683 A3 1.94213 -0.00006 0.00000 -0.00029 -0.00029 1.94184 A4 1.86477 -0.00001 0.00000 0.00039 0.00039 1.86516 A5 1.90503 0.00000 0.00000 -0.00026 -0.00026 1.90477 A6 1.86516 -0.00003 0.00000 -0.00007 -0.00007 1.86509 A7 2.19399 0.00007 0.00000 0.00083 0.00083 2.19482 A8 2.03206 -0.00000 0.00000 -0.00022 -0.00022 2.03184 A9 2.03911 -0.00003 0.00000 0.00021 0.00020 2.03931 A10 2.13566 0.00325 0.00000 0.00289 0.00286 2.13852 A11 1.99712 0.00053 0.00000 0.00219 0.00216 1.99928 A12 1.83299 -0.01157 0.00000 -0.00682 -0.00681 1.82617 A13 1.99433 -0.00196 0.00000 0.00168 0.00166 1.99599 A14 1.76917 0.00660 0.00000 -0.00128 -0.00128 1.76789 A15 1.62212 0.00186 0.00000 -0.00349 -0.00349 1.61863 A16 1.92213 -0.00000 0.00000 -0.00017 -0.00017 1.92195 A17 1.91993 -0.00000 0.00000 0.00032 0.00032 1.92024 A18 1.95554 -0.00001 0.00000 0.00015 0.00015 1.95568 A19 1.89597 -0.00001 0.00000 -0.00030 -0.00030 1.89567 A20 1.88680 -0.00001 0.00000 -0.00009 -0.00009 1.88671 A21 1.88196 0.00003 0.00000 0.00009 0.00009 1.88205 A22 1.92780 0.00019 0.00000 -0.00154 -0.00154 1.92626 A23 1.94549 0.00051 0.00000 -0.00050 -0.00050 1.94499 A24 1.89849 0.00008 0.00000 -0.00071 -0.00071 1.89779 D1 -0.62103 0.00019 0.00000 0.00434 0.00434 -0.61669 D2 2.73079 -0.00002 0.00000 -0.00038 -0.00038 2.73041 D3 1.45417 0.00024 0.00000 0.00501 0.00501 1.45918 D4 -1.47720 0.00003 0.00000 0.00029 0.00029 -1.47691 D5 -2.77390 0.00023 0.00000 0.00498 0.00498 -2.76892 D6 0.57791 0.00001 0.00000 0.00026 0.00026 0.57817 D7 0.46232 -0.00067 0.00000 -0.01011 -0.01011 0.45220 D8 2.99843 0.00175 0.00000 0.00222 0.00222 3.00066 D9 -1.53274 -0.00182 0.00000 -0.00452 -0.00452 -1.53726 D10 -2.89025 -0.00045 0.00000 -0.00541 -0.00542 -2.89567 D11 -0.35414 0.00197 0.00000 0.00691 0.00691 -0.34722 D12 1.39787 -0.00160 0.00000 0.00017 0.00017 1.39805 D13 1.19745 0.00378 0.00000 0.00815 0.00815 1.20560 D14 -2.99649 0.00377 0.00000 0.00787 0.00787 -2.98862 D15 -0.90333 0.00379 0.00000 0.00829 0.00830 -0.89503 D16 -1.33954 0.00058 0.00000 -0.00431 -0.00432 -1.34386 D17 0.74971 0.00057 0.00000 -0.00460 -0.00460 0.74511 D18 2.84287 0.00060 0.00000 -0.00417 -0.00417 2.83869 D19 -3.05890 -0.00419 0.00000 -0.00020 -0.00020 -3.05910 D20 -0.96965 -0.00421 0.00000 -0.00048 -0.00048 -0.97014 D21 1.12350 -0.00418 0.00000 -0.00006 -0.00006 1.12345 D22 -1.18581 0.00072 0.00000 0.00196 0.00195 -1.18386 D23 0.92695 0.00130 0.00000 -0.00033 -0.00033 0.92662 D24 2.85876 -0.00087 0.00000 0.00251 0.00250 2.86126 D25 -1.31166 -0.00030 0.00000 0.00023 0.00022 -1.31144 D26 0.84338 -0.00031 0.00000 0.00184 0.00184 0.84522 D27 2.95614 0.00026 0.00000 -0.00045 -0.00044 2.95570 Item Value Threshold Converged? Maximum Force 0.013843 0.000015 NO RMS Force 0.003046 0.000010 NO Maximum Displacement 0.011240 0.000060 NO RMS Displacement 0.003083 0.000040 NO Predicted change in Energy= 1.271884D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009646 -0.017035 0.009484 2 6 0 0.024820 -0.021324 1.494660 3 6 0 1.161000 0.093767 2.299904 4 6 0 2.423305 0.787963 1.832739 5 1 0 2.248119 1.867292 1.739473 6 1 0 3.227906 0.626304 2.553951 7 1 0 2.762800 0.413720 0.862659 8 1 0 0.952701 0.207774 3.362639 9 6 0 1.806597 -1.776620 2.529491 10 17 0 0.637650 -2.726636 3.519057 11 17 0 2.021907 -2.598346 0.941374 12 1 0 -0.898964 -0.319474 1.987607 13 1 0 0.760990 0.647656 -0.426928 14 1 0 0.229400 -1.037749 -0.361053 15 1 0 -0.978129 0.255227 -0.376678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485260 0.000000 3 C 2.565914 1.397344 0.000000 4 C 3.130180 2.553815 1.514452 0.000000 5 H 3.399163 2.927433 2.154369 1.097424 0.000000 6 H 4.152757 3.435299 2.149473 1.092549 1.778597 7 H 2.914328 2.843452 2.175731 1.093787 1.773858 8 H 3.490493 2.098284 1.088940 2.199974 2.658341 9 C 3.560281 2.706782 1.991946 2.728163 3.754619 10 Cl 4.478105 3.434015 3.116873 4.287731 5.183117 11 Cl 3.403054 3.306891 3.135959 3.524591 4.542033 12 H 2.197729 1.088700 2.124088 3.505406 3.840267 13 H 1.093978 2.163789 2.811124 2.808749 2.896957 14 H 1.107902 2.125710 3.037910 3.599884 4.114207 15 H 1.094965 2.141096 3.430166 4.090854 4.181570 6 7 8 9 10 6 H 0.000000 7 H 1.766914 0.000000 8 H 2.450653 3.093343 0.000000 9 C 2.791910 2.913802 2.315403 0.000000 10 Cl 4.345464 4.629746 2.955416 1.802279 0.000000 11 Cl 3.801737 3.102847 3.857465 1.801030 2.928665 12 H 4.271568 3.900205 2.365876 3.120412 3.240517 13 H 3.869337 2.392698 3.819826 3.963687 5.193444 14 H 4.500817 3.165808 3.992540 3.374718 4.251384 15 H 5.139748 3.944062 4.208664 4.508760 5.165172 11 12 13 14 15 11 Cl 0.000000 12 H 3.849591 0.000000 13 H 3.741482 3.085575 0.000000 14 H 2.710140 2.702837 1.768478 0.000000 15 H 4.345153 2.434419 1.783553 1.769225 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 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 -2.096989 0.497009 -1.356426 2 6 0 -1.318645 -0.701452 -0.951618 3 6 0 -0.960532 -1.038989 0.356202 4 6 0 -1.755504 -0.582654 1.561749 5 1 0 -2.730178 -1.086496 1.583964 6 1 0 -1.215842 -0.826572 2.479862 7 1 0 -1.931140 0.496906 1.553179 8 1 0 -0.510459 -2.024915 0.461915 9 6 0 0.774911 -0.109131 0.658614 10 17 0 2.063359 -0.835170 -0.371423 11 17 0 0.654717 1.647960 0.281929 12 1 0 -0.837098 -1.259574 -1.752792 13 1 0 -2.867182 0.775473 -0.631135 14 1 0 -1.412643 1.363537 -1.447229 15 1 0 -2.562199 0.355522 -2.337502 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9832875 1.2036362 1.0577501 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 425.1102019796 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 4.21D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001017 0.000955 0.000951 Ang= -0.19 deg. 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) = -1115.61175452 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0043 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 0.000017678 0.000450445 0.000064262 2 6 0.009115860 -0.010036230 0.005134026 3 6 -0.000072082 -0.000276869 0.000346594 4 6 0.000272843 -0.000494103 -0.000087945 5 1 0.000027419 0.000015578 0.000085702 6 1 0.000021126 -0.000055044 -0.000016777 7 1 -0.000079175 0.000082321 -0.000060215 8 1 0.000257844 0.000187631 0.000071365 9 6 -0.010071935 0.010084941 -0.005790399 10 17 0.000110132 0.000010790 0.000130811 11 17 0.000428841 0.000078945 0.000157241 12 1 0.000027912 -0.000060817 0.000001500 13 1 0.000071156 -0.000072748 -0.000007364 14 1 -0.000147573 -0.000032517 -0.000049569 15 1 0.000019953 0.000117678 0.000020767 ------------------------------------------------------------------- Cartesian Forces: Max 0.010084941 RMS 0.003155355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013277786 RMS 0.002912536 Search for a saddle point. Step number 17 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02477 0.00181 0.00209 0.00857 0.01255 Eigenvalues --- 0.01639 0.02936 0.04661 0.04756 0.04825 Eigenvalues --- 0.05353 0.05937 0.06353 0.07196 0.09713 Eigenvalues --- 0.11241 0.11742 0.12518 0.12753 0.13827 Eigenvalues --- 0.13887 0.15318 0.15966 0.17087 0.19352 Eigenvalues --- 0.20058 0.22815 0.26546 0.30210 0.30634 Eigenvalues --- 0.33656 0.33834 0.34186 0.34399 0.34698 Eigenvalues --- 0.35111 0.35259 0.35832 0.41117 Eigenvectors required to have negative eigenvalues: R9 A14 D17 D18 D16 1 -0.85954 0.16279 0.13046 0.12763 0.12670 A15 D7 A23 D25 D11 1 0.12560 0.12433 0.11433 0.11280 -0.10985 RFO step: Lambda0=5.791340920D-03 Lambda=-5.53263322D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.051 Iteration 1 RMS(Cart)= 0.00305577 RMS(Int)= 0.00001036 Iteration 2 RMS(Cart)= 0.00001312 RMS(Int)= 0.00000636 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80673 -0.00003 0.00000 0.00048 0.00048 2.80722 R2 2.06732 0.00001 0.00000 -0.00002 -0.00002 2.06729 R3 2.09363 0.00002 0.00000 -0.00029 -0.00029 2.09334 R4 2.06918 0.00000 0.00000 0.00002 0.00002 2.06921 R5 2.64060 -0.00958 0.00000 -0.00324 -0.00324 2.63736 R6 2.05734 -0.00001 0.00000 -0.00003 -0.00003 2.05732 R7 2.86190 0.00002 0.00000 -0.00082 -0.00082 2.86108 R8 2.05780 0.00004 0.00000 -0.00020 -0.00020 2.05760 R9 3.76423 -0.01328 0.00000 0.01741 0.01741 3.78164 R10 2.07383 0.00000 0.00000 0.00008 0.00008 2.07391 R11 2.06462 0.00001 0.00000 -0.00003 -0.00003 2.06459 R12 2.06696 0.00000 0.00000 -0.00002 -0.00002 2.06693 R13 3.40581 -0.00001 0.00000 0.00034 0.00034 3.40616 R14 3.40345 -0.00012 0.00000 0.00008 0.00008 3.40353 A1 1.97538 0.00001 0.00000 -0.00010 -0.00010 1.97529 A2 1.90683 0.00008 0.00000 0.00038 0.00038 1.90721 A3 1.94184 -0.00006 0.00000 -0.00030 -0.00030 1.94154 A4 1.86516 -0.00001 0.00000 0.00039 0.00039 1.86555 A5 1.90477 0.00000 0.00000 -0.00027 -0.00027 1.90450 A6 1.86509 -0.00003 0.00000 -0.00008 -0.00008 1.86501 A7 2.19482 0.00007 0.00000 0.00081 0.00081 2.19563 A8 2.03184 -0.00000 0.00000 -0.00022 -0.00022 2.03162 A9 2.03931 -0.00003 0.00000 0.00021 0.00021 2.03952 A10 2.13852 0.00309 0.00000 0.00282 0.00280 2.14132 A11 1.99928 0.00047 0.00000 0.00215 0.00212 2.00140 A12 1.82617 -0.01105 0.00000 -0.00683 -0.00682 1.81935 A13 1.99599 -0.00187 0.00000 0.00162 0.00160 1.99759 A14 1.76789 0.00633 0.00000 -0.00126 -0.00125 1.76663 A15 1.61863 0.00178 0.00000 -0.00347 -0.00346 1.61517 A16 1.92195 -0.00000 0.00000 -0.00016 -0.00016 1.92179 A17 1.92024 -0.00000 0.00000 0.00031 0.00031 1.92055 A18 1.95568 -0.00001 0.00000 0.00015 0.00015 1.95583 A19 1.89567 -0.00001 0.00000 -0.00031 -0.00031 1.89536 A20 1.88671 -0.00001 0.00000 -0.00010 -0.00010 1.88661 A21 1.88205 0.00003 0.00000 0.00009 0.00009 1.88214 A22 1.92626 0.00020 0.00000 -0.00149 -0.00149 1.92477 A23 1.94499 0.00051 0.00000 -0.00046 -0.00046 1.94453 A24 1.89779 0.00008 0.00000 -0.00067 -0.00068 1.89711 D1 -0.61669 0.00020 0.00000 0.00451 0.00451 -0.61218 D2 2.73041 -0.00002 0.00000 -0.00024 -0.00024 2.73016 D3 1.45918 0.00025 0.00000 0.00521 0.00521 1.46439 D4 -1.47691 0.00003 0.00000 0.00045 0.00045 -1.47646 D5 -2.76892 0.00024 0.00000 0.00517 0.00517 -2.76376 D6 0.57817 0.00002 0.00000 0.00041 0.00041 0.57858 D7 0.45220 -0.00067 0.00000 -0.01016 -0.01016 0.44204 D8 3.00066 0.00167 0.00000 0.00219 0.00219 3.00285 D9 -1.53726 -0.00176 0.00000 -0.00455 -0.00455 -1.54181 D10 -2.89567 -0.00045 0.00000 -0.00543 -0.00543 -2.90111 D11 -0.34722 0.00189 0.00000 0.00692 0.00692 -0.34030 D12 1.39805 -0.00153 0.00000 0.00018 0.00018 1.39823 D13 1.20560 0.00362 0.00000 0.00827 0.00827 1.21388 D14 -2.98862 0.00361 0.00000 0.00798 0.00798 -2.98063 D15 -0.89503 0.00364 0.00000 0.00841 0.00841 -0.88662 D16 -1.34386 0.00057 0.00000 -0.00421 -0.00422 -1.34807 D17 0.74511 0.00056 0.00000 -0.00450 -0.00451 0.74061 D18 2.83869 0.00059 0.00000 -0.00408 -0.00408 2.83461 D19 -3.05910 -0.00402 0.00000 -0.00012 -0.00012 -3.05922 D20 -0.97014 -0.00403 0.00000 -0.00041 -0.00041 -0.97054 D21 1.12345 -0.00400 0.00000 0.00002 0.00002 1.12346 D22 -1.18386 0.00067 0.00000 0.00192 0.00192 -1.18194 D23 0.92662 0.00125 0.00000 -0.00025 -0.00025 0.92637 D24 2.86126 -0.00084 0.00000 0.00249 0.00248 2.86374 D25 -1.31144 -0.00026 0.00000 0.00031 0.00031 -1.31114 D26 0.84522 -0.00029 0.00000 0.00185 0.00185 0.84707 D27 2.95570 0.00029 0.00000 -0.00033 -0.00032 2.95538 Item Value Threshold Converged? Maximum Force 0.013278 0.000015 NO RMS Force 0.002913 0.000010 NO Maximum Displacement 0.011229 0.000060 NO RMS Displacement 0.003061 0.000040 NO Predicted change in Energy= 1.304416D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010244 -0.018151 0.010000 2 6 0 0.026329 -0.022715 1.495421 3 6 0 1.160133 0.099709 2.299958 4 6 0 2.423728 0.790427 1.832541 5 1 0 2.251121 1.870219 1.739316 6 1 0 3.228229 0.627164 2.553482 7 1 0 2.762035 0.415464 0.862337 8 1 0 0.953187 0.209871 3.363252 9 6 0 1.806177 -1.780327 2.529573 10 17 0 0.632732 -2.728077 3.516316 11 17 0 2.019633 -2.600964 0.940595 12 1 0 -0.896627 -0.322918 1.988645 13 1 0 0.759799 0.648395 -0.426626 14 1 0 0.231372 -1.038150 -0.361228 15 1 0 -0.978343 0.252574 -0.375204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485516 0.000000 3 C 2.565160 1.395628 0.000000 4 C 3.130553 2.553894 1.514016 0.000000 5 H 3.402647 2.931277 2.153899 1.097467 0.000000 6 H 4.152248 3.434240 2.149304 1.092535 1.778424 7 H 2.913221 2.841986 2.175441 1.093775 1.773820 8 H 3.490765 2.098084 1.088833 2.200594 2.660556 9 C 3.560742 2.706756 2.001157 2.734227 3.761511 10 Cl 4.474980 3.430849 3.123148 4.292160 5.188568 11 Cl 3.402143 3.305822 3.143285 3.529928 4.547859 12 H 2.197803 1.088687 2.122684 3.505519 3.844520 13 H 1.093965 2.163939 2.809908 2.809389 2.899689 14 H 1.107748 2.126099 3.039610 3.600381 4.117072 15 H 1.094978 2.141118 3.428255 4.091150 4.185380 6 7 8 9 10 6 H 0.000000 7 H 1.766954 0.000000 8 H 2.450648 3.093344 0.000000 9 C 2.796215 2.918019 2.320237 0.000000 10 Cl 4.349862 4.632427 2.959334 1.802461 0.000000 11 Cl 3.805643 3.107430 3.861006 1.801071 2.928138 12 H 4.270378 3.898664 2.365422 3.117978 3.233807 13 H 3.869708 2.392619 3.820063 3.966447 5.192639 14 H 4.499995 3.164547 3.993786 3.374547 4.248799 15 H 5.139335 3.943154 4.208169 4.508210 5.159822 11 12 13 14 15 11 Cl 0.000000 12 H 3.846099 0.000000 13 H 3.743636 3.085568 0.000000 14 H 2.708322 2.702933 1.768600 0.000000 15 H 4.343025 2.434266 1.783384 1.769060 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 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 -2.091168 0.503433 -1.359194 2 6 0 -1.315898 -0.697043 -0.953522 3 6 0 -0.968848 -1.041411 0.353668 4 6 0 -1.763472 -0.583452 1.558280 5 1 0 -2.739471 -1.084865 1.579346 6 1 0 -1.225658 -0.829139 2.476990 7 1 0 -1.936483 0.496521 1.549909 8 1 0 -0.517364 -2.026558 0.459521 9 6 0 0.775793 -0.110692 0.661268 10 17 0 2.062216 -0.837591 -0.371012 11 17 0 0.658625 1.646888 0.285715 12 1 0 -0.831239 -1.253588 -1.753898 13 1 0 -2.864624 0.780750 -0.636961 14 1 0 -1.405824 1.369465 -1.445208 15 1 0 -2.552082 0.364348 -2.342652 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9817413 1.2029087 1.0570536 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 424.9818799209 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 4.18D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000947 0.000943 0.000969 Ang= -0.19 deg. 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) = -1115.61174132 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0043 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 0.000015539 0.000458210 0.000065712 2 6 0.008686692 -0.009638164 0.004887512 3 6 -0.000092123 -0.000277426 0.000328779 4 6 0.000277142 -0.000498113 -0.000083818 5 1 0.000030011 0.000016293 0.000089838 6 1 0.000022173 -0.000058837 -0.000018225 7 1 -0.000082050 0.000085694 -0.000062497 8 1 0.000263173 0.000196345 0.000073133 9 6 -0.009639285 0.009681982 -0.005535104 10 17 0.000111561 0.000010279 0.000130741 11 17 0.000434265 0.000080072 0.000158713 12 1 0.000030947 -0.000070032 0.000001565 13 1 0.000075662 -0.000077403 -0.000007443 14 1 -0.000155165 -0.000034296 -0.000050025 15 1 0.000021458 0.000125396 0.000021121 ------------------------------------------------------------------- Cartesian Forces: Max 0.009681982 RMS 0.003021152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012718810 RMS 0.002781146 Search for a saddle point. Step number 18 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02457 0.00181 0.00206 0.00856 0.01255 Eigenvalues --- 0.01633 0.02921 0.04661 0.04755 0.04823 Eigenvalues --- 0.05352 0.05937 0.06347 0.07187 0.09707 Eigenvalues --- 0.11239 0.11738 0.12518 0.12753 0.13827 Eigenvalues --- 0.13883 0.15318 0.15965 0.17081 0.19351 Eigenvalues --- 0.20057 0.22809 0.26542 0.30210 0.30633 Eigenvalues --- 0.33655 0.33834 0.34186 0.34399 0.34698 Eigenvalues --- 0.35111 0.35259 0.35832 0.41091 Eigenvectors required to have negative eigenvalues: R9 A14 D17 D18 D16 1 -0.86015 0.16213 0.13056 0.12779 0.12678 A15 D7 A23 D25 D11 1 0.12530 0.12374 0.11426 0.11300 -0.11012 RFO step: Lambda0=5.428429837D-03 Lambda=-5.16923618D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.052 Iteration 1 RMS(Cart)= 0.00303489 RMS(Int)= 0.00001024 Iteration 2 RMS(Cart)= 0.00001301 RMS(Int)= 0.00000631 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80722 -0.00003 0.00000 0.00049 0.00049 2.80771 R2 2.06729 0.00001 0.00000 -0.00003 -0.00003 2.06727 R3 2.09334 0.00002 0.00000 -0.00029 -0.00029 2.09305 R4 2.06921 0.00000 0.00000 0.00003 0.00003 2.06924 R5 2.63736 -0.00907 0.00000 -0.00315 -0.00315 2.63421 R6 2.05732 -0.00001 0.00000 -0.00002 -0.00002 2.05729 R7 2.86108 0.00002 0.00000 -0.00081 -0.00081 2.86027 R8 2.05760 0.00004 0.00000 -0.00020 -0.00020 2.05740 R9 3.78164 -0.01272 0.00000 0.01745 0.01745 3.79909 R10 2.07391 0.00000 0.00000 0.00008 0.00008 2.07399 R11 2.06459 0.00001 0.00000 -0.00002 -0.00002 2.06457 R12 2.06693 0.00000 0.00000 -0.00002 -0.00002 2.06691 R13 3.40616 -0.00001 0.00000 0.00030 0.00030 3.40646 R14 3.40353 -0.00013 0.00000 0.00003 0.00003 3.40357 A1 1.97529 0.00001 0.00000 -0.00010 -0.00010 1.97519 A2 1.90721 0.00008 0.00000 0.00041 0.00041 1.90763 A3 1.94154 -0.00006 0.00000 -0.00031 -0.00031 1.94122 A4 1.86555 -0.00001 0.00000 0.00039 0.00039 1.86594 A5 1.90450 0.00000 0.00000 -0.00027 -0.00027 1.90423 A6 1.86501 -0.00003 0.00000 -0.00009 -0.00009 1.86493 A7 2.19563 0.00007 0.00000 0.00079 0.00079 2.19642 A8 2.03162 -0.00000 0.00000 -0.00022 -0.00022 2.03140 A9 2.03952 -0.00003 0.00000 0.00021 0.00021 2.03973 A10 2.14132 0.00293 0.00000 0.00276 0.00274 2.14406 A11 2.00140 0.00042 0.00000 0.00212 0.00208 2.00348 A12 1.81935 -0.01055 0.00000 -0.00683 -0.00682 1.81253 A13 1.99759 -0.00178 0.00000 0.00156 0.00154 1.99913 A14 1.76663 0.00605 0.00000 -0.00124 -0.00123 1.76540 A15 1.61517 0.00169 0.00000 -0.00344 -0.00344 1.61173 A16 1.92179 0.00000 0.00000 -0.00015 -0.00015 1.92164 A17 1.92055 -0.00000 0.00000 0.00030 0.00030 1.92085 A18 1.95583 -0.00001 0.00000 0.00015 0.00015 1.95598 A19 1.89536 -0.00001 0.00000 -0.00031 -0.00031 1.89505 A20 1.88661 -0.00001 0.00000 -0.00010 -0.00010 1.88651 A21 1.88214 0.00003 0.00000 0.00010 0.00010 1.88224 A22 1.92477 0.00020 0.00000 -0.00144 -0.00144 1.92332 A23 1.94453 0.00052 0.00000 -0.00043 -0.00043 1.94410 A24 1.89711 0.00008 0.00000 -0.00064 -0.00064 1.89647 D1 -0.61218 0.00021 0.00000 0.00469 0.00469 -0.60749 D2 2.73016 -0.00001 0.00000 -0.00010 -0.00010 2.73007 D3 1.46439 0.00026 0.00000 0.00540 0.00540 1.46979 D4 -1.47646 0.00004 0.00000 0.00061 0.00061 -1.47584 D5 -2.76376 0.00024 0.00000 0.00537 0.00536 -2.75839 D6 0.57858 0.00002 0.00000 0.00058 0.00058 0.57916 D7 0.44204 -0.00067 0.00000 -0.01020 -0.01020 0.43184 D8 3.00285 0.00159 0.00000 0.00216 0.00216 3.00501 D9 -1.54181 -0.00169 0.00000 -0.00457 -0.00457 -1.54637 D10 -2.90111 -0.00044 0.00000 -0.00543 -0.00544 -2.90654 D11 -0.34030 0.00182 0.00000 0.00692 0.00693 -0.33337 D12 1.39823 -0.00146 0.00000 0.00020 0.00020 1.39843 D13 1.21388 0.00347 0.00000 0.00840 0.00840 1.22228 D14 -2.98063 0.00346 0.00000 0.00810 0.00811 -2.97253 D15 -0.88662 0.00348 0.00000 0.00853 0.00853 -0.87809 D16 -1.34807 0.00056 0.00000 -0.00410 -0.00410 -1.35217 D17 0.74061 0.00054 0.00000 -0.00439 -0.00440 0.73621 D18 2.83461 0.00057 0.00000 -0.00397 -0.00397 2.83065 D19 -3.05922 -0.00384 0.00000 -0.00002 -0.00002 -3.05924 D20 -0.97054 -0.00385 0.00000 -0.00032 -0.00032 -0.97086 D21 1.12346 -0.00382 0.00000 0.00011 0.00011 1.12357 D22 -1.18194 0.00062 0.00000 0.00189 0.00189 -1.18005 D23 0.92637 0.00121 0.00000 -0.00018 -0.00018 0.92619 D24 2.86374 -0.00082 0.00000 0.00246 0.00246 2.86620 D25 -1.31114 -0.00023 0.00000 0.00039 0.00038 -1.31076 D26 0.84707 -0.00027 0.00000 0.00186 0.00187 0.84894 D27 2.95538 0.00032 0.00000 -0.00021 -0.00021 2.95517 Item Value Threshold Converged? Maximum Force 0.012719 0.000015 NO RMS Force 0.002781 0.000010 NO Maximum Displacement 0.011214 0.000060 NO RMS Displacement 0.003040 0.000040 NO Predicted change in Energy= 1.331020D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010839 -0.019273 0.010500 2 6 0 0.027830 -0.024109 1.496169 3 6 0 1.159258 0.105643 2.300013 4 6 0 2.424127 0.792910 1.832339 5 1 0 2.254116 1.873168 1.739243 6 1 0 3.228547 0.627980 2.552974 7 1 0 2.761204 0.417297 0.861973 8 1 0 0.953679 0.212007 3.363853 9 6 0 1.805731 -1.784068 2.529671 10 17 0 0.627875 -2.729573 3.513601 11 17 0 2.017487 -2.603625 0.939888 12 1 0 -0.894298 -0.326348 1.989667 13 1 0 0.758711 0.649003 -0.426333 14 1 0 0.233155 -1.038586 -0.361442 15 1 0 -0.978512 0.250091 -0.373737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485774 0.000000 3 C 2.564437 1.393962 0.000000 4 C 3.130926 2.553971 1.513587 0.000000 5 H 3.406197 2.935147 2.153444 1.097510 0.000000 6 H 4.151717 3.433168 2.149135 1.092524 1.778248 7 H 2.912063 2.840489 2.175159 1.093762 1.773781 8 H 3.491048 2.097901 1.088730 2.201181 2.662696 9 C 3.561231 2.706754 2.010392 2.740346 3.768448 10 Cl 4.471932 3.427772 3.129475 4.296632 5.194057 11 Cl 3.401364 3.304858 3.150655 3.535290 4.553749 12 H 2.197878 1.088673 2.121326 3.505629 3.848778 13 H 1.093951 2.164088 2.808672 2.809968 2.902504 14 H 1.107594 2.126509 3.041425 3.601029 4.120129 15 H 1.094993 2.141135 3.426348 4.091378 4.189146 6 7 8 9 10 6 H 0.000000 7 H 1.766998 0.000000 8 H 2.450628 3.093330 0.000000 9 C 2.800522 2.922354 2.325116 0.000000 10 Cl 4.354246 4.635193 2.963354 1.802621 0.000000 11 Cl 3.809460 3.112099 3.864592 1.801090 2.927606 12 H 4.269181 3.897101 2.365002 3.115560 3.227209 13 H 3.869987 2.392362 3.820273 3.969137 5.191818 14 H 4.499293 3.163443 3.995117 3.374504 4.246316 15 H 5.138850 3.942133 4.207658 4.507726 5.154636 11 12 13 14 15 11 Cl 0.000000 12 H 3.842723 0.000000 13 H 3.745753 3.085580 0.000000 14 H 2.706778 2.702988 1.768722 0.000000 15 H 4.341119 2.434143 1.783211 1.768891 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 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 -2.085405 0.509705 -1.361975 2 6 0 -1.313245 -0.692750 -0.955289 3 6 0 -0.977221 -1.043723 0.351247 4 6 0 -1.771450 -0.583938 1.554885 5 1 0 -2.748747 -1.082952 1.574961 6 1 0 -1.235423 -0.831198 2.474203 7 1 0 -1.941879 0.496432 1.546518 8 1 0 -0.524400 -2.028107 0.457415 9 6 0 0.776693 -0.112199 0.663858 10 17 0 2.061066 -0.840113 -0.370536 11 17 0 0.662638 1.645822 0.289319 12 1 0 -0.825538 -1.247881 -1.754777 13 1 0 -2.861964 0.786124 -0.642755 14 1 0 -1.399047 1.375165 -1.443554 15 1 0 -2.542199 0.372797 -2.347675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9802157 1.2021339 1.0563162 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 424.8509095912 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 4.16D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000879 0.000931 0.000986 Ang= -0.19 deg. 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) = -1115.61172779 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0043 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 0.000013172 0.000463689 0.000066931 2 6 0.008268612 -0.009243842 0.004647873 3 6 -0.000112043 -0.000276817 0.000308879 4 6 0.000280012 -0.000499335 -0.000079169 5 1 0.000032624 0.000016995 0.000093984 6 1 0.000023208 -0.000062727 -0.000019820 7 1 -0.000084787 0.000088999 -0.000064692 8 1 0.000266991 0.000204775 0.000074497 9 6 -0.009212718 0.009282242 -0.005283388 10 17 0.000112576 0.000009724 0.000130015 11 17 0.000437630 0.000080799 0.000159452 12 1 0.000034018 -0.000079323 0.000001643 13 1 0.000079981 -0.000081904 -0.000007499 14 1 -0.000162181 -0.000036026 -0.000050111 15 1 0.000022905 0.000132752 0.000021404 ------------------------------------------------------------------- Cartesian Forces: Max 0.009282242 RMS 0.002888996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012166747 RMS 0.002652341 Search for a saddle point. Step number 19 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02437 0.00181 0.00203 0.00855 0.01255 Eigenvalues --- 0.01627 0.02906 0.04661 0.04755 0.04821 Eigenvalues --- 0.05351 0.05937 0.06341 0.07177 0.09701 Eigenvalues --- 0.11237 0.11735 0.12518 0.12752 0.13826 Eigenvalues --- 0.13879 0.15317 0.15964 0.17075 0.19350 Eigenvalues --- 0.20056 0.22802 0.26538 0.30210 0.30632 Eigenvalues --- 0.33654 0.33833 0.34186 0.34399 0.34698 Eigenvalues --- 0.35111 0.35258 0.35832 0.41063 Eigenvectors required to have negative eigenvalues: R9 A14 D17 D18 D16 1 -0.86069 0.16151 0.13069 0.12800 0.12689 A15 D7 A23 D25 D11 1 0.12503 0.12308 0.11427 0.11333 -0.11037 RFO step: Lambda0=5.077803668D-03 Lambda=-4.81929097D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.053 Iteration 1 RMS(Cart)= 0.00301587 RMS(Int)= 0.00001012 Iteration 2 RMS(Cart)= 0.00001290 RMS(Int)= 0.00000625 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80771 -0.00003 0.00000 0.00049 0.00049 2.80820 R2 2.06727 0.00001 0.00000 -0.00003 -0.00003 2.06724 R3 2.09305 0.00002 0.00000 -0.00029 -0.00029 2.09276 R4 2.06924 0.00000 0.00000 0.00003 0.00003 2.06927 R5 2.63421 -0.00858 0.00000 -0.00306 -0.00306 2.63115 R6 2.05729 -0.00001 0.00000 -0.00002 -0.00002 2.05727 R7 2.86027 0.00003 0.00000 -0.00080 -0.00080 2.85947 R8 2.05740 0.00004 0.00000 -0.00019 -0.00019 2.05721 R9 3.79909 -0.01217 0.00000 0.01750 0.01750 3.81659 R10 2.07399 0.00000 0.00000 0.00008 0.00008 2.07407 R11 2.06457 0.00001 0.00000 -0.00002 -0.00002 2.06455 R12 2.06691 0.00000 0.00000 -0.00002 -0.00002 2.06689 R13 3.40646 -0.00001 0.00000 0.00026 0.00026 3.40672 R14 3.40357 -0.00013 0.00000 -0.00001 -0.00001 3.40356 A1 1.97519 0.00001 0.00000 -0.00010 -0.00010 1.97509 A2 1.90763 0.00008 0.00000 0.00044 0.00044 1.90806 A3 1.94122 -0.00006 0.00000 -0.00032 -0.00032 1.94090 A4 1.86594 -0.00001 0.00000 0.00039 0.00039 1.86633 A5 1.90423 0.00000 0.00000 -0.00028 -0.00028 1.90395 A6 1.86493 -0.00003 0.00000 -0.00009 -0.00009 1.86483 A7 2.19642 0.00007 0.00000 0.00077 0.00077 2.19719 A8 2.03140 -0.00000 0.00000 -0.00022 -0.00022 2.03118 A9 2.03973 -0.00003 0.00000 0.00022 0.00021 2.03994 A10 2.14406 0.00278 0.00000 0.00270 0.00268 2.14673 A11 2.00348 0.00038 0.00000 0.00207 0.00204 2.00552 A12 1.81253 -0.01006 0.00000 -0.00683 -0.00682 1.80571 A13 1.99913 -0.00169 0.00000 0.00150 0.00148 2.00061 A14 1.76540 0.00578 0.00000 -0.00122 -0.00121 1.76419 A15 1.61173 0.00161 0.00000 -0.00341 -0.00341 1.60832 A16 1.92164 0.00000 0.00000 -0.00014 -0.00014 1.92149 A17 1.92085 -0.00000 0.00000 0.00029 0.00029 1.92114 A18 1.95598 -0.00001 0.00000 0.00015 0.00015 1.95614 A19 1.89505 -0.00001 0.00000 -0.00032 -0.00032 1.89472 A20 1.88651 -0.00001 0.00000 -0.00010 -0.00010 1.88641 A21 1.88224 0.00003 0.00000 0.00010 0.00010 1.88234 A22 1.92332 0.00021 0.00000 -0.00140 -0.00140 1.92192 A23 1.94410 0.00052 0.00000 -0.00040 -0.00040 1.94370 A24 1.89647 0.00009 0.00000 -0.00061 -0.00061 1.89585 D1 -0.60749 0.00022 0.00000 0.00488 0.00488 -0.60261 D2 2.73007 -0.00001 0.00000 0.00006 0.00006 2.73013 D3 1.46979 0.00027 0.00000 0.00561 0.00561 1.47540 D4 -1.47584 0.00004 0.00000 0.00079 0.00079 -1.47505 D5 -2.75839 0.00025 0.00000 0.00557 0.00557 -2.75282 D6 0.57916 0.00003 0.00000 0.00075 0.00075 0.57991 D7 0.43184 -0.00067 0.00000 -0.01023 -0.01024 0.42160 D8 3.00501 0.00151 0.00000 0.00213 0.00213 3.00715 D9 -1.54637 -0.00162 0.00000 -0.00459 -0.00459 -1.55096 D10 -2.90654 -0.00044 0.00000 -0.00544 -0.00544 -2.91199 D11 -0.33337 0.00174 0.00000 0.00692 0.00693 -0.32644 D12 1.39843 -0.00139 0.00000 0.00021 0.00021 1.39864 D13 1.22228 0.00332 0.00000 0.00853 0.00854 1.23081 D14 -2.97253 0.00330 0.00000 0.00823 0.00823 -2.96429 D15 -0.87809 0.00333 0.00000 0.00866 0.00866 -0.86943 D16 -1.35217 0.00054 0.00000 -0.00396 -0.00397 -1.35614 D17 0.73621 0.00053 0.00000 -0.00427 -0.00427 0.73194 D18 2.83065 0.00056 0.00000 -0.00384 -0.00384 2.82680 D19 -3.05924 -0.00366 0.00000 0.00009 0.00009 -3.05915 D20 -0.97086 -0.00367 0.00000 -0.00021 -0.00021 -0.97107 D21 1.12357 -0.00365 0.00000 0.00022 0.00021 1.12379 D22 -1.18005 0.00057 0.00000 0.00186 0.00186 -1.17819 D23 0.92619 0.00116 0.00000 -0.00012 -0.00012 0.92607 D24 2.86620 -0.00079 0.00000 0.00244 0.00243 2.86863 D25 -1.31076 -0.00020 0.00000 0.00046 0.00045 -1.31030 D26 0.84894 -0.00025 0.00000 0.00188 0.00188 0.85082 D27 2.95517 0.00035 0.00000 -0.00010 -0.00009 2.95508 Item Value Threshold Converged? Maximum Force 0.012167 0.000015 NO RMS Force 0.002652 0.000010 NO Maximum Displacement 0.011198 0.000060 NO RMS Displacement 0.003021 0.000040 NO Predicted change in Energy= 1.352764D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011431 -0.020401 0.010984 2 6 0 0.029325 -0.025503 1.496902 3 6 0 1.158376 0.111569 2.300066 4 6 0 2.424499 0.795413 1.832137 5 1 0 2.257106 1.876142 1.739266 6 1 0 3.228859 0.628743 2.552424 7 1 0 2.760303 0.419233 0.861563 8 1 0 0.954174 0.214183 3.364438 9 6 0 1.805265 -1.787842 2.529789 10 17 0 0.623083 -2.731125 3.510912 11 17 0 2.015468 -2.606329 0.939253 12 1 0 -0.891980 -0.329761 1.990670 13 1 0 0.757734 0.649470 -0.426053 14 1 0 0.234739 -1.039061 -0.361691 15 1 0 -0.978633 0.247787 -0.372280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486034 0.000000 3 C 2.563746 1.392343 0.000000 4 C 3.131301 2.554045 1.513165 0.000000 5 H 3.409822 2.939048 2.153004 1.097553 0.000000 6 H 4.151162 3.432082 2.148966 1.092514 1.778071 7 H 2.910852 2.838959 2.174884 1.093750 1.773740 8 H 3.491338 2.097734 1.088630 2.201734 2.664756 9 C 3.561750 2.706780 2.019653 2.746520 3.775429 10 Cl 4.468964 3.424789 3.135856 4.301146 5.199584 11 Cl 3.400715 3.303997 3.158066 3.540676 4.559710 12 H 2.197956 1.088661 2.120013 3.505736 3.853045 13 H 1.093936 2.164237 2.807414 2.810485 2.905416 14 H 1.107438 2.126936 3.043354 3.601836 4.123396 15 H 1.095009 2.141146 3.424441 4.091535 4.192872 6 7 8 9 10 6 H 0.000000 7 H 1.767046 0.000000 8 H 2.450596 3.093304 0.000000 9 C 2.804820 2.926816 2.330042 0.000000 10 Cl 4.358610 4.638051 2.967476 1.802759 0.000000 11 Cl 3.813178 3.116863 3.868223 1.801086 2.927070 12 H 4.267975 3.895516 2.364613 3.113162 3.220730 13 H 3.870169 2.391913 3.820456 3.971751 5.190978 14 H 4.498710 3.162507 3.996528 3.374593 4.243930 15 H 5.138289 3.940991 4.207129 4.507314 5.149621 11 12 13 14 15 11 Cl 0.000000 12 H 3.839464 0.000000 13 H 3.747823 3.085611 0.000000 14 H 2.705509 2.702998 1.768842 0.000000 15 H 4.339440 2.434051 1.783035 1.768717 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 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 -2.079702 0.515828 -1.364768 2 6 0 -1.310688 -0.688572 -0.956924 3 6 0 -0.985651 -1.045924 0.348935 4 6 0 -1.779436 -0.584125 1.551564 5 1 0 -2.757999 -1.080779 1.570815 6 1 0 -1.245126 -0.832754 2.471500 7 1 0 -1.947337 0.496627 1.543010 8 1 0 -0.531566 -2.029564 0.455590 9 6 0 0.777611 -0.113652 0.666385 10 17 0 2.059910 -0.842732 -0.369999 11 17 0 0.666754 1.644760 0.292747 12 1 0 -0.820000 -1.242449 -1.755440 13 1 0 -2.859199 0.791602 -0.648507 14 1 0 -1.392305 1.380639 -1.442273 15 1 0 -2.532563 0.380871 -2.352568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9787111 1.2013108 1.0555378 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 424.7172249240 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 4.14D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000814 0.000919 0.001002 Ang= -0.18 deg. 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) = -1115.61171401 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0043 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 0.000010621 0.000466924 0.000067914 2 6 0.007861572 -0.008853564 0.004415012 3 6 -0.000131572 -0.000275134 0.000287299 4 6 0.000281500 -0.000497912 -0.000074094 5 1 0.000035226 0.000017694 0.000098135 6 1 0.000024210 -0.000066677 -0.000021551 7 1 -0.000087376 0.000092244 -0.000066778 8 1 0.000269287 0.000212913 0.000075454 9 6 -0.008792649 0.008886164 -0.005035546 10 17 0.000113200 0.000009155 0.000128715 11 17 0.000439048 0.000081159 0.000159536 12 1 0.000037102 -0.000088638 0.000001710 13 1 0.000084105 -0.000086262 -0.000007550 14 1 -0.000168581 -0.000037734 -0.000049847 15 1 0.000024308 0.000139669 0.000021590 ------------------------------------------------------------------- Cartesian Forces: Max 0.008886164 RMS 0.002758970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011622142 RMS 0.002526189 Search for a saddle point. Step number 20 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02415 0.00181 0.00199 0.00853 0.01255 Eigenvalues --- 0.01621 0.02892 0.04661 0.04755 0.04819 Eigenvalues --- 0.05351 0.05937 0.06335 0.07167 0.09696 Eigenvalues --- 0.11235 0.11731 0.12518 0.12752 0.13826 Eigenvalues --- 0.13875 0.15317 0.15963 0.17068 0.19350 Eigenvalues --- 0.20055 0.22796 0.26534 0.30209 0.30631 Eigenvalues --- 0.33653 0.33832 0.34186 0.34399 0.34698 Eigenvalues --- 0.35110 0.35258 0.35831 0.41031 Eigenvectors required to have negative eigenvalues: R9 A14 D17 D18 D16 1 -0.86115 0.16095 0.13086 0.12828 0.12707 A15 D7 A23 D25 D11 1 0.12477 0.12232 0.11436 0.11380 -0.11057 RFO step: Lambda0=4.739658136D-03 Lambda=-4.48257730D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.055 Iteration 1 RMS(Cart)= 0.00299908 RMS(Int)= 0.00001000 Iteration 2 RMS(Cart)= 0.00001277 RMS(Int)= 0.00000618 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80820 -0.00003 0.00000 0.00049 0.00049 2.80869 R2 2.06724 0.00001 0.00000 -0.00003 -0.00003 2.06721 R3 2.09276 0.00002 0.00000 -0.00029 -0.00029 2.09246 R4 2.06927 0.00000 0.00000 0.00003 0.00003 2.06930 R5 2.63115 -0.00810 0.00000 -0.00297 -0.00297 2.62817 R6 2.05727 -0.00001 0.00000 -0.00002 -0.00002 2.05725 R7 2.85947 0.00003 0.00000 -0.00078 -0.00078 2.85868 R8 2.05721 0.00004 0.00000 -0.00018 -0.00018 2.05703 R9 3.81659 -0.01162 0.00000 0.01755 0.01755 3.83414 R10 2.07407 0.00000 0.00000 0.00008 0.00008 2.07416 R11 2.06455 0.00001 0.00000 -0.00001 -0.00001 2.06454 R12 2.06689 0.00000 0.00000 -0.00002 -0.00002 2.06686 R13 3.40672 -0.00001 0.00000 0.00022 0.00022 3.40694 R14 3.40356 -0.00013 0.00000 -0.00005 -0.00005 3.40351 A1 1.97509 0.00001 0.00000 -0.00010 -0.00010 1.97498 A2 1.90806 0.00008 0.00000 0.00046 0.00046 1.90852 A3 1.94090 -0.00006 0.00000 -0.00033 -0.00033 1.94056 A4 1.86633 -0.00001 0.00000 0.00039 0.00039 1.86673 A5 1.90395 0.00000 0.00000 -0.00028 -0.00028 1.90367 A6 1.86483 -0.00003 0.00000 -0.00010 -0.00010 1.86473 A7 2.19719 0.00007 0.00000 0.00076 0.00075 2.19794 A8 2.03118 -0.00000 0.00000 -0.00022 -0.00022 2.03096 A9 2.03994 -0.00003 0.00000 0.00022 0.00022 2.04016 A10 2.14673 0.00263 0.00000 0.00264 0.00261 2.14935 A11 2.00552 0.00033 0.00000 0.00203 0.00200 2.00752 A12 1.80571 -0.00958 0.00000 -0.00682 -0.00681 1.79889 A13 2.00061 -0.00160 0.00000 0.00144 0.00142 2.00203 A14 1.76419 0.00552 0.00000 -0.00120 -0.00119 1.76300 A15 1.60832 0.00154 0.00000 -0.00338 -0.00338 1.60494 A16 1.92149 0.00000 0.00000 -0.00013 -0.00013 1.92137 A17 1.92114 -0.00000 0.00000 0.00028 0.00028 1.92142 A18 1.95614 -0.00001 0.00000 0.00016 0.00016 1.95629 A19 1.89472 -0.00001 0.00000 -0.00033 -0.00033 1.89440 A20 1.88641 -0.00001 0.00000 -0.00010 -0.00010 1.88631 A21 1.88234 0.00003 0.00000 0.00011 0.00011 1.88245 A22 1.92192 0.00021 0.00000 -0.00135 -0.00135 1.92057 A23 1.94370 0.00052 0.00000 -0.00037 -0.00037 1.94333 A24 1.89585 0.00009 0.00000 -0.00058 -0.00059 1.89527 D1 -0.60261 0.00022 0.00000 0.00507 0.00507 -0.59754 D2 2.73013 -0.00000 0.00000 0.00023 0.00023 2.73036 D3 1.47540 0.00027 0.00000 0.00582 0.00582 1.48121 D4 -1.47505 0.00005 0.00000 0.00097 0.00097 -1.47408 D5 -2.75282 0.00026 0.00000 0.00578 0.00578 -2.74705 D6 0.57991 0.00003 0.00000 0.00094 0.00094 0.58085 D7 0.42160 -0.00066 0.00000 -0.01025 -0.01026 0.41134 D8 3.00715 0.00144 0.00000 0.00210 0.00211 3.00925 D9 -1.55096 -0.00155 0.00000 -0.00460 -0.00460 -1.55556 D10 -2.91199 -0.00043 0.00000 -0.00543 -0.00544 -2.91742 D11 -0.32644 0.00167 0.00000 0.00692 0.00693 -0.31951 D12 1.39864 -0.00133 0.00000 0.00022 0.00022 1.39886 D13 1.23081 0.00317 0.00000 0.00868 0.00868 1.23949 D14 -2.96429 0.00316 0.00000 0.00837 0.00837 -2.95592 D15 -0.86943 0.00318 0.00000 0.00879 0.00879 -0.86064 D16 -1.35614 0.00053 0.00000 -0.00381 -0.00382 -1.35995 D17 0.73194 0.00052 0.00000 -0.00412 -0.00413 0.72781 D18 2.82680 0.00054 0.00000 -0.00370 -0.00370 2.82310 D19 -3.05915 -0.00349 0.00000 0.00022 0.00022 -3.05893 D20 -0.97107 -0.00350 0.00000 -0.00009 -0.00009 -0.97116 D21 1.12379 -0.00348 0.00000 0.00034 0.00033 1.12412 D22 -1.17819 0.00052 0.00000 0.00183 0.00183 -1.17635 D23 0.92607 0.00111 0.00000 -0.00005 -0.00005 0.92601 D24 2.86863 -0.00076 0.00000 0.00241 0.00241 2.87104 D25 -1.31030 -0.00017 0.00000 0.00053 0.00052 -1.30978 D26 0.85082 -0.00022 0.00000 0.00189 0.00190 0.85272 D27 2.95508 0.00037 0.00000 0.00001 0.00001 2.95509 Item Value Threshold Converged? Maximum Force 0.011622 0.000015 NO RMS Force 0.002526 0.000010 NO Maximum Displacement 0.011180 0.000060 NO RMS Displacement 0.003004 0.000040 NO Predicted change in Energy= 1.371419D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012021 -0.021539 0.011452 2 6 0 0.030812 -0.026896 1.497618 3 6 0 1.157485 0.117485 2.300116 4 6 0 2.424845 0.797938 1.831933 5 1 0 2.260093 1.879146 1.739400 6 1 0 3.229166 0.629444 2.551828 7 1 0 2.759328 0.421283 0.861102 8 1 0 0.954668 0.216401 3.365006 9 6 0 1.804783 -1.791647 2.529927 10 17 0 0.618361 -2.732736 3.508250 11 17 0 2.013577 -2.609074 0.938689 12 1 0 -0.889672 -0.333154 1.991653 13 1 0 0.756877 0.649782 -0.425790 14 1 0 0.236111 -1.039584 -0.361968 15 1 0 -0.978706 0.245670 -0.370835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486295 0.000000 3 C 2.563084 1.390770 0.000000 4 C 3.131678 2.554117 1.512751 0.000000 5 H 3.413537 2.942983 2.152580 1.097596 0.000000 6 H 4.150579 3.430978 2.148796 1.092507 1.777891 7 H 2.909586 2.837397 2.174617 1.093737 1.773699 8 H 3.491636 2.097580 1.088535 2.202253 2.666730 9 C 3.562302 2.706840 2.028939 2.752748 3.782455 10 Cl 4.466077 3.421904 3.142293 4.305704 5.205149 11 Cl 3.400196 3.303241 3.165517 3.546090 4.565745 12 H 2.198034 1.088648 2.118744 3.505838 3.857321 13 H 1.093920 2.164385 2.806135 2.810939 2.908444 14 H 1.107282 2.127379 3.045395 3.602810 4.126892 15 H 1.095028 2.141153 3.422532 4.091619 4.196565 6 7 8 9 10 6 H 0.000000 7 H 1.767097 0.000000 8 H 2.450551 3.093268 0.000000 9 C 2.809098 2.931415 2.335017 0.000000 10 Cl 4.362947 4.641010 2.971705 1.802876 0.000000 11 Cl 3.816788 3.121735 3.871900 1.801061 2.926528 12 H 4.266757 3.893909 2.364255 3.110792 3.214378 13 H 3.870250 2.391258 3.820611 3.974286 5.190115 14 H 4.498248 3.161749 3.998019 3.374817 4.241636 15 H 5.137648 3.939722 4.206578 4.506983 5.144787 11 12 13 14 15 11 Cl 0.000000 12 H 3.836326 0.000000 13 H 3.749832 3.085663 0.000000 14 H 2.704513 2.702954 1.768962 0.000000 15 H 4.337992 2.433992 1.782856 1.768541 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 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 -2.074060 0.521805 -1.367571 2 6 0 -1.308231 -0.684504 -0.958432 3 6 0 -0.994136 -1.048016 0.346729 4 6 0 -1.787427 -0.584022 1.548316 5 1 0 -2.767219 -1.078370 1.566915 6 1 0 -1.254754 -0.833813 2.468878 7 1 0 -1.952868 0.497093 1.539385 8 1 0 -0.538864 -2.030931 0.454031 9 6 0 0.778550 -0.115056 0.668852 10 17 0 2.058752 -0.845445 -0.369405 11 17 0 0.670970 1.643703 0.296006 12 1 0 -0.814631 -1.237284 -1.755896 13 1 0 -2.856319 0.797194 -0.654203 14 1 0 -1.385593 1.385889 -1.441370 15 1 0 -2.523190 0.388576 -2.357328 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9772279 1.2004381 1.0547182 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 424.5807513929 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 4.12D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000751 0.000906 0.001018 Ang= -0.18 deg. 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) = -1115.61170002 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0043 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 0.000007932 0.000467964 0.000068661 2 6 0.007465551 -0.008467649 0.004188871 3 6 -0.000150439 -0.000272498 0.000264418 4 6 0.000281655 -0.000493994 -0.000068681 5 1 0.000037785 0.000018395 0.000102283 6 1 0.000025162 -0.000070653 -0.000023406 7 1 -0.000089805 0.000095431 -0.000068734 8 1 0.000270062 0.000220749 0.000076006 9 6 -0.008379520 0.008494226 -0.004791900 10 17 0.000113451 0.000008598 0.000126912 11 17 0.000438626 0.000081185 0.000159040 12 1 0.000040174 -0.000097923 0.000001749 13 1 0.000088023 -0.000090479 -0.000007613 14 1 -0.000174334 -0.000039434 -0.000049262 15 1 0.000025678 0.000146083 0.000021657 ------------------------------------------------------------------- Cartesian Forces: Max 0.008494226 RMS 0.002631166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011085581 RMS 0.002402764 Search for a saddle point. Step number 21 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.02392 0.00180 0.00195 0.00852 0.01256 Eigenvalues --- 0.01614 0.02878 0.04660 0.04754 0.04817 Eigenvalues --- 0.05350 0.05936 0.06328 0.07156 0.09691 Eigenvalues --- 0.11233 0.11728 0.12518 0.12751 0.13826 Eigenvalues --- 0.13871 0.15316 0.15962 0.17061 0.19349 Eigenvalues --- 0.20053 0.22788 0.26529 0.30209 0.30629 Eigenvalues --- 0.33651 0.33831 0.34185 0.34399 0.34698 Eigenvalues --- 0.35110 0.35257 0.35831 0.40998 Eigenvectors required to have negative eigenvalues: R9 A14 D17 D18 D16 1 -0.86154 0.16044 0.13111 0.12864 0.12733 A15 D7 A23 D25 D11 1 0.12452 0.12145 0.11453 0.11439 -0.11074 RFO step: Lambda0=4.414201771D-03 Lambda=-4.15889101D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.056 Iteration 1 RMS(Cart)= 0.00298496 RMS(Int)= 0.00000986 Iteration 2 RMS(Cart)= 0.00001263 RMS(Int)= 0.00000610 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80869 -0.00003 0.00000 0.00049 0.00049 2.80918 R2 2.06721 0.00001 0.00000 -0.00003 -0.00003 2.06718 R3 2.09246 0.00002 0.00000 -0.00030 -0.00030 2.09216 R4 2.06930 0.00000 0.00000 0.00004 0.00004 2.06934 R5 2.62817 -0.00763 0.00000 -0.00289 -0.00289 2.62529 R6 2.05725 -0.00001 0.00000 -0.00002 -0.00002 2.05722 R7 2.85868 0.00003 0.00000 -0.00077 -0.00077 2.85791 R8 2.05703 0.00004 0.00000 -0.00017 -0.00017 2.05686 R9 3.83414 -0.01109 0.00000 0.01760 0.01760 3.85174 R10 2.07416 0.00000 0.00000 0.00008 0.00008 2.07424 R11 2.06454 0.00001 0.00000 -0.00001 -0.00001 2.06453 R12 2.06686 0.00000 0.00000 -0.00002 -0.00002 2.06684 R13 3.40694 -0.00001 0.00000 0.00018 0.00018 3.40712 R14 3.40351 -0.00013 0.00000 -0.00008 -0.00008 3.40343 A1 1.97498 0.00001 0.00000 -0.00010 -0.00010 1.97488 A2 1.90852 0.00008 0.00000 0.00047 0.00047 1.90899 A3 1.94056 -0.00006 0.00000 -0.00034 -0.00034 1.94022 A4 1.86673 -0.00001 0.00000 0.00040 0.00040 1.86712 A5 1.90367 0.00000 0.00000 -0.00029 -0.00029 1.90338 A6 1.86473 -0.00003 0.00000 -0.00010 -0.00010 1.86463 A7 2.19794 0.00007 0.00000 0.00074 0.00074 2.19868 A8 2.03096 -0.00000 0.00000 -0.00022 -0.00022 2.03073 A9 2.04016 -0.00003 0.00000 0.00022 0.00022 2.04038 A10 2.14935 0.00249 0.00000 0.00258 0.00255 2.15190 A11 2.00752 0.00029 0.00000 0.00199 0.00196 2.00948 A12 1.79889 -0.00911 0.00000 -0.00681 -0.00680 1.79209 A13 2.00203 -0.00152 0.00000 0.00137 0.00135 2.00338 A14 1.76300 0.00526 0.00000 -0.00117 -0.00117 1.76183 A15 1.60494 0.00146 0.00000 -0.00335 -0.00335 1.60159 A16 1.92137 0.00001 0.00000 -0.00011 -0.00011 1.92125 A17 1.92142 -0.00001 0.00000 0.00026 0.00026 1.92168 A18 1.95629 -0.00001 0.00000 0.00016 0.00016 1.95645 A19 1.89440 -0.00001 0.00000 -0.00033 -0.00033 1.89407 A20 1.88631 -0.00001 0.00000 -0.00010 -0.00010 1.88621 A21 1.88245 0.00003 0.00000 0.00011 0.00011 1.88256 A22 1.92057 0.00021 0.00000 -0.00130 -0.00130 1.91927 A23 1.94333 0.00052 0.00000 -0.00035 -0.00035 1.94298 A24 1.89527 0.00009 0.00000 -0.00056 -0.00056 1.89471 D1 -0.59754 0.00023 0.00000 0.00527 0.00527 -0.59226 D2 2.73036 0.00000 0.00000 0.00041 0.00041 2.73077 D3 1.48121 0.00028 0.00000 0.00603 0.00603 1.48724 D4 -1.47408 0.00006 0.00000 0.00117 0.00117 -1.47291 D5 -2.74705 0.00026 0.00000 0.00599 0.00599 -2.74105 D6 0.58085 0.00004 0.00000 0.00113 0.00113 0.58198 D7 0.41134 -0.00065 0.00000 -0.01026 -0.01027 0.40107 D8 3.00925 0.00136 0.00000 0.00208 0.00208 3.01134 D9 -1.55556 -0.00149 0.00000 -0.00460 -0.00461 -1.56017 D10 -2.91742 -0.00042 0.00000 -0.00542 -0.00543 -2.92285 D11 -0.31951 0.00159 0.00000 0.00692 0.00692 -0.31259 D12 1.39886 -0.00126 0.00000 0.00024 0.00024 1.39909 D13 1.23949 0.00302 0.00000 0.00883 0.00883 1.24833 D14 -2.95592 0.00301 0.00000 0.00851 0.00851 -2.94741 D15 -0.86064 0.00304 0.00000 0.00893 0.00893 -0.85170 D16 -1.35995 0.00051 0.00000 -0.00365 -0.00365 -1.36360 D17 0.72781 0.00050 0.00000 -0.00396 -0.00396 0.72385 D18 2.82310 0.00053 0.00000 -0.00354 -0.00354 2.81956 D19 -3.05893 -0.00332 0.00000 0.00037 0.00037 -3.05856 D20 -0.97116 -0.00333 0.00000 0.00005 0.00005 -0.97111 D21 1.12412 -0.00331 0.00000 0.00047 0.00047 1.12459 D22 -1.17635 0.00048 0.00000 0.00181 0.00181 -1.17455 D23 0.92601 0.00107 0.00000 0.00001 0.00001 0.92602 D24 2.87104 -0.00073 0.00000 0.00239 0.00238 2.87342 D25 -1.30978 -0.00014 0.00000 0.00059 0.00058 -1.30920 D26 0.85272 -0.00020 0.00000 0.00191 0.00192 0.85464 D27 2.95509 0.00039 0.00000 0.00011 0.00012 2.95521 Item Value Threshold Converged? Maximum Force 0.011086 0.000015 NO RMS Force 0.002403 0.000010 NO Maximum Displacement 0.011159 0.000060 NO RMS Displacement 0.002990 0.000040 NO Predicted change in Energy= 1.388872D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012608 -0.022688 0.011901 2 6 0 0.032290 -0.028285 1.498316 3 6 0 1.156583 0.123390 2.300161 4 6 0 2.425163 0.800487 1.831729 5 1 0 2.263080 1.882183 1.739662 6 1 0 3.229468 0.630072 2.551181 7 1 0 2.758274 0.423462 0.860585 8 1 0 0.955160 0.218661 3.365554 9 6 0 1.804289 -1.795484 2.530088 10 17 0 0.613714 -2.734409 3.505617 11 17 0 2.011817 -2.611859 0.938195 12 1 0 -0.887377 -0.336521 1.992615 13 1 0 0.756149 0.649924 -0.425550 14 1 0 0.237259 -1.040164 -0.362268 15 1 0 -0.978728 0.243749 -0.369406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486556 0.000000 3 C 2.562450 1.389243 0.000000 4 C 3.132062 2.554186 1.512343 0.000000 5 H 3.417355 2.946957 2.152172 1.097640 0.000000 6 H 4.149968 3.429855 2.148625 1.092502 1.777710 7 H 2.908264 2.835801 2.174358 1.093724 1.773658 8 H 3.491939 2.097438 1.088444 2.202737 2.668610 9 C 3.562891 2.706940 2.038251 2.759032 3.789525 10 Cl 4.463273 3.419125 3.148785 4.310306 5.210751 11 Cl 3.399803 3.302593 3.173006 3.551530 4.571860 12 H 2.198111 1.088636 2.117517 3.505937 3.861608 13 H 1.093903 2.164532 2.804832 2.811331 2.911606 14 H 1.107126 2.127836 3.047547 3.603962 4.130638 15 H 1.095048 2.141155 3.420618 4.091629 4.200233 6 7 8 9 10 6 H 0.000000 7 H 1.767152 0.000000 8 H 2.450498 3.093224 0.000000 9 C 2.813344 2.936162 2.340044 0.000000 10 Cl 4.367247 4.644080 2.976042 1.802971 0.000000 11 Cl 3.820277 3.126723 3.875622 1.801017 2.925981 12 H 4.265526 3.892280 2.363923 3.108459 3.208164 13 H 3.870224 2.390384 3.820740 3.976734 5.189226 14 H 4.497910 3.161185 3.999585 3.375176 4.239424 15 H 5.136924 3.938320 4.206004 4.506741 5.140145 11 12 13 14 15 11 Cl 0.000000 12 H 3.833314 0.000000 13 H 3.751763 3.085737 0.000000 14 H 2.703791 2.702849 1.769081 0.000000 15 H 4.336782 2.433968 1.782674 1.768362 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 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 -2.068482 0.527644 -1.370383 2 6 0 -1.305880 -0.680546 -0.959817 3 6 0 -1.002674 -1.049999 0.344624 4 6 0 -1.795420 -0.583642 1.545143 5 1 0 -2.776396 -1.075751 1.563267 6 1 0 -1.264291 -0.834380 2.466334 7 1 0 -1.958481 0.497816 1.535647 8 1 0 -0.546293 -2.032211 0.452725 9 6 0 0.779513 -0.116412 0.671261 10 17 0 2.057592 -0.848244 -0.368758 11 17 0 0.675283 1.642649 0.299102 12 1 0 -0.809442 -1.232381 -1.756156 13 1 0 -2.853317 0.802911 -0.659830 14 1 0 -1.378902 1.390917 -1.440853 15 1 0 -2.514096 0.395921 -2.361951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9757662 1.1995144 1.0538573 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 424.4413999781 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 4.10D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000690 0.000893 0.001033 Ang= -0.18 deg. 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) = -1115.61168585 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0043 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 0.000005147 0.000466873 0.000069173 2 6 0.007080564 -0.008086450 0.003969437 3 6 -0.000168391 -0.000269041 0.000240584 4 6 0.000280535 -0.000487748 -0.000063012 5 1 0.000040277 0.000019093 0.000106416 6 1 0.000026049 -0.000074624 -0.000025368 7 1 -0.000092057 0.000098551 -0.000070537 8 1 0.000269327 0.000228267 0.000076156 9 6 -0.007973800 0.008106935 -0.004552789 10 17 0.000113347 0.000008075 0.000124670 11 17 0.000436466 0.000080916 0.000158029 12 1 0.000043211 -0.000107118 0.000001747 13 1 0.000091726 -0.000094547 -0.000007701 14 1 -0.000179425 -0.000041127 -0.000048392 15 1 0.000027025 0.000151947 0.000021587 ------------------------------------------------------------------- Cartesian Forces: Max 0.008106935 RMS 0.002505686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010557698 RMS 0.002282149 Search for a saddle point. Step number 22 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.02367 0.00179 0.00191 0.00850 0.01256 Eigenvalues --- 0.01607 0.02866 0.04660 0.04754 0.04814 Eigenvalues --- 0.05349 0.05936 0.06321 0.07146 0.09686 Eigenvalues --- 0.11231 0.11724 0.12518 0.12751 0.13825 Eigenvalues --- 0.13867 0.15315 0.15961 0.17054 0.19349 Eigenvalues --- 0.20052 0.22781 0.26525 0.30209 0.30628 Eigenvalues --- 0.33650 0.33830 0.34185 0.34399 0.34698 Eigenvalues --- 0.35110 0.35257 0.35831 0.40968 Eigenvectors required to have negative eigenvalues: R9 A14 D17 D18 D16 1 -0.86188 0.15998 0.13145 0.12911 0.12769 A15 D7 D25 A23 D11 1 0.12428 0.12049 0.11507 0.11476 -0.11087 RFO step: Lambda0=4.101743770D-03 Lambda=-3.84853908D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.057 Iteration 1 RMS(Cart)= 0.00297427 RMS(Int)= 0.00000973 Iteration 2 RMS(Cart)= 0.00001248 RMS(Int)= 0.00000602 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80918 -0.00003 0.00000 0.00049 0.00049 2.80968 R2 2.06718 0.00001 0.00000 -0.00004 -0.00004 2.06714 R3 2.09216 0.00002 0.00000 -0.00030 -0.00030 2.09187 R4 2.06934 0.00000 0.00000 0.00004 0.00004 2.06938 R5 2.62529 -0.00719 0.00000 -0.00280 -0.00280 2.62249 R6 2.05722 -0.00001 0.00000 -0.00002 -0.00002 2.05720 R7 2.85791 0.00003 0.00000 -0.00075 -0.00075 2.85716 R8 2.05686 0.00004 0.00000 -0.00016 -0.00016 2.05670 R9 3.85174 -0.01056 0.00000 0.01765 0.01765 3.86938 R10 2.07424 0.00000 0.00000 0.00008 0.00008 2.07432 R11 2.06453 0.00001 0.00000 -0.00001 -0.00001 2.06452 R12 2.06684 0.00000 0.00000 -0.00002 -0.00002 2.06681 R13 3.40712 -0.00001 0.00000 0.00014 0.00014 3.40726 R14 3.40343 -0.00013 0.00000 -0.00012 -0.00012 3.40331 A1 1.97488 0.00001 0.00000 -0.00010 -0.00010 1.97478 A2 1.90899 0.00008 0.00000 0.00049 0.00049 1.90948 A3 1.94022 -0.00006 0.00000 -0.00035 -0.00035 1.93987 A4 1.86712 -0.00001 0.00000 0.00040 0.00040 1.86752 A5 1.90338 0.00000 0.00000 -0.00029 -0.00029 1.90308 A6 1.86463 -0.00002 0.00000 -0.00011 -0.00011 1.86452 A7 2.19868 0.00006 0.00000 0.00072 0.00072 2.19940 A8 2.03073 -0.00000 0.00000 -0.00022 -0.00023 2.03051 A9 2.04038 -0.00003 0.00000 0.00022 0.00022 2.04060 A10 2.15190 0.00235 0.00000 0.00252 0.00249 2.15439 A11 2.00948 0.00025 0.00000 0.00194 0.00191 2.01140 A12 1.79209 -0.00865 0.00000 -0.00678 -0.00678 1.78532 A13 2.00338 -0.00144 0.00000 0.00131 0.00129 2.00467 A14 1.76183 0.00500 0.00000 -0.00115 -0.00115 1.76068 A15 1.60159 0.00139 0.00000 -0.00332 -0.00332 1.59828 A16 1.92125 0.00001 0.00000 -0.00010 -0.00010 1.92115 A17 1.92168 -0.00001 0.00000 0.00025 0.00025 1.92193 A18 1.95645 -0.00001 0.00000 0.00016 0.00016 1.95661 A19 1.89407 -0.00001 0.00000 -0.00034 -0.00034 1.89373 A20 1.88621 -0.00001 0.00000 -0.00010 -0.00010 1.88610 A21 1.88256 0.00003 0.00000 0.00011 0.00011 1.88267 A22 1.91927 0.00021 0.00000 -0.00126 -0.00126 1.91801 A23 1.94298 0.00051 0.00000 -0.00033 -0.00033 1.94265 A24 1.89471 0.00009 0.00000 -0.00053 -0.00053 1.89417 D1 -0.59226 0.00023 0.00000 0.00549 0.00549 -0.58678 D2 2.73077 0.00001 0.00000 0.00062 0.00062 2.73139 D3 1.48724 0.00029 0.00000 0.00626 0.00626 1.49350 D4 -1.47291 0.00006 0.00000 0.00139 0.00139 -1.47152 D5 -2.74105 0.00027 0.00000 0.00622 0.00622 -2.73484 D6 0.58198 0.00005 0.00000 0.00135 0.00135 0.58333 D7 0.40107 -0.00064 0.00000 -0.01026 -0.01026 0.39081 D8 3.01134 0.00129 0.00000 0.00206 0.00206 3.01340 D9 -1.56017 -0.00142 0.00000 -0.00460 -0.00460 -1.56477 D10 -2.92285 -0.00041 0.00000 -0.00540 -0.00541 -2.92826 D11 -0.31259 0.00152 0.00000 0.00691 0.00691 -0.30567 D12 1.39909 -0.00119 0.00000 0.00025 0.00025 1.39935 D13 1.24833 0.00288 0.00000 0.00899 0.00899 1.25732 D14 -2.94741 0.00287 0.00000 0.00866 0.00867 -2.93874 D15 -0.85170 0.00289 0.00000 0.00908 0.00908 -0.84262 D16 -1.36360 0.00050 0.00000 -0.00346 -0.00346 -1.36706 D17 0.72385 0.00049 0.00000 -0.00378 -0.00378 0.72007 D18 2.81956 0.00051 0.00000 -0.00337 -0.00337 2.81619 D19 -3.05856 -0.00316 0.00000 0.00053 0.00053 -3.05803 D20 -0.97111 -0.00317 0.00000 0.00021 0.00021 -0.97091 D21 1.12459 -0.00314 0.00000 0.00062 0.00062 1.12521 D22 -1.17455 0.00044 0.00000 0.00178 0.00178 -1.17277 D23 0.92602 0.00102 0.00000 0.00006 0.00006 0.92609 D24 2.87342 -0.00070 0.00000 0.00236 0.00235 2.87577 D25 -1.30920 -0.00012 0.00000 0.00064 0.00064 -1.30856 D26 0.85464 -0.00018 0.00000 0.00193 0.00193 0.85657 D27 2.95521 0.00040 0.00000 0.00021 0.00021 2.95542 Item Value Threshold Converged? Maximum Force 0.010558 0.000015 NO RMS Force 0.002282 0.000010 NO Maximum Displacement 0.011138 0.000060 NO RMS Displacement 0.002979 0.000040 NO Predicted change in Energy= 1.404965D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013190 -0.023853 0.012331 2 6 0 0.033759 -0.029665 1.498994 3 6 0 1.155671 0.129284 2.300198 4 6 0 2.425452 0.803064 1.831528 5 1 0 2.266069 1.885257 1.740070 6 1 0 3.229766 0.630616 2.550482 7 1 0 2.757138 0.425785 0.860009 8 1 0 0.955644 0.220967 3.366080 9 6 0 1.803789 -1.799351 2.530272 10 17 0 0.609149 -2.736147 3.503011 11 17 0 2.010189 -2.614682 0.937769 12 1 0 -0.885098 -0.339855 1.993554 13 1 0 0.755562 0.649876 -0.425338 14 1 0 0.238164 -1.040812 -0.362583 15 1 0 -0.978695 0.242033 -0.367996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486817 0.000000 3 C 2.561845 1.387761 0.000000 4 C 3.132456 2.554254 1.511944 0.000000 5 H 3.421294 2.950975 2.151782 1.097683 0.000000 6 H 4.149326 3.428712 2.148452 1.092499 1.777527 7 H 2.906886 2.834172 2.174109 1.093711 1.773616 8 H 3.492247 2.097307 1.088357 2.203185 2.670389 9 C 3.563519 2.707089 2.047589 2.765370 3.796637 10 Cl 4.460555 3.416460 3.155335 4.314954 5.216389 11 Cl 3.399535 3.302054 3.180529 3.556999 4.578058 12 H 2.198187 1.088625 2.116331 3.506032 3.865906 13 H 1.093884 2.164678 2.803506 2.811662 2.914925 14 H 1.106969 2.128302 3.049810 3.605306 4.134662 15 H 1.095070 2.141152 3.418697 4.091562 4.203881 6 7 8 9 10 6 H 0.000000 7 H 1.767210 0.000000 8 H 2.450438 3.093173 0.000000 9 C 2.817545 2.941068 2.345124 0.000000 10 Cl 4.371503 4.647271 2.980492 1.803045 0.000000 11 Cl 3.823634 3.131840 3.879390 1.800954 2.925429 12 H 4.264281 3.890631 2.363615 3.106172 3.202100 13 H 3.870085 2.389276 3.820843 3.979086 5.188305 14 H 4.497700 3.160833 4.001223 3.375674 4.237287 15 H 5.136113 3.936776 4.205405 4.506598 5.135708 11 12 13 14 15 11 Cl 0.000000 12 H 3.830431 0.000000 13 H 3.753597 3.085834 0.000000 14 H 2.703341 2.702673 1.769199 0.000000 15 H 4.335812 2.433983 1.782490 1.768182 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 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 -2.062968 0.533352 -1.373201 2 6 0 -1.303641 -0.676692 -0.961085 3 6 0 -1.011264 -1.051875 0.342615 4 6 0 -1.803412 -0.583001 1.542046 5 1 0 -2.785522 -1.072950 1.559879 6 1 0 -1.273723 -0.834467 2.463864 7 1 0 -1.964187 0.498779 1.531800 8 1 0 -0.553853 -2.033407 0.451657 9 6 0 0.780502 -0.117724 0.673612 10 17 0 2.056434 -0.851126 -0.368066 11 17 0 0.679691 1.641596 0.302045 12 1 0 -0.804441 -1.227733 -1.756232 13 1 0 -2.850181 0.808771 -0.665371 14 1 0 -1.372219 1.395724 -1.440729 15 1 0 -2.505299 0.402914 -2.366432 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9743259 1.1985387 1.0529551 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 424.2990808238 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 4.08D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000633 0.000879 0.001047 Ang= -0.17 deg. 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) = -1115.61167153 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0043 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 0.000002299 0.000463733 0.000069462 2 6 0.006706658 -0.007710347 0.003756723 3 6 -0.000185191 -0.000264945 0.000216116 4 6 0.000278205 -0.000479345 -0.000057164 5 1 0.000042681 0.000019779 0.000110518 6 1 0.000026862 -0.000078563 -0.000027419 7 1 -0.000094112 0.000101589 -0.000072163 8 1 0.000267106 0.000235447 0.000075909 9 6 -0.007575955 0.007724860 -0.004318555 10 17 0.000112894 0.000007593 0.000122047 11 17 0.000432657 0.000080378 0.000156551 12 1 0.000046192 -0.000116155 0.000001698 13 1 0.000095202 -0.000098452 -0.000007822 14 1 -0.000183851 -0.000042801 -0.000047275 15 1 0.000028354 0.000157229 0.000021374 ------------------------------------------------------------------- Cartesian Forces: Max 0.007724860 RMS 0.002382645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010039173 RMS 0.002164435 Search for a saddle point. Step number 23 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.02341 0.00175 0.00188 0.00849 0.01256 Eigenvalues --- 0.01601 0.02854 0.04660 0.04754 0.04812 Eigenvalues --- 0.05348 0.05936 0.06314 0.07138 0.09681 Eigenvalues --- 0.11229 0.11720 0.12518 0.12751 0.13825 Eigenvalues --- 0.13862 0.15314 0.15959 0.17047 0.19348 Eigenvalues --- 0.20051 0.22773 0.26522 0.30209 0.30627 Eigenvalues --- 0.33649 0.33830 0.34185 0.34399 0.34698 Eigenvalues --- 0.35110 0.35256 0.35830 0.40940 Eigenvectors required to have negative eigenvalues: R9 A14 D17 D18 D16 1 -0.86217 0.15956 0.13190 0.12970 0.12816 A15 D7 D25 A23 D11 1 0.12403 0.11944 0.11582 0.11504 -0.11096 RFO step: Lambda0=3.802398459D-03 Lambda=-3.55146818D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.059 Iteration 1 RMS(Cart)= 0.00296794 RMS(Int)= 0.00000958 Iteration 2 RMS(Cart)= 0.00001232 RMS(Int)= 0.00000593 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80968 -0.00003 0.00000 0.00049 0.00049 2.81017 R2 2.06714 0.00001 0.00000 -0.00004 -0.00004 2.06710 R3 2.09187 0.00002 0.00000 -0.00030 -0.00030 2.09157 R4 2.06938 0.00000 0.00000 0.00005 0.00005 2.06943 R5 2.62249 -0.00676 0.00000 -0.00272 -0.00272 2.61977 R6 2.05720 -0.00001 0.00000 -0.00002 -0.00002 2.05718 R7 2.85716 0.00003 0.00000 -0.00074 -0.00074 2.85642 R8 2.05670 0.00004 0.00000 -0.00016 -0.00016 2.05654 R9 3.86938 -0.01004 0.00000 0.01770 0.01770 3.88708 R10 2.07432 0.00000 0.00000 0.00008 0.00008 2.07440 R11 2.06452 0.00001 0.00000 -0.00000 -0.00000 2.06452 R12 2.06681 0.00000 0.00000 -0.00003 -0.00003 2.06679 R13 3.40726 -0.00001 0.00000 0.00010 0.00010 3.40736 R14 3.40331 -0.00013 0.00000 -0.00015 -0.00015 3.40316 A1 1.97478 0.00001 0.00000 -0.00010 -0.00010 1.97468 A2 1.90948 0.00008 0.00000 0.00050 0.00050 1.90998 A3 1.93987 -0.00006 0.00000 -0.00036 -0.00036 1.93951 A4 1.86752 -0.00001 0.00000 0.00040 0.00040 1.86792 A5 1.90308 0.00000 0.00000 -0.00030 -0.00030 1.90279 A6 1.86452 -0.00002 0.00000 -0.00011 -0.00011 1.86441 A7 2.19940 0.00006 0.00000 0.00071 0.00070 2.20010 A8 2.03051 -0.00000 0.00000 -0.00023 -0.00023 2.03027 A9 2.04060 -0.00003 0.00000 0.00023 0.00022 2.04082 A10 2.15439 0.00221 0.00000 0.00246 0.00244 2.15683 A11 2.01140 0.00022 0.00000 0.00190 0.00187 2.01326 A12 1.78532 -0.00820 0.00000 -0.00675 -0.00675 1.77857 A13 2.00467 -0.00136 0.00000 0.00124 0.00122 2.00589 A14 1.76068 0.00476 0.00000 -0.00114 -0.00113 1.75955 A15 1.59828 0.00132 0.00000 -0.00329 -0.00328 1.59499 A16 1.92115 0.00001 0.00000 -0.00009 -0.00009 1.92107 A17 1.92193 -0.00001 0.00000 0.00023 0.00023 1.92217 A18 1.95661 -0.00001 0.00000 0.00017 0.00017 1.95678 A19 1.89373 -0.00001 0.00000 -0.00034 -0.00034 1.89339 A20 1.88610 -0.00001 0.00000 -0.00010 -0.00010 1.88600 A21 1.88267 0.00003 0.00000 0.00011 0.00011 1.88278 A22 1.91801 0.00021 0.00000 -0.00121 -0.00121 1.91680 A23 1.94265 0.00050 0.00000 -0.00031 -0.00031 1.94233 A24 1.89417 0.00009 0.00000 -0.00051 -0.00051 1.89366 D1 -0.58678 0.00024 0.00000 0.00571 0.00571 -0.58107 D2 2.73139 0.00002 0.00000 0.00084 0.00084 2.73222 D3 1.49350 0.00029 0.00000 0.00649 0.00649 1.49999 D4 -1.47152 0.00007 0.00000 0.00162 0.00162 -1.46990 D5 -2.73484 0.00027 0.00000 0.00645 0.00645 -2.72839 D6 0.58333 0.00005 0.00000 0.00158 0.00158 0.58491 D7 0.39081 -0.00063 0.00000 -0.01023 -0.01024 0.38058 D8 3.01340 0.00122 0.00000 0.00204 0.00205 3.01544 D9 -1.56477 -0.00136 0.00000 -0.00458 -0.00459 -1.56935 D10 -2.92826 -0.00040 0.00000 -0.00538 -0.00538 -2.93364 D11 -0.30567 0.00145 0.00000 0.00690 0.00690 -0.29877 D12 1.39935 -0.00113 0.00000 0.00027 0.00027 1.39962 D13 1.25732 0.00274 0.00000 0.00915 0.00916 1.26647 D14 -2.93874 0.00273 0.00000 0.00882 0.00883 -2.92992 D15 -0.84262 0.00275 0.00000 0.00923 0.00924 -0.83339 D16 -1.36706 0.00048 0.00000 -0.00325 -0.00325 -1.37031 D17 0.72007 0.00047 0.00000 -0.00358 -0.00358 0.71649 D18 2.81619 0.00050 0.00000 -0.00317 -0.00317 2.81302 D19 -3.05803 -0.00299 0.00000 0.00071 0.00071 -3.05732 D20 -0.97091 -0.00300 0.00000 0.00038 0.00038 -0.97052 D21 1.12521 -0.00298 0.00000 0.00079 0.00079 1.12600 D22 -1.17277 0.00040 0.00000 0.00176 0.00176 -1.17101 D23 0.92609 0.00098 0.00000 0.00012 0.00012 0.92620 D24 2.87577 -0.00068 0.00000 0.00233 0.00232 2.87809 D25 -1.30856 -0.00010 0.00000 0.00069 0.00068 -1.30788 D26 0.85657 -0.00017 0.00000 0.00194 0.00195 0.85852 D27 2.95542 0.00041 0.00000 0.00030 0.00031 2.95573 Item Value Threshold Converged? Maximum Force 0.010039 0.000015 NO RMS Force 0.002164 0.000010 NO Maximum Displacement 0.011114 0.000060 NO RMS Displacement 0.002973 0.000040 NO Predicted change in Energy= 1.420405D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013766 -0.025038 0.012739 2 6 0 0.035216 -0.031032 1.499650 3 6 0 1.154747 0.135165 2.300224 4 6 0 2.425713 0.805671 1.831331 5 1 0 2.269063 1.888371 1.740644 6 1 0 3.230060 0.631067 2.549725 7 1 0 2.755915 0.428269 0.859370 8 1 0 0.956118 0.223319 3.366582 9 6 0 1.803289 -1.803247 2.530480 10 17 0 0.604673 -2.737953 3.500432 11 17 0 2.008694 -2.617540 0.937409 12 1 0 -0.882836 -0.343148 1.994469 13 1 0 0.755130 0.649617 -0.425162 14 1 0 0.238807 -1.041541 -0.362905 15 1 0 -0.978604 0.240537 -0.366609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487078 0.000000 3 C 2.561268 1.386322 0.000000 4 C 3.132865 2.554322 1.511553 0.000000 5 H 3.425369 2.955040 2.151409 1.097726 0.000000 6 H 4.148653 3.427545 2.148277 1.092499 1.777342 7 H 2.905452 2.832511 2.173870 1.093697 1.773574 8 H 3.492559 2.097186 1.088275 2.203597 2.672059 9 C 3.564189 2.707294 2.056955 2.771764 3.803791 10 Cl 4.457924 3.413918 3.161944 4.319648 5.222061 11 Cl 3.399385 3.301629 3.188083 3.562495 4.584344 12 H 2.198259 1.088614 2.115186 3.506122 3.870216 13 H 1.093864 2.164824 2.802157 2.811932 2.918428 14 H 1.106811 2.128777 3.052186 3.606857 4.138990 15 H 1.095095 2.141145 3.416766 4.091416 4.207519 6 7 8 9 10 6 H 0.000000 7 H 1.767270 0.000000 8 H 2.450373 3.093119 0.000000 9 C 2.821689 2.946145 2.350262 0.000000 10 Cl 4.375705 4.650593 2.985057 1.803098 0.000000 11 Cl 3.826845 3.137097 3.883204 1.800872 2.924869 12 H 4.263018 3.888964 2.363330 3.103943 3.196201 13 H 3.869830 2.387919 3.820922 3.981332 5.187346 14 H 4.497625 3.160716 4.002933 3.376311 4.235215 15 H 5.135209 3.935085 4.204778 4.506562 5.131489 11 12 13 14 15 11 Cl 0.000000 12 H 3.827686 0.000000 13 H 3.755308 3.085957 0.000000 14 H 2.703163 2.702415 1.769317 0.000000 15 H 4.335091 2.434039 1.782304 1.768001 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 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 -2.057519 0.538940 -1.376024 2 6 0 -1.301520 -0.672939 -0.962243 3 6 0 -1.019905 -1.053645 0.340694 4 6 0 -1.811399 -0.582115 1.539023 5 1 0 -2.794585 -1.070000 1.556756 6 1 0 -1.283031 -0.834085 2.461462 7 1 0 -1.969998 0.499964 1.527848 8 1 0 -0.561545 -2.034523 0.450807 9 6 0 0.781520 -0.118997 0.675907 10 17 0 2.055279 -0.854082 -0.367333 11 17 0 0.684191 1.640543 0.304845 12 1 0 -0.799642 -1.223330 -1.756138 13 1 0 -2.846896 0.814792 -0.670809 14 1 0 -1.365533 1.400314 -1.441010 15 1 0 -2.496821 0.409570 -2.370765 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9729064 1.1975094 1.0520114 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 424.1536889674 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 4.06D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.000579 0.000864 0.001061 Ang= -0.17 deg. 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) = -1115.61165707 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0043 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 -0.000000580 0.000458639 0.000069541 2 6 0.006343914 -0.007339768 0.003550769 3 6 -0.000200636 -0.000260367 0.000191307 4 6 0.000274736 -0.000468969 -0.000051206 5 1 0.000044981 0.000020435 0.000114567 6 1 0.000027596 -0.000082446 -0.000029539 7 1 -0.000095949 0.000104524 -0.000073592 8 1 0.000263437 0.000242256 0.000075276 9 6 -0.007186472 0.007348584 -0.004089552 10 17 0.000112101 0.000007161 0.000119090 11 17 0.000427291 0.000079604 0.000154648 12 1 0.000049096 -0.000124966 0.000001604 13 1 0.000098438 -0.000102169 -0.000007983 14 1 -0.000187618 -0.000044432 -0.000045947 15 1 0.000029665 0.000161913 0.000021018 ------------------------------------------------------------------- Cartesian Forces: Max 0.007348584 RMS 0.002262166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009530707 RMS 0.002049716 Search for a saddle point. Step number 24 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.02314 0.00169 0.00186 0.00847 0.01256 Eigenvalues --- 0.01595 0.02844 0.04660 0.04753 0.04810 Eigenvalues --- 0.05348 0.05935 0.06306 0.07131 0.09676 Eigenvalues --- 0.11227 0.11716 0.12518 0.12750 0.13824 Eigenvalues --- 0.13858 0.15314 0.15958 0.17039 0.19347 Eigenvalues --- 0.20050 0.22766 0.26518 0.30208 0.30626 Eigenvalues --- 0.33648 0.33829 0.34185 0.34399 0.34698 Eigenvalues --- 0.35110 0.35256 0.35830 0.40919 Eigenvectors required to have negative eigenvalues: R9 A14 D17 D18 D16 1 -0.86246 0.15917 0.13245 0.13039 0.12872 A15 D7 D25 A23 D11 1 0.12377 0.11832 0.11658 0.11534 -0.11101 RFO step: Lambda0=3.516453879D-03 Lambda=-3.26827677D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.060 Iteration 1 RMS(Cart)= 0.00296754 RMS(Int)= 0.00000943 Iteration 2 RMS(Cart)= 0.00001215 RMS(Int)= 0.00000583 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81017 -0.00003 0.00000 0.00049 0.00049 2.81066 R2 2.06710 0.00001 0.00000 -0.00004 -0.00004 2.06706 R3 2.09157 0.00002 0.00000 -0.00030 -0.00030 2.09127 R4 2.06943 0.00000 0.00000 0.00005 0.00005 2.06948 R5 2.61977 -0.00635 0.00000 -0.00264 -0.00264 2.61713 R6 2.05718 -0.00000 0.00000 -0.00002 -0.00002 2.05716 R7 2.85642 0.00004 0.00000 -0.00072 -0.00072 2.85570 R8 2.05654 0.00005 0.00000 -0.00015 -0.00015 2.05639 R9 3.88708 -0.00953 0.00000 0.01775 0.01775 3.90484 R10 2.07440 0.00000 0.00000 0.00008 0.00008 2.07448 R11 2.06452 0.00001 0.00000 0.00000 0.00000 2.06453 R12 2.06679 0.00000 0.00000 -0.00003 -0.00003 2.06676 R13 3.40736 -0.00001 0.00000 0.00006 0.00006 3.40742 R14 3.40316 -0.00013 0.00000 -0.00019 -0.00019 3.40297 A1 1.97468 0.00001 0.00000 -0.00010 -0.00010 1.97458 A2 1.90998 0.00008 0.00000 0.00051 0.00051 1.91049 A3 1.93951 -0.00006 0.00000 -0.00037 -0.00037 1.93914 A4 1.86792 -0.00001 0.00000 0.00040 0.00040 1.86832 A5 1.90279 0.00000 0.00000 -0.00030 -0.00030 1.90248 A6 1.86441 -0.00002 0.00000 -0.00012 -0.00012 1.86429 A7 2.20010 0.00006 0.00000 0.00069 0.00069 2.20079 A8 2.03027 -0.00000 0.00000 -0.00023 -0.00024 2.03004 A9 2.04082 -0.00003 0.00000 0.00023 0.00022 2.04105 A10 2.15683 0.00208 0.00000 0.00240 0.00238 2.15921 A11 2.01326 0.00019 0.00000 0.00185 0.00182 2.01508 A12 1.77857 -0.00776 0.00000 -0.00671 -0.00671 1.77186 A13 2.00589 -0.00128 0.00000 0.00117 0.00115 2.00704 A14 1.75955 0.00451 0.00000 -0.00112 -0.00111 1.75844 A15 1.59499 0.00125 0.00000 -0.00325 -0.00324 1.59175 A16 1.92107 0.00001 0.00000 -0.00007 -0.00007 1.92100 A17 1.92217 -0.00001 0.00000 0.00022 0.00022 1.92238 A18 1.95678 -0.00001 0.00000 0.00017 0.00017 1.95695 A19 1.89339 -0.00001 0.00000 -0.00035 -0.00035 1.89304 A20 1.88600 -0.00001 0.00000 -0.00010 -0.00010 1.88590 A21 1.88278 0.00003 0.00000 0.00011 0.00011 1.88289 A22 1.91680 0.00021 0.00000 -0.00116 -0.00116 1.91563 A23 1.94233 0.00049 0.00000 -0.00030 -0.00030 1.94203 A24 1.89366 0.00009 0.00000 -0.00048 -0.00049 1.89318 D1 -0.58107 0.00024 0.00000 0.00595 0.00595 -0.57512 D2 2.73222 0.00002 0.00000 0.00108 0.00108 2.73331 D3 1.49999 0.00029 0.00000 0.00674 0.00674 1.50673 D4 -1.46990 0.00007 0.00000 0.00188 0.00188 -1.46802 D5 -2.72839 0.00028 0.00000 0.00669 0.00669 -2.72169 D6 0.58491 0.00006 0.00000 0.00183 0.00183 0.58674 D7 0.38058 -0.00061 0.00000 -0.01019 -0.01019 0.37038 D8 3.01544 0.00115 0.00000 0.00203 0.00204 3.01748 D9 -1.56935 -0.00129 0.00000 -0.00456 -0.00456 -1.57391 D10 -2.93364 -0.00039 0.00000 -0.00534 -0.00534 -2.93898 D11 -0.29877 0.00137 0.00000 0.00688 0.00688 -0.29189 D12 1.39962 -0.00107 0.00000 0.00029 0.00029 1.39991 D13 1.26647 0.00260 0.00000 0.00933 0.00933 1.27581 D14 -2.92992 0.00259 0.00000 0.00899 0.00899 -2.92092 D15 -0.83339 0.00262 0.00000 0.00939 0.00940 -0.82399 D16 -1.37031 0.00047 0.00000 -0.00301 -0.00302 -1.37332 D17 0.71649 0.00046 0.00000 -0.00335 -0.00335 0.71313 D18 2.81302 0.00048 0.00000 -0.00295 -0.00295 2.81007 D19 -3.05732 -0.00283 0.00000 0.00092 0.00091 -3.05641 D20 -0.97052 -0.00285 0.00000 0.00058 0.00057 -0.96995 D21 1.12600 -0.00282 0.00000 0.00098 0.00098 1.12698 D22 -1.17101 0.00037 0.00000 0.00174 0.00174 -1.16927 D23 0.92620 0.00093 0.00000 0.00017 0.00017 0.92637 D24 2.87809 -0.00065 0.00000 0.00230 0.00229 2.88039 D25 -1.30788 -0.00008 0.00000 0.00073 0.00072 -1.30716 D26 0.85852 -0.00015 0.00000 0.00196 0.00197 0.86049 D27 2.95573 0.00042 0.00000 0.00039 0.00040 2.95613 Item Value Threshold Converged? Maximum Force 0.009531 0.000015 NO RMS Force 0.002050 0.000010 NO Maximum Displacement 0.011090 0.000060 NO RMS Displacement 0.002972 0.000040 NO Predicted change in Energy= 1.433261D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014334 -0.026247 0.013125 2 6 0 0.036660 -0.032380 1.500282 3 6 0 1.153809 0.141034 2.300239 4 6 0 2.425943 0.808312 1.831141 5 1 0 2.272066 1.891531 1.741405 6 1 0 3.230351 0.631410 2.548910 7 1 0 2.754601 0.430933 0.858663 8 1 0 0.956576 0.225720 3.367057 9 6 0 1.802795 -1.807171 2.530712 10 17 0 0.600296 -2.739833 3.497880 11 17 0 2.007336 -2.620428 0.937113 12 1 0 -0.880595 -0.346393 1.995358 13 1 0 0.754867 0.649120 -0.425030 14 1 0 0.239162 -1.042365 -0.363225 15 1 0 -0.978451 0.239274 -0.365249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487338 0.000000 3 C 2.560718 1.384928 0.000000 4 C 3.133294 2.554390 1.511171 0.000000 5 H 3.429603 2.959158 2.151054 1.097768 0.000000 6 H 4.147949 3.426354 2.148100 1.092501 1.777155 7 H 2.903965 2.830820 2.173641 1.093684 1.773533 8 H 3.492874 2.097071 1.088197 2.203971 2.673609 9 C 3.564903 2.707564 2.066350 2.778212 3.810986 10 Cl 4.455381 3.411507 3.168614 4.324389 5.227767 11 Cl 3.399351 3.301321 3.195667 3.568021 4.590723 12 H 2.198327 1.088605 2.114081 3.506210 3.874541 13 H 1.093841 2.164970 2.800785 2.812143 2.922143 14 H 1.106654 2.129257 3.054677 3.608637 4.143659 15 H 1.095121 2.141134 3.414822 4.091190 4.211152 6 7 8 9 10 6 H 0.000000 7 H 1.767332 0.000000 8 H 2.450306 3.093064 0.000000 9 C 2.825761 2.951405 2.355462 0.000000 10 Cl 4.379842 4.654058 2.989741 1.803130 0.000000 11 Cl 3.829897 3.142509 3.887066 1.800773 2.924303 12 H 4.261736 3.887282 2.363063 3.101783 3.190480 13 H 3.869452 2.386297 3.820979 3.983458 5.186340 14 H 4.497696 3.160862 4.004713 3.377092 4.233196 15 H 5.134209 3.933239 4.204119 4.506646 5.127503 11 12 13 14 15 11 Cl 0.000000 12 H 3.825084 0.000000 13 H 3.756869 3.086108 0.000000 14 H 2.703258 2.702064 1.769433 0.000000 15 H 4.334624 2.434142 1.782116 1.767819 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 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 -2.052136 0.544420 -1.378847 2 6 0 -1.299525 -0.669281 -0.963298 3 6 0 -1.028596 -1.055311 0.338855 4 6 0 -1.819375 -0.581003 1.536076 5 1 0 -2.803574 -1.066935 1.553907 6 1 0 -1.292199 -0.833248 2.459122 7 1 0 -1.975928 0.501348 1.523798 8 1 0 -0.569369 -2.035565 0.450155 9 6 0 0.782568 -0.120235 0.678145 10 17 0 2.054131 -0.857107 -0.366566 11 17 0 0.688779 1.639486 0.307513 12 1 0 -0.795055 -1.219164 -1.755888 13 1 0 -2.843445 0.820999 -0.676122 14 1 0 -1.358830 1.404688 -1.441707 15 1 0 -2.488684 0.415904 -2.374939 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9715069 1.1964254 1.0510264 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 424.0051240302 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 4.04D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000530 0.000849 0.001073 Ang= -0.17 deg. 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) = -1115.61164252 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0043 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 -0.000003472 0.000451710 0.000069432 2 6 0.005992464 -0.006975172 0.003351631 3 6 -0.000214580 -0.000255487 0.000166407 4 6 0.000270203 -0.000456818 -0.000045205 5 1 0.000047163 0.000021039 0.000118538 6 1 0.000028248 -0.000086248 -0.000031710 7 1 -0.000097547 0.000107328 -0.000074803 8 1 0.000258371 0.000248658 0.000074266 9 6 -0.006805805 0.006978740 -0.003866113 10 17 0.000110965 0.000006772 0.000115843 11 17 0.000420446 0.000078610 0.000152341 12 1 0.000051904 -0.000133474 0.000001472 13 1 0.000101419 -0.000105667 -0.000008184 14 1 -0.000190738 -0.000045987 -0.000044443 15 1 0.000030958 0.000165995 0.000020528 ------------------------------------------------------------------- Cartesian Forces: Max 0.006978740 RMS 0.002144380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009033023 RMS 0.001938089 Search for a saddle point. Step number 25 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.02286 0.00161 0.00185 0.00845 0.01256 Eigenvalues --- 0.01590 0.02835 0.04659 0.04753 0.04807 Eigenvalues --- 0.05347 0.05935 0.06298 0.07126 0.09671 Eigenvalues --- 0.11225 0.11712 0.12517 0.12750 0.13824 Eigenvalues --- 0.13853 0.15313 0.15957 0.17031 0.19347 Eigenvalues --- 0.20049 0.22758 0.26515 0.30208 0.30625 Eigenvalues --- 0.33647 0.33829 0.34185 0.34399 0.34698 Eigenvalues --- 0.35110 0.35256 0.35830 0.40901 Eigenvectors required to have negative eigenvalues: R9 A14 D17 D18 D16 1 -0.86268 0.15884 0.13315 0.13123 0.12944 A15 D25 D7 A23 D23 1 0.12350 0.11739 0.11713 0.11570 0.11110 RFO step: Lambda0=3.243508272D-03 Lambda=-2.99834968D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.061 Iteration 1 RMS(Cart)= 0.00297467 RMS(Int)= 0.00000927 Iteration 2 RMS(Cart)= 0.00001197 RMS(Int)= 0.00000571 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81066 -0.00003 0.00000 0.00049 0.00049 2.81115 R2 2.06706 0.00001 0.00000 -0.00005 -0.00005 2.06701 R3 2.09127 0.00002 0.00000 -0.00030 -0.00030 2.09098 R4 2.06948 0.00000 0.00000 0.00005 0.00005 2.06953 R5 2.61713 -0.00595 0.00000 -0.00255 -0.00255 2.61458 R6 2.05716 -0.00000 0.00000 -0.00002 -0.00002 2.05715 R7 2.85570 0.00004 0.00000 -0.00071 -0.00071 2.85499 R8 2.05639 0.00005 0.00000 -0.00014 -0.00014 2.05626 R9 3.90484 -0.00903 0.00000 0.01781 0.01781 3.92264 R10 2.07448 0.00000 0.00000 0.00008 0.00008 2.07456 R11 2.06453 0.00001 0.00000 0.00001 0.00001 2.06453 R12 2.06676 0.00000 0.00000 -0.00003 -0.00003 2.06674 R13 3.40742 -0.00002 0.00000 0.00002 0.00002 3.40744 R14 3.40297 -0.00012 0.00000 -0.00022 -0.00022 3.40275 A1 1.97458 0.00001 0.00000 -0.00009 -0.00009 1.97449 A2 1.91049 0.00008 0.00000 0.00052 0.00052 1.91101 A3 1.93914 -0.00006 0.00000 -0.00037 -0.00037 1.93877 A4 1.86832 -0.00001 0.00000 0.00040 0.00040 1.86872 A5 1.90248 0.00000 0.00000 -0.00030 -0.00030 1.90218 A6 1.86429 -0.00002 0.00000 -0.00012 -0.00012 1.86417 A7 2.20079 0.00006 0.00000 0.00068 0.00068 2.20146 A8 2.03004 -0.00000 0.00000 -0.00024 -0.00025 2.02979 A9 2.04105 -0.00003 0.00000 0.00022 0.00022 2.04127 A10 2.15921 0.00196 0.00000 0.00235 0.00232 2.16153 A11 2.01508 0.00016 0.00000 0.00179 0.00176 2.01684 A12 1.77186 -0.00733 0.00000 -0.00667 -0.00666 1.76520 A13 2.00704 -0.00121 0.00000 0.00110 0.00108 2.00811 A14 1.75844 0.00427 0.00000 -0.00110 -0.00110 1.75735 A15 1.59175 0.00118 0.00000 -0.00321 -0.00320 1.58855 A16 1.92100 0.00001 0.00000 -0.00006 -0.00006 1.92094 A17 1.92238 -0.00001 0.00000 0.00020 0.00020 1.92258 A18 1.95695 -0.00001 0.00000 0.00018 0.00018 1.95713 A19 1.89304 -0.00001 0.00000 -0.00035 -0.00035 1.89268 A20 1.88590 -0.00001 0.00000 -0.00010 -0.00010 1.88580 A21 1.88289 0.00003 0.00000 0.00011 0.00011 1.88300 A22 1.91563 0.00021 0.00000 -0.00112 -0.00112 1.91452 A23 1.94203 0.00048 0.00000 -0.00029 -0.00030 1.94173 A24 1.89318 0.00009 0.00000 -0.00046 -0.00046 1.89272 D1 -0.57512 0.00024 0.00000 0.00620 0.00620 -0.56892 D2 2.73331 0.00003 0.00000 0.00136 0.00136 2.73467 D3 1.50673 0.00029 0.00000 0.00700 0.00700 1.51373 D4 -1.46802 0.00008 0.00000 0.00216 0.00216 -1.46586 D5 -2.72169 0.00028 0.00000 0.00695 0.00695 -2.71474 D6 0.58674 0.00006 0.00000 0.00211 0.00211 0.58885 D7 0.37038 -0.00059 0.00000 -0.01012 -0.01013 0.36026 D8 3.01748 0.00109 0.00000 0.00203 0.00203 3.01951 D9 -1.57391 -0.00123 0.00000 -0.00451 -0.00451 -1.57842 D10 -2.93898 -0.00038 0.00000 -0.00529 -0.00530 -2.94428 D11 -0.29189 0.00130 0.00000 0.00686 0.00686 -0.28502 D12 1.39991 -0.00101 0.00000 0.00032 0.00032 1.40023 D13 1.27581 0.00247 0.00000 0.00952 0.00952 1.28532 D14 -2.92092 0.00246 0.00000 0.00917 0.00917 -2.91175 D15 -0.82399 0.00248 0.00000 0.00956 0.00957 -0.81442 D16 -1.37332 0.00046 0.00000 -0.00276 -0.00276 -1.37608 D17 0.71313 0.00044 0.00000 -0.00310 -0.00311 0.71003 D18 2.81007 0.00047 0.00000 -0.00271 -0.00271 2.80735 D19 -3.05641 -0.00268 0.00000 0.00114 0.00114 -3.05527 D20 -0.96995 -0.00269 0.00000 0.00079 0.00079 -0.96916 D21 1.12698 -0.00267 0.00000 0.00119 0.00118 1.12817 D22 -1.16927 0.00033 0.00000 0.00172 0.00172 -1.16755 D23 0.92637 0.00089 0.00000 0.00022 0.00022 0.92659 D24 2.88039 -0.00062 0.00000 0.00226 0.00226 2.88264 D25 -1.30716 -0.00006 0.00000 0.00076 0.00076 -1.30640 D26 0.86049 -0.00013 0.00000 0.00197 0.00198 0.86246 D27 2.95613 0.00042 0.00000 0.00047 0.00048 2.95661 Item Value Threshold Converged? Maximum Force 0.009033 0.000015 NO RMS Force 0.001938 0.000010 NO Maximum Displacement 0.011063 0.000060 NO RMS Displacement 0.002979 0.000040 NO Predicted change in Energy= 1.444378D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014894 -0.027485 0.013485 2 6 0 0.038089 -0.033705 1.500888 3 6 0 1.152858 0.146888 2.300238 4 6 0 2.426144 0.810989 1.830962 5 1 0 2.275078 1.894742 1.742376 6 1 0 3.230638 0.631636 2.548032 7 1 0 2.753193 0.433798 0.857885 8 1 0 0.957015 0.228171 3.367502 9 6 0 1.802315 -1.811122 2.530968 10 17 0 0.596027 -2.741789 3.495355 11 17 0 2.006118 -2.623344 0.936878 12 1 0 -0.878378 -0.349579 1.996219 13 1 0 0.754789 0.648357 -0.424951 14 1 0 0.239202 -1.043299 -0.363536 15 1 0 -0.978230 0.238262 -0.363922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487596 0.000000 3 C 2.560196 1.383577 0.000000 4 C 3.133750 2.554460 1.510797 0.000000 5 H 3.434015 2.963334 2.150716 1.097811 0.000000 6 H 4.147213 3.425136 2.147918 1.092505 1.776967 7 H 2.902426 2.829100 2.173425 1.093670 1.773493 8 H 3.493191 2.096963 1.088124 2.204308 2.675030 9 C 3.565664 2.707909 2.075773 2.784715 3.818221 10 Cl 4.452929 3.409240 3.175346 4.329176 5.233504 11 Cl 3.399427 3.301132 3.203277 3.573576 4.597201 12 H 2.198388 1.088596 2.113014 3.506294 3.878879 13 H 1.093817 2.165116 2.799391 2.812298 2.926100 14 H 1.106497 2.129742 3.057287 3.610668 4.148704 15 H 1.095150 2.141118 3.412863 4.090880 4.214788 6 7 8 9 10 6 H 0.000000 7 H 1.767396 0.000000 8 H 2.450240 3.093012 0.000000 9 C 2.829746 2.956864 2.360728 0.000000 10 Cl 4.383902 4.657679 2.994549 1.803140 0.000000 11 Cl 3.832774 3.148091 3.890975 1.800657 2.923729 12 H 4.260434 3.885589 2.362812 3.099707 3.184957 13 H 3.868945 2.384392 3.821015 3.985450 5.185278 14 H 4.497924 3.161303 4.006562 3.378022 4.231221 15 H 5.133107 3.931230 4.203427 4.506861 5.123769 11 12 13 14 15 11 Cl 0.000000 12 H 3.822633 0.000000 13 H 3.758248 3.086289 0.000000 14 H 2.703629 2.701606 1.769549 0.000000 15 H 4.334420 2.434295 1.781926 1.767637 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 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 -2.046818 0.549806 -1.381667 2 6 0 -1.297666 -0.665712 -0.964258 3 6 0 -1.037334 -1.056877 0.337088 4 6 0 -1.827337 -0.579685 1.533203 5 1 0 -2.812476 -1.063794 1.551338 6 1 0 -1.301206 -0.831974 2.456839 7 1 0 -1.981988 0.502910 1.519657 8 1 0 -0.577327 -2.036536 0.449675 9 6 0 0.783651 -0.121444 0.680329 10 17 0 2.052993 -0.860194 -0.365775 11 17 0 0.693451 1.638422 0.310063 12 1 0 -0.790697 -1.215221 -1.755500 13 1 0 -2.839810 0.827421 -0.681288 14 1 0 -1.352095 1.408850 -1.442834 15 1 0 -2.480915 0.421933 -2.378944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9701264 1.1952853 1.0500000 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 423.8532583802 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 4.02D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.000485 0.000833 0.001085 Ang= -0.17 deg. 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) = -1115.61162789 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0043 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 -0.000006347 0.000443066 0.000069157 2 6 0.005652450 -0.006617089 0.003159370 3 6 -0.000226918 -0.000250357 0.000141663 4 6 0.000264690 -0.000443108 -0.000039223 5 1 0.000049215 0.000021564 0.000122404 6 1 0.000028822 -0.000089948 -0.000033913 7 1 -0.000098889 0.000109976 -0.000075783 8 1 0.000251983 0.000254597 0.000072895 9 6 -0.006434451 0.006615907 -0.003648586 10 17 0.000109505 0.000006430 0.000112344 11 17 0.000412218 0.000077422 0.000149659 12 1 0.000054601 -0.000141612 0.000001315 13 1 0.000104125 -0.000108910 -0.000008424 14 1 -0.000193230 -0.000047423 -0.000042796 15 1 0.000032227 0.000169485 0.000019919 ------------------------------------------------------------------- Cartesian Forces: Max 0.006617089 RMS 0.002029423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008546816 RMS 0.001829656 Search for a saddle point. Step number 26 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02257 0.00151 0.00185 0.00843 0.01257 Eigenvalues --- 0.01586 0.02828 0.04659 0.04753 0.04805 Eigenvalues --- 0.05347 0.05935 0.06290 0.07121 0.09667 Eigenvalues --- 0.11223 0.11708 0.12517 0.12749 0.13822 Eigenvalues --- 0.13849 0.15312 0.15955 0.17023 0.19346 Eigenvalues --- 0.20048 0.22750 0.26511 0.30208 0.30624 Eigenvalues --- 0.33646 0.33828 0.34185 0.34399 0.34698 Eigenvalues --- 0.35109 0.35255 0.35830 0.40884 Eigenvectors required to have negative eigenvalues: R9 A14 D17 D18 D16 1 -0.86282 0.15858 0.13402 0.13225 0.13034 A15 D25 A23 D7 D23 1 0.12322 0.11823 0.11611 0.11588 0.11152 RFO step: Lambda0=2.983367527D-03 Lambda=-2.74182791D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.063 Iteration 1 RMS(Cart)= 0.00299173 RMS(Int)= 0.00000911 Iteration 2 RMS(Cart)= 0.00001178 RMS(Int)= 0.00000559 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81115 -0.00003 0.00000 0.00049 0.00049 2.81164 R2 2.06701 0.00001 0.00000 -0.00005 -0.00005 2.06696 R3 2.09098 0.00002 0.00000 -0.00030 -0.00030 2.09068 R4 2.06953 0.00000 0.00000 0.00006 0.00006 2.06959 R5 2.61458 -0.00557 0.00000 -0.00247 -0.00247 2.61211 R6 2.05715 -0.00000 0.00000 -0.00001 -0.00001 2.05713 R7 2.85499 0.00004 0.00000 -0.00069 -0.00069 2.85430 R8 2.05626 0.00005 0.00000 -0.00013 -0.00013 2.05613 R9 3.92264 -0.00855 0.00000 0.01786 0.01786 3.94051 R10 2.07456 0.00000 0.00000 0.00008 0.00008 2.07464 R11 2.06453 0.00001 0.00000 0.00001 0.00001 2.06455 R12 2.06674 0.00000 0.00000 -0.00003 -0.00003 2.06671 R13 3.40744 -0.00002 0.00000 -0.00002 -0.00002 3.40742 R14 3.40275 -0.00012 0.00000 -0.00025 -0.00025 3.40250 A1 1.97449 0.00001 0.00000 -0.00009 -0.00009 1.97440 A2 1.91101 0.00007 0.00000 0.00052 0.00052 1.91153 A3 1.93877 -0.00006 0.00000 -0.00038 -0.00038 1.93839 A4 1.86872 -0.00001 0.00000 0.00040 0.00040 1.86912 A5 1.90218 0.00000 0.00000 -0.00031 -0.00031 1.90187 A6 1.86417 -0.00002 0.00000 -0.00012 -0.00012 1.86404 A7 2.20146 0.00005 0.00000 0.00067 0.00067 2.20213 A8 2.02979 -0.00000 0.00000 -0.00025 -0.00026 2.02953 A9 2.04127 -0.00003 0.00000 0.00022 0.00022 2.04149 A10 2.16153 0.00184 0.00000 0.00229 0.00227 2.16380 A11 2.01684 0.00013 0.00000 0.00174 0.00171 2.01855 A12 1.76520 -0.00692 0.00000 -0.00661 -0.00661 1.75860 A13 2.00811 -0.00113 0.00000 0.00102 0.00100 2.00912 A14 1.75735 0.00404 0.00000 -0.00108 -0.00108 1.75627 A15 1.58855 0.00111 0.00000 -0.00316 -0.00316 1.58539 A16 1.92094 0.00002 0.00000 -0.00004 -0.00004 1.92090 A17 1.92258 -0.00001 0.00000 0.00018 0.00018 1.92276 A18 1.95713 -0.00001 0.00000 0.00018 0.00018 1.95731 A19 1.89268 -0.00001 0.00000 -0.00036 -0.00036 1.89233 A20 1.88580 -0.00001 0.00000 -0.00010 -0.00010 1.88571 A21 1.88300 0.00003 0.00000 0.00011 0.00011 1.88311 A22 1.91452 0.00021 0.00000 -0.00107 -0.00107 1.91345 A23 1.94173 0.00047 0.00000 -0.00029 -0.00029 1.94144 A24 1.89272 0.00009 0.00000 -0.00044 -0.00044 1.89227 D1 -0.56892 0.00025 0.00000 0.00647 0.00647 -0.56246 D2 2.73467 0.00004 0.00000 0.00166 0.00166 2.73633 D3 1.51373 0.00029 0.00000 0.00728 0.00728 1.52102 D4 -1.46586 0.00009 0.00000 0.00247 0.00247 -1.46339 D5 -2.71474 0.00028 0.00000 0.00722 0.00722 -2.70752 D6 0.58885 0.00007 0.00000 0.00241 0.00242 0.59126 D7 0.36026 -0.00058 0.00000 -0.01003 -0.01004 0.35022 D8 3.01951 0.00102 0.00000 0.00203 0.00203 3.02154 D9 -1.57842 -0.00116 0.00000 -0.00446 -0.00446 -1.58288 D10 -2.94428 -0.00036 0.00000 -0.00524 -0.00524 -2.94952 D11 -0.28502 0.00123 0.00000 0.00683 0.00683 -0.27819 D12 1.40023 -0.00095 0.00000 0.00034 0.00034 1.40057 D13 1.28532 0.00234 0.00000 0.00971 0.00971 1.29504 D14 -2.91175 0.00233 0.00000 0.00935 0.00936 -2.90239 D15 -0.81442 0.00235 0.00000 0.00974 0.00974 -0.80468 D16 -1.37608 0.00044 0.00000 -0.00247 -0.00247 -1.37856 D17 0.71003 0.00043 0.00000 -0.00283 -0.00283 0.70720 D18 2.80735 0.00045 0.00000 -0.00244 -0.00245 2.80491 D19 -3.05527 -0.00253 0.00000 0.00138 0.00138 -3.05389 D20 -0.96916 -0.00254 0.00000 0.00103 0.00102 -0.96814 D21 1.12817 -0.00252 0.00000 0.00141 0.00141 1.12958 D22 -1.16755 0.00030 0.00000 0.00170 0.00169 -1.16586 D23 0.92659 0.00085 0.00000 0.00026 0.00026 0.92685 D24 2.88264 -0.00059 0.00000 0.00222 0.00221 2.88486 D25 -1.30640 -0.00004 0.00000 0.00078 0.00078 -1.30562 D26 0.86246 -0.00012 0.00000 0.00198 0.00199 0.86445 D27 2.95661 0.00043 0.00000 0.00055 0.00055 2.95716 Item Value Threshold Converged? Maximum Force 0.008547 0.000015 NO RMS Force 0.001830 0.000010 NO Maximum Displacement 0.011034 0.000060 NO RMS Displacement 0.002996 0.000040 NO Predicted change in Energy= 1.451386D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015442 -0.028760 0.013819 2 6 0 0.039500 -0.035001 1.501464 3 6 0 1.151891 0.152727 2.300220 4 6 0 2.426314 0.813707 1.830797 5 1 0 2.278104 1.898008 1.743585 6 1 0 3.230921 0.631731 2.547088 7 1 0 2.751688 0.436885 0.857031 8 1 0 0.957428 0.230675 3.367915 9 6 0 1.801856 -1.815100 2.531248 10 17 0 0.591878 -2.743827 3.492858 11 17 0 2.005042 -2.626282 0.936700 12 1 0 -0.876189 -0.352699 1.997049 13 1 0 0.754916 0.647297 -0.424935 14 1 0 0.238894 -1.044360 -0.363827 15 1 0 -0.977937 0.237519 -0.362632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487853 0.000000 3 C 2.559704 1.382268 0.000000 4 C 3.134241 2.554534 1.510432 0.000000 5 H 3.438628 2.967574 2.150396 1.097853 0.000000 6 H 4.146445 3.423891 2.147732 1.092511 1.776777 7 H 2.900841 2.827355 2.173221 1.093656 1.773454 8 H 3.493510 2.096859 1.088056 2.204606 2.676310 9 C 3.566474 2.708340 2.085227 2.791273 3.825493 10 Cl 4.450572 3.407126 3.182142 4.334011 5.239270 11 Cl 3.399609 3.301068 3.210910 3.579162 4.603784 12 H 2.198442 1.088588 2.111984 3.506376 3.883232 13 H 1.093791 2.165263 2.797974 2.812400 2.930334 14 H 1.106341 2.130229 3.060020 3.612975 4.154165 15 H 1.095181 2.141098 3.410885 4.090483 4.218433 6 7 8 9 10 6 H 0.000000 7 H 1.767462 0.000000 8 H 2.450178 3.092965 0.000000 9 C 2.833630 2.962536 2.366066 0.000000 10 Cl 4.387872 4.661469 2.999483 1.803129 0.000000 11 Cl 3.835463 3.153858 3.894933 1.800523 2.923147 12 H 4.259108 3.883887 2.362573 3.097727 3.179648 13 H 3.868303 2.382187 3.821034 3.987292 5.184150 14 H 4.498325 3.162074 4.008479 3.379105 4.229280 15 H 5.131896 3.929049 4.202698 4.507221 5.120308 11 12 13 14 15 11 Cl 0.000000 12 H 3.820342 0.000000 13 H 3.759413 3.086503 0.000000 14 H 2.704279 2.701026 1.769665 0.000000 15 H 4.334488 2.434503 1.781734 1.767454 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 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 -2.041567 0.555115 -1.384477 2 6 0 -1.295949 -0.662223 -0.965132 3 6 0 -1.046118 -1.058344 0.335382 4 6 0 -1.835279 -0.578186 1.530405 5 1 0 -2.821278 -1.060617 1.549057 6 1 0 -1.310030 -0.830284 2.454602 7 1 0 -1.988193 0.504623 1.515433 8 1 0 -0.585418 -2.037443 0.449340 9 6 0 0.784770 -0.122631 0.682458 10 17 0 2.051866 -0.863334 -0.364969 11 17 0 0.698204 1.637349 0.312510 12 1 0 -0.786582 -1.211486 -1.754992 13 1 0 -2.835968 0.834088 -0.686281 14 1 0 -1.345313 1.412804 -1.444403 15 1 0 -2.473544 0.427681 -2.382765 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9687637 1.1940875 1.0489322 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 423.6979593934 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 4.00D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000446 0.000816 0.001097 Ang= -0.16 deg. 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) = -1115.61161323 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0043 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 -0.000009191 0.000432848 0.000068741 2 6 0.005324125 -0.006266088 0.002974092 3 6 -0.000237688 -0.000245005 0.000117235 4 6 0.000258286 -0.000428076 -0.000033321 5 1 0.000051124 0.000021984 0.000126136 6 1 0.000029320 -0.000093523 -0.000036129 7 1 -0.000099962 0.000112441 -0.000076521 8 1 0.000244361 0.000260007 0.000071175 9 6 -0.006072841 0.006260702 -0.003437270 10 17 0.000107718 0.000006125 0.000108622 11 17 0.000402687 0.000076048 0.000146609 12 1 0.000057173 -0.000149305 0.000001149 13 1 0.000106538 -0.000111859 -0.000008697 14 1 -0.000195115 -0.000048696 -0.000041031 15 1 0.000033466 0.000172398 0.000019209 ------------------------------------------------------------------- Cartesian Forces: Max 0.006266088 RMS 0.001917441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008072770 RMS 0.001724518 Search for a saddle point. Step number 27 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02229 0.00139 0.00185 0.00842 0.01257 Eigenvalues --- 0.01582 0.02822 0.04659 0.04752 0.04803 Eigenvalues --- 0.05347 0.05934 0.06282 0.07116 0.09662 Eigenvalues --- 0.11221 0.11704 0.12517 0.12749 0.13821 Eigenvalues --- 0.13845 0.15311 0.15954 0.17015 0.19345 Eigenvalues --- 0.20047 0.22742 0.26508 0.30208 0.30624 Eigenvalues --- 0.33645 0.33828 0.34185 0.34399 0.34698 Eigenvalues --- 0.35109 0.35255 0.35830 0.40869 Eigenvectors required to have negative eigenvalues: R9 A14 D17 D18 D16 1 -0.86285 0.15838 0.13510 0.13346 0.13143 A15 D25 A23 D7 D23 1 0.12292 0.11910 0.11656 0.11459 0.11196 RFO step: Lambda0=2.735572035D-03 Lambda=-2.49870546D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.064 Iteration 1 RMS(Cart)= 0.00302180 RMS(Int)= 0.00000896 Iteration 2 RMS(Cart)= 0.00001159 RMS(Int)= 0.00000545 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81164 -0.00003 0.00000 0.00048 0.00048 2.81212 R2 2.06696 0.00001 0.00000 -0.00005 -0.00005 2.06691 R3 2.09068 0.00002 0.00000 -0.00029 -0.00029 2.09039 R4 2.06959 0.00000 0.00000 0.00006 0.00006 2.06966 R5 2.61211 -0.00521 0.00000 -0.00239 -0.00239 2.60972 R6 2.05713 -0.00000 0.00000 -0.00001 -0.00001 2.05712 R7 2.85430 0.00004 0.00000 -0.00067 -0.00067 2.85363 R8 2.05613 0.00004 0.00000 -0.00012 -0.00012 2.05601 R9 3.94051 -0.00807 0.00000 0.01792 0.01792 3.95843 R10 2.07464 0.00000 0.00000 0.00008 0.00008 2.07472 R11 2.06455 0.00001 0.00000 0.00002 0.00002 2.06456 R12 2.06671 -0.00000 0.00000 -0.00003 -0.00003 2.06668 R13 3.40742 -0.00002 0.00000 -0.00006 -0.00006 3.40736 R14 3.40250 -0.00012 0.00000 -0.00028 -0.00028 3.40221 A1 1.97440 0.00001 0.00000 -0.00008 -0.00008 1.97432 A2 1.91153 0.00007 0.00000 0.00052 0.00052 1.91206 A3 1.93839 -0.00005 0.00000 -0.00038 -0.00038 1.93801 A4 1.86912 -0.00001 0.00000 0.00040 0.00040 1.86952 A5 1.90187 0.00000 0.00000 -0.00031 -0.00031 1.90156 A6 1.86404 -0.00002 0.00000 -0.00013 -0.00013 1.86391 A7 2.20213 0.00005 0.00000 0.00066 0.00066 2.20279 A8 2.02953 -0.00000 0.00000 -0.00027 -0.00027 2.02926 A9 2.04149 -0.00002 0.00000 0.00022 0.00022 2.04170 A10 2.16380 0.00172 0.00000 0.00224 0.00222 2.16602 A11 2.01855 0.00011 0.00000 0.00168 0.00165 2.02021 A12 1.75860 -0.00652 0.00000 -0.00655 -0.00654 1.75206 A13 2.00912 -0.00107 0.00000 0.00094 0.00093 2.01004 A14 1.75627 0.00382 0.00000 -0.00107 -0.00106 1.75520 A15 1.58539 0.00105 0.00000 -0.00311 -0.00311 1.58229 A16 1.92090 0.00002 0.00000 -0.00003 -0.00003 1.92086 A17 1.92276 -0.00001 0.00000 0.00016 0.00016 1.92292 A18 1.95731 -0.00001 0.00000 0.00019 0.00019 1.95750 A19 1.89233 -0.00001 0.00000 -0.00036 -0.00036 1.89196 A20 1.88571 -0.00001 0.00000 -0.00009 -0.00009 1.88562 A21 1.88311 0.00003 0.00000 0.00011 0.00011 1.88322 A22 1.91345 0.00021 0.00000 -0.00102 -0.00102 1.91243 A23 1.94144 0.00046 0.00000 -0.00029 -0.00029 1.94115 A24 1.89227 0.00009 0.00000 -0.00042 -0.00042 1.89185 D1 -0.56246 0.00025 0.00000 0.00676 0.00676 -0.55569 D2 2.73633 0.00004 0.00000 0.00200 0.00200 2.73832 D3 1.52102 0.00029 0.00000 0.00758 0.00758 1.52860 D4 -1.46339 0.00009 0.00000 0.00282 0.00282 -1.46057 D5 -2.70752 0.00028 0.00000 0.00752 0.00752 -2.70000 D6 0.59126 0.00008 0.00000 0.00275 0.00275 0.59401 D7 0.35022 -0.00056 0.00000 -0.00993 -0.00993 0.34029 D8 3.02154 0.00096 0.00000 0.00204 0.00204 3.02359 D9 -1.58288 -0.00110 0.00000 -0.00438 -0.00438 -1.58726 D10 -2.94952 -0.00035 0.00000 -0.00517 -0.00517 -2.95469 D11 -0.27819 0.00117 0.00000 0.00679 0.00680 -0.27139 D12 1.40057 -0.00090 0.00000 0.00037 0.00037 1.40095 D13 1.29504 0.00221 0.00000 0.00992 0.00992 1.30496 D14 -2.90239 0.00220 0.00000 0.00955 0.00955 -2.89284 D15 -0.80468 0.00222 0.00000 0.00993 0.00993 -0.79475 D16 -1.37856 0.00043 0.00000 -0.00216 -0.00216 -1.38072 D17 0.70720 0.00042 0.00000 -0.00253 -0.00253 0.70467 D18 2.80491 0.00044 0.00000 -0.00215 -0.00215 2.80276 D19 -3.05389 -0.00238 0.00000 0.00165 0.00165 -3.05224 D20 -0.96814 -0.00239 0.00000 0.00129 0.00128 -0.96685 D21 1.12958 -0.00237 0.00000 0.00166 0.00166 1.13124 D22 -1.16586 0.00027 0.00000 0.00167 0.00167 -1.16418 D23 0.92685 0.00081 0.00000 0.00030 0.00030 0.92715 D24 2.88486 -0.00056 0.00000 0.00217 0.00217 2.88703 D25 -1.30562 -0.00003 0.00000 0.00080 0.00080 -1.30483 D26 0.86445 -0.00011 0.00000 0.00199 0.00200 0.86645 D27 2.95716 0.00043 0.00000 0.00062 0.00062 2.95778 Item Value Threshold Converged? Maximum Force 0.008073 0.000015 NO RMS Force 0.001725 0.000010 NO Maximum Displacement 0.011004 0.000060 NO RMS Displacement 0.003026 0.000040 NO Predicted change in Energy= 1.451083D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015978 -0.030076 0.014122 2 6 0 0.040893 -0.036264 1.502009 3 6 0 1.150909 0.158550 2.300181 4 6 0 2.426453 0.816470 1.830650 5 1 0 2.281146 1.901335 1.745057 6 1 0 3.231202 0.631681 2.546075 7 1 0 2.750081 0.440219 0.856098 8 1 0 0.957811 0.233234 3.368293 9 6 0 1.801427 -1.819103 2.531550 10 17 0 0.587861 -2.745951 3.490389 11 17 0 2.004111 -2.629240 0.936577 12 1 0 -0.874031 -0.355744 1.997847 13 1 0 0.755266 0.645904 -0.424991 14 1 0 0.238205 -1.045564 -0.364091 15 1 0 -0.977563 0.237068 -0.361385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488108 0.000000 3 C 2.559241 1.381002 0.000000 4 C 3.134773 2.554614 1.510076 0.000000 5 H 3.443468 2.971884 2.150092 1.097894 0.000000 6 H 4.145645 3.422615 2.147542 1.092520 1.776585 7 H 2.899211 2.825586 2.173031 1.093641 1.773417 8 H 3.493830 2.096756 1.087993 2.204863 2.677437 9 C 3.567337 2.708865 2.094711 2.797885 3.832800 10 Cl 4.448310 3.405178 3.189003 4.338893 5.245060 11 Cl 3.399890 3.301130 3.218562 3.584781 4.610477 12 H 2.198486 1.088582 2.110992 3.506456 3.887602 13 H 1.093762 2.165412 2.796536 2.812450 2.934882 14 H 1.106185 2.130715 3.062885 3.615589 4.160087 15 H 1.095215 2.141075 3.408884 4.089994 4.222093 6 7 8 9 10 6 H 0.000000 7 H 1.767528 0.000000 8 H 2.450124 3.092927 0.000000 9 C 2.837394 2.968437 2.371479 0.000000 10 Cl 4.391739 4.665443 3.004548 1.803097 0.000000 11 Cl 3.837947 3.159830 3.898941 1.800373 2.922557 12 H 4.257758 3.882183 2.362343 3.095857 3.174570 13 H 3.867518 2.379661 3.821038 3.988966 5.182943 14 H 4.498916 3.163216 4.010468 3.380350 4.227362 15 H 5.130570 3.926687 4.201927 4.507738 5.117140 11 12 13 14 15 11 Cl 0.000000 12 H 3.818217 0.000000 13 H 3.760326 3.086755 0.000000 14 H 2.705215 2.700310 1.769780 0.000000 15 H 4.334837 2.434774 1.781541 1.767271 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 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 -2.036383 0.560365 -1.387272 2 6 0 -1.294385 -0.658805 -0.965930 3 6 0 -1.054946 -1.059715 0.333726 4 6 0 -1.843197 -0.576532 1.527680 5 1 0 -2.829964 -1.057453 1.547070 6 1 0 -1.318651 -0.828201 2.452404 7 1 0 -1.994561 0.506457 1.511136 8 1 0 -0.593644 -2.038293 0.449118 9 6 0 0.785928 -0.123802 0.684531 10 17 0 2.050754 -0.866520 -0.364156 11 17 0 0.703035 1.636261 0.314870 12 1 0 -0.782723 -1.207941 -1.754385 13 1 0 -2.831898 0.841034 -0.691070 14 1 0 -1.338470 1.416556 -1.446431 15 1 0 -2.466602 0.433171 -2.386386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9674172 1.1928308 1.0478229 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 423.5391024277 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 3.98D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000413 0.000798 0.001107 Ang= -0.16 deg. 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) = -1115.61159860 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0043 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 -0.000011992 0.000421205 0.000068207 2 6 0.005007735 -0.005922759 0.002795890 3 6 -0.000246976 -0.000239392 0.000093264 4 6 0.000251078 -0.000411983 -0.000027556 5 1 0.000052876 0.000022270 0.000129703 6 1 0.000029745 -0.000096948 -0.000038340 7 1 -0.000100758 0.000114703 -0.000077009 8 1 0.000235610 0.000264807 0.000069120 9 6 -0.005721362 0.005913715 -0.003232429 10 17 0.000105601 0.000005848 0.000104709 11 17 0.000391942 0.000074491 0.000143190 12 1 0.000059607 -0.000156477 0.000000992 13 1 0.000108637 -0.000114472 -0.000008997 14 1 -0.000196409 -0.000049756 -0.000039165 15 1 0.000034667 0.000174749 0.000018421 ------------------------------------------------------------------- Cartesian Forces: Max 0.005922759 RMS 0.001808571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007611520 RMS 0.001622768 Search for a saddle point. Step number 28 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02201 0.00126 0.00185 0.00840 0.01257 Eigenvalues --- 0.01580 0.02818 0.04659 0.04752 0.04800 Eigenvalues --- 0.05346 0.05934 0.06273 0.07112 0.09658 Eigenvalues --- 0.11219 0.11699 0.12517 0.12749 0.13818 Eigenvalues --- 0.13841 0.15310 0.15953 0.17006 0.19345 Eigenvalues --- 0.20047 0.22734 0.26505 0.30207 0.30623 Eigenvalues --- 0.33644 0.33827 0.34185 0.34399 0.34697 Eigenvalues --- 0.35109 0.35254 0.35830 0.40855 Eigenvectors required to have negative eigenvalues: R9 A14 D17 D18 D16 1 -0.86274 0.15827 0.13638 0.13488 0.13274 A15 D25 A23 D7 D23 1 0.12261 0.11997 0.11707 0.11330 0.11244 RFO step: Lambda0=2.499617115D-03 Lambda=-2.26900737D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.066 Iteration 1 RMS(Cart)= 0.00306869 RMS(Int)= 0.00000881 Iteration 2 RMS(Cart)= 0.00001141 RMS(Int)= 0.00000531 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81212 -0.00004 0.00000 0.00048 0.00048 2.81259 R2 2.06691 0.00001 0.00000 -0.00006 -0.00006 2.06685 R3 2.09039 0.00002 0.00000 -0.00029 -0.00029 2.09009 R4 2.06966 0.00000 0.00000 0.00007 0.00007 2.06972 R5 2.60972 -0.00486 0.00000 -0.00231 -0.00231 2.60740 R6 2.05712 -0.00000 0.00000 -0.00001 -0.00001 2.05711 R7 2.85363 0.00004 0.00000 -0.00066 -0.00066 2.85298 R8 2.05601 0.00004 0.00000 -0.00011 -0.00011 2.05590 R9 3.95843 -0.00761 0.00000 0.01798 0.01798 3.97641 R10 2.07472 0.00000 0.00000 0.00008 0.00008 2.07480 R11 2.06456 0.00001 0.00000 0.00002 0.00002 2.06459 R12 2.06668 -0.00000 0.00000 -0.00003 -0.00003 2.06665 R13 3.40736 -0.00002 0.00000 -0.00010 -0.00010 3.40726 R14 3.40221 -0.00012 0.00000 -0.00032 -0.00032 3.40190 A1 1.97432 0.00001 0.00000 -0.00007 -0.00007 1.97425 A2 1.91206 0.00007 0.00000 0.00052 0.00052 1.91258 A3 1.93801 -0.00005 0.00000 -0.00039 -0.00039 1.93762 A4 1.86952 -0.00000 0.00000 0.00041 0.00041 1.86993 A5 1.90156 0.00000 0.00000 -0.00031 -0.00031 1.90125 A6 1.86391 -0.00002 0.00000 -0.00013 -0.00013 1.86378 A7 2.20279 0.00005 0.00000 0.00065 0.00065 2.20344 A8 2.02926 -0.00000 0.00000 -0.00028 -0.00029 2.02897 A9 2.04170 -0.00002 0.00000 0.00021 0.00021 2.04192 A10 2.16602 0.00161 0.00000 0.00219 0.00217 2.16819 A11 2.02021 0.00009 0.00000 0.00162 0.00159 2.02180 A12 1.75206 -0.00613 0.00000 -0.00648 -0.00647 1.74559 A13 2.01004 -0.00100 0.00000 0.00087 0.00085 2.01089 A14 1.75520 0.00360 0.00000 -0.00105 -0.00105 1.75415 A15 1.58229 0.00099 0.00000 -0.00305 -0.00305 1.57923 A16 1.92086 0.00002 0.00000 -0.00002 -0.00002 1.92084 A17 1.92292 -0.00001 0.00000 0.00014 0.00014 1.92306 A18 1.95750 -0.00001 0.00000 0.00020 0.00020 1.95771 A19 1.89196 -0.00001 0.00000 -0.00037 -0.00037 1.89160 A20 1.88562 -0.00001 0.00000 -0.00009 -0.00009 1.88553 A21 1.88322 0.00003 0.00000 0.00011 0.00011 1.88333 A22 1.91243 0.00020 0.00000 -0.00097 -0.00097 1.91146 A23 1.94115 0.00044 0.00000 -0.00029 -0.00029 1.94086 A24 1.89185 0.00008 0.00000 -0.00040 -0.00040 1.89145 D1 -0.55569 0.00025 0.00000 0.00708 0.00708 -0.54861 D2 2.73832 0.00005 0.00000 0.00237 0.00237 2.74069 D3 1.52860 0.00029 0.00000 0.00791 0.00791 1.53651 D4 -1.46057 0.00010 0.00000 0.00320 0.00320 -1.45737 D5 -2.70000 0.00028 0.00000 0.00784 0.00784 -2.69216 D6 0.59401 0.00008 0.00000 0.00312 0.00312 0.59714 D7 0.34029 -0.00053 0.00000 -0.00979 -0.00980 0.33049 D8 3.02359 0.00090 0.00000 0.00205 0.00205 3.02564 D9 -1.58726 -0.00104 0.00000 -0.00430 -0.00430 -1.59156 D10 -2.95469 -0.00034 0.00000 -0.00509 -0.00509 -2.95978 D11 -0.27139 0.00110 0.00000 0.00675 0.00676 -0.26463 D12 1.40095 -0.00084 0.00000 0.00041 0.00041 1.40135 D13 1.30496 0.00209 0.00000 0.01014 0.01015 1.31511 D14 -2.89284 0.00208 0.00000 0.00976 0.00977 -2.88307 D15 -0.79475 0.00210 0.00000 0.01013 0.01013 -0.78462 D16 -1.38072 0.00041 0.00000 -0.00181 -0.00181 -1.38253 D17 0.70467 0.00040 0.00000 -0.00219 -0.00219 0.70248 D18 2.80276 0.00042 0.00000 -0.00183 -0.00183 2.80093 D19 -3.05224 -0.00224 0.00000 0.00195 0.00195 -3.05029 D20 -0.96685 -0.00225 0.00000 0.00157 0.00157 -0.96528 D21 1.13124 -0.00223 0.00000 0.00194 0.00194 1.13317 D22 -1.16418 0.00025 0.00000 0.00165 0.00165 -1.16254 D23 0.92715 0.00076 0.00000 0.00034 0.00033 0.92748 D24 2.88703 -0.00054 0.00000 0.00212 0.00212 2.88914 D25 -1.30483 -0.00002 0.00000 0.00081 0.00080 -1.30403 D26 0.86645 -0.00009 0.00000 0.00199 0.00200 0.86845 D27 2.95778 0.00042 0.00000 0.00068 0.00068 2.95847 Item Value Threshold Converged? Maximum Force 0.007612 0.000015 NO RMS Force 0.001623 0.000010 NO Maximum Displacement 0.010972 0.000060 NO RMS Displacement 0.003073 0.000040 NO Predicted change in Energy= 1.439537D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016499 -0.031442 0.014392 2 6 0 0.042266 -0.037489 1.502518 3 6 0 1.149911 0.164356 2.300119 4 6 0 2.426560 0.819284 1.830524 5 1 0 2.284207 1.904729 1.746826 6 1 0 3.231481 0.631471 2.544986 7 1 0 2.748367 0.443829 0.855080 8 1 0 0.958157 0.235851 3.368632 9 6 0 1.801034 -1.823128 2.531874 10 17 0 0.583988 -2.748162 3.487950 11 17 0 2.003328 -2.632214 0.936507 12 1 0 -0.871906 -0.358708 1.998610 13 1 0 0.755861 0.644139 -0.425131 14 1 0 0.237097 -1.046930 -0.364321 15 1 0 -0.977101 0.236932 -0.360187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488361 0.000000 3 C 2.558809 1.379778 0.000000 4 C 3.135357 2.554703 1.509730 0.000000 5 H 3.448563 2.976272 2.149805 1.097935 0.000000 6 H 4.144812 3.421306 2.147345 1.092532 1.776392 7 H 2.897541 2.823797 2.172857 1.093626 1.773382 8 H 3.494151 2.096654 1.087935 2.205080 2.678398 9 C 3.568252 2.709493 2.104226 2.804552 3.840140 10 Cl 4.446146 3.403403 3.195930 4.343823 5.250871 11 Cl 3.400264 3.301323 3.226230 3.590435 4.617289 12 H 2.198519 1.088577 2.110035 3.506536 3.891991 13 H 1.093731 2.165563 2.795077 2.812453 2.939784 14 H 1.106030 2.131201 3.065890 3.618542 4.166521 15 H 1.095251 2.141047 3.406857 4.089408 4.225776 6 7 8 9 10 6 H 0.000000 7 H 1.767594 0.000000 8 H 2.450083 3.092904 0.000000 9 C 2.841022 2.974588 2.376973 0.000000 10 Cl 4.395488 4.669620 3.009746 1.803044 0.000000 11 Cl 3.840209 3.166031 3.903000 1.800206 2.921957 12 H 4.256379 3.880478 2.362117 3.094109 3.169740 13 H 3.866580 2.376793 3.821029 3.990448 5.181645 14 H 4.499714 3.164772 4.012530 3.381764 4.225460 15 H 5.129118 3.924130 4.201109 4.508426 5.114288 11 12 13 14 15 11 Cl 0.000000 12 H 3.816263 0.000000 13 H 3.760946 3.087046 0.000000 14 H 2.706445 2.699440 1.769896 0.000000 15 H 4.335478 2.435113 1.781346 1.767087 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 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 -2.031266 0.565580 -1.390045 2 6 0 -1.292980 -0.655444 -0.966663 3 6 0 -1.063816 -1.060994 0.332106 4 6 0 -1.851085 -0.574753 1.525026 5 1 0 -2.838520 -1.054356 1.545383 6 1 0 -1.327045 -0.825752 2.450232 7 1 0 -2.001113 0.508380 1.506774 8 1 0 -0.602005 -2.039091 0.448975 9 6 0 0.787126 -0.124966 0.686547 10 17 0 2.049660 -0.869743 -0.363349 11 17 0 0.707939 1.635155 0.317165 12 1 0 -0.779132 -1.204562 -1.753701 13 1 0 -2.827571 0.848297 -0.695627 14 1 0 -1.331548 1.420115 -1.448933 15 1 0 -2.460124 0.438433 -2.389790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9660851 1.1915141 1.0466723 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 423.3765762418 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 3.96D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000387 0.000780 0.001117 Ang= -0.16 deg. 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) = -1115.61158412 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0043 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 -0.000014742 0.000408291 0.000067575 2 6 0.004703557 -0.005587683 0.002624866 3 6 -0.000254969 -0.000233445 0.000069836 4 6 0.000243157 -0.000395102 -0.000021980 5 1 0.000054452 0.000022396 0.000133077 6 1 0.000030098 -0.000100194 -0.000040529 7 1 -0.000101275 0.000116741 -0.000077242 8 1 0.000225848 0.000268905 0.000066738 9 6 -0.005380326 0.005575515 -0.003034274 10 17 0.000103139 0.000005586 0.000100631 11 17 0.000380071 0.000072745 0.000139393 12 1 0.000061891 -0.000163048 0.000000861 13 1 0.000110400 -0.000116708 -0.000009316 14 1 -0.000197124 -0.000050553 -0.000037209 15 1 0.000035822 0.000176554 0.000017574 ------------------------------------------------------------------- Cartesian Forces: Max 0.005587683 RMS 0.001702948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007163640 RMS 0.001524487 Search for a saddle point. Step number 29 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02175 0.00112 0.00185 0.00839 0.01257 Eigenvalues --- 0.01578 0.02815 0.04658 0.04752 0.04798 Eigenvalues --- 0.05346 0.05934 0.06265 0.07108 0.09654 Eigenvalues --- 0.11217 0.11695 0.12517 0.12748 0.13815 Eigenvalues --- 0.13839 0.15309 0.15951 0.16997 0.19344 Eigenvalues --- 0.20046 0.22726 0.26502 0.30207 0.30622 Eigenvalues --- 0.33644 0.33827 0.34185 0.34399 0.34697 Eigenvalues --- 0.35109 0.35254 0.35829 0.40843 Eigenvectors required to have negative eigenvalues: R9 A14 D17 D18 D16 1 -0.86246 0.15823 0.13788 0.13649 0.13427 A15 D25 A23 D23 A12 1 0.12229 0.12084 0.11761 0.11292 -0.11212 RFO step: Lambda0=2.274916271D-03 Lambda=-2.05270261D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.067 Iteration 1 RMS(Cart)= 0.00313689 RMS(Int)= 0.00000869 Iteration 2 RMS(Cart)= 0.00001125 RMS(Int)= 0.00000516 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81259 -0.00004 0.00000 0.00047 0.00047 2.81307 R2 2.06685 0.00001 0.00000 -0.00006 -0.00006 2.06679 R3 2.09009 0.00002 0.00000 -0.00029 -0.00029 2.08980 R4 2.06972 0.00000 0.00000 0.00007 0.00007 2.06980 R5 2.60740 -0.00453 0.00000 -0.00224 -0.00224 2.60517 R6 2.05711 -0.00000 0.00000 -0.00001 -0.00001 2.05711 R7 2.85298 0.00004 0.00000 -0.00064 -0.00064 2.85234 R8 2.05590 0.00004 0.00000 -0.00010 -0.00010 2.05580 R9 3.97641 -0.00716 0.00000 0.01804 0.01804 3.99445 R10 2.07480 0.00000 0.00000 0.00008 0.00008 2.07487 R11 2.06459 0.00001 0.00000 0.00003 0.00003 2.06461 R12 2.06665 -0.00000 0.00000 -0.00003 -0.00003 2.06662 R13 3.40726 -0.00002 0.00000 -0.00014 -0.00014 3.40712 R14 3.40190 -0.00011 0.00000 -0.00035 -0.00035 3.40155 A1 1.97425 0.00001 0.00000 -0.00006 -0.00006 1.97419 A2 1.91258 0.00006 0.00000 0.00052 0.00052 1.91311 A3 1.93762 -0.00005 0.00000 -0.00040 -0.00040 1.93722 A4 1.86993 -0.00000 0.00000 0.00041 0.00041 1.87034 A5 1.90125 0.00000 0.00000 -0.00032 -0.00032 1.90093 A6 1.86378 -0.00002 0.00000 -0.00014 -0.00014 1.86364 A7 2.20344 0.00005 0.00000 0.00065 0.00065 2.20409 A8 2.02897 -0.00000 0.00000 -0.00030 -0.00031 2.02867 A9 2.04192 -0.00002 0.00000 0.00021 0.00021 2.04212 A10 2.16819 0.00150 0.00000 0.00215 0.00213 2.17032 A11 2.02180 0.00007 0.00000 0.00156 0.00153 2.02333 A12 1.74559 -0.00575 0.00000 -0.00640 -0.00639 1.73919 A13 2.01089 -0.00094 0.00000 0.00079 0.00077 2.01166 A14 1.75415 0.00339 0.00000 -0.00104 -0.00103 1.75312 A15 1.57923 0.00093 0.00000 -0.00299 -0.00299 1.57624 A16 1.92084 0.00002 0.00000 -0.00001 -0.00001 1.92084 A17 1.92306 -0.00001 0.00000 0.00012 0.00011 1.92317 A18 1.95771 -0.00001 0.00000 0.00022 0.00022 1.95793 A19 1.89160 -0.00001 0.00000 -0.00037 -0.00037 1.89122 A20 1.88553 -0.00001 0.00000 -0.00008 -0.00008 1.88545 A21 1.88333 0.00003 0.00000 0.00011 0.00011 1.88344 A22 1.91146 0.00020 0.00000 -0.00092 -0.00092 1.91053 A23 1.94086 0.00043 0.00000 -0.00030 -0.00030 1.94056 A24 1.89145 0.00008 0.00000 -0.00038 -0.00038 1.89107 D1 -0.54861 0.00025 0.00000 0.00743 0.00743 -0.54119 D2 2.74069 0.00006 0.00000 0.00278 0.00278 2.74347 D3 1.53651 0.00029 0.00000 0.00827 0.00827 1.54478 D4 -1.45737 0.00010 0.00000 0.00362 0.00362 -1.45375 D5 -2.69216 0.00028 0.00000 0.00818 0.00818 -2.68398 D6 0.59714 0.00009 0.00000 0.00354 0.00354 0.60068 D7 0.33049 -0.00051 0.00000 -0.00964 -0.00965 0.32084 D8 3.02564 0.00084 0.00000 0.00207 0.00207 3.02771 D9 -1.59156 -0.00098 0.00000 -0.00420 -0.00420 -1.59576 D10 -2.95978 -0.00032 0.00000 -0.00500 -0.00501 -2.96479 D11 -0.26463 0.00104 0.00000 0.00671 0.00671 -0.25792 D12 1.40135 -0.00079 0.00000 0.00044 0.00044 1.40179 D13 1.31511 0.00197 0.00000 0.01039 0.01039 1.32550 D14 -2.88307 0.00196 0.00000 0.01000 0.01000 -2.87308 D15 -0.78462 0.00198 0.00000 0.01035 0.01035 -0.77426 D16 -1.38253 0.00040 0.00000 -0.00143 -0.00143 -1.38396 D17 0.70248 0.00039 0.00000 -0.00182 -0.00182 0.70065 D18 2.80093 0.00041 0.00000 -0.00146 -0.00146 2.79947 D19 -3.05029 -0.00210 0.00000 0.00228 0.00228 -3.04801 D20 -0.96528 -0.00211 0.00000 0.00189 0.00189 -0.96340 D21 1.13317 -0.00209 0.00000 0.00224 0.00224 1.13542 D22 -1.16254 0.00022 0.00000 0.00163 0.00162 -1.16091 D23 0.92748 0.00072 0.00000 0.00037 0.00037 0.92785 D24 2.88914 -0.00051 0.00000 0.00206 0.00206 2.89120 D25 -1.30403 -0.00001 0.00000 0.00080 0.00080 -1.30323 D26 0.86845 -0.00008 0.00000 0.00199 0.00200 0.87045 D27 2.95847 0.00042 0.00000 0.00073 0.00074 2.95920 Item Value Threshold Converged? Maximum Force 0.007164 0.000015 NO RMS Force 0.001524 0.000010 NO Maximum Displacement 0.010939 0.000060 NO RMS Displacement 0.003141 0.000040 NO Predicted change in Energy= 1.412423D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017005 -0.032866 0.014627 2 6 0 0.043617 -0.038673 1.502988 3 6 0 1.148896 0.170144 2.300031 4 6 0 2.426635 0.822154 1.830425 5 1 0 2.287292 1.908198 1.748929 6 1 0 3.231759 0.631085 2.543814 7 1 0 2.746539 0.447749 0.853970 8 1 0 0.958461 0.238530 3.368930 9 6 0 1.800685 -1.827175 2.532220 10 17 0 0.580270 -2.750462 3.485542 11 17 0 2.002695 -2.635200 0.936486 12 1 0 -0.869816 -0.361587 1.999334 13 1 0 0.756727 0.641961 -0.425365 14 1 0 0.235526 -1.048479 -0.364507 15 1 0 -0.976541 0.237137 -0.359042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488610 0.000000 3 C 2.558410 1.378595 0.000000 4 C 3.136001 2.554802 1.509392 0.000000 5 H 3.453945 2.980750 2.149532 1.097975 0.000000 6 H 4.143943 3.419963 2.147141 1.092546 1.776198 7 H 2.895832 2.821988 2.172699 1.093610 1.773350 8 H 3.494474 2.096550 1.087882 2.205254 2.679176 9 C 3.569221 2.710230 2.113770 2.811275 3.847511 10 Cl 4.444081 3.401812 3.202923 4.348800 5.256697 11 Cl 3.400725 3.301646 3.233911 3.596129 4.624232 12 H 2.198539 1.088574 2.109112 3.506617 3.896403 13 H 1.093697 2.165718 2.793598 2.812410 2.945087 14 H 1.105876 2.131683 3.069046 3.621871 4.173523 15 H 1.095291 2.141015 3.404796 4.088718 4.229490 6 7 8 9 10 6 H 0.000000 7 H 1.767661 0.000000 8 H 2.450061 3.092898 0.000000 9 C 2.844494 2.981013 2.382553 0.000000 10 Cl 4.399103 4.674019 3.015079 1.802970 0.000000 11 Cl 3.842228 3.172489 3.907112 1.800022 2.921347 12 H 4.254971 3.878777 2.361892 3.092490 3.165169 13 H 3.865479 2.373556 3.821011 3.991715 5.180239 14 H 4.500742 3.166792 4.014670 3.383359 4.223562 15 H 5.127529 3.921361 4.200239 4.509297 5.111775 11 12 13 14 15 11 Cl 0.000000 12 H 3.814483 0.000000 13 H 3.761231 3.087380 0.000000 14 H 2.707979 2.698397 1.770012 0.000000 15 H 4.336422 2.435528 1.781150 1.766902 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 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 -2.026212 0.570784 -1.392788 2 6 0 -1.291740 -0.652125 -0.967343 3 6 0 -1.072726 -1.062185 0.330505 4 6 0 -1.858942 -0.572881 1.522439 5 1 0 -2.846930 -1.051384 1.544001 6 1 0 -1.335191 -0.822963 2.448074 7 1 0 -2.007877 0.510354 1.502355 8 1 0 -0.610501 -2.039848 0.448871 9 6 0 0.788366 -0.126133 0.688507 10 17 0 2.048586 -0.872996 -0.362559 11 17 0 0.712913 1.634026 0.319415 12 1 0 -0.775820 -1.201323 -1.752964 13 1 0 -2.822956 0.855918 -0.699916 14 1 0 -1.324529 1.423489 -1.451928 15 1 0 -2.454143 0.443499 -2.392956 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9647654 1.1901368 1.0454810 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 423.2102945483 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 3.94D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000369 0.000761 0.001126 Ang= -0.16 deg. 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) = -1115.61156993 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0043 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 -0.000017441 0.000394264 0.000066855 2 6 0.004411857 -0.005261413 0.002461111 3 6 -0.000261908 -0.000227051 0.000046999 4 6 0.000234609 -0.000377723 -0.000016643 5 1 0.000055830 0.000022338 0.000136224 6 1 0.000030379 -0.000103225 -0.000042676 7 1 -0.000101513 0.000118539 -0.000077219 8 1 0.000215203 0.000272196 0.000064034 9 6 -0.005049967 0.005246630 -0.002842954 10 17 0.000100313 0.000005323 0.000096418 11 17 0.000367162 0.000070794 0.000135201 12 1 0.000064008 -0.000168935 0.000000774 13 1 0.000111805 -0.000118524 -0.000009645 14 1 -0.000197262 -0.000051035 -0.000035168 15 1 0.000036924 0.000177821 0.000016689 ------------------------------------------------------------------- Cartesian Forces: Max 0.005261413 RMS 0.001600690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006729624 RMS 0.001429742 Search for a saddle point. Step number 30 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02152 0.00096 0.00185 0.00839 0.01258 Eigenvalues --- 0.01577 0.02813 0.04658 0.04751 0.04795 Eigenvalues --- 0.05346 0.05933 0.06256 0.07105 0.09650 Eigenvalues --- 0.11215 0.11691 0.12517 0.12748 0.13811 Eigenvalues --- 0.13837 0.15309 0.15950 0.16988 0.19343 Eigenvalues --- 0.20045 0.22717 0.26499 0.30207 0.30621 Eigenvalues --- 0.33643 0.33826 0.34185 0.34398 0.34697 Eigenvalues --- 0.35109 0.35254 0.35829 0.40831 Eigenvectors required to have negative eigenvalues: R9 A14 D17 D18 D16 1 -0.86198 0.15829 0.13960 0.13830 0.13601 A15 D25 A23 D23 A12 1 0.12197 0.12167 0.11817 0.11342 -0.11324 RFO step: Lambda0=2.060895108D-03 Lambda=-1.84975893D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.068 Iteration 1 RMS(Cart)= 0.00323173 RMS(Int)= 0.00000862 Iteration 2 RMS(Cart)= 0.00001115 RMS(Int)= 0.00000499 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81307 -0.00004 0.00000 0.00047 0.00047 2.81353 R2 2.06679 0.00001 0.00000 -0.00007 -0.00007 2.06672 R3 2.08980 0.00002 0.00000 -0.00029 -0.00029 2.08951 R4 2.06980 0.00000 0.00000 0.00008 0.00008 2.06988 R5 2.60517 -0.00422 0.00000 -0.00216 -0.00216 2.60301 R6 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R7 2.85234 0.00004 0.00000 -0.00062 -0.00062 2.85171 R8 2.05580 0.00004 0.00000 -0.00009 -0.00009 2.05571 R9 3.99445 -0.00673 0.00000 0.01809 0.01809 4.01254 R10 2.07487 0.00000 0.00000 0.00007 0.00007 2.07495 R11 2.06461 0.00001 0.00000 0.00003 0.00003 2.06464 R12 2.06662 -0.00000 0.00000 -0.00003 -0.00003 2.06659 R13 3.40712 -0.00002 0.00000 -0.00018 -0.00018 3.40694 R14 3.40155 -0.00011 0.00000 -0.00038 -0.00038 3.40117 A1 1.97419 0.00001 0.00000 -0.00005 -0.00005 1.97415 A2 1.91311 0.00006 0.00000 0.00052 0.00052 1.91363 A3 1.93722 -0.00005 0.00000 -0.00040 -0.00040 1.93682 A4 1.87034 -0.00000 0.00000 0.00041 0.00041 1.87075 A5 1.90093 0.00000 0.00000 -0.00032 -0.00032 1.90061 A6 1.86364 -0.00002 0.00000 -0.00015 -0.00015 1.86349 A7 2.20409 0.00005 0.00000 0.00066 0.00065 2.20474 A8 2.02867 -0.00000 0.00000 -0.00032 -0.00033 2.02834 A9 2.04212 -0.00002 0.00000 0.00020 0.00020 2.04232 A10 2.17032 0.00140 0.00000 0.00211 0.00209 2.17241 A11 2.02333 0.00005 0.00000 0.00149 0.00146 2.02479 A12 1.73919 -0.00539 0.00000 -0.00632 -0.00631 1.73288 A13 2.01166 -0.00088 0.00000 0.00070 0.00069 2.01235 A14 1.75312 0.00318 0.00000 -0.00102 -0.00101 1.75211 A15 1.57624 0.00088 0.00000 -0.00293 -0.00293 1.57332 A16 1.92084 0.00002 0.00000 0.00000 0.00000 1.92084 A17 1.92317 -0.00001 0.00000 0.00009 0.00009 1.92327 A18 1.95793 -0.00001 0.00000 0.00023 0.00023 1.95816 A19 1.89122 -0.00001 0.00000 -0.00038 -0.00038 1.89085 A20 1.88545 -0.00001 0.00000 -0.00007 -0.00007 1.88538 A21 1.88344 0.00003 0.00000 0.00010 0.00010 1.88354 A22 1.91053 0.00020 0.00000 -0.00087 -0.00087 1.90966 A23 1.94056 0.00041 0.00000 -0.00031 -0.00031 1.94025 A24 1.89107 0.00008 0.00000 -0.00036 -0.00036 1.89071 D1 -0.54119 0.00024 0.00000 0.00781 0.00781 -0.53337 D2 2.74347 0.00006 0.00000 0.00324 0.00324 2.74671 D3 1.54478 0.00029 0.00000 0.00867 0.00867 1.55345 D4 -1.45375 0.00010 0.00000 0.00410 0.00410 -1.44965 D5 -2.68398 0.00027 0.00000 0.00857 0.00857 -2.67541 D6 0.60068 0.00009 0.00000 0.00399 0.00399 0.60467 D7 0.32084 -0.00049 0.00000 -0.00947 -0.00948 0.31137 D8 3.02771 0.00079 0.00000 0.00209 0.00209 3.02980 D9 -1.59576 -0.00092 0.00000 -0.00409 -0.00409 -1.59985 D10 -2.96479 -0.00031 0.00000 -0.00491 -0.00491 -2.96970 D11 -0.25792 0.00097 0.00000 0.00665 0.00666 -0.25126 D12 1.40179 -0.00074 0.00000 0.00048 0.00048 1.40227 D13 1.32550 0.00186 0.00000 0.01066 0.01066 1.33616 D14 -2.87308 0.00185 0.00000 0.01026 0.01026 -2.86282 D15 -0.77426 0.00187 0.00000 0.01060 0.01060 -0.76366 D16 -1.38396 0.00039 0.00000 -0.00100 -0.00100 -1.38496 D17 0.70065 0.00038 0.00000 -0.00141 -0.00141 0.69925 D18 2.79947 0.00039 0.00000 -0.00106 -0.00106 2.79841 D19 -3.04801 -0.00196 0.00000 0.00265 0.00265 -3.04536 D20 -0.96340 -0.00197 0.00000 0.00224 0.00224 -0.96116 D21 1.13542 -0.00196 0.00000 0.00259 0.00259 1.13800 D22 -1.16091 0.00020 0.00000 0.00160 0.00160 -1.15931 D23 0.92785 0.00068 0.00000 0.00039 0.00039 0.92824 D24 2.89120 -0.00048 0.00000 0.00199 0.00199 2.89319 D25 -1.30323 0.00000 0.00000 0.00079 0.00079 -1.30244 D26 0.87045 -0.00007 0.00000 0.00198 0.00199 0.87243 D27 2.95920 0.00041 0.00000 0.00077 0.00078 2.95998 Item Value Threshold Converged? Maximum Force 0.006730 0.000015 NO RMS Force 0.001430 0.000010 NO Maximum Displacement 0.010906 0.000060 NO RMS Displacement 0.003236 0.000040 NO Predicted change in Energy= 1.365257D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017493 -0.034358 0.014822 2 6 0 0.044946 -0.039815 1.503415 3 6 0 1.147865 0.175915 2.299913 4 6 0 2.426677 0.825088 1.830357 5 1 0 2.290405 1.911750 1.751407 6 1 0 3.232040 0.630500 2.542548 7 1 0 2.744586 0.452019 0.852758 8 1 0 0.958717 0.241275 3.369181 9 6 0 1.800387 -1.831238 2.532584 10 17 0 0.576717 -2.752852 3.483169 11 17 0 2.002214 -2.638195 0.936513 12 1 0 -0.867762 -0.364377 2.000017 13 1 0 0.757888 0.639323 -0.425705 14 1 0 0.233446 -1.050230 -0.364642 15 1 0 -0.975870 0.237713 -0.357956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488857 0.000000 3 C 2.558045 1.377453 0.000000 4 C 3.136715 2.554914 1.509062 0.000000 5 H 3.459652 2.985329 2.149274 1.098015 0.000000 6 H 4.143036 3.418580 2.146930 1.092562 1.776002 7 H 2.894086 2.820161 2.172558 1.093593 1.773321 8 H 3.494797 2.096442 1.087834 2.205385 2.679752 9 C 3.570240 2.711081 2.123343 2.818055 3.854908 10 Cl 4.442114 3.400408 3.209982 4.353826 5.262532 11 Cl 3.401263 3.302098 3.241603 3.601869 4.631318 12 H 2.198543 1.088573 2.108223 3.506699 3.900844 13 H 1.093661 2.165876 2.792100 2.812326 2.950847 14 H 1.105723 2.132160 3.072368 3.625617 4.181157 15 H 1.095334 2.140979 3.402695 4.087914 4.233245 6 7 8 9 10 6 H 0.000000 7 H 1.767727 0.000000 8 H 2.450065 3.092916 0.000000 9 C 2.847786 2.987740 2.388224 0.000000 10 Cl 4.402566 4.678666 3.020549 1.802874 0.000000 11 Cl 3.843981 3.179238 3.911279 1.799822 2.920727 12 H 4.253528 3.877082 2.361663 3.091008 3.160866 13 H 3.864199 2.369920 3.820986 3.992737 5.178704 14 H 4.502019 3.169328 4.016894 3.385144 4.221660 15 H 5.125789 3.918360 4.199308 4.510364 5.109623 11 12 13 14 15 11 Cl 0.000000 12 H 3.812880 0.000000 13 H 3.761131 3.087763 0.000000 14 H 2.709829 2.697159 1.770129 0.000000 15 H 4.337681 2.436029 1.780953 1.766716 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 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 -2.021219 0.576007 -1.395494 2 6 0 -1.290669 -0.648830 -0.967983 3 6 0 -1.081675 -1.063291 0.328905 4 6 0 -1.866767 -0.570954 1.519914 5 1 0 -2.855176 -1.048609 1.542930 6 1 0 -1.343066 -0.819861 2.445913 7 1 0 -2.014889 0.512338 1.497884 8 1 0 -0.619134 -2.040570 0.448763 9 6 0 0.789647 -0.127312 0.690409 10 17 0 2.047532 -0.876271 -0.361798 11 17 0 0.717954 1.632867 0.321646 12 1 0 -0.772791 -1.198191 -1.752200 13 1 0 -2.818019 0.863943 -0.703905 14 1 0 -1.317395 1.426690 -1.455436 15 1 0 -2.448696 0.448405 -2.395863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9634553 1.1886990 1.0442495 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 423.0402037797 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 3.92D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000359 0.000742 0.001135 Ang= -0.16 deg. 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) = -1115.61155623 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0043 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 -0.000020087 0.000379286 0.000066080 2 6 0.004132929 -0.004944447 0.002304734 3 6 -0.000268139 -0.000220084 0.000024738 4 6 0.000225494 -0.000360155 -0.000011579 5 1 0.000056987 0.000022069 0.000139112 6 1 0.000030588 -0.000105999 -0.000044765 7 1 -0.000101473 0.000120090 -0.000076934 8 1 0.000203817 0.000274566 0.000061001 9 6 -0.004730413 0.004927581 -0.002658550 10 17 0.000097082 0.000005029 0.000092100 11 17 0.000353303 0.000068600 0.000130573 12 1 0.000065945 -0.000174044 0.000000738 13 1 0.000112818 -0.000119883 -0.000009979 14 1 -0.000196817 -0.000051154 -0.000033046 15 1 0.000037967 0.000178545 0.000015778 ------------------------------------------------------------------- Cartesian Forces: Max 0.004944447 RMS 0.001501905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006309883 RMS 0.001338581 Search for a saddle point. Step number 31 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02132 0.00080 0.00185 0.00838 0.01258 Eigenvalues --- 0.01578 0.02813 0.04658 0.04751 0.04793 Eigenvalues --- 0.05346 0.05933 0.06247 0.07101 0.09647 Eigenvalues --- 0.11213 0.11687 0.12517 0.12747 0.13807 Eigenvalues --- 0.13835 0.15308 0.15948 0.16979 0.19342 Eigenvalues --- 0.20045 0.22708 0.26496 0.30206 0.30620 Eigenvalues --- 0.33642 0.33826 0.34185 0.34398 0.34697 Eigenvalues --- 0.35109 0.35253 0.35829 0.40821 Eigenvectors required to have negative eigenvalues: R9 A14 D17 D18 D16 1 -0.86125 0.15843 0.14151 0.14028 0.13796 D25 A15 A23 A12 D23 1 0.12246 0.12166 0.11875 -0.11449 0.11392 RFO step: Lambda0=1.857053815D-03 Lambda=-1.66015425D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.070 Iteration 1 RMS(Cart)= 0.00335886 RMS(Int)= 0.00000864 Iteration 2 RMS(Cart)= 0.00001113 RMS(Int)= 0.00000483 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81353 -0.00004 0.00000 0.00046 0.00046 2.81399 R2 2.06672 0.00001 0.00000 -0.00007 -0.00007 2.06664 R3 2.08951 0.00002 0.00000 -0.00029 -0.00029 2.08923 R4 2.06988 0.00000 0.00000 0.00009 0.00009 2.06997 R5 2.60301 -0.00392 0.00000 -0.00208 -0.00208 2.60093 R6 2.05710 -0.00000 0.00000 0.00000 0.00000 2.05711 R7 2.85171 0.00004 0.00000 -0.00061 -0.00061 2.85111 R8 2.05571 0.00004 0.00000 -0.00008 -0.00008 2.05563 R9 4.01254 -0.00631 0.00000 0.01814 0.01814 4.03068 R10 2.07495 0.00000 0.00000 0.00007 0.00007 2.07502 R11 2.06464 0.00001 0.00000 0.00004 0.00004 2.06468 R12 2.06659 -0.00000 0.00000 -0.00003 -0.00003 2.06656 R13 3.40694 -0.00002 0.00000 -0.00022 -0.00022 3.40672 R14 3.40117 -0.00011 0.00000 -0.00041 -0.00041 3.40076 A1 1.97415 0.00001 0.00000 -0.00003 -0.00003 1.97412 A2 1.91363 0.00006 0.00000 0.00052 0.00052 1.91414 A3 1.93682 -0.00005 0.00000 -0.00041 -0.00041 1.93641 A4 1.87075 -0.00000 0.00000 0.00042 0.00042 1.87117 A5 1.90061 0.00000 0.00000 -0.00032 -0.00032 1.90029 A6 1.86349 -0.00002 0.00000 -0.00016 -0.00016 1.86334 A7 2.20474 0.00005 0.00000 0.00066 0.00066 2.20540 A8 2.02834 -0.00000 0.00000 -0.00035 -0.00035 2.02799 A9 2.04232 -0.00002 0.00000 0.00019 0.00019 2.04251 A10 2.17241 0.00131 0.00000 0.00208 0.00206 2.17447 A11 2.02479 0.00003 0.00000 0.00142 0.00140 2.02619 A12 1.73288 -0.00505 0.00000 -0.00623 -0.00623 1.72665 A13 2.01235 -0.00082 0.00000 0.00062 0.00060 2.01296 A14 1.75211 0.00298 0.00000 -0.00100 -0.00099 1.75111 A15 1.57332 0.00082 0.00000 -0.00286 -0.00286 1.57046 A16 1.92084 0.00002 0.00000 0.00001 0.00001 1.92085 A17 1.92327 -0.00001 0.00000 0.00006 0.00006 1.92333 A18 1.95816 -0.00001 0.00000 0.00025 0.00025 1.95841 A19 1.89085 -0.00001 0.00000 -0.00038 -0.00038 1.89047 A20 1.88538 -0.00001 0.00000 -0.00007 -0.00007 1.88531 A21 1.88354 0.00003 0.00000 0.00010 0.00010 1.88364 A22 1.90966 0.00019 0.00000 -0.00083 -0.00083 1.90883 A23 1.94025 0.00039 0.00000 -0.00031 -0.00031 1.93994 A24 1.89071 0.00008 0.00000 -0.00034 -0.00034 1.89037 D1 -0.53337 0.00024 0.00000 0.00824 0.00824 -0.52513 D2 2.74671 0.00007 0.00000 0.00375 0.00375 2.75046 D3 1.55345 0.00028 0.00000 0.00911 0.00911 1.56256 D4 -1.44965 0.00011 0.00000 0.00462 0.00462 -1.44503 D5 -2.67541 0.00027 0.00000 0.00899 0.00899 -2.66642 D6 0.60467 0.00010 0.00000 0.00450 0.00450 0.60917 D7 0.31137 -0.00047 0.00000 -0.00928 -0.00929 0.30208 D8 3.02980 0.00074 0.00000 0.00211 0.00211 3.03192 D9 -1.59985 -0.00087 0.00000 -0.00397 -0.00397 -1.60382 D10 -2.96970 -0.00029 0.00000 -0.00480 -0.00480 -2.97450 D11 -0.25126 0.00091 0.00000 0.00659 0.00660 -0.24466 D12 1.40227 -0.00069 0.00000 0.00051 0.00051 1.40278 D13 1.33616 0.00175 0.00000 0.01097 0.01098 1.34714 D14 -2.86282 0.00174 0.00000 0.01055 0.01055 -2.85227 D15 -0.76366 0.00175 0.00000 0.01089 0.01089 -0.75277 D16 -1.38496 0.00038 0.00000 -0.00052 -0.00052 -1.38547 D17 0.69925 0.00036 0.00000 -0.00094 -0.00094 0.69831 D18 2.79841 0.00038 0.00000 -0.00060 -0.00060 2.79780 D19 -3.04536 -0.00183 0.00000 0.00306 0.00306 -3.04230 D20 -0.96116 -0.00184 0.00000 0.00263 0.00263 -0.95852 D21 1.13800 -0.00183 0.00000 0.00297 0.00297 1.14097 D22 -1.15931 0.00018 0.00000 0.00157 0.00157 -1.15775 D23 0.92824 0.00064 0.00000 0.00042 0.00041 0.92865 D24 2.89319 -0.00046 0.00000 0.00192 0.00191 2.89510 D25 -1.30244 0.00001 0.00000 0.00077 0.00076 -1.30168 D26 0.87243 -0.00006 0.00000 0.00196 0.00197 0.87440 D27 2.95998 0.00040 0.00000 0.00081 0.00082 2.96080 Item Value Threshold Converged? Maximum Force 0.006310 0.000015 NO RMS Force 0.001339 0.000010 NO Maximum Displacement 0.010874 0.000060 NO RMS Displacement 0.003363 0.000040 NO Predicted change in Energy= 1.293791D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017965 -0.035931 0.014974 2 6 0 0.046255 -0.040916 1.503795 3 6 0 1.146817 0.181669 2.299762 4 6 0 2.426684 0.828096 1.830324 5 1 0 2.293552 1.915395 1.754313 6 1 0 3.232328 0.629693 2.541175 7 1 0 2.742496 0.456686 0.851433 8 1 0 0.958918 0.244091 3.369383 9 6 0 1.800145 -1.835314 2.532967 10 17 0 0.573339 -2.755330 3.480833 11 17 0 2.001885 -2.641197 0.936585 12 1 0 -0.865743 -0.367080 2.000654 13 1 0 0.759373 0.636171 -0.426163 14 1 0 0.230808 -1.052206 -0.364720 15 1 0 -0.975073 0.238691 -0.356935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489099 0.000000 3 C 2.557717 1.376352 0.000000 4 C 3.137509 2.555043 1.508741 0.000000 5 H 3.465728 2.990026 2.149028 1.098053 0.000000 6 H 4.142086 3.417153 2.146709 1.092582 1.775804 7 H 2.892301 2.818315 2.172437 1.093576 1.773295 8 H 3.495120 2.096330 1.087792 2.205472 2.680104 9 C 3.571307 2.712045 2.132943 2.824892 3.862328 10 Cl 4.440243 3.399197 3.217106 4.358901 5.268366 11 Cl 3.401870 3.302677 3.249302 3.607661 4.638564 12 H 2.198529 1.088574 2.107366 3.506785 3.905320 13 H 1.093621 2.166039 2.790583 2.812205 2.957127 14 H 1.105570 2.132632 3.075872 3.629825 4.189496 15 H 1.095381 2.140937 3.400546 4.086986 4.237053 6 7 8 9 10 6 H 0.000000 7 H 1.767793 0.000000 8 H 2.450105 3.092963 0.000000 9 C 2.850873 2.994803 2.393989 0.000000 10 Cl 4.405855 4.683592 3.026156 1.802757 0.000000 11 Cl 3.845441 3.186319 3.915504 1.799605 2.920097 12 H 4.252047 3.875395 2.361427 3.089665 3.156838 13 H 3.862725 2.365850 3.820957 3.993482 5.177017 14 H 4.503569 3.172438 4.019211 3.387132 4.219744 15 H 5.123880 3.915099 4.198309 4.511637 5.107857 11 12 13 14 15 11 Cl 0.000000 12 H 3.811449 0.000000 13 H 3.760593 3.088196 0.000000 14 H 2.712011 2.695704 1.770247 0.000000 15 H 4.339266 2.436624 1.780755 1.766529 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 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 -2.016279 0.581281 -1.398154 2 6 0 -1.289768 -0.645536 -0.968600 3 6 0 -1.090661 -1.064319 0.327287 4 6 0 -1.874561 -0.569012 1.517443 5 1 0 -2.863241 -1.046108 1.542174 6 1 0 -1.350646 -0.816473 2.443732 7 1 0 -2.022192 0.514286 1.493364 8 1 0 -0.627907 -2.041269 0.448604 9 6 0 0.790967 -0.128518 0.692251 10 17 0 2.046501 -0.879558 -0.361080 11 17 0 0.723058 1.631674 0.323887 12 1 0 -0.770049 -1.195128 -1.751436 13 1 0 -2.812719 0.872423 -0.707556 14 1 0 -1.310124 1.429733 -1.459478 15 1 0 -2.443817 0.453193 -2.398486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9621519 1.1872012 1.0429790 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 422.8662909763 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 3.91D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.000360 0.000724 0.001143 Ang= -0.16 deg. 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) = -1115.61154326 A.U. after 9 cycles NFock= 9 Conv=0.86D-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 -0.000022689 0.000363472 0.000065222 2 6 0.003866792 -0.004637236 0.002155678 3 6 -0.000273929 -0.000212410 0.000003092 4 6 0.000215998 -0.000342669 -0.000006862 5 1 0.000057874 0.000021587 0.000141708 6 1 0.000030706 -0.000108475 -0.000046764 7 1 -0.000101178 0.000121377 -0.000076379 8 1 0.000191825 0.000275894 0.000057681 9 6 -0.004421688 0.004618716 -0.002481081 10 17 0.000093416 0.000004713 0.000087697 11 17 0.000338578 0.000066160 0.000125504 12 1 0.000067697 -0.000178275 0.000000780 13 1 0.000113424 -0.000120730 -0.000010307 14 1 -0.000195775 -0.000050839 -0.000030828 15 1 0.000038949 0.000178715 0.000014861 ------------------------------------------------------------------- Cartesian Forces: Max 0.004637236 RMS 0.001406653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005904697 RMS 0.001251015 Search for a saddle point. Step number 32 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02118 0.00065 0.00185 0.00838 0.01258 Eigenvalues --- 0.01579 0.02813 0.04657 0.04751 0.04790 Eigenvalues --- 0.05346 0.05932 0.06238 0.07098 0.09642 Eigenvalues --- 0.11211 0.11682 0.12516 0.12747 0.13801 Eigenvalues --- 0.13834 0.15306 0.15947 0.16971 0.19342 Eigenvalues --- 0.20045 0.22699 0.26494 0.30206 0.30619 Eigenvalues --- 0.33641 0.33825 0.34185 0.34398 0.34697 Eigenvalues --- 0.35109 0.35253 0.35829 0.40813 Eigenvectors required to have negative eigenvalues: R9 A14 D17 D18 D16 1 -0.86025 0.15869 0.14354 0.14235 0.14004 D25 A15 A23 A12 D23 1 0.12320 0.12140 0.11934 -0.11596 0.11444 RFO step: Lambda0=1.663260793D-03 Lambda=-1.48404063D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.071 Iteration 1 RMS(Cart)= 0.00352446 RMS(Int)= 0.00000881 Iteration 2 RMS(Cart)= 0.00001126 RMS(Int)= 0.00000465 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81399 -0.00004 0.00000 0.00045 0.00045 2.81444 R2 2.06664 0.00001 0.00000 -0.00008 -0.00008 2.06656 R3 2.08923 0.00002 0.00000 -0.00029 -0.00029 2.08894 R4 2.06997 0.00000 0.00000 0.00010 0.00010 2.07007 R5 2.60093 -0.00364 0.00000 -0.00201 -0.00201 2.59892 R6 2.05711 -0.00000 0.00000 0.00001 0.00001 2.05711 R7 2.85111 0.00004 0.00000 -0.00059 -0.00059 2.85052 R8 2.05563 0.00004 0.00000 -0.00007 -0.00007 2.05556 R9 4.03068 -0.00590 0.00000 0.01819 0.01819 4.04886 R10 2.07502 0.00000 0.00000 0.00007 0.00007 2.07509 R11 2.06468 0.00001 0.00000 0.00004 0.00004 2.06472 R12 2.06656 -0.00000 0.00000 -0.00003 -0.00003 2.06652 R13 3.40672 -0.00002 0.00000 -0.00026 -0.00026 3.40646 R14 3.40076 -0.00010 0.00000 -0.00044 -0.00044 3.40032 A1 1.97412 0.00001 0.00000 -0.00001 -0.00001 1.97410 A2 1.91414 0.00005 0.00000 0.00051 0.00051 1.91465 A3 1.93641 -0.00004 0.00000 -0.00042 -0.00042 1.93599 A4 1.87117 -0.00000 0.00000 0.00043 0.00043 1.87160 A5 1.90029 0.00000 0.00000 -0.00032 -0.00032 1.89997 A6 1.86334 -0.00001 0.00000 -0.00016 -0.00016 1.86317 A7 2.20540 0.00004 0.00000 0.00067 0.00067 2.20607 A8 2.02799 -0.00000 0.00000 -0.00037 -0.00038 2.02761 A9 2.04251 -0.00002 0.00000 0.00018 0.00018 2.04269 A10 2.17447 0.00122 0.00000 0.00205 0.00203 2.17650 A11 2.02619 0.00002 0.00000 0.00135 0.00133 2.02751 A12 1.72665 -0.00471 0.00000 -0.00615 -0.00614 1.72051 A13 2.01296 -0.00076 0.00000 0.00053 0.00052 2.01347 A14 1.75111 0.00279 0.00000 -0.00097 -0.00097 1.75015 A15 1.57046 0.00077 0.00000 -0.00278 -0.00278 1.56768 A16 1.92085 0.00002 0.00000 0.00002 0.00002 1.92086 A17 1.92333 -0.00001 0.00000 0.00004 0.00004 1.92337 A18 1.95841 -0.00001 0.00000 0.00027 0.00027 1.95868 A19 1.89047 -0.00001 0.00000 -0.00039 -0.00039 1.89008 A20 1.88531 -0.00001 0.00000 -0.00006 -0.00006 1.88525 A21 1.88364 0.00003 0.00000 0.00010 0.00010 1.88374 A22 1.90883 0.00018 0.00000 -0.00078 -0.00078 1.90806 A23 1.93994 0.00037 0.00000 -0.00032 -0.00032 1.93962 A24 1.89037 0.00008 0.00000 -0.00032 -0.00032 1.89005 D1 -0.52513 0.00024 0.00000 0.00871 0.00871 -0.51642 D2 2.75046 0.00007 0.00000 0.00432 0.00432 2.75478 D3 1.56256 0.00028 0.00000 0.00960 0.00960 1.57216 D4 -1.44503 0.00011 0.00000 0.00520 0.00520 -1.43983 D5 -2.66642 0.00027 0.00000 0.00946 0.00946 -2.65696 D6 0.60917 0.00010 0.00000 0.00507 0.00507 0.61424 D7 0.30208 -0.00044 0.00000 -0.00908 -0.00909 0.29299 D8 3.03192 0.00069 0.00000 0.00213 0.00213 3.03405 D9 -1.60382 -0.00081 0.00000 -0.00384 -0.00384 -1.60767 D10 -2.97450 -0.00027 0.00000 -0.00469 -0.00469 -2.97919 D11 -0.24466 0.00085 0.00000 0.00652 0.00653 -0.23814 D12 1.40278 -0.00064 0.00000 0.00055 0.00055 1.40333 D13 1.34714 0.00164 0.00000 0.01133 0.01134 1.35847 D14 -2.85227 0.00163 0.00000 0.01089 0.01089 -2.84138 D15 -0.75277 0.00165 0.00000 0.01122 0.01122 -0.74155 D16 -1.38547 0.00036 0.00000 0.00003 0.00003 -1.38544 D17 0.69831 0.00035 0.00000 -0.00041 -0.00041 0.69789 D18 2.79780 0.00037 0.00000 -0.00009 -0.00009 2.79772 D19 -3.04230 -0.00171 0.00000 0.00353 0.00352 -3.03878 D20 -0.95852 -0.00172 0.00000 0.00308 0.00308 -0.95544 D21 1.14097 -0.00170 0.00000 0.00341 0.00341 1.14438 D22 -1.15775 0.00016 0.00000 0.00153 0.00153 -1.15622 D23 0.92865 0.00061 0.00000 0.00043 0.00043 0.92909 D24 2.89510 -0.00043 0.00000 0.00183 0.00183 2.89693 D25 -1.30168 0.00001 0.00000 0.00073 0.00073 -1.30095 D26 0.87440 -0.00005 0.00000 0.00194 0.00194 0.87634 D27 2.96080 0.00039 0.00000 0.00084 0.00084 2.96164 Item Value Threshold Converged? Maximum Force 0.005905 0.000015 NO RMS Force 0.001251 0.000010 NO Maximum Displacement 0.010843 0.000060 NO RMS Displacement 0.003528 0.000040 NO Predicted change in Energy= 1.194960D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018420 -0.037597 0.015078 2 6 0 0.047545 -0.041978 1.504124 3 6 0 1.145754 0.187407 2.299574 4 6 0 2.426657 0.831188 1.830331 5 1 0 2.296742 1.919145 1.757706 6 1 0 3.232628 0.628633 2.539674 7 1 0 2.740252 0.461808 0.849981 8 1 0 0.959057 0.246985 3.369531 9 6 0 1.799964 -1.839398 2.533365 10 17 0 0.570143 -2.757891 3.478537 11 17 0 2.001710 -2.644203 0.936704 12 1 0 -0.863757 -0.369699 2.001242 13 1 0 0.761213 0.632447 -0.426752 14 1 0 0.227556 -1.054433 -0.364734 15 1 0 -0.974135 0.240102 -0.355984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489337 0.000000 3 C 2.557426 1.375290 0.000000 4 C 3.138397 2.555192 1.508428 0.000000 5 H 3.472224 2.994861 2.148793 1.098091 0.000000 6 H 4.141084 3.415675 2.146478 1.092604 1.775606 7 H 2.890473 2.816447 2.172335 1.093558 1.773273 8 H 3.495445 2.096211 1.087756 2.205511 2.680205 9 C 3.572415 2.713122 2.142566 2.831789 3.869765 10 Cl 4.438462 3.398177 3.224293 4.364025 5.274189 11 Cl 3.402532 3.303378 3.257007 3.613515 4.645991 12 H 2.198494 1.088576 2.106538 3.506874 3.909843 13 H 1.093579 2.166207 2.789047 2.812050 2.964000 14 H 1.105418 2.133096 3.079576 3.634545 4.198624 15 H 1.095432 2.140888 3.398337 4.085920 4.240932 6 7 8 9 10 6 H 0.000000 7 H 1.767859 0.000000 8 H 2.450192 3.093046 0.000000 9 C 2.853724 3.002244 2.399853 0.000000 10 Cl 4.408949 4.688831 3.031900 1.802620 0.000000 11 Cl 3.846574 3.193786 3.919789 1.799372 2.919456 12 H 4.250523 3.873717 2.361179 3.088459 3.153083 13 H 3.861034 2.361305 3.820927 3.993909 5.175151 14 H 4.505413 3.176186 4.021631 3.389338 4.217804 15 H 5.121781 3.911544 4.197231 4.513124 5.106498 11 12 13 14 15 11 Cl 0.000000 12 H 3.810185 0.000000 13 H 3.759559 3.088686 0.000000 14 H 2.714541 2.694006 1.770367 0.000000 15 H 4.341188 2.437326 1.780555 1.766341 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 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 -2.011381 0.586645 -1.400761 2 6 0 -1.289036 -0.642218 -0.969208 3 6 0 -1.099684 -1.065272 0.325626 4 6 0 -1.882327 -0.567099 1.515016 5 1 0 -2.871104 -1.043974 1.541738 6 1 0 -1.357909 -0.812825 2.441508 7 1 0 -2.029844 0.516146 1.488793 8 1 0 -0.636821 -2.041955 0.448343 9 6 0 0.792323 -0.129763 0.694032 10 17 0 2.045492 -0.882851 -0.360418 11 17 0 0.728223 1.630438 0.326171 12 1 0 -0.767588 -1.192090 -1.750701 13 1 0 -2.807010 0.881413 -0.710832 14 1 0 -1.302691 1.432635 -1.464079 15 1 0 -2.439541 0.457912 -2.400799 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9608516 1.1856447 1.0416711 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 422.6885868059 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 3.89D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000371 0.000706 0.001150 Ang= -0.16 deg. 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) = -1115.61153128 A.U. after 9 cycles NFock= 9 Conv=0.88D-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 -0.000025250 0.000346990 0.000064205 2 6 0.003613670 -0.004340096 0.002014052 3 6 -0.000279571 -0.000203770 -0.000017961 4 6 0.000206065 -0.000325603 -0.000002482 5 1 0.000058469 0.000020858 0.000143967 6 1 0.000030741 -0.000110588 -0.000048650 7 1 -0.000100613 0.000122387 -0.000075568 8 1 0.000179377 0.000276029 0.000054037 9 6 -0.004123826 0.004320310 -0.002310533 10 17 0.000089323 0.000004373 0.000083235 11 17 0.000323103 0.000063451 0.000119984 12 1 0.000069183 -0.000181546 0.000000908 13 1 0.000113588 -0.000121026 -0.000010615 14 1 -0.000194097 -0.000050074 -0.000028516 15 1 0.000039840 0.000178305 0.000013941 ------------------------------------------------------------------- Cartesian Forces: Max 0.004340096 RMS 0.001314996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005514218 RMS 0.001167043 Search for a saddle point. Step number 33 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02110 0.00051 0.00185 0.00839 0.01258 Eigenvalues --- 0.01580 0.02815 0.04657 0.04750 0.04788 Eigenvalues --- 0.05346 0.05932 0.06229 0.07094 0.09638 Eigenvalues --- 0.11209 0.11677 0.12516 0.12746 0.13795 Eigenvalues --- 0.13833 0.15305 0.15945 0.16962 0.19341 Eigenvalues --- 0.20045 0.22690 0.26491 0.30205 0.30617 Eigenvalues --- 0.33640 0.33825 0.34184 0.34398 0.34696 Eigenvalues --- 0.35108 0.35252 0.35829 0.40806 Eigenvectors required to have negative eigenvalues: R9 A14 D17 D18 D16 1 -0.85902 0.15903 0.14566 0.14448 0.14223 D25 A15 A23 A12 D23 1 0.12384 0.12119 0.11989 -0.11751 0.11493 RFO step: Lambda0=1.479157375D-03 Lambda=-1.32141878D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.073 Iteration 1 RMS(Cart)= 0.00373407 RMS(Int)= 0.00000922 Iteration 2 RMS(Cart)= 0.00001162 RMS(Int)= 0.00000448 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81444 -0.00004 0.00000 0.00044 0.00044 2.81488 R2 2.06656 0.00001 0.00000 -0.00009 -0.00009 2.06648 R3 2.08894 0.00002 0.00000 -0.00029 -0.00029 2.08865 R4 2.07007 0.00000 0.00000 0.00011 0.00011 2.07017 R5 2.59892 -0.00338 0.00000 -0.00193 -0.00193 2.59699 R6 2.05711 -0.00000 0.00000 0.00001 0.00001 2.05712 R7 2.85052 0.00004 0.00000 -0.00058 -0.00058 2.84994 R8 2.05556 0.00004 0.00000 -0.00006 -0.00006 2.05550 R9 4.04886 -0.00551 0.00000 0.01822 0.01822 4.06708 R10 2.07509 0.00000 0.00000 0.00007 0.00007 2.07516 R11 2.06472 0.00001 0.00000 0.00005 0.00005 2.06477 R12 2.06652 -0.00000 0.00000 -0.00004 -0.00004 2.06649 R13 3.40646 -0.00002 0.00000 -0.00030 -0.00030 3.40616 R14 3.40032 -0.00010 0.00000 -0.00047 -0.00047 3.39985 A1 1.97410 0.00001 0.00000 0.00001 0.00001 1.97411 A2 1.91465 0.00005 0.00000 0.00050 0.00050 1.91515 A3 1.93599 -0.00004 0.00000 -0.00043 -0.00043 1.93557 A4 1.87160 -0.00000 0.00000 0.00043 0.00043 1.87203 A5 1.89997 -0.00000 0.00000 -0.00033 -0.00033 1.89964 A6 1.86317 -0.00001 0.00000 -0.00017 -0.00017 1.86300 A7 2.20607 0.00004 0.00000 0.00069 0.00069 2.20676 A8 2.02761 -0.00000 0.00000 -0.00041 -0.00041 2.02721 A9 2.04269 -0.00002 0.00000 0.00017 0.00016 2.04285 A10 2.17650 0.00113 0.00000 0.00203 0.00201 2.17851 A11 2.02751 0.00000 0.00000 0.00128 0.00125 2.02877 A12 1.72051 -0.00439 0.00000 -0.00607 -0.00606 1.71445 A13 2.01347 -0.00071 0.00000 0.00044 0.00043 2.01390 A14 1.75015 0.00261 0.00000 -0.00094 -0.00094 1.74921 A15 1.56768 0.00072 0.00000 -0.00270 -0.00269 1.56499 A16 1.92086 0.00002 0.00000 0.00002 0.00002 1.92088 A17 1.92337 -0.00001 0.00000 0.00001 0.00001 1.92338 A18 1.95868 -0.00001 0.00000 0.00029 0.00029 1.95897 A19 1.89008 -0.00001 0.00000 -0.00039 -0.00039 1.88969 A20 1.88525 -0.00001 0.00000 -0.00005 -0.00005 1.88520 A21 1.88374 0.00002 0.00000 0.00010 0.00010 1.88383 A22 1.90806 0.00018 0.00000 -0.00073 -0.00073 1.90733 A23 1.93962 0.00035 0.00000 -0.00033 -0.00033 1.93929 A24 1.89005 0.00007 0.00000 -0.00030 -0.00030 1.88974 D1 -0.51642 0.00024 0.00000 0.00924 0.00924 -0.50718 D2 2.75478 0.00008 0.00000 0.00494 0.00494 2.75972 D3 1.57216 0.00027 0.00000 0.01015 0.01015 1.58230 D4 -1.43983 0.00011 0.00000 0.00584 0.00584 -1.43398 D5 -2.65696 0.00026 0.00000 0.00999 0.00999 -2.64697 D6 0.61424 0.00010 0.00000 0.00569 0.00569 0.61993 D7 0.29299 -0.00042 0.00000 -0.00886 -0.00887 0.28412 D8 3.03405 0.00064 0.00000 0.00215 0.00216 3.03621 D9 -1.60767 -0.00076 0.00000 -0.00371 -0.00371 -1.61138 D10 -2.97919 -0.00026 0.00000 -0.00457 -0.00457 -2.98376 D11 -0.23814 0.00080 0.00000 0.00645 0.00645 -0.23168 D12 1.40333 -0.00060 0.00000 0.00059 0.00059 1.40392 D13 1.35847 0.00154 0.00000 0.01175 0.01175 1.37022 D14 -2.84138 0.00153 0.00000 0.01129 0.01129 -2.83009 D15 -0.74155 0.00154 0.00000 0.01161 0.01161 -0.72994 D16 -1.38544 0.00035 0.00000 0.00065 0.00065 -1.38480 D17 0.69789 0.00034 0.00000 0.00018 0.00018 0.69807 D18 2.79772 0.00035 0.00000 0.00050 0.00050 2.79822 D19 -3.03878 -0.00159 0.00000 0.00405 0.00405 -3.03473 D20 -0.95544 -0.00160 0.00000 0.00359 0.00359 -0.95186 D21 1.14438 -0.00158 0.00000 0.00391 0.00391 1.14829 D22 -1.15622 0.00014 0.00000 0.00149 0.00149 -1.15472 D23 0.92909 0.00057 0.00000 0.00045 0.00045 0.92953 D24 2.89693 -0.00041 0.00000 0.00174 0.00173 2.89867 D25 -1.30095 0.00002 0.00000 0.00069 0.00069 -1.30026 D26 0.87634 -0.00005 0.00000 0.00190 0.00191 0.87825 D27 2.96164 0.00038 0.00000 0.00086 0.00086 2.96250 Item Value Threshold Converged? Maximum Force 0.005514 0.000015 NO RMS Force 0.001167 0.000010 NO Maximum Displacement 0.010817 0.000060 NO RMS Displacement 0.003738 0.000040 NO Predicted change in Energy= 1.065043D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018860 -0.039373 0.015132 2 6 0 0.048818 -0.043004 1.504396 3 6 0 1.144676 0.193132 2.299346 4 6 0 2.426594 0.834375 1.830383 5 1 0 2.299985 1.923012 1.761656 6 1 0 3.232946 0.627286 2.538021 7 1 0 2.737832 0.467451 0.848384 8 1 0 0.959130 0.249965 3.369621 9 6 0 1.799846 -1.843482 2.533777 10 17 0 0.567135 -2.760528 3.476287 11 17 0 2.001686 -2.647213 0.936867 12 1 0 -0.861800 -0.372239 2.001778 13 1 0 0.763439 0.628090 -0.427483 14 1 0 0.223635 -1.056933 -0.364675 15 1 0 -0.973034 0.241981 -0.355110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489570 0.000000 3 C 2.557177 1.374268 0.000000 4 C 3.139388 2.555363 1.508123 0.000000 5 H 3.479200 2.999859 2.148566 1.098127 0.000000 6 H 4.140019 3.414138 2.146235 1.092630 1.775406 7 H 2.888597 2.814554 2.172254 1.093538 1.773255 8 H 3.495772 2.096083 1.087725 2.205503 2.680024 9 C 3.573555 2.714304 2.152208 2.838749 3.877214 10 Cl 4.436765 3.397344 3.231540 4.369201 5.279988 11 Cl 3.403237 3.304192 3.264716 3.619443 4.653623 12 H 2.198436 1.088582 2.105739 3.506969 3.914424 13 H 1.093532 2.166381 2.787495 2.811868 2.971553 14 H 1.105267 2.133551 3.083502 3.639829 4.208632 15 H 1.095487 2.140831 3.396059 4.084701 4.244904 6 7 8 9 10 6 H 0.000000 7 H 1.767925 0.000000 8 H 2.450341 3.093173 0.000000 9 C 2.856307 3.010113 2.405817 0.000000 10 Cl 4.411822 4.694427 3.037780 1.802463 0.000000 11 Cl 3.847341 3.201698 3.924137 1.799123 2.918806 12 H 4.248947 3.872047 2.360915 3.087383 3.149596 13 H 3.859104 2.356241 3.820900 3.993979 5.173073 14 H 4.507570 3.180636 4.024165 3.391773 4.215829 15 H 5.119466 3.907654 4.196062 4.514829 5.105564 11 12 13 14 15 11 Cl 0.000000 12 H 3.809080 0.000000 13 H 3.757967 3.089234 0.000000 14 H 2.717437 2.692038 1.770490 0.000000 15 H 4.343455 2.438146 1.780353 1.766150 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 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 -2.006512 0.592139 -1.403305 2 6 0 -1.288468 -0.638846 -0.969825 3 6 0 -1.108744 -1.066156 0.323897 4 6 0 -1.890073 -0.565263 1.512621 5 1 0 -2.878744 -1.042310 1.541627 6 1 0 -1.364831 -0.808938 2.439218 7 1 0 -2.037912 0.517861 1.484166 8 1 0 -0.645879 -2.042640 0.447923 9 6 0 0.793709 -0.131063 0.695750 10 17 0 2.044503 -0.886142 -0.359828 11 17 0 0.733444 1.629153 0.328534 12 1 0 -0.765402 -1.189027 -1.750026 13 1 0 -2.800839 0.890970 -0.713697 14 1 0 -1.295070 1.435415 -1.469261 15 1 0 -2.435899 0.462613 -2.402776 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9595505 1.1840321 1.0403278 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 422.5072001897 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 3.87D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000394 0.000689 0.001158 Ang= -0.16 deg. 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) = -1115.61152059 A.U. after 9 cycles NFock= 9 Conv=0.88D-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 -0.000027770 0.000329974 0.000063094 2 6 0.003373513 -0.004053291 0.001879775 3 6 -0.000285489 -0.000194087 -0.000038487 4 6 0.000195817 -0.000309215 0.000001509 5 1 0.000058740 0.000019872 0.000145839 6 1 0.000030678 -0.000112277 -0.000050393 7 1 -0.000099790 0.000123119 -0.000074477 8 1 0.000166651 0.000274848 0.000050083 9 6 -0.003836576 0.004032703 -0.002146733 10 17 0.000084701 0.000003945 0.000078746 11 17 0.000306946 0.000060388 0.000113932 12 1 0.000070417 -0.000183724 0.000001110 13 1 0.000113265 -0.000120739 -0.000010897 14 1 -0.000191755 -0.000048786 -0.000026116 15 1 0.000040651 0.000177270 0.000013014 ------------------------------------------------------------------- Cartesian Forces: Max 0.004053291 RMS 0.001226950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005138493 RMS 0.001086625 Search for a saddle point. Step number 34 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02109 0.00038 0.00185 0.00840 0.01258 Eigenvalues --- 0.01582 0.02817 0.04656 0.04750 0.04785 Eigenvalues --- 0.05346 0.05931 0.06220 0.07090 0.09633 Eigenvalues --- 0.11206 0.11672 0.12516 0.12746 0.13789 Eigenvalues --- 0.13832 0.15304 0.15944 0.16953 0.19340 Eigenvalues --- 0.20046 0.22681 0.26488 0.30205 0.30616 Eigenvalues --- 0.33639 0.33825 0.34184 0.34398 0.34696 Eigenvalues --- 0.35108 0.35252 0.35829 0.40802 Eigenvectors required to have negative eigenvalues: R9 A14 D17 D18 D16 1 -0.85758 0.15943 0.14777 0.14657 0.14442 D25 A15 A23 A12 D23 1 0.12436 0.12104 0.12040 -0.11908 0.11538 RFO step: Lambda0=1.304948620D-03 Lambda=-1.17237670D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.075 Iteration 1 RMS(Cart)= 0.00399125 RMS(Int)= 0.00000998 Iteration 2 RMS(Cart)= 0.00001231 RMS(Int)= 0.00000430 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81488 -0.00004 0.00000 0.00043 0.00043 2.81531 R2 2.06648 0.00001 0.00000 -0.00009 -0.00009 2.06638 R3 2.08865 0.00002 0.00000 -0.00029 -0.00029 2.08836 R4 2.07017 0.00000 0.00000 0.00011 0.00011 2.07029 R5 2.59699 -0.00313 0.00000 -0.00186 -0.00186 2.59513 R6 2.05712 -0.00000 0.00000 0.00001 0.00001 2.05714 R7 2.84994 0.00003 0.00000 -0.00057 -0.00057 2.84937 R8 2.05550 0.00004 0.00000 -0.00005 -0.00005 2.05546 R9 4.06708 -0.00514 0.00000 0.01825 0.01825 4.08533 R10 2.07516 0.00000 0.00000 0.00007 0.00007 2.07523 R11 2.06477 0.00001 0.00000 0.00006 0.00006 2.06483 R12 2.06649 -0.00000 0.00000 -0.00004 -0.00004 2.06645 R13 3.40616 -0.00002 0.00000 -0.00033 -0.00033 3.40583 R14 3.39985 -0.00009 0.00000 -0.00050 -0.00050 3.39935 A1 1.97411 0.00001 0.00000 0.00003 0.00003 1.97414 A2 1.91515 0.00005 0.00000 0.00050 0.00050 1.91565 A3 1.93557 -0.00004 0.00000 -0.00044 -0.00044 1.93513 A4 1.87203 -0.00000 0.00000 0.00044 0.00044 1.87247 A5 1.89964 -0.00000 0.00000 -0.00033 -0.00033 1.89930 A6 1.86300 -0.00001 0.00000 -0.00018 -0.00018 1.86282 A7 2.20676 0.00004 0.00000 0.00072 0.00071 2.20747 A8 2.02721 -0.00001 0.00000 -0.00044 -0.00044 2.02676 A9 2.04285 -0.00002 0.00000 0.00015 0.00015 2.04300 A10 2.17851 0.00105 0.00000 0.00201 0.00200 2.18051 A11 2.02877 -0.00001 0.00000 0.00120 0.00118 2.02994 A12 1.71445 -0.00409 0.00000 -0.00599 -0.00599 1.70846 A13 2.01390 -0.00066 0.00000 0.00035 0.00034 2.01424 A14 1.74921 0.00243 0.00000 -0.00090 -0.00090 1.74831 A15 1.56499 0.00067 0.00000 -0.00261 -0.00261 1.56238 A16 1.92088 0.00002 0.00000 0.00002 0.00002 1.92090 A17 1.92338 -0.00001 0.00000 -0.00002 -0.00002 1.92335 A18 1.95897 -0.00001 0.00000 0.00032 0.00032 1.95929 A19 1.88969 -0.00001 0.00000 -0.00040 -0.00040 1.88929 A20 1.88520 -0.00001 0.00000 -0.00004 -0.00004 1.88516 A21 1.88383 0.00002 0.00000 0.00009 0.00009 1.88393 A22 1.90733 0.00017 0.00000 -0.00068 -0.00068 1.90664 A23 1.93929 0.00033 0.00000 -0.00033 -0.00033 1.93896 A24 1.88974 0.00007 0.00000 -0.00029 -0.00029 1.88946 D1 -0.50718 0.00023 0.00000 0.00982 0.00982 -0.49735 D2 2.75972 0.00008 0.00000 0.00562 0.00562 2.76534 D3 1.58230 0.00026 0.00000 0.01075 0.01075 1.59305 D4 -1.43398 0.00012 0.00000 0.00655 0.00655 -1.42744 D5 -2.64697 0.00025 0.00000 0.01057 0.01057 -2.63640 D6 0.61993 0.00011 0.00000 0.00637 0.00637 0.62629 D7 0.28412 -0.00039 0.00000 -0.00864 -0.00864 0.27548 D8 3.03621 0.00059 0.00000 0.00217 0.00218 3.03838 D9 -1.61138 -0.00071 0.00000 -0.00357 -0.00357 -1.61495 D10 -2.98376 -0.00024 0.00000 -0.00444 -0.00444 -2.98821 D11 -0.23168 0.00074 0.00000 0.00637 0.00638 -0.22531 D12 1.40392 -0.00055 0.00000 0.00062 0.00062 1.40454 D13 1.37022 0.00144 0.00000 0.01224 0.01224 1.38247 D14 -2.83009 0.00143 0.00000 0.01175 0.01175 -2.81834 D15 -0.72994 0.00144 0.00000 0.01206 0.01207 -0.71788 D16 -1.38480 0.00034 0.00000 0.00135 0.00135 -1.38345 D17 0.69807 0.00033 0.00000 0.00086 0.00086 0.69893 D18 2.79822 0.00034 0.00000 0.00117 0.00117 2.79939 D19 -3.03473 -0.00147 0.00000 0.00465 0.00465 -3.03008 D20 -0.95186 -0.00148 0.00000 0.00416 0.00416 -0.94770 D21 1.14829 -0.00147 0.00000 0.00448 0.00448 1.15277 D22 -1.15472 0.00013 0.00000 0.00145 0.00145 -1.15327 D23 0.92953 0.00053 0.00000 0.00045 0.00045 0.92998 D24 2.89867 -0.00038 0.00000 0.00163 0.00163 2.90030 D25 -1.30026 0.00002 0.00000 0.00064 0.00063 -1.29963 D26 0.87825 -0.00004 0.00000 0.00186 0.00187 0.88012 D27 2.96250 0.00036 0.00000 0.00086 0.00087 2.96337 Item Value Threshold Converged? Maximum Force 0.005138 0.000015 NO RMS Force 0.001087 0.000010 NO Maximum Displacement 0.011789 0.000060 NO RMS Displacement 0.003995 0.000040 NO Predicted change in Energy= 9.038582D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019286 -0.041277 0.015130 2 6 0 0.050080 -0.044001 1.504605 3 6 0 1.143585 0.198845 2.299073 4 6 0 2.426495 0.837671 1.830485 5 1 0 2.303292 1.927008 1.766238 6 1 0 3.233291 0.625612 2.536187 7 1 0 2.735213 0.473689 0.846621 8 1 0 0.959129 0.253038 3.369648 9 6 0 1.799792 -1.847558 2.534201 10 17 0 0.564316 -2.763232 3.474085 11 17 0 2.001812 -2.650225 0.937077 12 1 0 -0.859866 -0.374711 2.002256 13 1 0 0.766080 0.623035 -0.428371 14 1 0 0.218991 -1.059731 -0.364537 15 1 0 -0.971748 0.244355 -0.354317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489796 0.000000 3 C 2.556972 1.373283 0.000000 4 C 3.140497 2.555561 1.507823 0.000000 5 H 3.486719 3.005044 2.148344 1.098162 0.000000 6 H 4.138877 3.412532 2.145978 1.092659 1.775204 7 H 2.886664 2.812629 2.172196 1.093517 1.773242 8 H 3.496100 2.095945 1.087700 2.205443 2.679528 9 C 3.574714 2.715581 2.161865 2.845774 3.884666 10 Cl 4.435140 3.396690 3.238843 4.374429 5.285747 11 Cl 3.403969 3.305109 3.272428 3.625459 4.661486 12 H 2.198353 1.088589 2.104966 3.507070 3.919079 13 H 1.093483 2.166562 2.785928 2.811668 2.979878 14 H 1.105115 2.133994 3.087670 3.645728 4.219612 15 H 1.095548 2.140765 3.393698 4.083313 4.248996 6 7 8 9 10 6 H 0.000000 7 H 1.767992 0.000000 8 H 2.450567 3.093352 0.000000 9 C 2.858582 3.018465 2.411885 0.000000 10 Cl 4.414447 4.700427 3.043791 1.802287 0.000000 11 Cl 3.847701 3.210124 3.928552 1.798859 2.918146 12 H 4.247312 3.870383 2.360629 3.086426 3.146364 13 H 3.856908 2.350615 3.820878 3.993648 5.170751 14 H 4.510054 3.185852 4.026823 3.394450 4.213808 15 H 5.116906 3.903384 4.194792 4.516755 5.105070 11 12 13 14 15 11 Cl 0.000000 12 H 3.808119 0.000000 13 H 3.755757 3.089845 0.000000 14 H 2.720720 2.689776 1.770617 0.000000 15 H 4.346073 2.439098 1.780149 1.765958 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 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 -2.001655 0.597806 -1.405779 2 6 0 -1.288054 -0.635390 -0.970469 3 6 0 -1.117841 -1.066976 0.322073 4 6 0 -1.897809 -0.563553 1.510242 5 1 0 -2.886138 -1.041222 1.541844 6 1 0 -1.371390 -0.804829 2.436834 7 1 0 -2.046473 0.519374 1.479471 8 1 0 -0.655086 -2.043333 0.447287 9 6 0 0.795119 -0.132434 0.697405 10 17 0 2.043532 -0.889425 -0.359321 11 17 0 0.738720 1.627812 0.331011 12 1 0 -0.763474 -1.185887 -1.749440 13 1 0 -2.794153 0.901152 -0.716119 14 1 0 -1.287233 1.438094 -1.475045 15 1 0 -2.432916 0.467353 -2.404389 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9582442 1.1823668 1.0389518 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 422.3222978579 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 3.86D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000429 0.000673 0.001166 Ang= -0.16 deg. 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) = -1115.61151152 A.U. after 9 cycles NFock= 9 Conv=0.88D-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 -0.000030226 0.000312522 0.000061797 2 6 0.003145829 -0.003776952 0.001752542 3 6 -0.000291646 -0.000183132 -0.000058283 4 6 0.000185336 -0.000293715 0.000005082 5 1 0.000058658 0.000018624 0.000147267 6 1 0.000030510 -0.000113478 -0.000051953 7 1 -0.000098712 0.000123560 -0.000073112 8 1 0.000153812 0.000272208 0.000045863 9 6 -0.003559815 0.003755851 -0.001989553 10 17 0.000079592 0.000003458 0.000074253 11 17 0.000290238 0.000056978 0.000107387 12 1 0.000071342 -0.000184724 0.000001390 13 1 0.000112430 -0.000119826 -0.000011130 14 1 -0.000188711 -0.000046939 -0.000023635 15 1 0.000041363 0.000175565 0.000012084 ------------------------------------------------------------------- Cartesian Forces: Max 0.003776952 RMS 0.001142468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004777350 RMS 0.001009668 Search for a saddle point. Step number 35 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02114 0.00028 0.00185 0.00841 0.01258 Eigenvalues --- 0.01585 0.02819 0.04656 0.04750 0.04783 Eigenvalues --- 0.05345 0.05931 0.06211 0.07087 0.09628 Eigenvalues --- 0.11203 0.11667 0.12516 0.12745 0.13783 Eigenvalues --- 0.13831 0.15302 0.15942 0.16944 0.19339 Eigenvalues --- 0.20046 0.22673 0.26486 0.30204 0.30615 Eigenvalues --- 0.33638 0.33824 0.34184 0.34398 0.34696 Eigenvalues --- 0.35108 0.35252 0.35829 0.40800 Eigenvectors required to have negative eigenvalues: R9 A14 D17 D18 D16 1 -0.85603 0.15988 0.14980 0.14854 0.14654 D25 A15 A23 A12 D23 1 0.12476 0.12100 0.12083 -0.12064 0.11578 RFO step: Lambda0=1.141347801D-03 Lambda=-1.03717027D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.076 Iteration 1 RMS(Cart)= 0.00429728 RMS(Int)= 0.00001119 Iteration 2 RMS(Cart)= 0.00001344 RMS(Int)= 0.00000413 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81531 -0.00004 0.00000 0.00042 0.00042 2.81572 R2 2.06638 0.00001 0.00000 -0.00010 -0.00010 2.06628 R3 2.08836 0.00002 0.00000 -0.00029 -0.00029 2.08808 R4 2.07029 0.00000 0.00000 0.00012 0.00012 2.07041 R5 2.59513 -0.00290 0.00000 -0.00179 -0.00179 2.59334 R6 2.05714 -0.00000 0.00000 0.00002 0.00002 2.05715 R7 2.84937 0.00003 0.00000 -0.00056 -0.00056 2.84882 R8 2.05546 0.00003 0.00000 -0.00004 -0.00004 2.05542 R9 4.08533 -0.00478 0.00000 0.01826 0.01826 4.10359 R10 2.07523 0.00000 0.00000 0.00006 0.00006 2.07529 R11 2.06483 0.00001 0.00000 0.00006 0.00006 2.06489 R12 2.06645 -0.00000 0.00000 -0.00004 -0.00004 2.06640 R13 3.40583 -0.00002 0.00000 -0.00036 -0.00036 3.40547 R14 3.39935 -0.00009 0.00000 -0.00053 -0.00053 3.39882 A1 1.97414 0.00001 0.00000 0.00005 0.00005 1.97419 A2 1.91565 0.00004 0.00000 0.00049 0.00049 1.91614 A3 1.93513 -0.00004 0.00000 -0.00045 -0.00045 1.93468 A4 1.87247 -0.00000 0.00000 0.00045 0.00045 1.87293 A5 1.89930 -0.00000 0.00000 -0.00034 -0.00034 1.89896 A6 1.86282 -0.00001 0.00000 -0.00019 -0.00019 1.86263 A7 2.20747 0.00004 0.00000 0.00075 0.00074 2.20822 A8 2.02676 -0.00001 0.00000 -0.00048 -0.00048 2.02628 A9 2.04300 -0.00002 0.00000 0.00013 0.00013 2.04313 A10 2.18051 0.00097 0.00000 0.00201 0.00199 2.18250 A11 2.02994 -0.00002 0.00000 0.00112 0.00110 2.03105 A12 1.70846 -0.00379 0.00000 -0.00593 -0.00592 1.70254 A13 2.01424 -0.00061 0.00000 0.00026 0.00025 2.01449 A14 1.74831 0.00226 0.00000 -0.00086 -0.00085 1.74746 A15 1.56238 0.00063 0.00000 -0.00251 -0.00251 1.55987 A16 1.92090 0.00002 0.00000 0.00002 0.00002 1.92092 A17 1.92335 -0.00001 0.00000 -0.00005 -0.00005 1.92330 A18 1.95929 -0.00001 0.00000 0.00035 0.00035 1.95963 A19 1.88929 -0.00001 0.00000 -0.00040 -0.00040 1.88889 A20 1.88516 -0.00001 0.00000 -0.00003 -0.00003 1.88514 A21 1.88393 0.00002 0.00000 0.00009 0.00009 1.88402 A22 1.90664 0.00016 0.00000 -0.00064 -0.00064 1.90601 A23 1.93896 0.00032 0.00000 -0.00033 -0.00033 1.93863 A24 1.88946 0.00007 0.00000 -0.00027 -0.00027 1.88919 D1 -0.49735 0.00023 0.00000 0.01045 0.01045 -0.48690 D2 2.76534 0.00009 0.00000 0.00635 0.00635 2.77169 D3 1.59305 0.00026 0.00000 0.01140 0.01140 1.60446 D4 -1.42744 0.00012 0.00000 0.00730 0.00730 -1.42014 D5 -2.63640 0.00025 0.00000 0.01120 0.01120 -2.62520 D6 0.62629 0.00011 0.00000 0.00710 0.00710 0.63339 D7 0.27548 -0.00037 0.00000 -0.00841 -0.00841 0.26707 D8 3.03838 0.00055 0.00000 0.00219 0.00219 3.04058 D9 -1.61495 -0.00066 0.00000 -0.00344 -0.00344 -1.61839 D10 -2.98821 -0.00023 0.00000 -0.00431 -0.00431 -2.99252 D11 -0.22531 0.00069 0.00000 0.00629 0.00629 -0.21901 D12 1.40454 -0.00051 0.00000 0.00066 0.00066 1.40520 D13 1.38247 0.00134 0.00000 0.01280 0.01281 1.39527 D14 -2.81834 0.00133 0.00000 0.01229 0.01229 -2.80605 D15 -0.71788 0.00135 0.00000 0.01260 0.01260 -0.70528 D16 -1.38345 0.00032 0.00000 0.00213 0.00213 -1.38132 D17 0.69893 0.00031 0.00000 0.00161 0.00161 0.70054 D18 2.79939 0.00032 0.00000 0.00192 0.00192 2.80131 D19 -3.03008 -0.00136 0.00000 0.00533 0.00532 -3.02475 D20 -0.94770 -0.00137 0.00000 0.00481 0.00481 -0.94289 D21 1.15277 -0.00136 0.00000 0.00512 0.00512 1.15788 D22 -1.15327 0.00012 0.00000 0.00140 0.00140 -1.15187 D23 0.92998 0.00050 0.00000 0.00046 0.00046 0.93044 D24 2.90030 -0.00036 0.00000 0.00152 0.00152 2.90181 D25 -1.29963 0.00002 0.00000 0.00057 0.00057 -1.29906 D26 0.88012 -0.00003 0.00000 0.00181 0.00181 0.88193 D27 2.96337 0.00035 0.00000 0.00086 0.00087 2.96424 Item Value Threshold Converged? Maximum Force 0.004777 0.000015 NO RMS Force 0.001010 0.000010 NO Maximum Displacement 0.013064 0.000060 NO RMS Displacement 0.004301 0.000040 NO Predicted change in Energy= 7.128995D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019700 -0.043325 0.015068 2 6 0 0.051336 -0.044977 1.504748 3 6 0 1.142483 0.204549 2.298749 4 6 0 2.426357 0.841089 1.830640 5 1 0 2.306679 1.931143 1.771534 6 1 0 3.233672 0.623568 2.534135 7 1 0 2.732366 0.480602 0.844671 8 1 0 0.959050 0.256213 3.369606 9 6 0 1.799803 -1.851618 2.534636 10 17 0 0.561684 -2.765988 3.471937 11 17 0 2.002082 -2.653241 0.937334 12 1 0 -0.857948 -0.377124 2.002674 13 1 0 0.769161 0.617223 -0.429424 14 1 0 0.213577 -1.062846 -0.364315 15 1 0 -0.970255 0.247249 -0.353613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490017 0.000000 3 C 2.556811 1.372335 0.000000 4 C 3.141733 2.555787 1.507529 0.000000 5 H 3.494849 3.010448 2.148124 1.098196 0.000000 6 H 4.137639 3.410843 2.145706 1.092692 1.775000 7 H 2.884666 2.810669 2.172160 1.093494 1.773233 8 H 3.496431 2.095795 1.087681 2.205331 2.678681 9 C 3.575879 2.716938 2.171529 2.852867 3.892111 10 Cl 4.433575 3.396202 3.246196 4.379711 5.291448 11 Cl 3.404713 3.306116 3.280141 3.631576 4.669609 12 H 2.198242 1.088599 2.104216 3.507178 3.923823 13 H 1.093429 2.166750 2.784349 2.811460 2.989074 14 H 1.104963 2.134426 3.092097 3.652285 4.231654 15 H 1.095614 2.140689 3.391240 4.081738 4.253240 6 7 8 9 10 6 H 0.000000 7 H 1.768060 0.000000 8 H 2.450891 3.093590 0.000000 9 C 2.860511 3.027360 2.418055 0.000000 10 Cl 4.416795 4.706882 3.049929 1.802095 0.000000 11 Cl 3.847605 3.219142 3.933037 1.798580 2.917477 12 H 4.245607 3.868723 2.360318 3.085572 3.143368 13 H 3.854418 2.344389 3.820866 3.992875 5.168151 14 H 4.512867 3.191892 4.029617 3.397379 4.211734 15 H 5.114069 3.898685 4.193406 4.518898 5.105024 11 12 13 14 15 11 Cl 0.000000 12 H 3.807286 0.000000 13 H 3.752873 3.090519 0.000000 14 H 2.724407 2.687195 1.770747 0.000000 15 H 4.349042 2.440193 1.779943 1.765763 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.996789 0.603690 -1.408176 2 6 0 -1.287783 -0.631816 -0.971157 3 6 0 -1.126975 -1.067738 0.320128 4 6 0 -1.905545 -0.562016 1.507864 5 1 0 -2.893263 -1.040824 1.542396 6 1 0 -1.377568 -0.800509 2.434329 7 1 0 -2.055614 0.520623 1.474693 8 1 0 -0.664445 -2.044045 0.446381 9 6 0 0.796545 -0.133892 0.698995 10 17 0 2.042576 -0.892694 -0.358913 11 17 0 0.744049 1.626406 0.333641 12 1 0 -0.761787 -1.182617 -1.748970 13 1 0 -2.786900 0.912010 -0.718067 14 1 0 -1.279158 1.440696 -1.481446 15 1 0 -2.430608 0.472193 -2.405613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9569285 1.1806528 1.0375458 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 422.1341002945 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 3.84D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000477 0.000660 0.001173 Ang= -0.16 deg. 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) = -1115.61150434 A.U. after 9 cycles NFock= 9 Conv=0.88D-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 -0.000032595 0.000294751 0.000060264 2 6 0.002930125 -0.003511069 0.001632066 3 6 -0.000298108 -0.000170784 -0.000077248 4 6 0.000174684 -0.000279231 0.000008212 5 1 0.000058210 0.000017112 0.000148181 6 1 0.000030230 -0.000114129 -0.000053287 7 1 -0.000097381 0.000123697 -0.000071477 8 1 0.000141031 0.000267995 0.000041420 9 6 -0.003293297 0.003489653 -0.001838764 10 17 0.000074010 0.000002906 0.000069770 11 17 0.000273087 0.000053201 0.000100360 12 1 0.000071914 -0.000184462 0.000001744 13 1 0.000111052 -0.000118259 -0.000011293 14 1 -0.000184922 -0.000044514 -0.000021089 15 1 0.000041960 0.000173134 0.000011141 ------------------------------------------------------------------- Cartesian Forces: Max 0.003511069 RMS 0.001061480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004430473 RMS 0.000936057 Search for a saddle point. Step number 36 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02126 0.00021 0.00185 0.00842 0.01258 Eigenvalues --- 0.01587 0.02822 0.04655 0.04749 0.04780 Eigenvalues --- 0.05345 0.05930 0.06202 0.07083 0.09622 Eigenvalues --- 0.11201 0.11662 0.12516 0.12745 0.13777 Eigenvalues --- 0.13830 0.15301 0.15941 0.16936 0.19339 Eigenvalues --- 0.20047 0.22665 0.26484 0.30204 0.30613 Eigenvalues --- 0.33637 0.33824 0.34184 0.34398 0.34695 Eigenvalues --- 0.35108 0.35251 0.35828 0.40803 Eigenvectors required to have negative eigenvalues: R9 A14 D17 D18 D16 1 -0.85445 0.16035 0.15166 0.15033 0.14852 D25 A12 A23 A15 D23 1 0.12501 -0.12212 0.12116 0.12109 0.11612 RFO step: Lambda0=9.890384049D-04 Lambda=-9.15679454D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.078 Iteration 1 RMS(Cart)= 0.00464875 RMS(Int)= 0.00001294 Iteration 2 RMS(Cart)= 0.00001512 RMS(Int)= 0.00000396 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81572 -0.00004 0.00000 0.00040 0.00040 2.81613 R2 2.06628 0.00001 0.00000 -0.00011 -0.00011 2.06617 R3 2.08808 0.00002 0.00000 -0.00029 -0.00029 2.08779 R4 2.07041 0.00000 0.00000 0.00014 0.00014 2.07055 R5 2.59334 -0.00269 0.00000 -0.00173 -0.00173 2.59161 R6 2.05715 -0.00000 0.00000 0.00002 0.00002 2.05718 R7 2.84882 0.00003 0.00000 -0.00055 -0.00055 2.84827 R8 2.05542 0.00003 0.00000 -0.00002 -0.00002 2.05540 R9 4.10359 -0.00443 0.00000 0.01826 0.01826 4.12186 R10 2.07529 0.00000 0.00000 0.00006 0.00006 2.07535 R11 2.06489 0.00001 0.00000 0.00007 0.00007 2.06496 R12 2.06640 -0.00000 0.00000 -0.00005 -0.00005 2.06636 R13 3.40547 -0.00002 0.00000 -0.00039 -0.00039 3.40507 R14 3.39882 -0.00008 0.00000 -0.00055 -0.00055 3.39827 A1 1.97419 0.00001 0.00000 0.00007 0.00007 1.97426 A2 1.91614 0.00004 0.00000 0.00048 0.00048 1.91662 A3 1.93468 -0.00004 0.00000 -0.00046 -0.00046 1.93422 A4 1.87293 -0.00000 0.00000 0.00047 0.00047 1.87339 A5 1.89896 -0.00000 0.00000 -0.00035 -0.00035 1.89862 A6 1.86263 -0.00001 0.00000 -0.00020 -0.00020 1.86243 A7 2.20822 0.00004 0.00000 0.00078 0.00078 2.20900 A8 2.02628 -0.00001 0.00000 -0.00051 -0.00052 2.02577 A9 2.04313 -0.00002 0.00000 0.00011 0.00011 2.04325 A10 2.18250 0.00090 0.00000 0.00201 0.00199 2.18449 A11 2.03105 -0.00003 0.00000 0.00105 0.00103 2.03208 A12 1.70254 -0.00351 0.00000 -0.00587 -0.00586 1.69667 A13 2.01449 -0.00056 0.00000 0.00017 0.00016 2.01465 A14 1.74746 0.00209 0.00000 -0.00080 -0.00080 1.74666 A15 1.55987 0.00058 0.00000 -0.00241 -0.00241 1.55746 A16 1.92092 0.00001 0.00000 0.00001 0.00001 1.92093 A17 1.92330 -0.00001 0.00000 -0.00009 -0.00009 1.92321 A18 1.95963 -0.00001 0.00000 0.00038 0.00038 1.96001 A19 1.88889 -0.00001 0.00000 -0.00041 -0.00041 1.88849 A20 1.88514 -0.00000 0.00000 -0.00002 -0.00002 1.88512 A21 1.88402 0.00002 0.00000 0.00009 0.00009 1.88411 A22 1.90601 0.00015 0.00000 -0.00059 -0.00059 1.90542 A23 1.93863 0.00030 0.00000 -0.00032 -0.00033 1.93830 A24 1.88919 0.00006 0.00000 -0.00026 -0.00026 1.88893 D1 -0.48690 0.00022 0.00000 0.01112 0.01112 -0.47578 D2 2.77169 0.00009 0.00000 0.00712 0.00712 2.77881 D3 1.60446 0.00025 0.00000 0.01210 0.01210 1.61656 D4 -1.42014 0.00012 0.00000 0.00809 0.00809 -1.41204 D5 -2.62520 0.00024 0.00000 0.01187 0.01187 -2.61333 D6 0.63339 0.00011 0.00000 0.00787 0.00787 0.64125 D7 0.26707 -0.00035 0.00000 -0.00818 -0.00818 0.25889 D8 3.04058 0.00051 0.00000 0.00220 0.00220 3.04278 D9 -1.61839 -0.00061 0.00000 -0.00331 -0.00331 -1.62170 D10 -2.99252 -0.00021 0.00000 -0.00417 -0.00418 -2.99670 D11 -0.21901 0.00064 0.00000 0.00620 0.00621 -0.21280 D12 1.40520 -0.00047 0.00000 0.00069 0.00069 1.40590 D13 1.39527 0.00125 0.00000 0.01345 0.01345 1.40872 D14 -2.80605 0.00124 0.00000 0.01290 0.01290 -2.79315 D15 -0.70528 0.00125 0.00000 0.01321 0.01321 -0.69207 D16 -1.38132 0.00031 0.00000 0.00300 0.00300 -1.37833 D17 0.70054 0.00030 0.00000 0.00245 0.00245 0.70299 D18 2.80131 0.00031 0.00000 0.00276 0.00276 2.80407 D19 -3.02475 -0.00125 0.00000 0.00607 0.00607 -3.01868 D20 -0.94289 -0.00127 0.00000 0.00553 0.00552 -0.93736 D21 1.15788 -0.00125 0.00000 0.00584 0.00584 1.16372 D22 -1.15187 0.00011 0.00000 0.00135 0.00135 -1.15051 D23 0.93044 0.00046 0.00000 0.00046 0.00046 0.93090 D24 2.90181 -0.00033 0.00000 0.00140 0.00139 2.90321 D25 -1.29906 0.00002 0.00000 0.00050 0.00050 -1.29856 D26 0.88193 -0.00003 0.00000 0.00175 0.00176 0.88369 D27 2.96424 0.00033 0.00000 0.00086 0.00086 2.96510 Item Value Threshold Converged? Maximum Force 0.004430 0.000015 NO RMS Force 0.000936 0.000010 NO Maximum Displacement 0.014488 0.000060 NO RMS Displacement 0.004652 0.000040 NO Predicted change in Energy= 4.963796D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020108 -0.045534 0.014943 2 6 0 0.052593 -0.045942 1.504819 3 6 0 1.141371 0.210249 2.298372 4 6 0 2.426181 0.844640 1.830851 5 1 0 2.310162 1.935425 1.777622 6 1 0 3.234097 0.621111 2.531825 7 1 0 2.729264 0.488269 0.842511 8 1 0 0.958889 0.259498 3.369491 9 6 0 1.799874 -1.855651 2.535079 10 17 0 0.559233 -2.768782 3.469851 11 17 0 2.002489 -2.656264 0.937642 12 1 0 -0.856037 -0.379491 2.003029 13 1 0 0.772696 0.610606 -0.430652 14 1 0 0.207362 -1.066288 -0.364003 15 1 0 -0.968531 0.250672 -0.353002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490230 0.000000 3 C 2.556697 1.371422 0.000000 4 C 3.143107 2.556043 1.507238 0.000000 5 H 3.503653 3.016099 2.147902 1.098228 0.000000 6 H 4.136283 3.409057 2.145416 1.092729 1.774795 7 H 2.882593 2.808665 2.172148 1.093469 1.773228 8 H 3.496762 2.095631 1.087668 2.205165 2.677445 9 C 3.577035 2.718359 2.181193 2.860030 3.899537 10 Cl 4.432056 3.395864 3.253594 4.385047 5.297069 11 Cl 3.405455 3.307200 3.287857 3.637810 4.678016 12 H 2.198100 1.088612 2.103487 3.507292 3.928671 13 H 1.093372 2.166945 2.782764 2.811259 2.999237 14 H 1.104809 2.134843 3.096798 3.659534 4.244833 15 H 1.095686 2.140601 3.388672 4.079961 4.257672 6 7 8 9 10 6 H 0.000000 7 H 1.768130 0.000000 8 H 2.451330 3.093896 0.000000 9 C 2.862055 3.036859 2.424326 0.000000 10 Cl 4.418842 4.713844 3.056186 1.801887 0.000000 11 Cl 3.847007 3.228829 3.937596 1.798288 2.916801 12 H 4.243822 3.867065 2.359975 3.084800 3.140583 13 H 3.851607 2.337535 3.820868 3.991627 5.165244 14 H 4.516000 3.198799 4.032552 3.400569 4.209600 15 H 5.110922 3.893506 4.191895 4.521248 5.105425 11 12 13 14 15 11 Cl 0.000000 12 H 3.806562 0.000000 13 H 3.749275 3.091256 0.000000 14 H 2.728513 2.684277 1.770881 0.000000 15 H 4.352356 2.441443 1.779733 1.765568 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.991895 0.609829 -1.410490 2 6 0 -1.287639 -0.628093 -0.971902 3 6 0 -1.136148 -1.068443 0.318035 4 6 0 -1.913297 -0.560696 1.505469 5 1 0 -2.900094 -1.041223 1.543285 6 1 0 -1.383348 -0.795977 2.431673 7 1 0 -2.065423 0.521552 1.469813 8 1 0 -0.673957 -2.044785 0.445153 9 6 0 0.797975 -0.135451 0.700520 10 17 0 2.041629 -0.895948 -0.358614 11 17 0 0.749430 1.624930 0.336458 12 1 0 -0.760313 -1.179166 -1.748640 13 1 0 -2.779036 0.923582 -0.719525 14 1 0 -1.270825 1.443244 -1.488466 15 1 0 -2.428976 0.477192 -2.406429 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9555993 1.1788953 1.0361132 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 421.9429041304 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 3.83D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000535 0.000648 0.001181 Ang= -0.17 deg. 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) = -1115.61149931 A.U. after 9 cycles NFock= 9 Conv=0.89D-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 -0.000034828 0.000276765 0.000058432 2 6 0.002725315 -0.003255542 0.001517698 3 6 -0.000304486 -0.000156903 -0.000094972 4 6 0.000163930 -0.000265754 0.000010864 5 1 0.000057412 0.000015348 0.000148504 6 1 0.000029840 -0.000114178 -0.000054349 7 1 -0.000095794 0.000123523 -0.000069587 8 1 0.000128490 0.000262130 0.000036843 9 6 -0.003036827 0.003233738 -0.001694135 10 17 0.000068051 0.000002307 0.000065316 11 17 0.000255641 0.000049069 0.000092929 12 1 0.000072079 -0.000182883 0.000002152 13 1 0.000109110 -0.000116028 -0.000011358 14 1 -0.000180356 -0.000041515 -0.000018515 15 1 0.000042423 0.000169922 0.000010177 ------------------------------------------------------------------- Cartesian Forces: Max 0.003255542 RMS 0.000983837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004097322 RMS 0.000865622 Search for a saddle point. Step number 37 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02141 0.00016 0.00186 0.00843 0.01257 Eigenvalues --- 0.01588 0.02824 0.04655 0.04749 0.04777 Eigenvalues --- 0.05345 0.05929 0.06193 0.07080 0.09616 Eigenvalues --- 0.11198 0.11656 0.12515 0.12744 0.13770 Eigenvalues --- 0.13829 0.15299 0.15940 0.16928 0.19338 Eigenvalues --- 0.20048 0.22659 0.26481 0.30203 0.30612 Eigenvalues --- 0.33637 0.33823 0.34184 0.34398 0.34695 Eigenvalues --- 0.35108 0.35251 0.35828 0.40810 Eigenvectors required to have negative eigenvalues: R9 A14 D17 D18 D16 1 -0.85309 0.16074 0.15320 0.15180 0.15019 D25 A12 A23 A15 D23 1 0.12511 -0.12333 0.12136 0.12132 0.11634 RFO step: Lambda0=8.496993343D-04 Lambda=-8.08429009D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.081 Iteration 1 RMS(Cart)= 0.00503785 RMS(Int)= 0.00001525 Iteration 2 RMS(Cart)= 0.00001737 RMS(Int)= 0.00000380 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81613 -0.00004 0.00000 0.00039 0.00039 2.81652 R2 2.06617 0.00001 0.00000 -0.00011 -0.00011 2.06606 R3 2.08779 0.00001 0.00000 -0.00029 -0.00029 2.08749 R4 2.07055 0.00000 0.00000 0.00015 0.00015 2.07069 R5 2.59161 -0.00248 0.00000 -0.00166 -0.00166 2.58995 R6 2.05718 -0.00000 0.00000 0.00003 0.00003 2.05721 R7 2.84827 0.00002 0.00000 -0.00055 -0.00055 2.84772 R8 2.05540 0.00003 0.00000 -0.00001 -0.00001 2.05538 R9 4.12186 -0.00410 0.00000 0.01825 0.01825 4.14010 R10 2.07535 0.00000 0.00000 0.00006 0.00006 2.07541 R11 2.06496 0.00001 0.00000 0.00008 0.00008 2.06504 R12 2.06636 -0.00000 0.00000 -0.00005 -0.00005 2.06631 R13 3.40507 -0.00001 0.00000 -0.00042 -0.00042 3.40465 R14 3.39827 -0.00008 0.00000 -0.00057 -0.00057 3.39770 A1 1.97426 0.00001 0.00000 0.00010 0.00010 1.97436 A2 1.91662 0.00003 0.00000 0.00047 0.00047 1.91708 A3 1.93422 -0.00003 0.00000 -0.00048 -0.00048 1.93374 A4 1.87339 -0.00000 0.00000 0.00048 0.00048 1.87387 A5 1.89862 -0.00000 0.00000 -0.00036 -0.00036 1.89826 A6 1.86243 -0.00001 0.00000 -0.00020 -0.00020 1.86223 A7 2.20900 0.00004 0.00000 0.00082 0.00082 2.20982 A8 2.02577 -0.00001 0.00000 -0.00055 -0.00056 2.02521 A9 2.04325 -0.00002 0.00000 0.00009 0.00009 2.04334 A10 2.18449 0.00083 0.00000 0.00201 0.00200 2.18648 A11 2.03208 -0.00003 0.00000 0.00097 0.00095 2.03303 A12 1.69667 -0.00324 0.00000 -0.00582 -0.00582 1.69085 A13 2.01465 -0.00052 0.00000 0.00007 0.00006 2.01471 A14 1.74666 0.00194 0.00000 -0.00074 -0.00074 1.74593 A15 1.55746 0.00054 0.00000 -0.00231 -0.00231 1.55515 A16 1.92093 0.00001 0.00000 0.00000 0.00000 1.92094 A17 1.92321 -0.00001 0.00000 -0.00012 -0.00012 1.92309 A18 1.96001 -0.00001 0.00000 0.00041 0.00041 1.96042 A19 1.88849 -0.00001 0.00000 -0.00041 -0.00041 1.88807 A20 1.88512 -0.00000 0.00000 -0.00000 -0.00000 1.88512 A21 1.88411 0.00002 0.00000 0.00010 0.00010 1.88421 A22 1.90542 0.00014 0.00000 -0.00055 -0.00055 1.90487 A23 1.93830 0.00028 0.00000 -0.00031 -0.00031 1.93799 A24 1.88893 0.00006 0.00000 -0.00024 -0.00024 1.88869 D1 -0.47578 0.00021 0.00000 0.01182 0.01182 -0.46396 D2 2.77881 0.00009 0.00000 0.00790 0.00790 2.78672 D3 1.61656 0.00024 0.00000 0.01282 0.01282 1.62937 D4 -1.41204 0.00012 0.00000 0.00890 0.00890 -1.40314 D5 -2.61333 0.00023 0.00000 0.01257 0.01257 -2.60077 D6 0.64125 0.00011 0.00000 0.00865 0.00865 0.64991 D7 0.25889 -0.00033 0.00000 -0.00795 -0.00796 0.25093 D8 3.04278 0.00047 0.00000 0.00220 0.00221 3.04499 D9 -1.62170 -0.00056 0.00000 -0.00319 -0.00319 -1.62489 D10 -2.99670 -0.00020 0.00000 -0.00404 -0.00404 -3.00074 D11 -0.21280 0.00059 0.00000 0.00612 0.00612 -0.20668 D12 1.40590 -0.00044 0.00000 0.00073 0.00073 1.40662 D13 1.40872 0.00117 0.00000 0.01417 0.01417 1.42289 D14 -2.79315 0.00115 0.00000 0.01358 0.01358 -2.77957 D15 -0.69207 0.00117 0.00000 0.01390 0.01390 -0.67817 D16 -1.37833 0.00029 0.00000 0.00394 0.00394 -1.37438 D17 0.70299 0.00028 0.00000 0.00336 0.00336 0.70635 D18 2.80407 0.00030 0.00000 0.00367 0.00367 2.80775 D19 -3.01868 -0.00115 0.00000 0.00689 0.00689 -3.01179 D20 -0.93736 -0.00116 0.00000 0.00631 0.00631 -0.93106 D21 1.16372 -0.00115 0.00000 0.00662 0.00662 1.17034 D22 -1.15051 0.00009 0.00000 0.00130 0.00130 -1.14922 D23 0.93090 0.00043 0.00000 0.00046 0.00045 0.93136 D24 2.90321 -0.00031 0.00000 0.00127 0.00126 2.90447 D25 -1.29856 0.00002 0.00000 0.00042 0.00042 -1.29814 D26 0.88369 -0.00002 0.00000 0.00168 0.00169 0.88537 D27 2.96510 0.00031 0.00000 0.00084 0.00085 2.96595 Item Value Threshold Converged? Maximum Force 0.004097 0.000015 NO RMS Force 0.000866 0.000010 NO Maximum Displacement 0.016051 0.000060 NO RMS Displacement 0.005041 0.000040 NO Predicted change in Energy= 2.606788D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020512 -0.047918 0.014753 2 6 0 0.053857 -0.046905 1.504816 3 6 0 1.140251 0.215946 2.297935 4 6 0 2.425966 0.848333 1.831116 5 1 0 2.313756 1.939853 1.784574 6 1 0 3.234574 0.618201 2.529214 7 1 0 2.725877 0.496763 0.840124 8 1 0 0.958644 0.262901 3.369299 9 6 0 1.800000 -1.859650 2.535533 10 17 0 0.556949 -2.771594 3.467832 11 17 0 2.003023 -2.659300 0.938007 12 1 0 -0.854124 -0.381827 2.003320 13 1 0 0.776686 0.603153 -0.432056 14 1 0 0.200335 -1.070060 -0.363598 15 1 0 -0.966556 0.254620 -0.352490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490436 0.000000 3 C 2.556631 1.370541 0.000000 4 C 3.144623 2.556331 1.506949 0.000000 5 H 3.513184 3.022021 2.147675 1.098259 0.000000 6 H 4.134782 3.407157 2.145107 1.092771 1.774587 7 H 2.880437 2.806614 2.172161 1.093442 1.773229 8 H 3.497095 2.095451 1.087661 2.204943 2.675790 9 C 3.578167 2.719823 2.190849 2.867265 3.906930 10 Cl 4.430568 3.395654 3.261026 4.390437 5.302589 11 Cl 3.406180 3.308343 3.295576 3.644176 4.686730 12 H 2.197926 1.088627 2.102775 3.507412 3.933638 13 H 1.093312 2.167148 2.781180 2.811084 3.010449 14 H 1.104654 2.135246 3.101776 3.667484 4.259198 15 H 1.095764 2.140501 3.385983 4.077969 4.262334 6 7 8 9 10 6 H 0.000000 7 H 1.768204 0.000000 8 H 2.451905 3.094274 0.000000 9 C 2.863178 3.047021 2.430693 0.000000 10 Cl 4.420564 4.721361 3.062552 1.801666 0.000000 11 Cl 3.845864 3.239264 3.942228 1.797984 2.916120 12 H 4.241942 3.865405 2.359597 3.084085 3.137978 13 H 3.848450 2.330045 3.820888 3.989882 5.162008 14 H 4.519424 3.206593 4.035633 3.404018 4.207404 15 H 5.107435 3.887804 4.190247 4.523786 5.106260 11 12 13 14 15 11 Cl 0.000000 12 H 3.805924 0.000000 13 H 3.744940 3.092052 0.000000 14 H 2.733046 2.681016 1.771019 0.000000 15 H 4.355997 2.442856 1.779521 1.765371 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.986953 0.616254 -1.412715 2 6 0 -1.287604 -0.624194 -0.972717 3 6 0 -1.145359 -1.069095 0.315775 4 6 0 -1.921078 -0.559625 1.503039 5 1 0 -2.906610 -1.042512 1.544512 6 1 0 -1.388724 -0.791224 2.428841 7 1 0 -2.075986 0.522113 1.464806 8 1 0 -0.683624 -2.045557 0.443564 9 6 0 0.799401 -0.137122 0.701981 10 17 0 2.040684 -0.899184 -0.358431 11 17 0 0.754862 1.623379 0.339487 12 1 0 -0.759024 -1.175489 -1.748465 13 1 0 -2.770528 0.935885 -0.720488 14 1 0 -1.262226 1.445760 -1.496091 15 1 0 -2.428006 0.482404 -2.406824 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9542536 1.1771000 1.0346570 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 421.7490664286 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 3.81D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000601 0.000639 0.001190 Ang= -0.17 deg. 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) = -1115.61149663 A.U. after 9 cycles NFock= 9 Conv=0.89D-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 -0.000036869 0.000258680 0.000056254 2 6 0.002530071 -0.003010072 0.001408656 3 6 -0.000310224 -0.000141536 -0.000110998 4 6 0.000153134 -0.000253092 0.000013000 5 1 0.000056311 0.000013357 0.000148158 6 1 0.000029341 -0.000113590 -0.000055089 7 1 -0.000093950 0.000123031 -0.000067468 8 1 0.000116350 0.000254611 0.000032253 9 6 -0.002790181 0.002987563 -0.001555385 10 17 0.000061845 0.000001674 0.000060901 11 17 0.000238043 0.000044612 0.000085196 12 1 0.000071786 -0.000179976 0.000002592 13 1 0.000106601 -0.000113148 -0.000011297 14 1 -0.000174989 -0.000037992 -0.000015955 15 1 0.000042729 0.000165880 0.000009182 ------------------------------------------------------------------- Cartesian Forces: Max 0.003010072 RMS 0.000909343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003777175 RMS 0.000798153 Search for a saddle point. Step number 38 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02158 0.00015 0.00186 0.00844 0.01257 Eigenvalues --- 0.01589 0.02826 0.04654 0.04748 0.04774 Eigenvalues --- 0.05345 0.05927 0.06184 0.07078 0.09610 Eigenvalues --- 0.11195 0.11651 0.12515 0.12744 0.13763 Eigenvalues --- 0.13828 0.15297 0.15939 0.16919 0.19337 Eigenvalues --- 0.20048 0.22655 0.26479 0.30203 0.30612 Eigenvalues --- 0.33636 0.33823 0.34184 0.34398 0.34695 Eigenvalues --- 0.35108 0.35251 0.35828 0.40821 Eigenvectors required to have negative eigenvalues: R9 A14 D17 D18 D16 1 -0.85200 0.16102 0.15447 0.15303 0.15163 D25 A12 A15 A23 D23 1 0.12503 -0.12416 0.12169 0.12141 0.11642 RFO step: Lambda0=7.234642432D-04 Lambda=-7.14171364D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.083 Iteration 1 RMS(Cart)= 0.00545813 RMS(Int)= 0.00001814 Iteration 2 RMS(Cart)= 0.00002024 RMS(Int)= 0.00000365 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81652 -0.00004 0.00000 0.00037 0.00037 2.81689 R2 2.06606 0.00001 0.00000 -0.00012 -0.00012 2.06594 R3 2.08749 0.00001 0.00000 -0.00030 -0.00030 2.08720 R4 2.07069 0.00000 0.00000 0.00016 0.00016 2.07085 R5 2.58995 -0.00229 0.00000 -0.00161 -0.00161 2.58834 R6 2.05721 -0.00000 0.00000 0.00003 0.00003 2.05724 R7 2.84772 0.00002 0.00000 -0.00054 -0.00054 2.84718 R8 2.05538 0.00002 0.00000 -0.00000 -0.00000 2.05538 R9 4.14010 -0.00378 0.00000 0.01822 0.01822 4.15832 R10 2.07541 0.00000 0.00000 0.00005 0.00005 2.07546 R11 2.06504 0.00001 0.00000 0.00009 0.00009 2.06512 R12 2.06631 -0.00000 0.00000 -0.00006 -0.00006 2.06625 R13 3.40465 -0.00001 0.00000 -0.00044 -0.00044 3.40422 R14 3.39770 -0.00007 0.00000 -0.00059 -0.00059 3.39711 A1 1.97436 0.00001 0.00000 0.00012 0.00012 1.97448 A2 1.91708 0.00003 0.00000 0.00046 0.00046 1.91754 A3 1.93374 -0.00003 0.00000 -0.00049 -0.00049 1.93325 A4 1.87387 -0.00000 0.00000 0.00049 0.00049 1.87436 A5 1.89826 -0.00000 0.00000 -0.00036 -0.00036 1.89790 A6 1.86223 -0.00001 0.00000 -0.00021 -0.00021 1.86202 A7 2.20982 0.00004 0.00000 0.00086 0.00086 2.21068 A8 2.02521 -0.00001 0.00000 -0.00059 -0.00060 2.02461 A9 2.04334 -0.00002 0.00000 0.00007 0.00007 2.04340 A10 2.18648 0.00076 0.00000 0.00202 0.00201 2.18849 A11 2.03303 -0.00004 0.00000 0.00089 0.00088 2.03390 A12 1.69085 -0.00299 0.00000 -0.00579 -0.00579 1.68507 A13 2.01471 -0.00048 0.00000 -0.00002 -0.00003 2.01468 A14 1.74593 0.00179 0.00000 -0.00067 -0.00066 1.74526 A15 1.55515 0.00050 0.00000 -0.00221 -0.00221 1.55294 A16 1.92094 0.00001 0.00000 -0.00001 -0.00001 1.92093 A17 1.92309 -0.00001 0.00000 -0.00015 -0.00015 1.92294 A18 1.96042 -0.00001 0.00000 0.00045 0.00045 1.96087 A19 1.88807 -0.00001 0.00000 -0.00042 -0.00042 1.88765 A20 1.88512 -0.00000 0.00000 0.00001 0.00001 1.88512 A21 1.88421 0.00002 0.00000 0.00010 0.00010 1.88431 A22 1.90487 0.00013 0.00000 -0.00051 -0.00051 1.90435 A23 1.93799 0.00026 0.00000 -0.00030 -0.00030 1.93769 A24 1.88869 0.00006 0.00000 -0.00023 -0.00023 1.88845 D1 -0.46396 0.00021 0.00000 0.01252 0.01252 -0.45144 D2 2.78672 0.00009 0.00000 0.00868 0.00868 2.79540 D3 1.62937 0.00023 0.00000 0.01354 0.01354 1.64292 D4 -1.40314 0.00012 0.00000 0.00971 0.00971 -1.39343 D5 -2.60077 0.00023 0.00000 0.01327 0.01327 -2.58750 D6 0.64991 0.00011 0.00000 0.00944 0.00944 0.65935 D7 0.25093 -0.00031 0.00000 -0.00774 -0.00774 0.24319 D8 3.04499 0.00043 0.00000 0.00220 0.00220 3.04719 D9 -1.62489 -0.00052 0.00000 -0.00308 -0.00308 -1.62797 D10 -3.00074 -0.00019 0.00000 -0.00391 -0.00391 -3.00465 D11 -0.20668 0.00055 0.00000 0.00603 0.00604 -0.20065 D12 1.40662 -0.00040 0.00000 0.00075 0.00075 1.40738 D13 1.42289 0.00108 0.00000 0.01496 0.01496 1.43785 D14 -2.77957 0.00107 0.00000 0.01434 0.01434 -2.76523 D15 -0.67817 0.00108 0.00000 0.01466 0.01466 -0.66351 D16 -1.37438 0.00028 0.00000 0.00496 0.00496 -1.36942 D17 0.70635 0.00027 0.00000 0.00434 0.00434 0.71068 D18 2.80775 0.00028 0.00000 0.00466 0.00466 2.81240 D19 -3.01179 -0.00106 0.00000 0.00778 0.00778 -3.00401 D20 -0.93106 -0.00107 0.00000 0.00716 0.00716 -0.92390 D21 1.17034 -0.00106 0.00000 0.00748 0.00748 1.17782 D22 -1.14922 0.00009 0.00000 0.00124 0.00124 -1.14798 D23 0.93136 0.00039 0.00000 0.00045 0.00045 0.93180 D24 2.90447 -0.00029 0.00000 0.00113 0.00113 2.90560 D25 -1.29814 0.00002 0.00000 0.00034 0.00034 -1.29780 D26 0.88537 -0.00002 0.00000 0.00161 0.00162 0.88699 D27 2.96595 0.00029 0.00000 0.00082 0.00083 2.96677 Item Value Threshold Converged? Maximum Force 0.003777 0.000015 NO RMS Force 0.000798 0.000010 NO Maximum Displacement 0.017747 0.000060 NO RMS Displacement 0.005462 0.000040 NO Predicted change in Energy= 1.295809D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020917 -0.050487 0.014497 2 6 0 0.055135 -0.047877 1.504736 3 6 0 1.139128 0.221644 2.297436 4 6 0 2.425712 0.852177 1.831435 5 1 0 2.317480 1.944423 1.792455 6 1 0 3.235111 0.614799 2.526255 7 1 0 2.722179 0.506154 0.837491 8 1 0 0.958314 0.266426 3.369025 9 6 0 1.800171 -1.863605 2.535997 10 17 0 0.554817 -2.774404 3.465890 11 17 0 2.003669 -2.662357 0.938434 12 1 0 -0.852199 -0.384145 2.003547 13 1 0 0.781122 0.594848 -0.433638 14 1 0 0.192504 -1.074153 -0.363100 15 1 0 -0.964311 0.259075 -0.352081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490634 0.000000 3 C 2.556611 1.369691 0.000000 4 C 3.146285 2.556651 1.506661 0.000000 5 H 3.523493 3.028241 2.147438 1.098288 0.000000 6 H 4.133107 3.405126 2.144778 1.092817 1.774376 7 H 2.878191 2.804512 2.172196 1.093412 1.773233 8 H 3.497428 2.095255 1.087659 2.204664 2.673683 9 C 3.579260 2.721308 2.200489 2.874575 3.914274 10 Cl 4.429095 3.395549 3.268486 4.395882 5.307984 11 Cl 3.406879 3.309530 3.303298 3.650687 4.695769 12 H 2.197722 1.088644 2.102078 3.507537 3.938738 13 H 1.093249 2.167359 2.779607 2.810952 3.022786 14 H 1.104497 2.135632 3.107030 3.676132 4.274779 15 H 1.095847 2.140387 3.383164 4.075754 4.267269 6 7 8 9 10 6 H 0.000000 7 H 1.768284 0.000000 8 H 2.452637 3.094730 0.000000 9 C 2.863849 3.057904 2.437149 0.000000 10 Cl 4.421943 4.729482 3.069013 1.801434 0.000000 11 Cl 3.844135 3.250524 3.946937 1.797671 2.915435 12 H 4.239954 3.863741 2.359180 3.083403 3.135518 13 H 3.844922 2.321925 3.820930 3.987628 5.158428 14 H 4.523094 3.215282 4.038858 3.407725 4.205149 15 H 5.103577 3.881537 4.188457 4.526491 5.107508 11 12 13 14 15 11 Cl 0.000000 12 H 3.805351 0.000000 13 H 3.739864 3.092901 0.000000 14 H 2.738010 2.677412 1.771161 0.000000 15 H 4.359942 2.444440 1.779306 1.765174 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.981943 0.622991 -1.414847 2 6 0 -1.287656 -0.620096 -0.973609 3 6 0 -1.154609 -1.069693 0.313331 4 6 0 -1.928906 -0.558830 1.500559 5 1 0 -2.912788 -1.044772 1.546081 6 1 0 -1.393694 -0.786230 2.425808 7 1 0 -2.087386 0.522262 1.459647 8 1 0 -0.693445 -2.046362 0.441583 9 6 0 0.800811 -0.138914 0.703379 10 17 0 2.039736 -0.902405 -0.358370 11 17 0 0.760347 1.621748 0.342753 12 1 0 -0.757887 -1.171548 -1.748457 13 1 0 -2.761357 0.948923 -0.720962 14 1 0 -1.253360 1.448266 -1.504296 15 1 0 -2.427669 0.487882 -2.406792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528886 1.1752727 1.0331803 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 421.5529498299 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 3.79D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000675 0.000633 0.001199 Ang= -0.17 deg. 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) = -1115.61149642 A.U. after 9 cycles NFock= 9 Conv=0.90D-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 -0.000038671 0.000240605 0.000053701 2 6 0.002343271 -0.002774158 0.001304294 3 6 -0.000314946 -0.000124832 -0.000125047 4 6 0.000142318 -0.000241033 0.000014574 5 1 0.000054951 0.000011167 0.000147082 6 1 0.000028734 -0.000112337 -0.000055469 7 1 -0.000091845 0.000122212 -0.000065140 8 1 0.000104721 0.000245459 0.000027735 9 6 -0.002553033 0.002750524 -0.001422171 10 17 0.000055499 0.000001008 0.000056536 11 17 0.000220409 0.000039860 0.000077242 12 1 0.000071008 -0.000175766 0.000003046 13 1 0.000103534 -0.000109654 -0.000011088 14 1 -0.000168804 -0.000034024 -0.000013442 15 1 0.000042853 0.000160967 0.000008148 ------------------------------------------------------------------- Cartesian Forces: Max 0.002774158 RMS 0.000837788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003469227 RMS 0.000733447 Search for a saddle point. Step number 39 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02169 0.00015 0.00186 0.00845 0.01257 Eigenvalues --- 0.01590 0.02826 0.04653 0.04748 0.04770 Eigenvalues --- 0.05345 0.05926 0.06174 0.07078 0.09605 Eigenvalues --- 0.11192 0.11646 0.12515 0.12743 0.13756 Eigenvalues --- 0.13827 0.15296 0.15938 0.16911 0.19337 Eigenvalues --- 0.20047 0.22651 0.26477 0.30203 0.30612 Eigenvalues --- 0.33636 0.33823 0.34184 0.34398 0.34695 Eigenvalues --- 0.35108 0.35251 0.35828 0.40826 Eigenvectors required to have negative eigenvalues: R9 A14 D17 D18 D16 1 -0.85150 0.16105 0.15524 0.15380 0.15253 D25 A12 A15 A23 D23 1 0.12478 -0.12435 0.12203 0.12134 0.11626 RFO step: Lambda0=6.113281999D-04 Lambda=-6.32549794D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.087 Iteration 1 RMS(Cart)= 0.00589977 RMS(Int)= 0.00002155 Iteration 2 RMS(Cart)= 0.00002367 RMS(Int)= 0.00000351 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81689 -0.00004 0.00000 0.00036 0.00036 2.81725 R2 2.06594 0.00001 0.00000 -0.00012 -0.00012 2.06582 R3 2.08720 0.00001 0.00000 -0.00030 -0.00030 2.08689 R4 2.07085 0.00000 0.00000 0.00017 0.00017 2.07102 R5 2.58834 -0.00211 0.00000 -0.00155 -0.00155 2.58679 R6 2.05724 -0.00000 0.00000 0.00004 0.00004 2.05727 R7 2.84718 0.00001 0.00000 -0.00055 -0.00055 2.84663 R8 2.05538 0.00002 0.00000 0.00001 0.00001 2.05538 R9 4.15832 -0.00347 0.00000 0.01817 0.01817 4.17649 R10 2.07546 0.00000 0.00000 0.00005 0.00005 2.07551 R11 2.06512 0.00001 0.00000 0.00010 0.00010 2.06522 R12 2.06625 -0.00000 0.00000 -0.00006 -0.00006 2.06619 R13 3.40422 -0.00001 0.00000 -0.00045 -0.00045 3.40376 R14 3.39711 -0.00006 0.00000 -0.00061 -0.00061 3.39650 A1 1.97448 0.00001 0.00000 0.00014 0.00014 1.97462 A2 1.91754 0.00003 0.00000 0.00045 0.00045 1.91799 A3 1.93325 -0.00003 0.00000 -0.00050 -0.00050 1.93275 A4 1.87436 -0.00000 0.00000 0.00050 0.00050 1.87487 A5 1.89790 -0.00000 0.00000 -0.00037 -0.00037 1.89752 A6 1.86202 -0.00000 0.00000 -0.00021 -0.00021 1.86181 A7 2.21068 0.00004 0.00000 0.00091 0.00091 2.21159 A8 2.02461 -0.00000 0.00000 -0.00063 -0.00063 2.02398 A9 2.04340 -0.00002 0.00000 0.00005 0.00004 2.04345 A10 2.18849 0.00069 0.00000 0.00204 0.00203 2.19052 A11 2.03390 -0.00004 0.00000 0.00082 0.00080 2.03470 A12 1.68507 -0.00274 0.00000 -0.00577 -0.00577 1.67930 A13 2.01468 -0.00044 0.00000 -0.00011 -0.00012 2.01456 A14 1.74526 0.00164 0.00000 -0.00059 -0.00058 1.74468 A15 1.55294 0.00046 0.00000 -0.00211 -0.00211 1.55083 A16 1.92093 0.00001 0.00000 -0.00002 -0.00002 1.92090 A17 1.92294 -0.00001 0.00000 -0.00019 -0.00019 1.92275 A18 1.96087 -0.00000 0.00000 0.00048 0.00048 1.96135 A19 1.88765 -0.00001 0.00000 -0.00043 -0.00043 1.88722 A20 1.88512 -0.00000 0.00000 0.00002 0.00002 1.88514 A21 1.88431 0.00002 0.00000 0.00011 0.00011 1.88442 A22 1.90435 0.00012 0.00000 -0.00048 -0.00048 1.90387 A23 1.93769 0.00024 0.00000 -0.00027 -0.00027 1.93742 A24 1.88845 0.00005 0.00000 -0.00022 -0.00022 1.88823 D1 -0.45144 0.00020 0.00000 0.01321 0.01321 -0.43823 D2 2.79540 0.00009 0.00000 0.00944 0.00944 2.80484 D3 1.64292 0.00022 0.00000 0.01426 0.01426 1.65718 D4 -1.39343 0.00011 0.00000 0.01049 0.01049 -1.38293 D5 -2.58750 0.00022 0.00000 0.01397 0.01397 -2.57353 D6 0.65935 0.00011 0.00000 0.01020 0.01020 0.66955 D7 0.24319 -0.00029 0.00000 -0.00754 -0.00755 0.23564 D8 3.04719 0.00039 0.00000 0.00219 0.00219 3.04938 D9 -1.62797 -0.00048 0.00000 -0.00299 -0.00299 -1.63096 D10 -3.00465 -0.00017 0.00000 -0.00378 -0.00378 -3.00843 D11 -0.20065 0.00050 0.00000 0.00595 0.00596 -0.19469 D12 1.40738 -0.00037 0.00000 0.00078 0.00078 1.40816 D13 1.43785 0.00100 0.00000 0.01583 0.01583 1.45368 D14 -2.76523 0.00099 0.00000 0.01516 0.01516 -2.75006 D15 -0.66351 0.00100 0.00000 0.01550 0.01550 -0.64801 D16 -1.36942 0.00027 0.00000 0.00604 0.00604 -1.36338 D17 0.71068 0.00025 0.00000 0.00537 0.00538 0.71606 D18 2.81240 0.00027 0.00000 0.00571 0.00571 2.81811 D19 -3.00401 -0.00096 0.00000 0.00873 0.00872 -2.99528 D20 -0.92390 -0.00097 0.00000 0.00806 0.00806 -0.91584 D21 1.17782 -0.00096 0.00000 0.00840 0.00839 1.18622 D22 -1.14798 0.00008 0.00000 0.00118 0.00118 -1.14680 D23 0.93180 0.00036 0.00000 0.00044 0.00044 0.93224 D24 2.90560 -0.00026 0.00000 0.00100 0.00099 2.90659 D25 -1.29780 0.00002 0.00000 0.00025 0.00025 -1.29755 D26 0.88699 -0.00001 0.00000 0.00154 0.00154 0.88854 D27 2.96677 0.00027 0.00000 0.00080 0.00080 2.96757 Item Value Threshold Converged? Maximum Force 0.003469 0.000015 NO RMS Force 0.000733 0.000010 NO Maximum Displacement 0.019562 0.000060 NO RMS Displacement 0.005903 0.000040 NO Predicted change in Energy=-2.395642D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021330 -0.053251 0.014175 2 6 0 0.056437 -0.048869 1.504579 3 6 0 1.138003 0.227345 2.296872 4 6 0 2.425419 0.856176 1.831804 5 1 0 2.321353 1.949124 1.801318 6 1 0 3.235714 0.610871 2.522897 7 1 0 2.718142 0.516505 0.834599 8 1 0 0.957902 0.270078 3.368668 9 6 0 1.800376 -1.867509 2.536473 10 17 0 0.552811 -2.777189 3.464031 11 17 0 2.004411 -2.665444 0.938931 12 1 0 -0.850252 -0.386461 2.003712 13 1 0 0.785982 0.585693 -0.435391 14 1 0 0.183901 -1.078551 -0.362508 15 1 0 -0.961781 0.264000 -0.351780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490824 0.000000 3 C 2.556638 1.368871 0.000000 4 C 3.148091 2.557002 1.506372 0.000000 5 H 3.534614 3.034778 2.147188 1.098315 0.000000 6 H 4.131224 3.402944 2.144428 1.092868 1.774163 7 H 2.875850 2.802356 2.172256 1.093380 1.773241 8 H 3.497761 2.095041 1.087662 2.204329 2.671101 9 C 3.580297 2.722789 2.210104 2.881961 3.921551 10 Cl 4.427621 3.395523 3.275964 4.401383 5.313229 11 Cl 3.407541 3.310744 3.311026 3.657360 4.705147 12 H 2.197486 1.088663 2.101394 3.507666 3.943983 13 H 1.093184 2.167576 2.778055 2.810887 3.036310 14 H 1.104337 2.136002 3.112551 3.685455 4.291580 15 H 1.095937 2.140262 3.380205 4.073308 4.272522 6 7 8 9 10 6 H 0.000000 7 H 1.768371 0.000000 8 H 2.453547 3.095267 0.000000 9 C 2.864044 3.069559 2.443684 0.000000 10 Cl 4.422969 4.738249 3.075554 1.801194 0.000000 11 Cl 3.841783 3.262683 3.951720 1.797351 2.914749 12 H 4.237846 3.862073 2.358722 3.082720 3.133162 13 H 3.841001 2.313202 3.820998 3.984867 5.154497 14 H 4.526949 3.224849 4.042221 3.411676 4.202841 15 H 5.099318 3.874672 4.186520 4.529331 5.109133 11 12 13 14 15 11 Cl 0.000000 12 H 3.804816 0.000000 13 H 3.734063 3.093794 0.000000 14 H 2.743397 2.673473 1.771305 0.000000 15 H 4.364158 2.446197 1.779087 1.764978 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.976846 0.630056 -1.416885 2 6 0 -1.287772 -0.615778 -0.974584 3 6 0 -1.163897 -1.070237 0.310690 4 6 0 -1.936798 -0.558329 1.498011 5 1 0 -2.918610 -1.048067 1.547989 6 1 0 -1.398265 -0.780963 2.422552 7 1 0 -2.099703 0.521964 1.454306 8 1 0 -0.703416 -2.047199 0.439190 9 6 0 0.802194 -0.140835 0.704715 10 17 0 2.038776 -0.905614 -0.358430 11 17 0 0.765885 1.620036 0.346268 12 1 0 -0.756862 -1.167312 -1.748619 13 1 0 -2.751516 0.962676 -0.720968 14 1 0 -1.244233 1.450784 -1.513035 15 1 0 -2.427913 0.493674 -2.406337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9515031 1.1734198 1.0316859 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 421.3549962171 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 3.78D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000753 0.000629 0.001208 Ang= -0.18 deg. 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) = -1115.61149871 A.U. after 9 cycles NFock= 9 Conv=0.90D-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 -0.000040199 0.000222650 0.000050770 2 6 0.002163264 -0.002547180 0.001203608 3 6 -0.000317843 -0.000107063 -0.000136558 4 6 0.000131496 -0.000229203 0.000015526 5 1 0.000053410 0.000008825 0.000145231 6 1 0.000028023 -0.000110409 -0.000055449 7 1 -0.000089472 0.000121055 -0.000062630 8 1 0.000093696 0.000234778 0.000023404 9 6 -0.002325043 0.002521832 -0.001294147 10 17 0.000049170 0.000000321 0.000052235 11 17 0.000202866 0.000034881 0.000069194 12 1 0.000069720 -0.000170316 0.000003482 13 1 0.000099945 -0.000105607 -0.000010722 14 1 -0.000161800 -0.000029726 -0.000011014 15 1 0.000042768 0.000155163 0.000007071 ------------------------------------------------------------------- Cartesian Forces: Max 0.002547180 RMS 0.000768887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003172518 RMS 0.000671243 Search for a saddle point. Step number 40 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02174 0.00017 0.00186 0.00845 0.01257 Eigenvalues --- 0.01590 0.02825 0.04653 0.04747 0.04767 Eigenvalues --- 0.05344 0.05924 0.06164 0.07078 0.09601 Eigenvalues --- 0.11190 0.11642 0.12515 0.12743 0.13749 Eigenvalues --- 0.13826 0.15295 0.15937 0.16902 0.19336 Eigenvalues --- 0.20046 0.22647 0.26475 0.30203 0.30612 Eigenvalues --- 0.33636 0.33822 0.34184 0.34398 0.34695 Eigenvalues --- 0.35108 0.35251 0.35828 0.40825 Eigenvectors required to have negative eigenvalues: R9 A14 D17 D18 D16 1 0.85146 -0.16092 -0.15554 -0.15413 -0.15292 D25 A12 A15 A23 D23 1 -0.12446 0.12408 -0.12229 -0.12122 -0.11595 RFO step: Lambda0=5.122794783D-04 Lambda=-5.61436456D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.091 Iteration 1 RMS(Cart)= 0.00636514 RMS(Int)= 0.00002554 Iteration 2 RMS(Cart)= 0.00002772 RMS(Int)= 0.00000338 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81725 -0.00004 0.00000 0.00034 0.00034 2.81759 R2 2.06582 0.00001 0.00000 -0.00013 -0.00013 2.06569 R3 2.08689 0.00001 0.00000 -0.00031 -0.00031 2.08658 R4 2.07102 0.00000 0.00000 0.00018 0.00018 2.07120 R5 2.58679 -0.00194 0.00000 -0.00150 -0.00150 2.58529 R6 2.05727 -0.00000 0.00000 0.00004 0.00004 2.05731 R7 2.84663 0.00001 0.00000 -0.00055 -0.00055 2.84608 R8 2.05538 0.00002 0.00000 0.00002 0.00002 2.05540 R9 4.17649 -0.00317 0.00000 0.01811 0.01811 4.19460 R10 2.07551 -0.00000 0.00000 0.00005 0.00005 2.07556 R11 2.06522 0.00001 0.00000 0.00011 0.00011 2.06533 R12 2.06619 -0.00000 0.00000 -0.00007 -0.00007 2.06612 R13 3.40376 -0.00001 0.00000 -0.00046 -0.00046 3.40330 R14 3.39650 -0.00005 0.00000 -0.00062 -0.00062 3.39588 A1 1.97462 0.00001 0.00000 0.00017 0.00016 1.97479 A2 1.91799 0.00002 0.00000 0.00044 0.00044 1.91843 A3 1.93275 -0.00003 0.00000 -0.00052 -0.00052 1.93223 A4 1.87487 -0.00000 0.00000 0.00051 0.00051 1.87538 A5 1.89752 -0.00000 0.00000 -0.00038 -0.00038 1.89714 A6 1.86181 -0.00000 0.00000 -0.00021 -0.00021 1.86159 A7 2.21159 0.00003 0.00000 0.00095 0.00095 2.21254 A8 2.02398 -0.00000 0.00000 -0.00067 -0.00067 2.02331 A9 2.04345 -0.00002 0.00000 0.00002 0.00002 2.04347 A10 2.19052 0.00063 0.00000 0.00206 0.00205 2.19257 A11 2.03470 -0.00004 0.00000 0.00075 0.00073 2.03544 A12 1.67930 -0.00250 0.00000 -0.00577 -0.00577 1.67353 A13 2.01456 -0.00040 0.00000 -0.00020 -0.00021 2.01436 A14 1.74468 0.00150 0.00000 -0.00050 -0.00049 1.74419 A15 1.55083 0.00042 0.00000 -0.00201 -0.00201 1.54882 A16 1.92090 0.00001 0.00000 -0.00004 -0.00004 1.92086 A17 1.92275 -0.00001 0.00000 -0.00022 -0.00022 1.92253 A18 1.96135 -0.00000 0.00000 0.00052 0.00052 1.96188 A19 1.88722 -0.00001 0.00000 -0.00044 -0.00044 1.88678 A20 1.88514 -0.00000 0.00000 0.00003 0.00003 1.88517 A21 1.88442 0.00002 0.00000 0.00012 0.00012 1.88455 A22 1.90387 0.00010 0.00000 -0.00045 -0.00045 1.90343 A23 1.93742 0.00022 0.00000 -0.00024 -0.00024 1.93718 A24 1.88823 0.00005 0.00000 -0.00021 -0.00021 1.88803 D1 -0.43823 0.00019 0.00000 0.01389 0.01389 -0.42434 D2 2.80484 0.00009 0.00000 0.01018 0.01018 2.81503 D3 1.65718 0.00021 0.00000 0.01497 0.01496 1.67214 D4 -1.38293 0.00011 0.00000 0.01126 0.01126 -1.37168 D5 -2.57353 0.00021 0.00000 0.01466 0.01466 -2.55887 D6 0.66955 0.00011 0.00000 0.01095 0.01095 0.68050 D7 0.23564 -0.00027 0.00000 -0.00736 -0.00737 0.22828 D8 3.04938 0.00036 0.00000 0.00217 0.00217 3.05155 D9 -1.63096 -0.00044 0.00000 -0.00292 -0.00292 -1.63388 D10 -3.00843 -0.00016 0.00000 -0.00365 -0.00365 -3.01208 D11 -0.19469 0.00046 0.00000 0.00588 0.00588 -0.18881 D12 1.40816 -0.00033 0.00000 0.00079 0.00080 1.40895 D13 1.45368 0.00092 0.00000 0.01677 0.01677 1.47045 D14 -2.75006 0.00091 0.00000 0.01606 0.01606 -2.73400 D15 -0.64801 0.00092 0.00000 0.01641 0.01641 -0.63159 D16 -1.36338 0.00025 0.00000 0.00719 0.00719 -1.35619 D17 0.71606 0.00024 0.00000 0.00648 0.00648 0.72254 D18 2.81811 0.00025 0.00000 0.00683 0.00683 2.82495 D19 -2.99528 -0.00087 0.00000 0.00974 0.00974 -2.98554 D20 -0.91584 -0.00089 0.00000 0.00903 0.00903 -0.90681 D21 1.18622 -0.00087 0.00000 0.00938 0.00938 1.19560 D22 -1.14680 0.00007 0.00000 0.00112 0.00112 -1.14568 D23 0.93224 0.00033 0.00000 0.00043 0.00043 0.93267 D24 2.90659 -0.00024 0.00000 0.00086 0.00085 2.90745 D25 -1.29755 0.00002 0.00000 0.00017 0.00016 -1.29739 D26 0.88854 -0.00001 0.00000 0.00146 0.00146 0.89000 D27 2.96757 0.00025 0.00000 0.00077 0.00078 2.96835 Item Value Threshold Converged? Maximum Force 0.003173 0.000015 NO RMS Force 0.000671 0.000010 NO Maximum Displacement 0.021520 0.000060 NO RMS Displacement 0.006369 0.000040 NO Predicted change in Energy=-4.917338D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021757 -0.056219 0.013785 2 6 0 0.057769 -0.049894 1.504343 3 6 0 1.136880 0.233052 2.296238 4 6 0 2.425088 0.860338 1.832218 5 1 0 2.325398 1.953943 1.811229 6 1 0 3.236389 0.606382 2.519081 7 1 0 2.713738 0.527893 0.831435 8 1 0 0.957413 0.273861 3.368224 9 6 0 1.800598 -1.871356 2.536962 10 17 0 0.550910 -2.779929 3.462267 11 17 0 2.005231 -2.668575 0.939507 12 1 0 -0.848272 -0.388788 2.003815 13 1 0 0.791245 0.575687 -0.437309 14 1 0 0.174554 -1.083239 -0.361822 15 1 0 -0.958948 0.269361 -0.351593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491006 0.000000 3 C 2.556710 1.368078 0.000000 4 C 3.150043 2.557386 1.506081 0.000000 5 H 3.546592 3.041658 2.146922 1.098340 0.000000 6 H 4.129093 3.400591 2.144055 1.092925 1.773945 7 H 2.873412 2.800146 2.172340 1.093346 1.773252 8 H 3.498094 2.094810 1.087671 2.203937 2.668012 9 C 3.581259 2.724239 2.219685 2.889429 3.928742 10 Cl 4.426130 3.395548 3.283450 4.406943 5.318296 11 Cl 3.408157 3.311969 3.318763 3.664210 4.714878 12 H 2.197219 1.088683 2.100720 3.507798 3.949387 13 H 1.093116 2.167799 2.776534 2.810911 3.051088 14 H 1.104173 2.136355 3.118329 3.695430 4.309612 15 H 1.096032 2.140125 3.377102 4.070624 4.278147 6 7 8 9 10 6 H 0.000000 7 H 1.768467 0.000000 8 H 2.454658 3.095885 0.000000 9 C 2.863739 3.082051 2.450288 0.000000 10 Cl 4.423630 4.747714 3.082162 1.800949 0.000000 11 Cl 3.838769 3.275831 3.956578 1.797023 2.914064 12 H 4.235602 3.860401 2.358223 3.082007 3.130870 13 H 3.836655 2.303904 3.821098 3.981595 5.150205 14 H 4.530923 3.235284 4.045718 3.415859 4.200483 15 H 5.094625 3.867171 4.184435 4.532274 5.111102 11 12 13 14 15 11 Cl 0.000000 12 H 3.804295 0.000000 13 H 3.727549 3.094724 0.000000 14 H 2.749205 2.669209 1.771452 0.000000 15 H 4.368611 2.448133 1.778864 1.764783 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.971639 0.637472 -1.418825 2 6 0 -1.287929 -0.611221 -0.975649 3 6 0 -1.173226 -1.070726 0.307837 4 6 0 -1.944777 -0.558140 1.495375 5 1 0 -2.924051 -1.052472 1.550235 6 1 0 -1.402449 -0.775387 2.419047 7 1 0 -2.113029 0.521176 1.448749 8 1 0 -0.713536 -2.048066 0.436364 9 6 0 0.803539 -0.142890 0.705989 10 17 0 2.037797 -0.908814 -0.358615 11 17 0 0.771479 1.618239 0.350053 12 1 0 -0.755912 -1.162748 -1.748958 13 1 0 -2.740994 0.977132 -0.720522 14 1 0 -1.234849 1.453338 -1.522267 15 1 0 -2.428690 0.499832 -2.405459 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9500951 1.1715473 1.0301765 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 421.1555849724 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 3.76D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000838 0.000629 0.001219 Ang= -0.18 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -1115.61150353 A.U. after 11 cycles NFock= 11 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 -0.000041487 0.000204925 0.000047474 2 6 0.001989679 -0.002328252 0.001106446 3 6 -0.000319167 -0.000088575 -0.000145766 4 6 0.000120578 -0.000217451 0.000015817 5 1 0.000051703 0.000006350 0.000142584 6 1 0.000027212 -0.000107777 -0.000055007 7 1 -0.000086801 0.000119512 -0.000059952 8 1 0.000083272 0.000222608 0.000019232 9 6 -0.002105615 0.002300900 -0.001170842 10 17 0.000042875 -0.000000414 0.000048003 11 17 0.000185449 0.000029697 0.000061043 12 1 0.000067938 -0.000163703 0.000003896 13 1 0.000095879 -0.000101052 -0.000010214 14 1 -0.000153954 -0.000025221 -0.000008662 15 1 0.000042439 0.000148452 0.000005948 ------------------------------------------------------------------- Cartesian Forces: Max 0.002328252 RMS 0.000702448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002886194 RMS 0.000611362 Search for a saddle point. Step number 41 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.02174 0.00019 0.00186 0.00845 0.01257 Eigenvalues --- 0.01590 0.02821 0.04652 0.04746 0.04765 Eigenvalues --- 0.05344 0.05923 0.06154 0.07079 0.09599 Eigenvalues --- 0.11188 0.11638 0.12515 0.12742 0.13742 Eigenvalues --- 0.13826 0.15294 0.15936 0.16894 0.19335 Eigenvalues --- 0.20045 0.22641 0.26473 0.30203 0.30612 Eigenvalues --- 0.33636 0.33822 0.34184 0.34398 0.34695 Eigenvalues --- 0.35108 0.35250 0.35828 0.40818 Eigenvectors required to have negative eigenvalues: R9 A14 D17 D18 D16 1 0.85186 -0.16071 -0.15519 -0.15379 -0.15256 D25 A12 A15 A23 D23 1 -0.12423 0.12362 -0.12237 -0.12113 -0.11561 RFO step: Lambda0=4.252249343D-04 Lambda=-4.98869212D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.096 Iteration 1 RMS(Cart)= 0.00685309 RMS(Int)= 0.00003015 Iteration 2 RMS(Cart)= 0.00003242 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81759 -0.00003 0.00000 0.00033 0.00033 2.81792 R2 2.06569 0.00001 0.00000 -0.00013 -0.00013 2.06556 R3 2.08658 0.00001 0.00000 -0.00032 -0.00032 2.08627 R4 2.07120 0.00000 0.00000 0.00019 0.00019 2.07139 R5 2.58529 -0.00177 0.00000 -0.00145 -0.00145 2.58385 R6 2.05731 -0.00000 0.00000 0.00004 0.00004 2.05736 R7 2.84608 0.00000 0.00000 -0.00056 -0.00056 2.84552 R8 2.05540 0.00001 0.00000 0.00003 0.00003 2.05543 R9 4.19460 -0.00289 0.00000 0.01802 0.01802 4.21262 R10 2.07556 -0.00000 0.00000 0.00004 0.00004 2.07561 R11 2.06533 0.00001 0.00000 0.00012 0.00012 2.06545 R12 2.06612 -0.00000 0.00000 -0.00007 -0.00007 2.06605 R13 3.40330 -0.00000 0.00000 -0.00047 -0.00047 3.40283 R14 3.39588 -0.00005 0.00000 -0.00063 -0.00063 3.39526 A1 1.97479 0.00001 0.00000 0.00018 0.00018 1.97497 A2 1.91843 0.00002 0.00000 0.00043 0.00043 1.91886 A3 1.93223 -0.00002 0.00000 -0.00053 -0.00053 1.93170 A4 1.87538 -0.00000 0.00000 0.00052 0.00052 1.87590 A5 1.89714 -0.00000 0.00000 -0.00039 -0.00039 1.89674 A6 1.86159 -0.00000 0.00000 -0.00021 -0.00021 1.86138 A7 2.21254 0.00003 0.00000 0.00100 0.00100 2.21353 A8 2.02331 -0.00000 0.00000 -0.00070 -0.00071 2.02260 A9 2.04347 -0.00002 0.00000 -0.00000 -0.00000 2.04346 A10 2.19257 0.00057 0.00000 0.00208 0.00207 2.19464 A11 2.03544 -0.00004 0.00000 0.00068 0.00066 2.03610 A12 1.67353 -0.00227 0.00000 -0.00579 -0.00578 1.66774 A13 2.01436 -0.00036 0.00000 -0.00028 -0.00029 2.01407 A14 1.74419 0.00137 0.00000 -0.00039 -0.00038 1.74380 A15 1.54882 0.00038 0.00000 -0.00192 -0.00192 1.54690 A16 1.92086 0.00000 0.00000 -0.00006 -0.00006 1.92080 A17 1.92253 -0.00001 0.00000 -0.00026 -0.00026 1.92228 A18 1.96188 -0.00000 0.00000 0.00057 0.00057 1.96244 A19 1.88678 -0.00001 0.00000 -0.00045 -0.00045 1.88632 A20 1.88517 -0.00000 0.00000 0.00004 0.00004 1.88521 A21 1.88455 0.00002 0.00000 0.00014 0.00014 1.88468 A22 1.90343 0.00009 0.00000 -0.00042 -0.00042 1.90301 A23 1.93718 0.00021 0.00000 -0.00020 -0.00020 1.93698 A24 1.88803 0.00004 0.00000 -0.00020 -0.00020 1.88783 D1 -0.42434 0.00018 0.00000 0.01457 0.01457 -0.40977 D2 2.81503 0.00009 0.00000 0.01090 0.01090 2.82593 D3 1.67214 0.00020 0.00000 0.01566 0.01566 1.68780 D4 -1.37168 0.00011 0.00000 0.01199 0.01199 -1.35968 D5 -2.55887 0.00020 0.00000 0.01534 0.01534 -2.54352 D6 0.68050 0.00010 0.00000 0.01168 0.01168 0.69218 D7 0.22828 -0.00025 0.00000 -0.00720 -0.00720 0.22108 D8 3.05155 0.00032 0.00000 0.00214 0.00214 3.05369 D9 -1.63388 -0.00040 0.00000 -0.00286 -0.00286 -1.63674 D10 -3.01208 -0.00015 0.00000 -0.00353 -0.00353 -3.01561 D11 -0.18881 0.00042 0.00000 0.00581 0.00581 -0.18300 D12 1.40895 -0.00030 0.00000 0.00081 0.00081 1.40976 D13 1.47045 0.00085 0.00000 0.01780 0.01780 1.48825 D14 -2.73400 0.00083 0.00000 0.01704 0.01704 -2.71696 D15 -0.63159 0.00085 0.00000 0.01742 0.01742 -0.61418 D16 -1.35619 0.00023 0.00000 0.00841 0.00841 -1.34778 D17 0.72254 0.00022 0.00000 0.00766 0.00766 0.73020 D18 2.82495 0.00023 0.00000 0.00803 0.00803 2.83298 D19 -2.98554 -0.00079 0.00000 0.01082 0.01082 -2.97472 D20 -0.90681 -0.00080 0.00000 0.01007 0.01007 -0.89674 D21 1.19560 -0.00079 0.00000 0.01044 0.01044 1.20604 D22 -1.14568 0.00006 0.00000 0.00105 0.00105 -1.14463 D23 0.93267 0.00030 0.00000 0.00042 0.00042 0.93309 D24 2.90745 -0.00022 0.00000 0.00071 0.00071 2.90816 D25 -1.29739 0.00002 0.00000 0.00008 0.00008 -1.29731 D26 0.89000 -0.00001 0.00000 0.00138 0.00138 0.89138 D27 2.96835 0.00023 0.00000 0.00075 0.00075 2.96910 Item Value Threshold Converged? Maximum Force 0.002886 0.000015 NO RMS Force 0.000611 0.000010 NO Maximum Displacement 0.023631 0.000060 NO RMS Displacement 0.006856 0.000040 NO Predicted change in Energy=-7.396897D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022206 -0.059402 0.013330 2 6 0 0.059139 -0.050964 1.504028 3 6 0 1.135764 0.238770 2.295531 4 6 0 2.424717 0.864671 1.832672 5 1 0 2.329638 1.958862 1.822253 6 1 0 3.237144 0.601296 2.514743 7 1 0 2.708933 0.540398 0.827987 8 1 0 0.956852 0.277777 3.367691 9 6 0 1.800820 -1.875135 2.537464 10 17 0 0.549084 -2.782596 3.460604 11 17 0 2.006109 -2.671759 0.940170 12 1 0 -0.846248 -0.391144 2.003860 13 1 0 0.796888 0.564830 -0.439388 14 1 0 0.164499 -1.088201 -0.361041 15 1 0 -0.955795 0.275115 -0.351525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491180 0.000000 3 C 2.556827 1.367312 0.000000 4 C 3.152139 2.557802 1.505786 0.000000 5 H 3.559471 3.048906 2.146635 1.098363 0.000000 6 H 4.126671 3.398043 2.143659 1.092988 1.773723 7 H 2.870876 2.797883 2.172447 1.093309 1.773265 8 H 3.498427 2.094564 1.087684 2.203487 2.664388 9 C 3.582124 2.725627 2.229221 2.896984 3.935823 10 Cl 4.424600 3.395593 3.290934 4.412565 5.323156 11 Cl 3.408711 3.313185 3.326512 3.671257 4.724975 12 H 2.196924 1.088706 2.100056 3.507932 3.954966 13 H 1.093047 2.168027 2.775056 2.811048 3.067191 14 H 1.104005 2.136691 3.124354 3.706032 4.328878 15 H 1.096132 2.139976 3.373847 4.067697 4.284202 6 7 8 9 10 6 H 0.000000 7 H 1.768576 0.000000 8 H 2.455995 3.096587 0.000000 9 C 2.862910 3.095446 2.456947 0.000000 10 Cl 4.423918 4.757932 3.088818 1.800699 0.000000 11 Cl 3.835050 3.290061 3.961510 1.796692 2.913382 12 H 4.233205 3.858725 2.357681 3.081223 3.128594 13 H 3.831848 2.294068 3.821235 3.977808 5.145543 14 H 4.534939 3.246577 4.049341 3.420256 4.198078 15 H 5.089462 3.858997 4.182199 4.535280 5.113373 11 12 13 14 15 11 Cl 0.000000 12 H 3.803758 0.000000 13 H 3.720336 3.095681 0.000000 14 H 2.755419 2.664630 1.771599 0.000000 15 H 4.373261 2.450252 1.778639 1.764591 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.966296 0.645258 -1.420667 2 6 0 -1.288097 -0.606402 -0.976808 3 6 0 -1.182596 -1.071157 0.304759 4 6 0 -1.952867 -0.558282 1.492629 5 1 0 -2.929087 -1.058056 1.552814 6 1 0 -1.406265 -0.769458 2.415263 7 1 0 -2.127462 0.519851 1.442937 8 1 0 -0.723803 -2.048960 0.433084 9 6 0 0.804830 -0.145087 0.707202 10 17 0 2.036790 -0.912011 -0.358922 11 17 0 0.777133 1.616353 0.354124 12 1 0 -0.754990 -1.157822 -1.749475 13 1 0 -2.729780 0.992273 -0.719649 14 1 0 -1.225206 1.455956 -1.531942 15 1 0 -2.429937 0.506412 -2.404164 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9486636 1.1696625 1.0286552 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 420.9552370471 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 3.75D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.000927 0.000633 0.001230 Ang= -0.19 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -1115.61151082 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 -0.000042563 0.000187476 0.000043898 2 6 0.001821105 -0.002116600 0.001011915 3 6 -0.000318414 -0.000069649 -0.000152361 4 6 0.000109656 -0.000205554 0.000015317 5 1 0.000049834 0.000003784 0.000139128 6 1 0.000026273 -0.000104417 -0.000054106 7 1 -0.000083838 0.000117507 -0.000057069 8 1 0.000073457 0.000209011 0.000015282 9 6 -0.001893985 0.002087034 -0.001051800 10 17 0.000036605 -0.000001240 0.000043865 11 17 0.000168174 0.000024360 0.000052833 12 1 0.000065695 -0.000155959 0.000004273 13 1 0.000091388 -0.000096025 -0.000009589 14 1 -0.000145245 -0.000020564 -0.000006374 15 1 0.000041858 0.000140838 0.000004788 ------------------------------------------------------------------- Cartesian Forces: Max 0.002116600 RMS 0.000638168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002609278 RMS 0.000553533 Search for a saddle point. Step number 42 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.02173 0.00023 0.00186 0.00845 0.01257 Eigenvalues --- 0.01590 0.02817 0.04652 0.04745 0.04763 Eigenvalues --- 0.05344 0.05922 0.06145 0.07078 0.09596 Eigenvalues --- 0.11186 0.11634 0.12514 0.12742 0.13735 Eigenvalues --- 0.13826 0.15294 0.15934 0.16885 0.19334 Eigenvalues --- 0.20045 0.22634 0.26471 0.30202 0.30612 Eigenvalues --- 0.33636 0.33822 0.34184 0.34397 0.34695 Eigenvalues --- 0.35108 0.35250 0.35828 0.40809 Eigenvectors required to have negative eigenvalues: R9 A14 D17 D18 D16 1 -0.85245 0.16051 0.15441 0.15302 0.15173 D25 A12 A15 A23 D23 1 0.12411 -0.12317 0.12239 0.12109 0.11532 RFO step: Lambda0=3.484515964D-04 Lambda=-4.42399775D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.102 Iteration 1 RMS(Cart)= 0.00737375 RMS(Int)= 0.00003555 Iteration 2 RMS(Cart)= 0.00003796 RMS(Int)= 0.00000316 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81792 -0.00003 0.00000 0.00031 0.00031 2.81823 R2 2.06556 0.00001 0.00000 -0.00013 -0.00013 2.06543 R3 2.08627 0.00000 0.00000 -0.00033 -0.00033 2.08594 R4 2.07139 0.00000 0.00000 0.00020 0.00020 2.07159 R5 2.58385 -0.00161 0.00000 -0.00140 -0.00140 2.58245 R6 2.05736 -0.00000 0.00000 0.00004 0.00004 2.05740 R7 2.84552 -0.00000 0.00000 -0.00057 -0.00057 2.84496 R8 2.05543 0.00001 0.00000 0.00003 0.00003 2.05546 R9 4.21262 -0.00261 0.00000 0.01791 0.01791 4.23053 R10 2.07561 -0.00000 0.00000 0.00004 0.00004 2.07564 R11 2.06545 0.00001 0.00000 0.00013 0.00013 2.06558 R12 2.06605 -0.00000 0.00000 -0.00008 -0.00008 2.06598 R13 3.40283 -0.00000 0.00000 -0.00047 -0.00047 3.40235 R14 3.39526 -0.00004 0.00000 -0.00063 -0.00063 3.39462 A1 1.97497 0.00000 0.00000 0.00020 0.00020 1.97517 A2 1.91886 0.00002 0.00000 0.00042 0.00042 1.91927 A3 1.93170 -0.00002 0.00000 -0.00054 -0.00054 1.93116 A4 1.87590 -0.00000 0.00000 0.00053 0.00053 1.87643 A5 1.89674 -0.00000 0.00000 -0.00040 -0.00040 1.89634 A6 1.86138 -0.00000 0.00000 -0.00021 -0.00021 1.86118 A7 2.21353 0.00003 0.00000 0.00104 0.00104 2.21458 A8 2.02260 -0.00000 0.00000 -0.00074 -0.00074 2.02186 A9 2.04346 -0.00002 0.00000 -0.00003 -0.00003 2.04343 A10 2.19464 0.00052 0.00000 0.00211 0.00210 2.19674 A11 2.03610 -0.00004 0.00000 0.00061 0.00060 2.03670 A12 1.66774 -0.00206 0.00000 -0.00583 -0.00582 1.66192 A13 2.01407 -0.00032 0.00000 -0.00037 -0.00038 2.01369 A14 1.74380 0.00124 0.00000 -0.00027 -0.00026 1.74354 A15 1.54690 0.00035 0.00000 -0.00183 -0.00183 1.54506 A16 1.92080 0.00000 0.00000 -0.00009 -0.00009 1.92072 A17 1.92228 -0.00001 0.00000 -0.00029 -0.00029 1.92198 A18 1.96244 -0.00000 0.00000 0.00061 0.00061 1.96306 A19 1.88632 -0.00001 0.00000 -0.00047 -0.00047 1.88585 A20 1.88521 -0.00000 0.00000 0.00005 0.00005 1.88525 A21 1.88468 0.00002 0.00000 0.00015 0.00015 1.88484 A22 1.90301 0.00008 0.00000 -0.00039 -0.00039 1.90262 A23 1.93698 0.00019 0.00000 -0.00015 -0.00015 1.93683 A24 1.88783 0.00004 0.00000 -0.00019 -0.00019 1.88763 D1 -0.40977 0.00017 0.00000 0.01525 0.01525 -0.39453 D2 2.82593 0.00008 0.00000 0.01162 0.01162 2.83755 D3 1.68780 0.00019 0.00000 0.01635 0.01635 1.70415 D4 -1.35968 0.00010 0.00000 0.01272 0.01272 -1.34696 D5 -2.54352 0.00018 0.00000 0.01603 0.01603 -2.52749 D6 0.69218 0.00010 0.00000 0.01240 0.01240 0.70458 D7 0.22108 -0.00023 0.00000 -0.00704 -0.00705 0.21403 D8 3.05369 0.00029 0.00000 0.00211 0.00211 3.05580 D9 -1.63674 -0.00036 0.00000 -0.00283 -0.00282 -1.63956 D10 -3.01561 -0.00014 0.00000 -0.00341 -0.00341 -3.01902 D11 -0.18300 0.00038 0.00000 0.00574 0.00575 -0.17725 D12 1.40976 -0.00027 0.00000 0.00081 0.00081 1.41057 D13 1.48825 0.00077 0.00000 0.01893 0.01893 1.50718 D14 -2.71696 0.00076 0.00000 0.01812 0.01812 -2.69884 D15 -0.61418 0.00077 0.00000 0.01852 0.01852 -0.59565 D16 -1.34778 0.00022 0.00000 0.00974 0.00974 -1.33804 D17 0.73020 0.00021 0.00000 0.00893 0.00893 0.73913 D18 2.83298 0.00022 0.00000 0.00933 0.00933 2.84231 D19 -2.97472 -0.00071 0.00000 0.01200 0.01200 -2.96272 D20 -0.89674 -0.00072 0.00000 0.01119 0.01119 -0.88555 D21 1.20604 -0.00071 0.00000 0.01160 0.01160 1.21764 D22 -1.14463 0.00005 0.00000 0.00098 0.00098 -1.14365 D23 0.93309 0.00027 0.00000 0.00041 0.00041 0.93350 D24 2.90816 -0.00020 0.00000 0.00056 0.00056 2.90872 D25 -1.29731 0.00002 0.00000 -0.00001 -0.00001 -1.29732 D26 0.89138 -0.00000 0.00000 0.00129 0.00129 0.89267 D27 2.96910 0.00021 0.00000 0.00072 0.00072 2.96982 Item Value Threshold Converged? Maximum Force 0.002609 0.000015 NO RMS Force 0.000554 0.000010 NO Maximum Displacement 0.025943 0.000060 NO RMS Displacement 0.007377 0.000040 NO Predicted change in Energy=-9.792831D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022684 -0.062816 0.012808 2 6 0 0.060558 -0.052092 1.503634 3 6 0 1.134658 0.244502 2.294749 4 6 0 2.424307 0.869188 1.833163 5 1 0 2.334105 1.963861 1.834478 6 1 0 3.237984 0.595568 2.509800 7 1 0 2.703686 0.554127 0.824242 8 1 0 0.956224 0.281833 3.367066 9 6 0 1.801023 -1.878837 2.537982 10 17 0 0.547304 -2.785167 3.459052 11 17 0 2.007025 -2.675007 0.940930 12 1 0 -0.844167 -0.393547 2.003846 13 1 0 0.802898 0.553105 -0.441622 14 1 0 0.153759 -1.093427 -0.360162 15 1 0 -0.952299 0.281227 -0.351585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491345 0.000000 3 C 2.556988 1.366574 0.000000 4 C 3.154381 2.558253 1.505486 0.000000 5 H 3.573313 3.056557 2.146326 1.098384 0.000000 6 H 4.123905 3.395272 2.143239 1.093058 1.773495 7 H 2.868243 2.795569 2.172581 1.093269 1.773279 8 H 3.498761 2.094303 1.087702 2.202978 2.660188 9 C 3.582866 2.726921 2.238699 2.904634 3.942768 10 Cl 4.423011 3.395627 3.298406 4.418254 5.327773 11 Cl 3.409188 3.314371 3.334274 3.678522 4.735452 12 H 2.196599 1.088729 2.099400 3.508070 3.960741 13 H 1.092977 2.168260 2.773630 2.811320 3.084713 14 H 1.103833 2.137008 3.130618 3.717247 4.349409 15 H 1.096238 2.139817 3.370433 4.064516 4.290754 6 7 8 9 10 6 H 0.000000 7 H 1.768699 0.000000 8 H 2.457593 3.097373 0.000000 9 C 2.861526 3.109826 2.463647 0.000000 10 Cl 4.423823 4.768972 3.095507 1.800449 0.000000 11 Cl 3.830571 3.305489 3.966513 1.796358 2.912707 12 H 4.230638 3.857048 2.357099 3.080328 3.126286 13 H 3.826530 2.283727 3.821413 3.973491 5.140491 14 H 4.538924 3.258739 4.053088 3.424849 4.195624 15 H 5.083778 3.850100 4.179811 4.538310 5.115910 11 12 13 14 15 11 Cl 0.000000 12 H 3.803176 0.000000 13 H 3.712422 3.096657 0.000000 14 H 2.762034 2.659742 1.771747 0.000000 15 H 4.378072 2.452564 1.778409 1.764402 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.960786 0.653442 -1.422407 2 6 0 -1.288247 -0.601295 -0.978071 3 6 0 -1.192009 -1.071529 0.301438 4 6 0 -1.961098 -0.558778 1.489746 5 1 0 -2.933683 -1.064913 1.555728 6 1 0 -1.409730 -0.763119 2.411166 7 1 0 -2.143124 0.517931 1.436825 8 1 0 -0.734215 -2.049877 0.429325 9 6 0 0.806051 -0.147435 0.708352 10 17 0 2.035746 -0.915208 -0.359352 11 17 0 0.782847 1.614374 0.358506 12 1 0 -0.754051 -1.152493 -1.750176 13 1 0 -2.717847 1.008098 -0.718364 14 1 0 -1.215296 1.458666 -1.542023 15 1 0 -2.431597 0.513473 -2.402450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9472069 1.1677727 1.0271252 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 420.7544404522 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 3.73D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.001023 0.000640 0.001243 Ang= -0.20 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -1115.61152051 A.U. after 10 cycles NFock= 10 Conv=0.82D-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 -0.000043495 0.000170379 0.000040053 2 6 0.001657435 -0.001911126 0.000920128 3 6 -0.000316125 -0.000050490 -0.000156766 4 6 0.000098564 -0.000193500 0.000014068 5 1 0.000047752 0.000001084 0.000134787 6 1 0.000025250 -0.000100273 -0.000052705 7 1 -0.000080494 0.000114849 -0.000054024 8 1 0.000064236 0.000193871 0.000011455 9 6 -0.001689436 0.001879552 -0.000936573 10 17 0.000030365 -0.000002137 0.000039826 11 17 0.000151037 0.000018955 0.000044570 12 1 0.000063004 -0.000147120 0.000004609 13 1 0.000086512 -0.000090479 -0.000008889 14 1 -0.000135581 -0.000015862 -0.000004134 15 1 0.000040975 0.000132295 0.000003596 ------------------------------------------------------------------- Cartesian Forces: Max 0.001911126 RMS 0.000575855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002340924 RMS 0.000497569 Search for a saddle point. Step number 43 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.02173 0.00027 0.00186 0.00845 0.01257 Eigenvalues --- 0.01590 0.02813 0.04651 0.04744 0.04761 Eigenvalues --- 0.05343 0.05921 0.06135 0.07077 0.09593 Eigenvalues --- 0.11184 0.11629 0.12514 0.12741 0.13727 Eigenvalues --- 0.13826 0.15293 0.15933 0.16876 0.19333 Eigenvalues --- 0.20045 0.22627 0.26469 0.30202 0.30611 Eigenvalues --- 0.33635 0.33821 0.34184 0.34397 0.34694 Eigenvalues --- 0.35108 0.35250 0.35828 0.40804 Eigenvectors required to have negative eigenvalues: R9 A14 D17 D18 D16 1 -0.85310 0.16037 0.15325 0.15183 0.15048 D25 A12 A15 A23 D23 1 0.12412 -0.12288 0.12242 0.12108 0.11512 RFO step: Lambda0=2.807424193D-04 Lambda=-3.89752045D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.110 Iteration 1 RMS(Cart)= 0.00792282 RMS(Int)= 0.00004181 Iteration 2 RMS(Cart)= 0.00004439 RMS(Int)= 0.00000307 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81823 -0.00003 0.00000 0.00030 0.00030 2.81853 R2 2.06543 0.00001 0.00000 -0.00013 -0.00013 2.06529 R3 2.08594 0.00000 0.00000 -0.00033 -0.00033 2.08561 R4 2.07159 0.00000 0.00000 0.00021 0.00021 2.07180 R5 2.58245 -0.00146 0.00000 -0.00135 -0.00135 2.58110 R6 2.05740 -0.00000 0.00000 0.00005 0.00005 2.05745 R7 2.84496 -0.00001 0.00000 -0.00058 -0.00058 2.84438 R8 2.05546 0.00001 0.00000 0.00004 0.00004 2.05550 R9 4.23053 -0.00234 0.00000 0.01777 0.01777 4.24830 R10 2.07564 -0.00000 0.00000 0.00003 0.00003 2.07568 R11 2.06558 0.00001 0.00000 0.00015 0.00015 2.06573 R12 2.06598 -0.00000 0.00000 -0.00008 -0.00008 2.06590 R13 3.40235 0.00000 0.00000 -0.00047 -0.00047 3.40188 R14 3.39462 -0.00003 0.00000 -0.00063 -0.00063 3.39399 A1 1.97517 0.00000 0.00000 0.00022 0.00022 1.97539 A2 1.91927 0.00002 0.00000 0.00041 0.00041 1.91968 A3 1.93116 -0.00002 0.00000 -0.00055 -0.00055 1.93062 A4 1.87643 0.00000 0.00000 0.00053 0.00053 1.87696 A5 1.89634 -0.00000 0.00000 -0.00041 -0.00041 1.89593 A6 1.86118 -0.00000 0.00000 -0.00020 -0.00020 1.86098 A7 2.21458 0.00002 0.00000 0.00109 0.00109 2.21566 A8 2.02186 0.00000 0.00000 -0.00077 -0.00077 2.02109 A9 2.04343 -0.00002 0.00000 -0.00006 -0.00006 2.04338 A10 2.19674 0.00046 0.00000 0.00214 0.00213 2.19887 A11 2.03670 -0.00004 0.00000 0.00055 0.00053 2.03723 A12 1.66192 -0.00184 0.00000 -0.00589 -0.00588 1.65604 A13 2.01369 -0.00029 0.00000 -0.00046 -0.00046 2.01322 A14 1.74354 0.00111 0.00000 -0.00013 -0.00013 1.74342 A15 1.54506 0.00031 0.00000 -0.00175 -0.00175 1.54331 A16 1.92072 0.00000 0.00000 -0.00011 -0.00011 1.92060 A17 1.92198 -0.00001 0.00000 -0.00033 -0.00033 1.92166 A18 1.96306 -0.00000 0.00000 0.00066 0.00066 1.96372 A19 1.88585 -0.00000 0.00000 -0.00048 -0.00049 1.88537 A20 1.88525 -0.00000 0.00000 0.00005 0.00005 1.88531 A21 1.88484 0.00001 0.00000 0.00018 0.00018 1.88501 A22 1.90262 0.00007 0.00000 -0.00036 -0.00036 1.90225 A23 1.93683 0.00017 0.00000 -0.00008 -0.00008 1.93675 A24 1.88763 0.00003 0.00000 -0.00018 -0.00018 1.88745 D1 -0.39453 0.00016 0.00000 0.01592 0.01592 -0.37861 D2 2.83755 0.00008 0.00000 0.01231 0.01231 2.84986 D3 1.70415 0.00017 0.00000 0.01703 0.01703 1.72118 D4 -1.34696 0.00009 0.00000 0.01342 0.01342 -1.33354 D5 -2.52749 0.00017 0.00000 0.01671 0.01671 -2.51079 D6 0.70458 0.00009 0.00000 0.01310 0.01310 0.71767 D7 0.21403 -0.00021 0.00000 -0.00691 -0.00691 0.20712 D8 3.05580 0.00026 0.00000 0.00207 0.00207 3.05787 D9 -1.63956 -0.00033 0.00000 -0.00281 -0.00281 -1.64237 D10 -3.01902 -0.00013 0.00000 -0.00329 -0.00329 -3.02232 D11 -0.17725 0.00034 0.00000 0.00569 0.00569 -0.17156 D12 1.41057 -0.00024 0.00000 0.00081 0.00081 1.41138 D13 1.50718 0.00070 0.00000 0.02017 0.02017 1.52735 D14 -2.69884 0.00069 0.00000 0.01930 0.01930 -2.67953 D15 -0.59565 0.00070 0.00000 0.01974 0.01974 -0.57591 D16 -1.33804 0.00020 0.00000 0.01116 0.01116 -1.32689 D17 0.73913 0.00019 0.00000 0.01029 0.01029 0.74941 D18 2.84231 0.00020 0.00000 0.01072 0.01072 2.85303 D19 -2.96272 -0.00063 0.00000 0.01328 0.01327 -2.94944 D20 -0.88555 -0.00064 0.00000 0.01241 0.01240 -0.87314 D21 1.21764 -0.00063 0.00000 0.01284 0.01284 1.23048 D22 -1.14365 0.00005 0.00000 0.00091 0.00091 -1.14274 D23 0.93350 0.00024 0.00000 0.00040 0.00040 0.93390 D24 2.90872 -0.00018 0.00000 0.00042 0.00041 2.90913 D25 -1.29732 0.00001 0.00000 -0.00009 -0.00009 -1.29741 D26 0.89267 -0.00000 0.00000 0.00120 0.00121 0.89388 D27 2.96982 0.00019 0.00000 0.00070 0.00070 2.97053 Item Value Threshold Converged? Maximum Force 0.002341 0.000015 NO RMS Force 0.000498 0.000010 NO Maximum Displacement 0.028450 0.000060 NO RMS Displacement 0.007926 0.000040 NO Predicted change in Energy=-1.203242D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023201 -0.066472 0.012220 2 6 0 0.062035 -0.053293 1.503159 3 6 0 1.133568 0.250253 2.293886 4 6 0 2.423857 0.873899 1.833683 5 1 0 2.338831 1.968912 1.847985 6 1 0 3.238916 0.589156 2.504164 7 1 0 2.697956 0.569182 0.820192 8 1 0 0.955536 0.286033 3.366346 9 6 0 1.801183 -1.882449 2.538517 10 17 0 0.545534 -2.787610 3.457619 11 17 0 2.007956 -2.678331 0.941796 12 1 0 -0.842014 -0.396019 2.003778 13 1 0 0.809253 0.540510 -0.444003 14 1 0 0.142374 -1.098904 -0.359182 15 1 0 -0.948437 0.287653 -0.351780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491502 0.000000 3 C 2.557192 1.365860 0.000000 4 C 3.156766 2.558737 1.505180 0.000000 5 H 3.588170 3.064640 2.145990 1.098402 0.000000 6 H 4.120734 3.392245 2.142793 1.093136 1.773260 7 H 2.865517 2.793205 2.172739 1.093227 1.773294 8 H 3.499095 2.094028 1.087725 2.202410 2.655374 9 C 3.583457 2.728079 2.248104 2.912382 3.949542 10 Cl 4.421334 3.395611 3.305854 4.424016 5.332104 11 Cl 3.409570 3.315503 3.342051 3.686024 4.746316 12 H 2.196246 1.088753 2.098751 3.508210 3.966730 13 H 1.092907 2.168497 2.772268 2.811751 3.103731 14 H 1.103656 2.137305 3.137111 3.729045 4.371213 15 H 1.096349 2.139648 3.366852 4.061071 4.297875 6 7 8 9 10 6 H 0.000000 7 H 1.768841 0.000000 8 H 2.459485 3.098241 0.000000 9 C 2.859560 3.125273 2.470371 0.000000 10 Cl 4.423339 4.780898 3.102211 1.800200 0.000000 11 Cl 3.825274 3.322231 3.971584 1.796023 2.912041 12 H 4.227877 3.855369 2.356474 3.079270 3.123884 13 H 3.820644 2.272930 3.821638 3.968637 5.135035 14 H 4.542782 3.271763 4.056950 3.429614 4.193118 15 H 5.077523 3.840437 4.177268 4.541317 5.118663 11 12 13 14 15 11 Cl 0.000000 12 H 3.802509 0.000000 13 H 3.703817 3.097644 0.000000 14 H 2.769031 2.654552 1.771892 0.000000 15 H 4.382996 2.455073 1.778178 1.764217 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.955076 0.662040 -1.424048 2 6 0 -1.288344 -0.595883 -0.979439 3 6 0 -1.201466 -1.071838 0.297860 4 6 0 -1.969500 -0.559639 1.486701 5 1 0 -2.937800 -1.073116 1.558979 6 1 0 -1.412872 -0.756292 2.406722 7 1 0 -2.160134 0.515362 1.430356 8 1 0 -0.744769 -2.050812 0.425076 9 6 0 0.807185 -0.149941 0.709439 10 17 0 2.034655 -0.918413 -0.359900 11 17 0 0.788622 1.612297 0.363213 12 1 0 -0.753033 -1.146733 -1.751055 13 1 0 -2.705181 1.024584 -0.716695 14 1 0 -1.205112 1.461491 -1.552463 15 1 0 -2.433597 0.521060 -2.400328 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9457252 1.1658870 1.0255910 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 420.5539150866 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 3.71D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 -0.001122 0.000653 0.001257 Ang= -0.21 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -1115.61153245 A.U. after 11 cycles NFock= 11 Conv=0.40D-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 -0.000044232 0.000153593 0.000035744 2 6 0.001496798 -0.001710840 0.000830229 3 6 -0.000311311 -0.000031195 -0.000158258 4 6 0.000087428 -0.000181084 0.000012094 5 1 0.000045414 -0.000001716 0.000129400 6 1 0.000024075 -0.000095260 -0.000050782 7 1 -0.000076732 0.000111301 -0.000050850 8 1 0.000055647 0.000177068 0.000007718 9 6 -0.001491247 0.001677608 -0.000824464 10 17 0.000024262 -0.000003107 0.000035801 11 17 0.000134025 0.000013478 0.000036187 12 1 0.000059739 -0.000137139 0.000004894 13 1 0.000081307 -0.000084310 -0.000008126 14 1 -0.000124844 -0.000011205 -0.000001976 15 1 0.000039669 0.000122809 0.000002389 ------------------------------------------------------------------- Cartesian Forces: Max 0.001710840 RMS 0.000515132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002079985 RMS 0.000443129 Search for a saddle point. Step number 44 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 32 33 34 35 36 37 38 39 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.02174 0.00031 0.00186 0.00844 0.01257 Eigenvalues --- 0.01589 0.02810 0.04650 0.04743 0.04759 Eigenvalues --- 0.05343 0.05920 0.06125 0.07076 0.09589 Eigenvalues --- 0.11181 0.11625 0.12514 0.12741 0.13720 Eigenvalues --- 0.13825 0.15292 0.15932 0.16867 0.19333 Eigenvalues --- 0.20045 0.22621 0.26467 0.30201 0.30611 Eigenvalues --- 0.33635 0.33821 0.34184 0.34397 0.34694 Eigenvalues --- 0.35108 0.35250 0.35828 0.40803 Eigenvectors required to have negative eigenvalues: R9 A14 D17 D18 D16 1 0.85379 -0.16025 -0.15182 -0.15037 -0.14898 D25 A12 A15 A23 D23 1 -0.12418 0.12265 -0.12248 -0.12107 -0.11497 RFO step: Lambda0=2.214215203D-04 Lambda=-3.39197401D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.120 Iteration 1 RMS(Cart)= 0.00850096 RMS(Int)= 0.00004906 Iteration 2 RMS(Cart)= 0.00005185 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81853 -0.00003 0.00000 0.00028 0.00028 2.81881 R2 2.06529 0.00001 0.00000 -0.00013 -0.00013 2.06516 R3 2.08561 -0.00000 0.00000 -0.00035 -0.00035 2.08526 R4 2.07180 0.00000 0.00000 0.00022 0.00022 2.07202 R5 2.58110 -0.00131 0.00000 -0.00130 -0.00130 2.57980 R6 2.05745 -0.00000 0.00000 0.00005 0.00005 2.05749 R7 2.84438 -0.00001 0.00000 -0.00059 -0.00059 2.84379 R8 2.05550 0.00000 0.00000 0.00005 0.00005 2.05555 R9 4.24830 -0.00208 0.00000 0.01761 0.01761 4.26591 R10 2.07568 -0.00000 0.00000 0.00003 0.00003 2.07571 R11 2.06573 0.00001 0.00000 0.00016 0.00016 2.06589 R12 2.06590 -0.00000 0.00000 -0.00008 -0.00008 2.06581 R13 3.40188 0.00000 0.00000 -0.00046 -0.00046 3.40142 R14 3.39399 -0.00002 0.00000 -0.00063 -0.00063 3.39337 A1 1.97539 0.00000 0.00000 0.00024 0.00024 1.97563 A2 1.91968 0.00001 0.00000 0.00039 0.00039 1.92007 A3 1.93062 -0.00001 0.00000 -0.00055 -0.00055 1.93007 A4 1.87696 0.00000 0.00000 0.00053 0.00053 1.87749 A5 1.89593 -0.00000 0.00000 -0.00042 -0.00042 1.89550 A6 1.86098 0.00000 0.00000 -0.00019 -0.00019 1.86079 A7 2.21566 0.00002 0.00000 0.00113 0.00113 2.21680 A8 2.02109 0.00000 0.00000 -0.00080 -0.00080 2.02030 A9 2.04338 -0.00002 0.00000 -0.00008 -0.00008 2.04329 A10 2.19887 0.00041 0.00000 0.00218 0.00216 2.20103 A11 2.03723 -0.00004 0.00000 0.00049 0.00048 2.03771 A12 1.65604 -0.00164 0.00000 -0.00597 -0.00596 1.65008 A13 2.01322 -0.00025 0.00000 -0.00054 -0.00054 2.01268 A14 1.74342 0.00099 0.00000 0.00002 0.00003 1.74344 A15 1.54331 0.00027 0.00000 -0.00167 -0.00167 1.54165 A16 1.92060 -0.00000 0.00000 -0.00014 -0.00014 1.92046 A17 1.92166 -0.00001 0.00000 -0.00036 -0.00036 1.92129 A18 1.96372 0.00000 0.00000 0.00071 0.00071 1.96443 A19 1.88537 -0.00000 0.00000 -0.00050 -0.00050 1.88486 A20 1.88531 -0.00000 0.00000 0.00006 0.00006 1.88537 A21 1.88501 0.00001 0.00000 0.00020 0.00020 1.88521 A22 1.90225 0.00006 0.00000 -0.00034 -0.00034 1.90192 A23 1.93675 0.00016 0.00000 -0.00001 -0.00001 1.93674 A24 1.88745 0.00003 0.00000 -0.00018 -0.00018 1.88727 D1 -0.37861 0.00015 0.00000 0.01658 0.01658 -0.36202 D2 2.84986 0.00008 0.00000 0.01298 0.01298 2.86283 D3 1.72118 0.00016 0.00000 0.01770 0.01770 1.73888 D4 -1.33354 0.00009 0.00000 0.01409 0.01410 -1.31944 D5 -2.51079 0.00016 0.00000 0.01738 0.01737 -2.49341 D6 0.71767 0.00009 0.00000 0.01377 0.01377 0.73144 D7 0.20712 -0.00019 0.00000 -0.00681 -0.00681 0.20031 D8 3.05787 0.00023 0.00000 0.00202 0.00202 3.05989 D9 -1.64237 -0.00029 0.00000 -0.00283 -0.00282 -1.64520 D10 -3.02232 -0.00011 0.00000 -0.00319 -0.00319 -3.02551 D11 -0.17156 0.00031 0.00000 0.00563 0.00563 -0.16593 D12 1.41138 -0.00022 0.00000 0.00079 0.00079 1.41217 D13 1.52735 0.00063 0.00000 0.02154 0.02154 1.54889 D14 -2.67953 0.00062 0.00000 0.02060 0.02060 -2.65893 D15 -0.57591 0.00063 0.00000 0.02108 0.02108 -0.55483 D16 -1.32689 0.00018 0.00000 0.01268 0.01268 -1.31421 D17 0.74941 0.00017 0.00000 0.01174 0.01174 0.76116 D18 2.85303 0.00018 0.00000 0.01222 0.01222 2.86526 D19 -2.94944 -0.00055 0.00000 0.01465 0.01465 -2.93479 D20 -0.87314 -0.00056 0.00000 0.01372 0.01372 -0.85943 D21 1.23048 -0.00055 0.00000 0.01419 0.01419 1.24467 D22 -1.14274 0.00004 0.00000 0.00083 0.00083 -1.14191 D23 0.93390 0.00021 0.00000 0.00040 0.00040 0.93430 D24 2.90913 -0.00015 0.00000 0.00027 0.00027 2.90940 D25 -1.29741 0.00001 0.00000 -0.00016 -0.00017 -1.29758 D26 0.89388 0.00000 0.00000 0.00112 0.00112 0.89500 D27 2.97053 0.00017 0.00000 0.00068 0.00069 2.97121 Item Value Threshold Converged? Maximum Force 0.002080 0.000015 NO RMS Force 0.000443 0.000010 NO Maximum Displacement 0.031164 0.000060 NO RMS Displacement 0.008504 0.000040 NO Predicted change in Energy=-1.400679D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023770 -0.070384 0.011569 2 6 0 0.063581 -0.054585 1.502605 3 6 0 1.132496 0.256030 2.292942 4 6 0 2.423364 0.878813 1.834222 5 1 0 2.343858 1.973975 1.862858 6 1 0 3.239943 0.582012 2.497729 7 1 0 2.691688 0.585673 0.815832 8 1 0 0.954792 0.290384 3.365530 9 6 0 1.801274 -1.885956 2.539076 10 17 0 0.543735 -2.789896 3.456314 11 17 0 2.008886 -2.681736 0.942786 12 1 0 -0.839773 -0.398588 2.003656 13 1 0 0.815928 0.527053 -0.446520 14 1 0 0.130398 -1.104613 -0.358101 15 1 0 -0.944190 0.294336 -0.352117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491651 0.000000 3 C 2.557437 1.365172 0.000000 4 C 3.159287 2.559253 1.504866 0.000000 5 H 3.604093 3.073191 2.145624 1.098417 0.000000 6 H 4.117084 3.388924 2.142320 1.093222 1.773016 7 H 2.862698 2.790795 2.172923 1.093182 1.773310 8 H 3.499430 2.093741 1.087752 2.201785 2.649906 9 C 3.583869 2.729060 2.257421 2.920234 3.956100 10 Cl 4.419545 3.395505 3.313267 4.429855 5.336104 11 Cl 3.409841 3.316555 3.349843 3.693774 4.757560 12 H 2.195868 1.088778 2.098108 3.508350 3.972956 13 H 1.092837 2.168737 2.770978 2.812360 3.124321 14 H 1.103473 2.137580 3.143815 3.741383 4.394287 15 H 1.096464 2.139472 3.363098 4.057352 4.305643 6 7 8 9 10 6 H 0.000000 7 H 1.769003 0.000000 8 H 2.461715 3.099187 0.000000 9 C 2.856982 3.141871 2.477098 0.000000 10 Cl 4.422464 4.793779 3.108912 1.799955 0.000000 11 Cl 3.819084 3.340404 3.976719 1.795691 2.911389 12 H 4.224898 3.853688 2.355811 3.077998 3.121325 13 H 3.814114 2.261735 3.821913 3.963244 5.129167 14 H 4.546398 3.285634 4.060919 3.434524 4.190559 15 H 5.070635 3.829959 4.174571 4.544254 5.121578 11 12 13 14 15 11 Cl 0.000000 12 H 3.801720 0.000000 13 H 3.694543 3.098632 0.000000 14 H 2.776390 2.649075 1.772033 0.000000 15 H 4.387988 2.457786 1.777944 1.764039 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.949133 0.671048 -1.425595 2 6 0 -1.288349 -0.590159 -0.980908 3 6 0 -1.210968 -1.072081 0.294026 4 6 0 -1.978103 -0.560858 1.483470 5 1 0 -2.941388 -1.082723 1.562582 6 1 0 -1.415720 -0.748856 2.401900 7 1 0 -2.178619 0.512100 1.423459 8 1 0 -0.755460 -2.051754 0.420347 9 6 0 0.808213 -0.152604 0.710466 10 17 0 2.033509 -0.921631 -0.360555 11 17 0 0.794455 1.610123 0.368247 12 1 0 -0.751876 -1.140529 -1.752094 13 1 0 -2.691774 1.041693 -0.714682 14 1 0 -1.194654 1.464442 -1.563219 15 1 0 -2.435859 0.529190 -2.397814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9442211 1.1640145 1.0240566 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 420.3544005340 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 3.69D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 -0.001221 0.000670 0.001271 Ang= -0.22 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -1115.61154637 A.U. after 11 cycles NFock= 11 Conv=0.38D-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 -0.000044678 0.000137265 0.000031352 2 6 0.001338146 -0.001514360 0.000741725 3 6 -0.000304157 -0.000012419 -0.000157275 4 6 0.000076241 -0.000167872 0.000009329 5 1 0.000042773 -0.000004670 0.000122741 6 1 0.000022833 -0.000089320 -0.000048151 7 1 -0.000072502 0.000106584 -0.000047568 8 1 0.000047740 0.000158386 0.000004242 9 6 -0.001298594 0.001480208 -0.000715369 10 17 0.000018259 -0.000004148 0.000031888 11 17 0.000117114 0.000008138 0.000027986 12 1 0.000055994 -0.000125879 0.000005106 13 1 0.000075764 -0.000077494 -0.000007290 14 1 -0.000112893 -0.000006652 0.000000075 15 1 0.000037962 0.000112232 0.000001210 ------------------------------------------------------------------- Cartesian Forces: Max 0.001514360 RMS 0.000455682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001825411 RMS 0.000389958 Search for a saddle point. Step number 45 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.02175 0.00036 0.00186 0.00844 0.01257 Eigenvalues --- 0.01589 0.02807 0.04649 0.04741 0.04758 Eigenvalues --- 0.05343 0.05919 0.06116 0.07075 0.09586 Eigenvalues --- 0.11179 0.11620 0.12514 0.12740 0.13712 Eigenvalues --- 0.13825 0.15291 0.15931 0.16858 0.19332 Eigenvalues --- 0.20045 0.22614 0.26466 0.30201 0.30610 Eigenvalues --- 0.33635 0.33821 0.34184 0.34397 0.34694 Eigenvalues --- 0.35108 0.35250 0.35828 0.40802 Eigenvectors required to have negative eigenvalues: R9 A14 D17 D18 D16 1 0.85450 -0.16012 -0.15017 -0.14869 -0.14724 D25 A15 A12 A23 D23 1 -0.12426 -0.12255 0.12241 -0.12103 -0.11483 RFO step: Lambda0=1.699819999D-04 Lambda=-2.89424277D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.134 Iteration 1 RMS(Cart)= 0.00910848 RMS(Int)= 0.00005749 Iteration 2 RMS(Cart)= 0.00006052 RMS(Int)= 0.00000293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81881 -0.00003 0.00000 0.00027 0.00027 2.81908 R2 2.06516 0.00002 0.00000 -0.00013 -0.00013 2.06503 R3 2.08526 -0.00000 0.00000 -0.00036 -0.00036 2.08491 R4 2.07202 0.00000 0.00000 0.00023 0.00023 2.07224 R5 2.57980 -0.00117 0.00000 -0.00126 -0.00126 2.57854 R6 2.05749 -0.00000 0.00000 0.00005 0.00005 2.05754 R7 2.84379 -0.00001 0.00000 -0.00061 -0.00061 2.84318 R8 2.05555 0.00000 0.00000 0.00006 0.00006 2.05561 R9 4.26591 -0.00183 0.00000 0.01740 0.01740 4.28331 R10 2.07571 -0.00000 0.00000 0.00002 0.00002 2.07573 R11 2.06589 0.00001 0.00000 0.00018 0.00018 2.06607 R12 2.06581 -0.00000 0.00000 -0.00009 -0.00009 2.06573 R13 3.40142 0.00001 0.00000 -0.00045 -0.00045 3.40098 R14 3.39337 -0.00002 0.00000 -0.00062 -0.00062 3.39275 A1 1.97563 -0.00000 0.00000 0.00025 0.00025 1.97588 A2 1.92007 0.00001 0.00000 0.00038 0.00038 1.92045 A3 1.93007 -0.00001 0.00000 -0.00055 -0.00055 1.92951 A4 1.87749 0.00000 0.00000 0.00053 0.00053 1.87802 A5 1.89550 -0.00000 0.00000 -0.00043 -0.00043 1.89507 A6 1.86079 0.00000 0.00000 -0.00017 -0.00017 1.86062 A7 2.21680 0.00001 0.00000 0.00117 0.00117 2.21796 A8 2.02030 0.00001 0.00000 -0.00082 -0.00082 2.01948 A9 2.04329 -0.00001 0.00000 -0.00011 -0.00011 2.04318 A10 2.20103 0.00035 0.00000 0.00220 0.00219 2.20323 A11 2.03771 -0.00004 0.00000 0.00044 0.00042 2.03813 A12 1.65008 -0.00144 0.00000 -0.00608 -0.00607 1.64400 A13 2.01268 -0.00022 0.00000 -0.00061 -0.00062 2.01206 A14 1.74344 0.00087 0.00000 0.00019 0.00020 1.74364 A15 1.54165 0.00024 0.00000 -0.00160 -0.00160 1.54005 A16 1.92046 -0.00000 0.00000 -0.00017 -0.00017 1.92029 A17 1.92129 -0.00001 0.00000 -0.00040 -0.00040 1.92089 A18 1.96443 0.00000 0.00000 0.00076 0.00076 1.96518 A19 1.88486 -0.00000 0.00000 -0.00053 -0.00053 1.88434 A20 1.88537 0.00000 0.00000 0.00007 0.00007 1.88544 A21 1.88521 0.00001 0.00000 0.00023 0.00023 1.88544 A22 1.90192 0.00005 0.00000 -0.00031 -0.00031 1.90161 A23 1.93674 0.00014 0.00000 0.00007 0.00007 1.93681 A24 1.88727 0.00002 0.00000 -0.00017 -0.00017 1.88710 D1 -0.36202 0.00014 0.00000 0.01722 0.01722 -0.34480 D2 2.86283 0.00007 0.00000 0.01361 0.01361 2.87644 D3 1.73888 0.00014 0.00000 0.01833 0.01833 1.75722 D4 -1.31944 0.00008 0.00000 0.01472 0.01472 -1.30473 D5 -2.49341 0.00015 0.00000 0.01802 0.01801 -2.47540 D6 0.73144 0.00008 0.00000 0.01440 0.01440 0.74584 D7 0.20031 -0.00017 0.00000 -0.00673 -0.00674 0.19357 D8 3.05989 0.00020 0.00000 0.00196 0.00196 3.06184 D9 -1.64520 -0.00026 0.00000 -0.00287 -0.00287 -1.64807 D10 -3.02551 -0.00010 0.00000 -0.00310 -0.00311 -3.02862 D11 -0.16593 0.00027 0.00000 0.00558 0.00559 -0.16034 D12 1.41217 -0.00019 0.00000 0.00076 0.00076 1.41293 D13 1.54889 0.00056 0.00000 0.02304 0.02304 1.57193 D14 -2.65893 0.00055 0.00000 0.02203 0.02203 -2.63690 D15 -0.55483 0.00056 0.00000 0.02256 0.02256 -0.53227 D16 -1.31421 0.00017 0.00000 0.01432 0.01432 -1.29989 D17 0.76116 0.00016 0.00000 0.01331 0.01331 0.77447 D18 2.86526 0.00017 0.00000 0.01384 0.01384 2.87909 D19 -2.93479 -0.00048 0.00000 0.01614 0.01614 -2.91865 D20 -0.85943 -0.00049 0.00000 0.01514 0.01514 -0.84429 D21 1.24467 -0.00048 0.00000 0.01566 0.01566 1.26033 D22 -1.14191 0.00003 0.00000 0.00076 0.00076 -1.14115 D23 0.93430 0.00018 0.00000 0.00040 0.00040 0.93470 D24 2.90940 -0.00013 0.00000 0.00014 0.00013 2.90953 D25 -1.29758 0.00001 0.00000 -0.00022 -0.00023 -1.29780 D26 0.89500 0.00000 0.00000 0.00104 0.00104 0.89604 D27 2.97121 0.00015 0.00000 0.00068 0.00068 2.97189 Item Value Threshold Converged? Maximum Force 0.001825 0.000015 NO RMS Force 0.000390 0.000010 NO Maximum Displacement 0.034104 0.000060 NO RMS Displacement 0.009112 0.000040 NO Predicted change in Energy=-1.559121D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024403 -0.074559 0.010856 2 6 0 0.065204 -0.055984 1.501975 3 6 0 1.131443 0.261837 2.291913 4 6 0 2.422823 0.883938 1.834767 5 1 0 2.349232 1.978997 1.879187 6 1 0 3.241067 0.574085 2.490366 7 1 0 2.684818 0.603720 0.811155 8 1 0 0.954001 0.294891 3.364617 9 6 0 1.801268 -1.889342 2.539667 10 17 0 0.541863 -2.791992 3.455150 11 17 0 2.009793 -2.685235 0.943921 12 1 0 -0.837431 -0.401279 2.003485 13 1 0 0.822895 0.512758 -0.449155 14 1 0 0.117910 -1.110530 -0.356918 15 1 0 -0.939540 0.301212 -0.352606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491792 0.000000 3 C 2.557718 1.364507 0.000000 4 C 3.161927 2.559798 1.504544 0.000000 5 H 3.621130 3.082243 2.145226 1.098428 0.000000 6 H 4.112861 3.385263 2.141820 1.093317 1.772763 7 H 2.859781 2.788336 2.173132 1.093135 1.773329 8 H 3.499765 2.093444 1.087783 2.201103 2.643745 9 C 3.584072 2.729821 2.266631 2.928189 3.962391 10 Cl 4.417620 3.395267 3.320632 4.435776 5.339717 11 Cl 3.409986 3.317500 3.357649 3.701782 4.769172 12 H 2.195467 1.088803 2.097470 3.508490 3.979446 13 H 1.092767 2.168979 2.769769 2.813156 3.146544 14 H 1.103285 2.137833 3.150706 3.754199 4.418613 15 H 1.096584 2.139292 3.359167 4.053351 4.314149 6 7 8 9 10 6 H 0.000000 7 H 1.769191 0.000000 8 H 2.464333 3.100205 0.000000 9 C 2.853755 3.159711 2.483803 0.000000 10 Cl 4.421197 4.807684 3.115590 1.799718 0.000000 11 Cl 3.811914 3.360136 3.981911 1.795365 2.910753 12 H 4.221674 3.852001 2.355114 3.076452 3.118540 13 H 3.806849 2.250203 3.822239 3.957317 5.122885 14 H 4.549622 3.300313 4.064982 3.439542 4.187949 15 H 5.063044 3.818615 4.171724 4.547065 5.124594 11 12 13 14 15 11 Cl 0.000000 12 H 3.800765 0.000000 13 H 3.684636 3.099611 0.000000 14 H 2.784079 2.643335 1.772167 0.000000 15 H 4.392996 2.460708 1.777709 1.763870 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.942932 0.680448 -1.427057 2 6 0 -1.288223 -0.584125 -0.982470 3 6 0 -1.220509 -1.072250 0.289940 4 6 0 -1.986936 -0.562413 1.480028 5 1 0 -2.944385 -1.093776 1.566570 6 1 0 -1.418304 -0.740646 2.396670 7 1 0 -2.198714 0.508101 1.416043 8 1 0 -0.766277 -2.052689 0.415171 9 6 0 0.809116 -0.155417 0.711432 10 17 0 2.032299 -0.924873 -0.361296 11 17 0 0.800345 1.607854 0.373597 12 1 0 -0.750511 -1.133883 -1.753264 13 1 0 -2.677638 1.059361 -0.712374 14 1 0 -1.183929 1.467524 -1.574239 15 1 0 -2.438293 0.537863 -2.394933 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9427003 1.1621651 1.0225264 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 420.1568022888 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 3.67D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 -0.001313 0.000692 0.001285 Ang= -0.22 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -1115.61156190 A.U. after 11 cycles NFock= 11 Conv=0.37D-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 -0.000044541 0.000121340 0.000026616 2 6 0.001179535 -0.001320143 0.000653873 3 6 -0.000293558 0.000005506 -0.000153067 4 6 0.000065077 -0.000153569 0.000005822 5 1 0.000039780 -0.000007690 0.000114515 6 1 0.000021443 -0.000082279 -0.000044750 7 1 -0.000067803 0.000100513 -0.000044226 8 1 0.000040557 0.000137568 0.000000959 9 6 -0.001110777 0.001286310 -0.000608594 10 17 0.000012499 -0.000005223 0.000027976 11 17 0.000100275 0.000002865 0.000019960 12 1 0.000051597 -0.000113296 0.000005242 13 1 0.000069960 -0.000070015 -0.000006301 14 1 -0.000099695 -0.000002363 0.000001891 15 1 0.000035650 0.000100475 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.001320143 RMS 0.000397063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001575845 RMS 0.000337703 Search for a saddle point. Step number 46 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02177 0.00040 0.00186 0.00844 0.01257 Eigenvalues --- 0.01589 0.02805 0.04648 0.04739 0.04757 Eigenvalues --- 0.05343 0.05918 0.06106 0.07074 0.09582 Eigenvalues --- 0.11176 0.11615 0.12513 0.12739 0.13704 Eigenvalues --- 0.13825 0.15290 0.15929 0.16849 0.19331 Eigenvalues --- 0.20045 0.22608 0.26464 0.30201 0.30610 Eigenvalues --- 0.33635 0.33821 0.34184 0.34397 0.34694 Eigenvalues --- 0.35108 0.35250 0.35828 0.40802 Eigenvectors required to have negative eigenvalues: R9 A14 D17 D18 D16 1 0.85522 -0.15999 -0.14831 -0.14679 -0.14529 D25 A15 A12 A23 D23 1 -0.12436 -0.12264 0.12215 -0.12098 -0.11469 RFO step: Lambda0=1.259274508D-04 Lambda=-2.40276984D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.152 Iteration 1 RMS(Cart)= 0.00977048 RMS(Int)= 0.00006767 Iteration 2 RMS(Cart)= 0.00007101 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81908 -0.00002 0.00000 0.00025 0.00025 2.81933 R2 2.06503 0.00002 0.00000 -0.00013 -0.00013 2.06490 R3 2.08491 -0.00001 0.00000 -0.00037 -0.00037 2.08454 R4 2.07224 0.00000 0.00000 0.00023 0.00023 2.07248 R5 2.57854 -0.00103 0.00000 -0.00121 -0.00121 2.57733 R6 2.05754 -0.00000 0.00000 0.00005 0.00005 2.05759 R7 2.84318 -0.00002 0.00000 -0.00063 -0.00063 2.84255 R8 2.05561 -0.00000 0.00000 0.00006 0.00006 2.05568 R9 4.28331 -0.00158 0.00000 0.01716 0.01716 4.30047 R10 2.07573 -0.00001 0.00000 0.00001 0.00001 2.07574 R11 2.06607 0.00001 0.00000 0.00020 0.00020 2.06627 R12 2.06573 0.00000 0.00000 -0.00009 -0.00009 2.06563 R13 3.40098 0.00001 0.00000 -0.00043 -0.00043 3.40055 R14 3.39275 -0.00001 0.00000 -0.00060 -0.00060 3.39214 A1 1.97588 -0.00000 0.00000 0.00026 0.00026 1.97613 A2 1.92045 0.00001 0.00000 0.00036 0.00036 1.92080 A3 1.92951 -0.00001 0.00000 -0.00055 -0.00055 1.92897 A4 1.87802 0.00000 0.00000 0.00052 0.00052 1.87854 A5 1.89507 -0.00000 0.00000 -0.00044 -0.00044 1.89463 A6 1.86062 0.00000 0.00000 -0.00015 -0.00015 1.86047 A7 2.21796 0.00000 0.00000 0.00120 0.00120 2.21916 A8 2.01948 0.00001 0.00000 -0.00084 -0.00084 2.01864 A9 2.04318 -0.00001 0.00000 -0.00013 -0.00013 2.04305 A10 2.20323 0.00030 0.00000 0.00223 0.00222 2.20545 A11 2.03813 -0.00003 0.00000 0.00039 0.00038 2.03850 A12 1.64400 -0.00124 0.00000 -0.00621 -0.00620 1.63780 A13 2.01206 -0.00019 0.00000 -0.00069 -0.00069 2.01136 A14 1.74364 0.00075 0.00000 0.00038 0.00039 1.74403 A15 1.54005 0.00020 0.00000 -0.00154 -0.00154 1.53851 A16 1.92029 -0.00000 0.00000 -0.00021 -0.00021 1.92008 A17 1.92089 -0.00001 0.00000 -0.00044 -0.00044 1.92046 A18 1.96518 0.00000 0.00000 0.00081 0.00081 1.96599 A19 1.88434 -0.00000 0.00000 -0.00055 -0.00055 1.88378 A20 1.88544 0.00000 0.00000 0.00008 0.00008 1.88553 A21 1.88544 0.00001 0.00000 0.00027 0.00027 1.88571 A22 1.90161 0.00004 0.00000 -0.00028 -0.00028 1.90133 A23 1.93681 0.00013 0.00000 0.00017 0.00017 1.93698 A24 1.88710 0.00002 0.00000 -0.00016 -0.00016 1.88694 D1 -0.34480 0.00012 0.00000 0.01786 0.01786 -0.32694 D2 2.87644 0.00006 0.00000 0.01422 0.01422 2.89066 D3 1.75722 0.00013 0.00000 0.01895 0.01895 1.77616 D4 -1.30473 0.00007 0.00000 0.01531 0.01531 -1.28942 D5 -2.47540 0.00013 0.00000 0.01865 0.01865 -2.45675 D6 0.74584 0.00007 0.00000 0.01501 0.01501 0.76086 D7 0.19357 -0.00015 0.00000 -0.00668 -0.00669 0.18688 D8 3.06184 0.00018 0.00000 0.00189 0.00189 3.06373 D9 -1.64807 -0.00023 0.00000 -0.00294 -0.00294 -1.65101 D10 -3.02862 -0.00009 0.00000 -0.00303 -0.00303 -3.03165 D11 -0.16034 0.00024 0.00000 0.00554 0.00555 -0.15480 D12 1.41293 -0.00017 0.00000 0.00071 0.00071 1.41364 D13 1.57193 0.00049 0.00000 0.02472 0.02472 1.59665 D14 -2.63690 0.00048 0.00000 0.02365 0.02365 -2.61325 D15 -0.53227 0.00049 0.00000 0.02422 0.02422 -0.50805 D16 -1.29989 0.00015 0.00000 0.01612 0.01612 -1.28377 D17 0.77447 0.00014 0.00000 0.01505 0.01505 0.78952 D18 2.87909 0.00015 0.00000 0.01562 0.01562 2.89472 D19 -2.91865 -0.00040 0.00000 0.01780 0.01780 -2.90085 D20 -0.84429 -0.00042 0.00000 0.01673 0.01673 -0.82756 D21 1.26033 -0.00040 0.00000 0.01730 0.01730 1.27764 D22 -1.14115 0.00003 0.00000 0.00068 0.00068 -1.14047 D23 0.93470 0.00015 0.00000 0.00041 0.00041 0.93511 D24 2.90953 -0.00011 0.00000 0.00000 0.00000 2.90954 D25 -1.29780 0.00001 0.00000 -0.00027 -0.00027 -1.29807 D26 0.89604 0.00000 0.00000 0.00096 0.00096 0.89701 D27 2.97189 0.00013 0.00000 0.00069 0.00069 2.97258 Item Value Threshold Converged? Maximum Force 0.001576 0.000015 NO RMS Force 0.000338 0.000010 NO Maximum Displacement 0.037374 0.000060 NO RMS Displacement 0.009774 0.000040 NO Predicted change in Energy=-1.669933D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025123 -0.079014 0.010084 2 6 0 0.066915 -0.057509 1.501269 3 6 0 1.130411 0.267680 2.290799 4 6 0 2.422225 0.889286 1.835303 5 1 0 2.355015 1.983919 1.897105 6 1 0 3.242292 0.565294 2.481904 7 1 0 2.677251 0.623498 0.806150 8 1 0 0.953167 0.299563 3.363606 9 6 0 1.801131 -1.892583 2.540305 10 17 0 0.539875 -2.793859 3.454147 11 17 0 2.010659 -2.688836 0.945230 12 1 0 -0.834975 -0.404122 2.003263 13 1 0 0.830148 0.497622 -0.451890 14 1 0 0.104969 -1.116647 -0.355633 15 1 0 -0.934455 0.308228 -0.353262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491925 0.000000 3 C 2.558031 1.363866 0.000000 4 C 3.164669 2.560368 1.504212 0.000000 5 H 3.639360 3.091847 2.144790 1.098434 0.000000 6 H 4.107944 3.381206 2.141293 1.093423 1.772497 7 H 2.856752 2.785825 2.173363 1.093086 1.773348 8 H 3.500100 2.093142 1.087817 2.200367 2.636827 9 C 3.584028 2.730312 2.275710 2.936253 3.968345 10 Cl 4.415532 3.394855 3.327933 4.441786 5.342872 11 Cl 3.409989 3.318314 3.365469 3.710064 4.781139 12 H 2.195046 1.088827 2.096840 3.508628 3.986233 13 H 1.092700 2.169222 2.768641 2.814136 3.170501 14 H 1.103090 2.138061 3.157768 3.767445 4.444215 15 H 1.096707 2.139109 3.355053 4.049043 4.323507 6 7 8 9 10 6 H 0.000000 7 H 1.769410 0.000000 8 H 2.467409 3.101287 0.000000 9 C 2.849828 3.178922 2.490456 0.000000 10 Cl 4.419528 4.822717 3.122221 1.799492 0.000000 11 Cl 3.803637 3.381604 3.987149 1.795045 2.910138 12 H 4.218172 3.850301 2.354391 3.074571 3.115465 13 H 3.798706 2.238370 3.822613 3.950838 5.116173 14 H 4.552289 3.315793 4.069131 3.444634 4.185285 15 H 5.054648 3.806318 4.168729 4.549696 5.127666 11 12 13 14 15 11 Cl 0.000000 12 H 3.799604 0.000000 13 H 3.674107 3.100573 0.000000 14 H 2.792074 2.637343 1.772290 0.000000 15 H 4.397973 2.463849 1.777476 1.763711 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.936440 0.690229 -1.428436 2 6 0 -1.287925 -0.577781 -0.984117 3 6 0 -1.230087 -1.072339 0.285607 4 6 0 -1.996034 -0.564287 1.476348 5 1 0 -2.946695 -1.106360 1.570997 6 1 0 -1.420652 -0.731456 2.390986 7 1 0 -2.220607 0.503295 1.407995 8 1 0 -0.777207 -2.053603 0.409570 9 6 0 0.809871 -0.158376 0.712336 10 17 0 2.031018 -0.928147 -0.362106 11 17 0 0.806290 1.605492 0.379256 12 1 0 -0.748871 -1.126791 -1.754541 13 1 0 -2.662759 1.077544 -0.709797 14 1 0 -1.172932 1.470741 -1.585483 15 1 0 -2.440828 0.547086 -2.391695 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9411700 1.1603491 1.0210039 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 419.9620470523 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 3.65D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 -0.001402 0.000719 0.001299 Ang= -0.23 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -1115.61157857 A.U. after 11 cycles NFock= 11 Conv=0.36D-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 -0.000043537 0.000105872 0.000021610 2 6 0.001020804 -0.001126363 0.000566874 3 6 -0.000280348 0.000022042 -0.000146303 4 6 0.000053923 -0.000138078 0.000001559 5 1 0.000036314 -0.000010676 0.000104408 6 1 0.000019912 -0.000073916 -0.000040454 7 1 -0.000062540 0.000092912 -0.000040742 8 1 0.000034128 0.000114248 -0.000002199 9 6 -0.000926711 0.001094980 -0.000503539 10 17 0.000006869 -0.000006342 0.000024070 11 17 0.000083433 -0.000002343 0.000012078 12 1 0.000046581 -0.000099314 0.000005314 13 1 0.000063942 -0.000061973 -0.000005074 14 1 -0.000085402 0.000001530 0.000003369 15 1 0.000032635 0.000087420 -0.000000971 ------------------------------------------------------------------- Cartesian Forces: Max 0.001126363 RMS 0.000339002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001330036 RMS 0.000286141 Search for a saddle point. Step number 47 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 42 43 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02179 0.00045 0.00186 0.00844 0.01257 Eigenvalues --- 0.01588 0.02803 0.04647 0.04737 0.04756 Eigenvalues --- 0.05342 0.05916 0.06097 0.07073 0.09579 Eigenvalues --- 0.11174 0.11611 0.12513 0.12739 0.13696 Eigenvalues --- 0.13825 0.15289 0.15928 0.16840 0.19330 Eigenvalues --- 0.20045 0.22602 0.26463 0.30200 0.30610 Eigenvalues --- 0.33635 0.33820 0.34184 0.34397 0.34694 Eigenvalues --- 0.35108 0.35249 0.35828 0.40802 Eigenvectors required to have negative eigenvalues: R9 A14 D17 D18 D16 1 0.85594 -0.15983 -0.14621 -0.14463 -0.14308 D25 A15 A12 A23 D23 1 -0.12447 -0.12273 0.12185 -0.12090 -0.11455 RFO step: Lambda0=8.877968870D-05 Lambda=-1.91998624D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.177 Iteration 1 RMS(Cart)= 0.01052750 RMS(Int)= 0.00008052 Iteration 2 RMS(Cart)= 0.00008423 RMS(Int)= 0.00000285 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81933 -0.00002 0.00000 0.00024 0.00024 2.81957 R2 2.06490 0.00002 0.00000 -0.00012 -0.00012 2.06478 R3 2.08454 -0.00001 0.00000 -0.00038 -0.00038 2.08416 R4 2.07248 0.00000 0.00000 0.00024 0.00024 2.07271 R5 2.57733 -0.00089 0.00000 -0.00116 -0.00116 2.57617 R6 2.05759 -0.00000 0.00000 0.00004 0.00004 2.05763 R7 2.84255 -0.00002 0.00000 -0.00065 -0.00065 2.84190 R8 2.05568 -0.00000 0.00000 0.00007 0.00007 2.05575 R9 4.30047 -0.00133 0.00000 0.01684 0.01684 4.31731 R10 2.07574 -0.00001 0.00000 0.00000 0.00000 2.07574 R11 2.06627 0.00001 0.00000 0.00022 0.00022 2.06649 R12 2.06563 0.00000 0.00000 -0.00010 -0.00010 2.06554 R13 3.40055 0.00001 0.00000 -0.00040 -0.00040 3.40015 R14 3.39214 -0.00000 0.00000 -0.00058 -0.00058 3.39156 A1 1.97613 -0.00000 0.00000 0.00026 0.00026 1.97639 A2 1.92080 0.00001 0.00000 0.00034 0.00034 1.92114 A3 1.92897 -0.00000 0.00000 -0.00054 -0.00054 1.92843 A4 1.87854 0.00000 0.00000 0.00050 0.00050 1.87904 A5 1.89463 -0.00000 0.00000 -0.00044 -0.00044 1.89420 A6 1.86047 0.00000 0.00000 -0.00013 -0.00013 1.86033 A7 2.21916 -0.00001 0.00000 0.00122 0.00122 2.22038 A8 2.01864 0.00001 0.00000 -0.00085 -0.00085 2.01779 A9 2.04305 -0.00000 0.00000 -0.00014 -0.00015 2.04291 A10 2.20545 0.00025 0.00000 0.00225 0.00224 2.20769 A11 2.03850 -0.00003 0.00000 0.00035 0.00033 2.03884 A12 1.63780 -0.00104 0.00000 -0.00637 -0.00637 1.63143 A13 2.01136 -0.00015 0.00000 -0.00075 -0.00076 2.01060 A14 1.74403 0.00064 0.00000 0.00060 0.00061 1.74464 A15 1.53851 0.00016 0.00000 -0.00149 -0.00148 1.53702 A16 1.92008 -0.00000 0.00000 -0.00024 -0.00024 1.91984 A17 1.92046 -0.00001 0.00000 -0.00047 -0.00048 1.91998 A18 1.96599 -0.00000 0.00000 0.00085 0.00085 1.96684 A19 1.88378 -0.00000 0.00000 -0.00058 -0.00058 1.88320 A20 1.88553 0.00000 0.00000 0.00010 0.00010 1.88562 A21 1.88571 0.00001 0.00000 0.00031 0.00031 1.88603 A22 1.90133 0.00003 0.00000 -0.00025 -0.00025 1.90108 A23 1.93698 0.00011 0.00000 0.00030 0.00030 1.93728 A24 1.88694 0.00001 0.00000 -0.00016 -0.00016 1.88678 D1 -0.32694 0.00011 0.00000 0.01857 0.01857 -0.30837 D2 2.89066 0.00006 0.00000 0.01489 0.01489 2.90556 D3 1.77616 0.00011 0.00000 0.01963 0.01963 1.79579 D4 -1.28942 0.00006 0.00000 0.01596 0.01596 -1.27346 D5 -2.45675 0.00012 0.00000 0.01935 0.01935 -2.43740 D6 0.76086 0.00006 0.00000 0.01568 0.01568 0.77653 D7 0.18688 -0.00013 0.00000 -0.00664 -0.00665 0.18024 D8 3.06373 0.00015 0.00000 0.00182 0.00182 3.06555 D9 -1.65101 -0.00019 0.00000 -0.00304 -0.00304 -1.65405 D10 -3.03165 -0.00008 0.00000 -0.00295 -0.00295 -3.03460 D11 -0.15480 0.00020 0.00000 0.00551 0.00551 -0.14928 D12 1.41364 -0.00014 0.00000 0.00065 0.00065 1.41430 D13 1.59665 0.00042 0.00000 0.02666 0.02666 1.62331 D14 -2.61325 0.00041 0.00000 0.02550 0.02550 -2.58775 D15 -0.50805 0.00042 0.00000 0.02613 0.02613 -0.48192 D16 -1.28377 0.00013 0.00000 0.01817 0.01817 -1.26560 D17 0.78952 0.00012 0.00000 0.01701 0.01701 0.80653 D18 2.89472 0.00013 0.00000 0.01765 0.01765 2.91237 D19 -2.90085 -0.00033 0.00000 0.01970 0.01970 -2.88115 D20 -0.82756 -0.00035 0.00000 0.01854 0.01854 -0.80903 D21 1.27764 -0.00033 0.00000 0.01918 0.01917 1.29681 D22 -1.14047 0.00002 0.00000 0.00060 0.00059 -1.13988 D23 0.93511 0.00012 0.00000 0.00042 0.00042 0.93553 D24 2.90954 -0.00009 0.00000 -0.00013 -0.00013 2.90940 D25 -1.29807 0.00001 0.00000 -0.00030 -0.00030 -1.29838 D26 0.89701 0.00001 0.00000 0.00087 0.00088 0.89788 D27 2.97258 0.00010 0.00000 0.00070 0.00071 2.97329 Item Value Threshold Converged? Maximum Force 0.001330 0.000015 NO RMS Force 0.000286 0.000010 NO Maximum Displacement 0.041121 0.000060 NO RMS Displacement 0.010531 0.000040 NO Predicted change in Energy=-1.726314D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025953 -0.083780 0.009252 2 6 0 0.068723 -0.059187 1.500486 3 6 0 1.129399 0.273565 2.289597 4 6 0 2.421556 0.894887 1.835815 5 1 0 2.361277 1.988672 1.916809 6 1 0 3.243621 0.555547 2.472124 7 1 0 2.668862 0.645259 0.800802 8 1 0 0.952295 0.304402 3.362495 9 6 0 1.800828 -1.895648 2.540997 10 17 0 0.537732 -2.795451 3.453331 11 17 0 2.011464 -2.692553 0.946741 12 1 0 -0.832391 -0.407157 2.002988 13 1 0 0.837727 0.481566 -0.454708 14 1 0 0.091573 -1.122977 -0.354238 15 1 0 -0.928870 0.315374 -0.354111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492050 0.000000 3 C 2.558371 1.363251 0.000000 4 C 3.167496 2.560962 1.503871 0.000000 5 H 3.658902 3.102073 2.144315 1.098435 0.000000 6 H 4.102178 3.376679 2.140740 1.093541 1.772217 7 H 2.853597 2.783258 2.173617 1.093036 1.773369 8 H 3.500433 2.092839 1.087854 2.199579 2.629068 9 C 3.583683 2.730466 2.284624 2.944430 3.973872 10 Cl 4.413248 3.394218 3.335147 4.447892 5.345470 11 Cl 3.409815 3.318960 3.373300 3.718649 4.793460 12 H 2.194609 1.088851 2.096222 3.508765 3.993361 13 H 1.092635 2.169462 2.767588 2.815287 3.196351 14 H 1.102888 2.138264 3.165008 3.781127 4.471193 15 H 1.096833 2.138929 3.350733 4.044374 4.333829 6 7 8 9 10 6 H 0.000000 7 H 1.769665 0.000000 8 H 2.471034 3.102427 0.000000 9 C 2.845128 3.199683 2.497016 0.000000 10 Cl 4.417442 4.839019 3.128771 1.799280 0.000000 11 Cl 3.794095 3.405063 3.992423 1.794735 2.909547 12 H 4.214352 3.848584 2.353653 3.072280 3.112022 13 H 3.789478 2.226242 3.823029 3.943724 5.108973 14 H 4.554248 3.332145 4.073372 3.449777 4.182560 15 H 5.045292 3.792930 4.165581 4.552090 5.130767 11 12 13 14 15 11 Cl 0.000000 12 H 3.798184 0.000000 13 H 3.662888 3.101514 0.000000 14 H 2.800374 2.631087 1.772399 0.000000 15 H 4.402886 2.467240 1.777247 1.763564 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.929611 0.700415 -1.429723 2 6 0 -1.287404 -0.571105 -0.985854 3 6 0 -1.239695 -1.072346 0.281006 4 6 0 -2.005444 -0.566499 1.472381 5 1 0 -2.948195 -1.120629 1.575913 6 1 0 -1.422796 -0.721066 2.384775 7 1 0 -2.244557 0.497547 1.399175 8 1 0 -0.788234 -2.054485 0.403529 9 6 0 0.810446 -0.161489 0.713170 10 17 0 2.029654 -0.931461 -0.362973 11 17 0 0.812289 1.603032 0.385244 12 1 0 -0.746876 -1.119212 -1.755923 13 1 0 -2.647059 1.096260 -0.706932 14 1 0 -1.161633 1.474112 -1.596954 15 1 0 -2.443434 0.556901 -2.388073 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9396378 1.1585810 1.0194942 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 419.7713712656 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 3.62D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 -0.001495 0.000753 0.001315 Ang= -0.24 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -1115.61159584 A.U. after 11 cycles NFock= 11 Conv=0.36D-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 -0.000041499 0.000090705 0.000016269 2 6 0.000861076 -0.000931505 0.000480296 3 6 -0.000264857 0.000037312 -0.000136887 4 6 0.000042912 -0.000121639 -0.000003308 5 1 0.000032130 -0.000013467 0.000091977 6 1 0.000018226 -0.000063916 -0.000035199 7 1 -0.000056291 0.000083330 -0.000036830 8 1 0.000028517 0.000087966 -0.000005358 9 6 -0.000744945 0.000905109 -0.000399441 10 17 0.000001200 -0.000007447 0.000020146 11 17 0.000066447 -0.000007274 0.000004177 12 1 0.000040939 -0.000083854 0.000005326 13 1 0.000057670 -0.000053311 -0.000003613 14 1 -0.000070365 0.000004910 0.000004399 15 1 0.000028841 0.000073083 -0.000001955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931505 RMS 0.000281153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001086757 RMS 0.000234949 Search for a saddle point. Step number 48 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02182 0.00049 0.00186 0.00844 0.01257 Eigenvalues --- 0.01588 0.02802 0.04646 0.04734 0.04755 Eigenvalues --- 0.05342 0.05914 0.06087 0.07072 0.09575 Eigenvalues --- 0.11171 0.11606 0.12513 0.12738 0.13687 Eigenvalues --- 0.13825 0.15289 0.15927 0.16830 0.19330 Eigenvalues --- 0.20045 0.22595 0.26463 0.30200 0.30609 Eigenvalues --- 0.33635 0.33820 0.34184 0.34397 0.34694 Eigenvalues --- 0.35108 0.35249 0.35828 0.40802 Eigenvectors required to have negative eigenvalues: R9 A14 D17 D18 D16 1 0.85668 -0.15965 -0.14377 -0.14211 -0.14051 D25 A15 A12 A23 D23 1 -0.12460 -0.12283 0.12150 -0.12080 -0.11441 RFO step: Lambda0=5.820970917D-05 Lambda=-1.44334404D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.215 Iteration 1 RMS(Cart)= 0.01139899 RMS(Int)= 0.00009668 Iteration 2 RMS(Cart)= 0.00010087 RMS(Int)= 0.00000283 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81957 -0.00002 0.00000 0.00022 0.00022 2.81979 R2 2.06478 0.00002 0.00000 -0.00012 -0.00012 2.06466 R3 2.08416 -0.00001 0.00000 -0.00040 -0.00040 2.08376 R4 2.07271 0.00000 0.00000 0.00025 0.00025 2.07296 R5 2.57617 -0.00075 0.00000 -0.00112 -0.00112 2.57506 R6 2.05763 -0.00000 0.00000 0.00004 0.00004 2.05767 R7 2.84190 -0.00002 0.00000 -0.00066 -0.00066 2.84124 R8 2.05575 -0.00001 0.00000 0.00008 0.00008 2.05582 R9 4.31731 -0.00109 0.00000 0.01644 0.01644 4.33375 R10 2.07574 -0.00001 0.00000 -0.00001 -0.00001 2.07573 R11 2.06649 0.00001 0.00000 0.00025 0.00025 2.06674 R12 2.06554 0.00000 0.00000 -0.00010 -0.00010 2.06544 R13 3.40015 0.00001 0.00000 -0.00036 -0.00036 3.39978 R14 3.39156 0.00001 0.00000 -0.00055 -0.00055 3.39100 A1 1.97639 -0.00001 0.00000 0.00026 0.00026 1.97665 A2 1.92114 0.00000 0.00000 0.00032 0.00032 1.92147 A3 1.92843 0.00000 0.00000 -0.00053 -0.00053 1.92790 A4 1.87904 0.00000 0.00000 0.00048 0.00048 1.87952 A5 1.89420 0.00000 0.00000 -0.00043 -0.00043 1.89377 A6 1.86033 0.00000 0.00000 -0.00011 -0.00011 1.86022 A7 2.22038 -0.00002 0.00000 0.00123 0.00123 2.22161 A8 2.01779 0.00002 0.00000 -0.00086 -0.00086 2.01693 A9 2.04291 0.00000 0.00000 -0.00016 -0.00016 2.04275 A10 2.20769 0.00019 0.00000 0.00227 0.00226 2.20994 A11 2.03884 -0.00002 0.00000 0.00031 0.00030 2.03913 A12 1.63143 -0.00085 0.00000 -0.00657 -0.00656 1.62487 A13 2.01060 -0.00012 0.00000 -0.00082 -0.00082 2.00978 A14 1.74464 0.00052 0.00000 0.00086 0.00086 1.74550 A15 1.53702 0.00013 0.00000 -0.00144 -0.00144 1.53558 A16 1.91984 -0.00000 0.00000 -0.00028 -0.00028 1.91956 A17 1.91998 -0.00001 0.00000 -0.00051 -0.00051 1.91947 A18 1.96684 -0.00000 0.00000 0.00090 0.00090 1.96774 A19 1.88320 -0.00000 0.00000 -0.00062 -0.00062 1.88258 A20 1.88562 0.00000 0.00000 0.00011 0.00011 1.88573 A21 1.88603 0.00001 0.00000 0.00036 0.00036 1.88639 A22 1.90108 0.00002 0.00000 -0.00021 -0.00021 1.90087 A23 1.93728 0.00009 0.00000 0.00045 0.00045 1.93773 A24 1.88678 0.00001 0.00000 -0.00016 -0.00016 1.88662 D1 -0.30837 0.00009 0.00000 0.01946 0.01946 -0.28892 D2 2.90556 0.00005 0.00000 0.01573 0.01573 2.92128 D3 1.79579 0.00009 0.00000 0.02048 0.02048 1.81628 D4 -1.27346 0.00005 0.00000 0.01675 0.01675 -1.25671 D5 -2.43740 0.00010 0.00000 0.02022 0.02022 -2.41718 D6 0.77653 0.00005 0.00000 0.01649 0.01649 0.79303 D7 0.18024 -0.00011 0.00000 -0.00663 -0.00663 0.17361 D8 3.06555 0.00012 0.00000 0.00175 0.00175 3.06730 D9 -1.65405 -0.00016 0.00000 -0.00317 -0.00317 -1.65722 D10 -3.03460 -0.00007 0.00000 -0.00288 -0.00288 -3.03748 D11 -0.14928 0.00017 0.00000 0.00550 0.00550 -0.14378 D12 1.41430 -0.00012 0.00000 0.00058 0.00058 1.41488 D13 1.62331 0.00035 0.00000 0.02883 0.02883 1.65214 D14 -2.58775 0.00034 0.00000 0.02758 0.02758 -2.56017 D15 -0.48192 0.00035 0.00000 0.02829 0.02829 -0.45363 D16 -1.26560 0.00010 0.00000 0.02044 0.02044 -1.24516 D17 0.80653 0.00010 0.00000 0.01919 0.01919 0.82572 D18 2.91237 0.00011 0.00000 0.01990 0.01990 2.93226 D19 -2.88115 -0.00027 0.00000 0.02181 0.02181 -2.85934 D20 -0.80903 -0.00028 0.00000 0.02056 0.02056 -0.78847 D21 1.29681 -0.00026 0.00000 0.02127 0.02127 1.31808 D22 -1.13988 0.00001 0.00000 0.00048 0.00048 -1.13939 D23 0.93553 0.00009 0.00000 0.00043 0.00043 0.93596 D24 2.90940 -0.00007 0.00000 -0.00028 -0.00028 2.90912 D25 -1.29838 0.00001 0.00000 -0.00033 -0.00034 -1.29871 D26 0.89788 0.00001 0.00000 0.00077 0.00077 0.89866 D27 2.97329 0.00008 0.00000 0.00072 0.00072 2.97401 Item Value Threshold Converged? Maximum Force 0.001087 0.000015 NO RMS Force 0.000235 0.000010 NO Maximum Displacement 0.045366 0.000060 NO RMS Displacement 0.011402 0.000040 NO Predicted change in Energy=-1.706591D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026926 -0.088894 0.008361 2 6 0 0.070645 -0.061061 1.499627 3 6 0 1.128406 0.279492 2.288303 4 6 0 2.420792 0.900778 1.836292 5 1 0 2.368077 1.993171 1.938477 6 1 0 3.245042 0.544789 2.460796 7 1 0 2.659525 0.669265 0.795128 8 1 0 0.951386 0.309405 3.361282 9 6 0 1.800331 -1.898492 2.541744 10 17 0 0.535413 -2.796716 3.452730 11 17 0 2.012186 -2.696390 0.948478 12 1 0 -0.829653 -0.410449 2.002654 13 1 0 0.845727 0.464435 -0.457586 14 1 0 0.077624 -1.129537 -0.352732 15 1 0 -0.922677 0.322723 -0.355174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492167 0.000000 3 C 2.558730 1.362661 0.000000 4 C 3.170390 2.561575 1.503520 0.000000 5 H 3.679855 3.112981 2.143796 1.098428 0.000000 6 H 4.095395 3.371602 2.140160 1.093674 1.771919 7 H 2.850331 2.780647 2.173895 1.092984 1.773391 8 H 3.500764 2.092536 1.087894 2.198742 2.620392 9 C 3.582966 2.730197 2.293323 2.952718 3.978858 10 Cl 4.410730 3.393292 3.342242 4.454097 5.347395 11 Cl 3.409416 3.319384 3.381135 3.727572 4.806115 12 H 2.194158 1.088872 2.095616 3.508900 4.000873 13 H 1.092573 2.169697 2.766590 2.816576 3.224236 14 H 1.102678 2.138440 3.172470 3.795318 4.499680 15 H 1.096965 2.138754 3.346159 4.039239 4.345146 6 7 8 9 10 6 H 0.000000 7 H 1.769965 0.000000 8 H 2.475305 3.103608 0.000000 9 C 2.839606 3.222151 2.503429 0.000000 10 Cl 4.414937 4.856719 3.135184 1.799088 0.000000 11 Cl 3.783158 3.430772 3.997715 1.794442 2.908987 12 H 4.210167 3.846851 2.352904 3.069479 3.108118 13 H 3.778905 2.213846 3.823473 3.935820 5.101174 14 H 4.555419 3.349550 4.077733 3.454996 4.179784 15 H 5.034768 3.778288 4.162251 4.554196 5.133913 11 12 13 14 15 11 Cl 0.000000 12 H 3.796428 0.000000 13 H 3.650817 3.102435 0.000000 14 H 2.809040 2.624515 1.772491 0.000000 15 H 4.407718 2.470941 1.777027 1.763425 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.922393 0.711058 -1.430891 2 6 0 -1.286595 -0.564049 -0.987694 3 6 0 -1.249320 -1.072274 0.276094 4 6 0 -2.015214 -0.569102 1.468065 5 1 0 -2.948745 -1.136758 1.581335 6 1 0 -1.424799 -0.709319 2.377940 7 1 0 -2.270810 0.490666 1.389467 8 1 0 -0.799327 -2.055333 0.396989 9 6 0 0.810797 -0.164774 0.713924 10 17 0 2.028195 -0.934817 -0.363893 11 17 0 0.818334 1.600466 0.391604 12 1 0 -0.744424 -1.111055 -1.757421 13 1 0 -2.630387 1.115578 -0.703689 14 1 0 -1.150001 1.477666 -1.608717 15 1 0 -2.446153 0.567368 -2.383971 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9381133 1.1568807 1.0180041 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 419.5864127233 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 3.60D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.001601 0.000794 0.001331 Ang= -0.26 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -1115.61161294 A.U. after 11 cycles NFock= 11 Conv=0.35D-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 -0.000038553 0.000075365 0.000010567 2 6 0.000697851 -0.000734222 0.000392615 3 6 -0.000245998 0.000051135 -0.000123832 4 6 0.000032503 -0.000104312 -0.000008145 5 1 0.000026898 -0.000015777 0.000076456 6 1 0.000016314 -0.000051938 -0.000028941 7 1 -0.000048107 0.000070654 -0.000031931 8 1 0.000023706 0.000058436 -0.000008462 9 6 -0.000564117 0.000714896 -0.000295900 10 17 -0.000004466 -0.000008289 0.000016152 11 17 0.000049172 -0.000011138 -0.000003740 12 1 0.000034524 -0.000066609 0.000005291 13 1 0.000050821 -0.000043482 -0.000002203 14 1 -0.000054818 0.000007594 0.000004909 15 1 0.000024271 0.000057687 -0.000002839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000734222 RMS 0.000223004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000844868 RMS 0.000183632 Search for a saddle point. Step number 49 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02185 0.00055 0.00186 0.00845 0.01257 Eigenvalues --- 0.01588 0.02800 0.04645 0.04732 0.04755 Eigenvalues --- 0.05342 0.05913 0.06078 0.07071 0.09572 Eigenvalues --- 0.11169 0.11601 0.12513 0.12737 0.13679 Eigenvalues --- 0.13824 0.15288 0.15925 0.16821 0.19329 Eigenvalues --- 0.20045 0.22588 0.26462 0.30199 0.30609 Eigenvalues --- 0.33634 0.33820 0.34184 0.34397 0.34694 Eigenvalues --- 0.35108 0.35249 0.35828 0.40802 Eigenvectors required to have negative eigenvalues: R9 A14 D17 D18 D16 1 0.85740 -0.15945 -0.14096 -0.13923 -0.13757 D25 A15 A12 A23 D23 1 -0.12474 -0.12291 0.12111 -0.12067 -0.11426 RFO step: Lambda0=3.408444582D-05 Lambda=-9.68125442D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.281 Iteration 1 RMS(Cart)= 0.01230713 RMS(Int)= 0.00011479 Iteration 2 RMS(Cart)= 0.00011954 RMS(Int)= 0.00000286 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81979 -0.00001 0.00000 0.00021 0.00021 2.81999 R2 2.06466 0.00002 0.00000 -0.00011 -0.00011 2.06455 R3 2.08376 -0.00001 0.00000 -0.00042 -0.00042 2.08334 R4 2.07296 0.00000 0.00000 0.00026 0.00026 2.07322 R5 2.57506 -0.00062 0.00000 -0.00109 -0.00109 2.57397 R6 2.05767 -0.00001 0.00000 0.00004 0.00004 2.05771 R7 2.84124 -0.00002 0.00000 -0.00068 -0.00068 2.84056 R8 2.05582 -0.00001 0.00000 0.00008 0.00008 2.05590 R9 4.33375 -0.00084 0.00000 0.01595 0.01595 4.34971 R10 2.07573 -0.00001 0.00000 -0.00003 -0.00003 2.07570 R11 2.06674 0.00001 0.00000 0.00028 0.00028 2.06702 R12 2.06544 0.00001 0.00000 -0.00010 -0.00010 2.06534 R13 3.39978 0.00002 0.00000 -0.00031 -0.00031 3.39947 R14 3.39100 0.00001 0.00000 -0.00050 -0.00050 3.39050 A1 1.97665 -0.00001 0.00000 0.00025 0.00025 1.97690 A2 1.92147 0.00000 0.00000 0.00031 0.00031 1.92177 A3 1.92790 0.00000 0.00000 -0.00051 -0.00051 1.92739 A4 1.87952 -0.00000 0.00000 0.00047 0.00047 1.87999 A5 1.89377 0.00000 0.00000 -0.00042 -0.00042 1.89335 A6 1.86022 0.00000 0.00000 -0.00010 -0.00010 1.86012 A7 2.22161 -0.00003 0.00000 0.00123 0.00123 2.22284 A8 2.01693 0.00002 0.00000 -0.00086 -0.00086 2.01607 A9 2.04275 0.00001 0.00000 -0.00016 -0.00016 2.04259 A10 2.20994 0.00014 0.00000 0.00227 0.00226 2.21221 A11 2.03913 -0.00001 0.00000 0.00028 0.00027 2.03940 A12 1.62487 -0.00065 0.00000 -0.00680 -0.00680 1.61807 A13 2.00978 -0.00008 0.00000 -0.00086 -0.00087 2.00891 A14 1.74550 0.00040 0.00000 0.00112 0.00112 1.74662 A15 1.53558 0.00009 0.00000 -0.00143 -0.00143 1.53415 A16 1.91956 -0.00000 0.00000 -0.00032 -0.00032 1.91924 A17 1.91947 -0.00000 0.00000 -0.00055 -0.00055 1.91892 A18 1.96774 -0.00000 0.00000 0.00094 0.00094 1.96869 A19 1.88258 -0.00000 0.00000 -0.00066 -0.00066 1.88192 A20 1.88573 0.00000 0.00000 0.00012 0.00012 1.88585 A21 1.88639 0.00001 0.00000 0.00042 0.00042 1.88681 A22 1.90087 0.00001 0.00000 -0.00017 -0.00017 1.90070 A23 1.93773 0.00007 0.00000 0.00062 0.00062 1.93835 A24 1.88662 0.00000 0.00000 -0.00016 -0.00016 1.88646 D1 -0.28892 0.00008 0.00000 0.02058 0.02058 -0.26834 D2 2.92128 0.00004 0.00000 0.01674 0.01674 2.93803 D3 1.81628 0.00007 0.00000 0.02157 0.02157 1.83785 D4 -1.25671 0.00004 0.00000 0.01774 0.01774 -1.23897 D5 -2.41718 0.00008 0.00000 0.02132 0.02132 -2.39585 D6 0.79303 0.00004 0.00000 0.01749 0.01749 0.81052 D7 0.17361 -0.00009 0.00000 -0.00671 -0.00672 0.16689 D8 3.06730 0.00010 0.00000 0.00165 0.00165 3.06896 D9 -1.65722 -0.00013 0.00000 -0.00338 -0.00338 -1.66060 D10 -3.03748 -0.00006 0.00000 -0.00285 -0.00286 -3.04034 D11 -0.14378 0.00013 0.00000 0.00551 0.00551 -0.13827 D12 1.41488 -0.00009 0.00000 0.00048 0.00048 1.41536 D13 1.65214 0.00028 0.00000 0.03105 0.03105 1.68319 D14 -2.56017 0.00027 0.00000 0.02971 0.02971 -2.53047 D15 -0.45363 0.00028 0.00000 0.03048 0.03048 -0.42314 D16 -1.24516 0.00008 0.00000 0.02268 0.02268 -1.22248 D17 0.82572 0.00007 0.00000 0.02133 0.02133 0.84705 D18 2.93226 0.00008 0.00000 0.02211 0.02211 2.95437 D19 -2.85934 -0.00020 0.00000 0.02392 0.02392 -2.83542 D20 -0.78847 -0.00021 0.00000 0.02257 0.02257 -0.76589 D21 1.31808 -0.00020 0.00000 0.02335 0.02335 1.34143 D22 -1.13939 0.00001 0.00000 0.00034 0.00034 -1.13905 D23 0.93596 0.00006 0.00000 0.00040 0.00040 0.93636 D24 2.90912 -0.00004 0.00000 -0.00043 -0.00043 2.90869 D25 -1.29871 0.00001 0.00000 -0.00037 -0.00037 -1.29908 D26 0.89866 0.00001 0.00000 0.00065 0.00066 0.89931 D27 2.97401 0.00006 0.00000 0.00071 0.00072 2.97473 Item Value Threshold Converged? Maximum Force 0.000845 0.000015 NO RMS Force 0.000184 0.000010 NO Maximum Displacement 0.049691 0.000060 NO RMS Displacement 0.012310 0.000040 NO Predicted change in Energy=-1.554298D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028065 -0.094352 0.007420 2 6 0 0.072700 -0.063191 1.498702 3 6 0 1.127416 0.285457 2.286923 4 6 0 2.419903 0.906973 1.836717 5 1 0 2.375415 1.997303 1.962050 6 1 0 3.246493 0.533123 2.447806 7 1 0 2.649211 0.695560 0.789233 8 1 0 0.950435 0.314530 3.359972 9 6 0 1.799635 -1.901071 2.542545 10 17 0 0.532928 -2.797614 3.452373 11 17 0 2.012808 -2.700341 0.950441 12 1 0 -0.826727 -0.414112 2.002261 13 1 0 0.854234 0.446118 -0.460471 14 1 0 0.062994 -1.136282 -0.351150 15 1 0 -0.915762 0.330415 -0.356444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492275 0.000000 3 C 2.559094 1.362085 0.000000 4 C 3.173305 2.562193 1.503160 0.000000 5 H 3.702115 3.124552 2.143237 1.098411 0.000000 6 H 4.087480 3.365911 2.139559 1.093822 1.771598 7 H 2.847033 2.778031 2.174194 1.092932 1.773414 8 H 3.501080 2.092229 1.087935 2.197869 2.610839 9 C 3.581836 2.729416 2.301765 2.961087 3.983192 10 Cl 4.407971 3.392006 3.349181 4.460379 5.348556 11 Cl 3.408764 3.319514 3.388966 3.736834 4.818994 12 H 2.193697 1.088892 2.095018 3.509027 4.008772 13 H 1.092513 2.169919 2.765613 2.817939 3.254040 14 H 1.102457 2.138590 3.180214 3.810075 4.529629 15 H 1.097102 2.138585 3.341255 4.033489 4.357267 6 7 8 9 10 6 H 0.000000 7 H 1.770310 0.000000 8 H 2.480265 3.104790 0.000000 9 C 2.833315 3.246286 2.509625 0.000000 10 Cl 4.412074 4.875780 3.141383 1.798923 0.000000 11 Cl 3.770859 3.458778 4.002990 1.794177 2.908466 12 H 4.205578 3.845120 2.352149 3.066061 3.103637 13 H 3.766769 2.201346 3.823919 3.926981 5.092679 14 H 4.555846 3.368179 4.082259 3.460389 4.177038 15 H 5.022875 3.762304 4.158689 4.555990 5.137154 11 12 13 14 15 11 Cl 0.000000 12 H 3.794223 0.000000 13 H 3.637742 3.103332 0.000000 14 H 2.818190 2.617570 1.772569 0.000000 15 H 4.412477 2.475022 1.776821 1.763290 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.914790 0.722155 -1.431896 2 6 0 -1.285423 -0.556586 -0.989624 3 6 0 -1.258930 -1.072140 0.270843 4 6 0 -2.025350 -0.572131 1.463354 5 1 0 -2.948262 -1.154713 1.587203 6 1 0 -1.426779 -0.696209 2.370417 7 1 0 -2.299360 0.482514 1.378847 8 1 0 -0.810409 -2.056138 0.389914 9 6 0 0.810891 -0.168234 0.714595 10 17 0 2.026637 -0.938207 -0.364862 11 17 0 0.824401 1.597798 0.398338 12 1 0 -0.741390 -1.102243 -1.759022 13 1 0 -2.612634 1.135498 -0.699949 14 1 0 -1.138102 1.481400 -1.620876 15 1 0 -2.449111 0.578453 -2.379251 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9366174 1.1552699 1.0165404 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 419.4090943298 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 3.57D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001712 0.000836 0.001342 Ang= -0.27 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -1115.61162846 A.U. after 11 cycles NFock= 11 Conv=0.34D-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 -0.000034833 0.000058927 0.000004657 2 6 0.000522314 -0.000533184 0.000298132 3 6 -0.000216195 0.000061412 -0.000102668 4 6 0.000023529 -0.000084600 -0.000011593 5 1 0.000020470 -0.000016948 0.000056755 6 1 0.000013901 -0.000037818 -0.000021524 7 1 -0.000036900 0.000053321 -0.000025421 8 1 0.000019557 0.000026465 -0.000010715 9 6 -0.000384331 0.000520740 -0.000194001 10 17 -0.000009153 -0.000008211 0.000011941 11 17 0.000031714 -0.000012433 -0.000010576 12 1 0.000026774 -0.000046941 0.000005138 13 1 0.000042553 -0.000031453 -0.000001508 14 1 -0.000038348 0.000009137 0.000004815 15 1 0.000018948 0.000041586 -0.000003432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533184 RMS 0.000163242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000602749 RMS 0.000131246 Search for a saddle point. Step number 50 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 46 47 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02187 0.00063 0.00186 0.00845 0.01257 Eigenvalues --- 0.01588 0.02799 0.04644 0.04729 0.04754 Eigenvalues --- 0.05342 0.05911 0.06068 0.07071 0.09570 Eigenvalues --- 0.11166 0.11596 0.12512 0.12737 0.13670 Eigenvalues --- 0.13824 0.15287 0.15924 0.16811 0.19328 Eigenvalues --- 0.20045 0.22582 0.26462 0.30199 0.30609 Eigenvalues --- 0.33634 0.33820 0.34184 0.34397 0.34694 Eigenvalues --- 0.35108 0.35249 0.35828 0.40802 Eigenvectors required to have negative eigenvalues: R9 A14 D17 D18 D16 1 0.85797 -0.15927 -0.13826 -0.13647 -0.13474 D25 A15 A12 A23 D23 1 -0.12490 -0.12300 0.12075 -0.12054 -0.11411 RFO step: Lambda0=1.639686704D-05 Lambda=-5.17864732D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.414 Iteration 1 RMS(Cart)= 0.01302657 RMS(Int)= 0.00013001 Iteration 2 RMS(Cart)= 0.00013521 RMS(Int)= 0.00000300 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81999 -0.00001 0.00000 0.00020 0.00020 2.82019 R2 2.06455 0.00002 0.00000 -0.00010 -0.00010 2.06445 R3 2.08334 -0.00001 0.00000 -0.00044 -0.00044 2.08290 R4 2.07322 0.00000 0.00000 0.00027 0.00027 2.07349 R5 2.57397 -0.00047 0.00000 -0.00110 -0.00110 2.57287 R6 2.05771 -0.00000 0.00000 0.00003 0.00003 2.05774 R7 2.84056 -0.00002 0.00000 -0.00069 -0.00069 2.83987 R8 2.05590 -0.00001 0.00000 0.00007 0.00007 2.05597 R9 4.34971 -0.00060 0.00000 0.01549 0.01549 4.36519 R10 2.07570 -0.00001 0.00000 -0.00005 -0.00005 2.07564 R11 2.06702 0.00001 0.00000 0.00031 0.00031 2.06733 R12 2.06534 0.00001 0.00000 -0.00010 -0.00010 2.06524 R13 3.39947 0.00002 0.00000 -0.00024 -0.00024 3.39923 R14 3.39050 0.00002 0.00000 -0.00041 -0.00041 3.39010 A1 1.97690 -0.00001 0.00000 0.00022 0.00022 1.97713 A2 1.92177 0.00000 0.00000 0.00030 0.00030 1.92208 A3 1.92739 0.00001 0.00000 -0.00049 -0.00049 1.92690 A4 1.87999 -0.00000 0.00000 0.00046 0.00046 1.88045 A5 1.89335 0.00000 0.00000 -0.00041 -0.00041 1.89294 A6 1.86012 0.00000 0.00000 -0.00009 -0.00009 1.86002 A7 2.22284 -0.00003 0.00000 0.00120 0.00120 2.22403 A8 2.01607 0.00003 0.00000 -0.00083 -0.00084 2.01524 A9 2.04259 0.00001 0.00000 -0.00015 -0.00015 2.04244 A10 2.21221 0.00009 0.00000 0.00224 0.00223 2.21444 A11 2.03940 -0.00001 0.00000 0.00028 0.00026 2.03966 A12 1.61807 -0.00045 0.00000 -0.00706 -0.00705 1.61102 A13 2.00891 -0.00005 0.00000 -0.00085 -0.00085 2.00806 A14 1.74662 0.00028 0.00000 0.00130 0.00131 1.74793 A15 1.53415 0.00006 0.00000 -0.00150 -0.00150 1.53265 A16 1.91924 -0.00000 0.00000 -0.00033 -0.00033 1.91891 A17 1.91892 0.00000 0.00000 -0.00057 -0.00057 1.91835 A18 1.96869 -0.00000 0.00000 0.00096 0.00096 1.96965 A19 1.88192 -0.00000 0.00000 -0.00070 -0.00070 1.88122 A20 1.88585 0.00000 0.00000 0.00014 0.00014 1.88599 A21 1.88681 0.00001 0.00000 0.00046 0.00046 1.88726 A22 1.90070 0.00000 0.00000 -0.00017 -0.00017 1.90053 A23 1.93835 0.00005 0.00000 0.00077 0.00077 1.93911 A24 1.88646 0.00000 0.00000 -0.00018 -0.00018 1.88627 D1 -0.26834 0.00006 0.00000 0.02179 0.02179 -0.24655 D2 2.93803 0.00003 0.00000 0.01773 0.01773 2.95576 D3 1.83785 0.00005 0.00000 0.02276 0.02276 1.86061 D4 -1.23897 0.00002 0.00000 0.01869 0.01869 -1.22028 D5 -2.39585 0.00006 0.00000 0.02253 0.02253 -2.37333 D6 0.81052 0.00003 0.00000 0.01846 0.01846 0.82898 D7 0.16689 -0.00007 0.00000 -0.00708 -0.00709 0.15980 D8 3.06896 0.00007 0.00000 0.00148 0.00149 3.07044 D9 -1.66060 -0.00010 0.00000 -0.00375 -0.00375 -1.66435 D10 -3.04034 -0.00004 0.00000 -0.00298 -0.00299 -3.04332 D11 -0.13827 0.00010 0.00000 0.00558 0.00559 -0.13268 D12 1.41536 -0.00007 0.00000 0.00035 0.00035 1.41571 D13 1.68319 0.00020 0.00000 0.03288 0.03288 1.71607 D14 -2.53047 0.00019 0.00000 0.03147 0.03147 -2.49900 D15 -0.42314 0.00020 0.00000 0.03229 0.03229 -0.39086 D16 -1.22248 0.00005 0.00000 0.02432 0.02432 -1.19816 D17 0.84705 0.00005 0.00000 0.02290 0.02290 0.86995 D18 2.95437 0.00005 0.00000 0.02373 0.02373 2.97810 D19 -2.83542 -0.00013 0.00000 0.02554 0.02554 -2.80988 D20 -0.76589 -0.00014 0.00000 0.02413 0.02413 -0.74176 D21 1.34143 -0.00013 0.00000 0.02495 0.02495 1.36638 D22 -1.13905 0.00000 0.00000 0.00019 0.00019 -1.13887 D23 0.93636 0.00004 0.00000 0.00032 0.00032 0.93668 D24 2.90869 -0.00002 0.00000 -0.00054 -0.00054 2.90815 D25 -1.29908 0.00001 0.00000 -0.00040 -0.00041 -1.29949 D26 0.89931 0.00001 0.00000 0.00054 0.00054 0.89986 D27 2.97473 0.00004 0.00000 0.00067 0.00067 2.97540 Item Value Threshold Converged? Maximum Force 0.000603 0.000015 NO RMS Force 0.000131 0.000010 NO Maximum Displacement 0.053081 0.000060 NO RMS Displacement 0.013029 0.000040 NO Predicted change in Energy=-1.185974D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029377 -0.100033 0.006453 2 6 0 0.074894 -0.065641 1.497743 3 6 0 1.126387 0.291450 2.285484 4 6 0 2.418857 0.913404 1.837054 5 1 0 2.383187 2.000927 1.986948 6 1 0 3.247848 0.520908 2.433310 7 1 0 2.638072 0.723650 0.783336 8 1 0 0.949434 0.319684 3.358596 9 6 0 1.798785 -1.903376 2.543424 10 17 0 0.530325 -2.798153 3.452296 11 17 0 2.013321 -2.704395 0.952625 12 1 0 -0.823587 -0.418287 2.001819 13 1 0 0.863201 0.426830 -0.463246 14 1 0 0.047751 -1.142999 -0.349609 15 1 0 -0.908104 0.338550 -0.357853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492381 0.000000 3 C 2.559428 1.361502 0.000000 4 C 3.176125 2.562777 1.502796 0.000000 5 H 3.725160 3.136598 2.142658 1.098384 0.000000 6 H 4.078450 3.359608 2.138949 1.093984 1.771252 7 H 2.843816 2.775472 2.174497 1.092879 1.773439 8 H 3.501361 2.091906 1.087970 2.196998 2.600701 9 C 3.580373 2.728098 2.309960 2.969462 3.986825 10 Cl 4.405069 3.390327 3.355948 4.466679 5.348973 11 Cl 3.407928 3.319288 3.396800 3.746351 4.831840 12 H 2.193244 1.088907 2.094419 3.509130 4.016991 13 H 1.092458 2.170123 2.764617 2.819255 3.285055 14 H 1.102223 2.138725 3.188230 3.825236 4.560486 15 H 1.097245 2.138432 3.335956 4.027002 4.369690 6 7 8 9 10 6 H 0.000000 7 H 1.770691 0.000000 8 H 2.485831 3.105906 0.000000 9 C 2.826494 3.271633 2.515531 0.000000 10 Cl 4.409018 4.895819 3.147275 1.798795 0.000000 11 Cl 3.757534 3.488619 4.008192 1.793962 2.907994 12 H 4.200578 3.843410 2.351392 3.061969 3.098503 13 H 3.753056 2.189117 3.824315 3.917301 5.083581 14 H 4.555639 3.387876 4.086962 3.466112 4.174553 15 H 5.009569 3.745128 4.154852 4.557509 5.140547 11 12 13 14 15 11 Cl 0.000000 12 H 3.791457 0.000000 13 H 3.623815 3.104194 0.000000 14 H 2.827939 2.610297 1.772636 0.000000 15 H 4.417193 2.479515 1.776633 1.763155 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.906971 0.733502 -1.432693 2 6 0 -1.283844 -0.548807 -0.991561 3 6 0 -1.268475 -1.071976 0.265318 4 6 0 -2.035745 -0.575472 1.458289 5 1 0 -2.946804 -1.173938 1.593400 6 1 0 -1.428884 -0.681917 2.362275 7 1 0 -2.329635 0.473225 1.367468 8 1 0 -0.821325 -2.056870 0.382444 9 6 0 0.810757 -0.171804 0.715200 10 17 0 2.025007 -0.941614 -0.365843 11 17 0 0.830448 1.595078 0.405294 12 1 0 -0.737683 -1.092847 -1.760617 13 1 0 -2.594002 1.155709 -0.695675 14 1 0 -1.126266 1.485230 -1.633441 15 1 0 -2.452475 0.589846 -2.373828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9351934 1.1537543 1.0150983 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 419.2404060736 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 3.54D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999997 -0.001784 0.000865 0.001339 Ang= -0.27 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -1115.61164019 A.U. after 11 cycles NFock= 11 Conv=0.33D-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 -0.000029132 0.000040009 -0.000000725 2 6 0.000318369 -0.000325078 0.000185989 3 6 -0.000158420 0.000060986 -0.000065542 4 6 0.000016616 -0.000057826 -0.000011667 5 1 0.000013196 -0.000015565 0.000032163 6 1 0.000010317 -0.000021973 -0.000012603 7 1 -0.000022709 0.000031202 -0.000017262 8 1 0.000015529 -0.000004358 -0.000010097 9 6 -0.000209319 0.000316390 -0.000097685 10 17 -0.000010145 -0.000006000 0.000007234 11 17 0.000014884 -0.000009544 -0.000013018 12 1 0.000016704 -0.000024525 0.000004580 13 1 0.000031401 -0.000017018 -0.000001957 14 1 -0.000019965 0.000008437 0.000003813 15 1 0.000012674 0.000024862 -0.000003223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325078 RMS 0.000099206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000357368 RMS 0.000076577 Search for a saddle point. Step number 51 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02188 0.00071 0.00186 0.00845 0.01257 Eigenvalues --- 0.01587 0.02798 0.04642 0.04726 0.04753 Eigenvalues --- 0.05341 0.05908 0.06059 0.07070 0.09568 Eigenvalues --- 0.11163 0.11591 0.12512 0.12736 0.13660 Eigenvalues --- 0.13824 0.15286 0.15922 0.16800 0.19327 Eigenvalues --- 0.20046 0.22575 0.26462 0.30198 0.30609 Eigenvalues --- 0.33634 0.33820 0.34184 0.34397 0.34694 Eigenvalues --- 0.35108 0.35249 0.35828 0.40802 Eigenvectors required to have negative eigenvalues: R9 A14 D17 D18 D16 1 0.85819 -0.15917 -0.13664 -0.13482 -0.13306 D25 A15 A12 A23 D23 1 -0.12510 -0.12310 0.12060 -0.12045 -0.11402 RFO step: Lambda0=5.206585929D-06 Lambda=-1.71240644D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.770 Iteration 1 RMS(Cart)= 0.01327940 RMS(Int)= 0.00013614 Iteration 2 RMS(Cart)= 0.00014140 RMS(Int)= 0.00000333 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82019 0.00000 0.00000 0.00022 0.00022 2.82041 R2 2.06445 0.00002 0.00000 -0.00008 -0.00008 2.06437 R3 2.08290 -0.00001 0.00000 -0.00047 -0.00047 2.08243 R4 2.07349 0.00000 0.00000 0.00027 0.00027 2.07376 R5 2.57287 -0.00029 0.00000 -0.00116 -0.00116 2.57170 R6 2.05774 -0.00000 0.00000 0.00002 0.00002 2.05775 R7 2.83987 -0.00001 0.00000 -0.00068 -0.00068 2.83919 R8 2.05597 -0.00001 0.00000 0.00004 0.00004 2.05601 R9 4.36519 -0.00036 0.00000 0.01522 0.01522 4.38041 R10 2.07564 -0.00001 0.00000 -0.00008 -0.00008 2.07557 R11 2.06733 0.00001 0.00000 0.00033 0.00033 2.06766 R12 2.06524 0.00001 0.00000 -0.00010 -0.00010 2.06515 R13 3.39923 0.00001 0.00000 -0.00016 -0.00016 3.39908 R14 3.39010 0.00002 0.00000 -0.00027 -0.00027 3.38983 A1 1.97713 -0.00001 0.00000 0.00016 0.00016 1.97728 A2 1.92208 0.00000 0.00000 0.00031 0.00031 1.92238 A3 1.92690 0.00001 0.00000 -0.00045 -0.00045 1.92644 A4 1.88045 -0.00000 0.00000 0.00045 0.00045 1.88090 A5 1.89294 0.00000 0.00000 -0.00040 -0.00040 1.89254 A6 1.86002 0.00000 0.00000 -0.00006 -0.00006 1.85996 A7 2.22403 -0.00004 0.00000 0.00109 0.00108 2.22511 A8 2.01524 0.00003 0.00000 -0.00076 -0.00076 2.01448 A9 2.04244 0.00001 0.00000 -0.00011 -0.00011 2.04233 A10 2.21444 0.00004 0.00000 0.00213 0.00212 2.21656 A11 2.03966 -0.00000 0.00000 0.00031 0.00029 2.03995 A12 1.61102 -0.00025 0.00000 -0.00726 -0.00725 1.60376 A13 2.00806 -0.00002 0.00000 -0.00073 -0.00073 2.00733 A14 1.74793 0.00015 0.00000 0.00131 0.00132 1.74925 A15 1.53265 0.00002 0.00000 -0.00175 -0.00175 1.53090 A16 1.91891 -0.00000 0.00000 -0.00029 -0.00029 1.91862 A17 1.91835 0.00000 0.00000 -0.00056 -0.00056 1.91779 A18 1.96965 -0.00001 0.00000 0.00091 0.00091 1.97056 A19 1.88122 -0.00000 0.00000 -0.00074 -0.00074 1.88048 A20 1.88599 0.00000 0.00000 0.00015 0.00015 1.88614 A21 1.88726 0.00001 0.00000 0.00047 0.00047 1.88774 A22 1.90053 -0.00001 0.00000 -0.00022 -0.00022 1.90031 A23 1.93911 0.00002 0.00000 0.00086 0.00086 1.93997 A24 1.88627 0.00000 0.00000 -0.00022 -0.00022 1.88605 D1 -0.24655 0.00004 0.00000 0.02268 0.02268 -0.22387 D2 2.95576 0.00002 0.00000 0.01817 0.01817 2.97392 D3 1.86061 0.00003 0.00000 0.02358 0.02358 1.88419 D4 -1.22028 0.00001 0.00000 0.01907 0.01907 -1.20121 D5 -2.37333 0.00004 0.00000 0.02341 0.02341 -2.34991 D6 0.82898 0.00002 0.00000 0.01890 0.01890 0.84788 D7 0.15980 -0.00005 0.00000 -0.00789 -0.00789 0.15191 D8 3.07044 0.00004 0.00000 0.00126 0.00126 3.07170 D9 -1.66435 -0.00006 0.00000 -0.00436 -0.00436 -1.66871 D10 -3.04332 -0.00003 0.00000 -0.00334 -0.00334 -3.04666 D11 -0.13268 0.00006 0.00000 0.00582 0.00582 -0.12686 D12 1.41571 -0.00004 0.00000 0.00019 0.00019 1.41590 D13 1.71607 0.00012 0.00000 0.03389 0.03389 1.74995 D14 -2.49900 0.00011 0.00000 0.03247 0.03247 -2.46654 D15 -0.39086 0.00012 0.00000 0.03329 0.03329 -0.35757 D16 -1.19816 0.00002 0.00000 0.02477 0.02477 -1.17339 D17 0.86995 0.00002 0.00000 0.02335 0.02335 0.89330 D18 2.97810 0.00003 0.00000 0.02417 0.02417 3.00227 D19 -2.80988 -0.00007 0.00000 0.02625 0.02625 -2.78363 D20 -0.74176 -0.00008 0.00000 0.02483 0.02483 -0.71694 D21 1.36638 -0.00007 0.00000 0.02565 0.02565 1.39203 D22 -1.13887 0.00000 0.00000 0.00002 0.00001 -1.13885 D23 0.93668 0.00001 0.00000 0.00012 0.00012 0.93679 D24 2.90815 -0.00000 0.00000 -0.00055 -0.00055 2.90760 D25 -1.29949 0.00001 0.00000 -0.00045 -0.00045 -1.29994 D26 0.89986 0.00001 0.00000 0.00045 0.00045 0.90031 D27 2.97540 0.00002 0.00000 0.00055 0.00055 2.97595 Item Value Threshold Converged? Maximum Force 0.000357 0.000015 NO RMS Force 0.000077 0.000010 NO Maximum Displacement 0.054419 0.000060 NO RMS Displacement 0.013282 0.000040 NO Predicted change in Energy=-5.731575D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030853 -0.105647 0.005491 2 6 0 0.077184 -0.068442 1.496804 3 6 0 1.125230 0.297451 2.284033 4 6 0 2.417616 0.919880 1.837224 5 1 0 2.391206 2.003896 2.012063 6 1 0 3.248928 0.508646 2.417727 7 1 0 2.626395 0.752447 0.777671 8 1 0 0.948379 0.324667 3.357210 9 6 0 1.797890 -1.905473 2.544478 10 17 0 0.527718 -2.798394 3.452622 11 17 0 2.013706 -2.708590 0.955068 12 1 0 -0.820272 -0.423066 2.001337 13 1 0 0.872357 0.407390 -0.465720 14 1 0 0.032446 -1.149274 -0.348331 15 1 0 -0.899887 0.347025 -0.359298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492496 0.000000 3 C 2.559668 1.360886 0.000000 4 C 3.178614 2.563258 1.502437 0.000000 5 H 3.748035 3.148774 2.142105 1.098343 0.000000 6 H 4.068445 3.352774 2.138357 1.094156 1.770882 7 H 2.840673 2.772993 2.174774 1.092828 1.773461 8 H 3.501577 2.091561 1.087992 2.196200 2.590556 9 C 3.578861 2.726378 2.318012 2.977733 3.989819 10 Cl 4.402326 3.388339 3.362570 4.472895 5.348811 11 Cl 3.407157 3.318732 3.404677 3.755947 4.844303 12 H 2.192845 1.088916 2.093811 3.509182 4.025401 13 H 1.092417 2.170303 2.763544 2.820288 3.315893 14 H 1.101976 2.138860 3.196331 3.840193 4.591045 15 H 1.097388 2.138316 3.330279 4.019788 4.381766 6 7 8 9 10 6 H 0.000000 7 H 1.771093 0.000000 8 H 2.491787 3.106888 0.000000 9 C 2.819495 3.297357 2.521057 0.000000 10 Cl 4.405962 4.916124 3.152708 1.798713 0.000000 11 Cl 3.743762 3.519323 4.013211 1.793822 2.907577 12 H 4.195219 3.841706 2.350665 3.057336 3.092812 13 H 3.737996 2.177553 3.824581 3.907332 5.074370 14 H 4.554726 3.407784 4.091756 3.472315 4.172785 15 H 4.995064 3.727162 4.150786 4.558911 5.144167 11 12 13 14 15 11 Cl 0.000000 12 H 3.788104 0.000000 13 H 3.609799 3.104999 0.000000 14 H 2.838258 2.602968 1.772691 0.000000 15 H 4.421919 2.484346 1.776462 1.763030 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.899411 0.744657 -1.433190 2 6 0 -1.281918 -0.540949 -0.993343 3 6 0 -1.277872 -1.071845 0.259711 4 6 0 -2.046125 -0.578851 1.453051 5 1 0 -2.944545 -1.193375 1.599877 6 1 0 -1.431145 -0.666758 2.353745 7 1 0 -2.360485 0.463245 1.355652 8 1 0 -0.831762 -2.057460 0.374934 9 6 0 0.810533 -0.175329 0.715781 10 17 0 2.023383 -0.945005 -0.366791 11 17 0 0.836443 1.592413 0.412110 12 1 0 -0.733375 -1.083127 -1.762031 13 1 0 -2.575317 1.175405 -0.690909 14 1 0 -1.115248 1.489062 -1.646027 15 1 0 -2.456419 0.600983 -2.367728 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9339183 1.1522968 1.0136376 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 419.0781974491 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 3.51D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999997 -0.001768 0.000850 0.001308 Ang= -0.27 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -1115.61164577 A.U. after 11 cycles NFock= 11 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 -0.000016164 0.000016365 -0.000003560 2 6 0.000070411 -0.000099821 0.000043465 3 6 -0.000049541 0.000034692 -0.000006434 4 6 0.000010543 -0.000016708 -0.000006268 5 1 0.000005551 -0.000008883 0.000004232 6 1 0.000004341 -0.000005559 -0.000002138 7 1 -0.000006921 0.000007834 -0.000007669 8 1 0.000010166 -0.000024343 -0.000003488 9 6 -0.000048399 0.000092816 -0.000014872 10 17 -0.000002724 0.000000113 0.000001607 11 17 0.000000672 -0.000001416 -0.000005157 12 1 0.000003753 -0.000002057 0.000002844 13 1 0.000014378 -0.000003111 -0.000002131 14 1 -0.000000603 0.000003323 0.000000923 15 1 0.000004535 0.000006755 -0.000001354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099821 RMS 0.000027522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103904 RMS 0.000019577 Search for a saddle point. Step number 52 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 45 46 47 48 49 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02184 0.00075 0.00186 0.00845 0.01256 Eigenvalues --- 0.01586 0.02795 0.04641 0.04723 0.04753 Eigenvalues --- 0.05341 0.05905 0.06049 0.07070 0.09565 Eigenvalues --- 0.11160 0.11585 0.12512 0.12735 0.13650 Eigenvalues --- 0.13824 0.15285 0.15921 0.16790 0.19327 Eigenvalues --- 0.20046 0.22567 0.26462 0.30198 0.30609 Eigenvalues --- 0.33634 0.33819 0.34184 0.34397 0.34694 Eigenvalues --- 0.35108 0.35249 0.35828 0.40801 Eigenvectors required to have negative eigenvalues: R9 A14 D17 D18 D16 1 0.85781 -0.15927 -0.13746 -0.13567 -0.13394 D25 A15 A12 A23 D23 1 -0.12536 -0.12329 0.12096 -0.12047 -0.11409 RFO step: Lambda0=3.313186444D-07 Lambda=-8.99518939D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00354416 RMS(Int)= 0.00000995 Iteration 2 RMS(Cart)= 0.00001031 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82041 0.00001 0.00000 0.00009 0.00009 2.82050 R2 2.06437 0.00001 0.00000 0.00000 0.00000 2.06437 R3 2.08243 -0.00000 0.00000 -0.00014 -0.00014 2.08229 R4 2.07376 -0.00000 0.00000 0.00006 0.00006 2.07383 R5 2.57170 -0.00006 0.00000 -0.00036 -0.00036 2.57135 R6 2.05775 -0.00000 0.00000 -0.00000 -0.00000 2.05775 R7 2.83919 0.00001 0.00000 -0.00016 -0.00016 2.83903 R8 2.05601 -0.00001 0.00000 -0.00001 -0.00001 2.05600 R9 4.38041 -0.00010 0.00000 0.00444 0.00444 4.38485 R10 2.07557 -0.00001 0.00000 -0.00004 -0.00004 2.07553 R11 2.06766 0.00000 0.00000 0.00009 0.00009 2.06775 R12 2.06515 0.00000 0.00000 -0.00002 -0.00002 2.06513 R13 3.39908 0.00000 0.00000 -0.00002 -0.00002 3.39906 R14 3.38983 0.00000 0.00000 -0.00001 -0.00001 3.38982 A1 1.97728 -0.00001 0.00000 -0.00001 -0.00001 1.97727 A2 1.92238 0.00000 0.00000 0.00008 0.00008 1.92246 A3 1.92644 0.00001 0.00000 -0.00007 -0.00007 1.92637 A4 1.88090 -0.00000 0.00000 0.00008 0.00008 1.88098 A5 1.89254 0.00000 0.00000 -0.00010 -0.00010 1.89244 A6 1.85996 0.00000 0.00000 0.00003 0.00003 1.85999 A7 2.22511 -0.00003 0.00000 0.00017 0.00017 2.22528 A8 2.01448 0.00002 0.00000 -0.00012 -0.00012 2.01435 A9 2.04233 0.00001 0.00000 0.00002 0.00002 2.04235 A10 2.21656 -0.00000 0.00000 0.00048 0.00048 2.21704 A11 2.03995 0.00000 0.00000 0.00014 0.00014 2.04009 A12 1.60376 -0.00005 0.00000 -0.00200 -0.00200 1.60177 A13 2.00733 0.00000 0.00000 -0.00007 -0.00007 2.00726 A14 1.74925 0.00003 0.00000 0.00022 0.00022 1.74947 A15 1.53090 -0.00001 0.00000 -0.00084 -0.00084 1.53007 A16 1.91862 0.00000 0.00000 -0.00001 -0.00001 1.91861 A17 1.91779 0.00000 0.00000 -0.00014 -0.00014 1.91765 A18 1.97056 -0.00000 0.00000 0.00019 0.00019 1.97075 A19 1.88048 -0.00000 0.00000 -0.00021 -0.00021 1.88027 A20 1.88614 -0.00000 0.00000 0.00002 0.00001 1.88616 A21 1.88774 0.00000 0.00000 0.00014 0.00014 1.88788 A22 1.90031 -0.00001 0.00000 -0.00015 -0.00015 1.90016 A23 1.93997 -0.00000 0.00000 0.00023 0.00023 1.94020 A24 1.88605 0.00000 0.00000 -0.00009 -0.00009 1.88596 D1 -0.22387 0.00001 0.00000 0.00632 0.00632 -0.21755 D2 2.97392 0.00000 0.00000 0.00475 0.00475 2.97867 D3 1.88419 0.00001 0.00000 0.00647 0.00647 1.89065 D4 -1.20121 -0.00000 0.00000 0.00490 0.00490 -1.19631 D5 -2.34991 0.00001 0.00000 0.00651 0.00651 -2.34341 D6 0.84788 0.00000 0.00000 0.00494 0.00494 0.85282 D7 0.15191 -0.00002 0.00000 -0.00275 -0.00275 0.14916 D8 3.07170 0.00001 0.00000 0.00038 0.00038 3.07208 D9 -1.66871 -0.00002 0.00000 -0.00157 -0.00157 -1.67028 D10 -3.04666 -0.00001 0.00000 -0.00116 -0.00116 -3.04782 D11 -0.12686 0.00002 0.00000 0.00196 0.00196 -0.12490 D12 1.41590 -0.00001 0.00000 0.00002 0.00002 1.41592 D13 1.74995 0.00003 0.00000 0.00947 0.00947 1.75942 D14 -2.46654 0.00003 0.00000 0.00912 0.00912 -2.45741 D15 -0.35757 0.00003 0.00000 0.00933 0.00933 -0.34824 D16 -1.17339 -0.00000 0.00000 0.00637 0.00637 -1.16702 D17 0.89330 -0.00000 0.00000 0.00603 0.00603 0.89933 D18 3.00227 -0.00000 0.00000 0.00624 0.00624 3.00850 D19 -2.78363 -0.00001 0.00000 0.00722 0.00722 -2.77641 D20 -0.71694 -0.00001 0.00000 0.00687 0.00687 -0.71006 D21 1.39203 -0.00001 0.00000 0.00708 0.00708 1.39911 D22 -1.13885 -0.00000 0.00000 -0.00016 -0.00016 -1.13901 D23 0.93679 -0.00001 0.00000 -0.00023 -0.00023 0.93656 D24 2.90760 0.00001 0.00000 -0.00019 -0.00019 2.90741 D25 -1.29994 0.00000 0.00000 -0.00025 -0.00026 -1.30020 D26 0.90031 0.00000 0.00000 0.00002 0.00002 0.90033 D27 2.97595 0.00000 0.00000 -0.00005 -0.00004 2.97591 Item Value Threshold Converged? Maximum Force 0.000104 0.000015 NO RMS Force 0.000020 0.000010 NO Maximum Displacement 0.014568 0.000060 NO RMS Displacement 0.003544 0.000040 NO Predicted change in Energy=-2.841067D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031333 -0.106945 0.005203 2 6 0 0.077771 -0.069344 1.496551 3 6 0 1.124770 0.299120 2.283650 4 6 0 2.417146 0.921574 1.837140 5 1 0 2.393434 2.004536 2.018641 6 1 0 3.249081 0.505264 2.413210 7 1 0 2.622946 0.760156 0.776082 8 1 0 0.948072 0.325753 3.356863 9 6 0 1.797761 -1.906074 2.544963 10 17 0 0.527194 -2.798370 3.453152 11 17 0 2.013675 -2.709968 0.955964 12 1 0 -0.819398 -0.424617 2.001134 13 1 0 0.874854 0.402617 -0.466174 14 1 0 0.028694 -1.150611 -0.348270 15 1 0 -0.897583 0.349426 -0.359730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492545 0.000000 3 C 2.559652 1.360697 0.000000 4 C 3.178985 2.563316 1.502350 0.000000 5 H 3.753906 3.152119 2.142004 1.098323 0.000000 6 H 4.065366 3.350768 2.138219 1.094206 1.770772 7 H 2.839468 2.772194 2.174822 1.092819 1.773447 8 H 3.501608 2.091479 1.087987 2.196073 2.588092 9 C 3.578759 2.726006 2.320362 2.979973 3.990578 10 Cl 4.402045 3.387898 3.364413 4.474527 5.348699 11 Cl 3.407251 3.318562 3.406981 3.758637 4.847685 12 H 2.192806 1.088915 2.093657 3.509179 4.027826 13 H 1.092418 2.170340 2.763096 2.820147 3.323633 14 H 1.101903 2.138904 3.198454 3.843783 4.598828 15 H 1.097422 2.138333 3.328649 4.017589 4.384842 6 7 8 9 10 6 H 0.000000 7 H 1.771216 0.000000 8 H 2.493461 3.107143 0.000000 9 C 2.817488 3.304338 2.522341 0.000000 10 Cl 4.405014 4.921584 3.153816 1.798705 0.000000 11 Cl 3.739988 3.527794 4.014403 1.793818 2.907471 12 H 4.193687 3.841116 2.350533 3.056139 3.091338 13 H 3.733409 2.174134 3.824510 3.904965 5.072307 14 H 4.553964 3.412527 4.093032 3.474351 4.173059 15 H 4.990823 3.721948 4.149707 4.559540 5.145550 11 12 13 14 15 11 Cl 0.000000 12 H 3.787019 0.000000 13 H 3.606602 3.105224 0.000000 14 H 2.841262 2.601158 1.772683 0.000000 15 H 4.423390 2.485747 1.776427 1.763019 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.897958 0.747648 -1.432924 2 6 0 -1.281429 -0.538717 -0.993780 3 6 0 -1.280376 -1.071936 0.258088 4 6 0 -2.048761 -0.579934 1.451643 5 1 0 -2.943630 -1.198773 1.601845 6 1 0 -1.431505 -0.662690 2.351329 7 1 0 -2.368745 0.460271 1.352457 8 1 0 -0.834127 -2.057550 0.372730 9 6 0 0.810612 -0.176260 0.715927 10 17 0 2.023024 -0.945883 -0.367159 11 17 0 0.838149 1.591728 0.413860 12 1 0 -0.732211 -1.080138 -1.762518 13 1 0 -2.570935 1.180202 -0.689031 14 1 0 -1.113217 1.490453 -1.648828 15 1 0 -2.458100 0.604050 -2.365639 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9336706 1.1518353 1.0131433 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 419.0288539315 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 3.50D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000503 0.000178 0.000330 Ang= -0.07 deg. 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) = -1115.61164604 A.U. after 8 cycles NFock= 8 Conv=0.76D-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 -0.000002504 0.000003259 -0.000000344 2 6 -0.000006598 -0.000012651 -0.000007286 3 6 0.000005819 0.000002589 0.000007627 4 6 0.000005007 0.000000571 -0.000000343 5 1 0.000001958 -0.000001392 -0.000000757 6 1 0.000000184 -0.000001233 -0.000000094 7 1 0.000000169 0.000001941 0.000000048 8 1 0.000006179 -0.000012347 0.000002181 9 6 -0.000015091 0.000014659 -0.000004290 10 17 0.000004938 0.000004430 -0.000000813 11 17 -0.000000711 0.000004017 0.000004695 12 1 -0.000000066 -0.000001539 0.000000782 13 1 0.000000372 -0.000001453 -0.000000395 14 1 0.000000126 -0.000001391 -0.000001481 15 1 0.000000219 0.000000541 0.000000470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015091 RMS 0.000005076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025339 RMS 0.000004550 Search for a saddle point. Step number 53 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 47 48 49 50 51 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02165 0.00066 0.00185 0.00846 0.01256 Eigenvalues --- 0.01583 0.02789 0.04640 0.04721 0.04753 Eigenvalues --- 0.05341 0.05904 0.06046 0.07068 0.09563 Eigenvalues --- 0.11159 0.11583 0.12511 0.12735 0.13647 Eigenvalues --- 0.13824 0.15284 0.15920 0.16786 0.19326 Eigenvalues --- 0.20046 0.22565 0.26462 0.30198 0.30609 Eigenvalues --- 0.33634 0.33819 0.34184 0.34397 0.34694 Eigenvalues --- 0.35108 0.35249 0.35828 0.40801 Eigenvectors required to have negative eigenvalues: R9 A14 D17 D18 D16 1 0.85514 -0.15986 -0.14647 -0.14491 -0.14338 D25 A15 A12 A23 D23 1 -0.12565 -0.12357 0.12293 -0.12097 -0.11440 RFO step: Lambda0=2.140289458D-08 Lambda=-1.69134906D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028386 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82050 0.00000 0.00000 0.00002 0.00002 2.82053 R2 2.06437 -0.00000 0.00000 -0.00000 -0.00000 2.06437 R3 2.08229 0.00000 0.00000 -0.00001 -0.00001 2.08229 R4 2.07383 -0.00000 0.00000 0.00000 0.00000 2.07383 R5 2.57135 0.00002 0.00000 -0.00005 -0.00005 2.57130 R6 2.05775 0.00000 0.00000 0.00000 0.00000 2.05775 R7 2.83903 0.00001 0.00000 -0.00001 -0.00001 2.83902 R8 2.05600 0.00000 0.00000 -0.00000 -0.00000 2.05599 R9 4.38485 -0.00003 0.00000 0.00087 0.00087 4.38572 R10 2.07553 -0.00000 0.00000 -0.00000 -0.00000 2.07553 R11 2.06775 0.00000 0.00000 0.00001 0.00001 2.06776 R12 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R13 3.39906 -0.00001 0.00000 -0.00004 -0.00004 3.39902 R14 3.38982 -0.00001 0.00000 -0.00003 -0.00003 3.38980 A1 1.97727 0.00000 0.00000 0.00000 0.00000 1.97728 A2 1.92246 0.00000 0.00000 -0.00000 -0.00000 1.92246 A3 1.92637 0.00000 0.00000 0.00000 0.00000 1.92638 A4 1.88098 -0.00000 0.00000 -0.00000 -0.00000 1.88098 A5 1.89244 0.00000 0.00000 -0.00001 -0.00001 1.89244 A6 1.85999 -0.00000 0.00000 0.00001 0.00001 1.86000 A7 2.22528 0.00000 0.00000 0.00001 0.00001 2.22530 A8 2.01435 -0.00000 0.00000 -0.00001 -0.00001 2.01434 A9 2.04235 -0.00000 0.00000 0.00000 0.00000 2.04235 A10 2.21704 0.00000 0.00000 0.00008 0.00008 2.21711 A11 2.04009 0.00000 0.00000 0.00002 0.00002 2.04011 A12 1.60177 -0.00001 0.00000 -0.00011 -0.00011 1.60166 A13 2.00726 -0.00000 0.00000 0.00000 0.00000 2.00727 A14 1.74947 0.00001 0.00000 -0.00006 -0.00006 1.74941 A15 1.53007 -0.00001 0.00000 -0.00033 -0.00033 1.52974 A16 1.91861 0.00000 0.00000 0.00002 0.00002 1.91863 A17 1.91765 -0.00000 0.00000 -0.00002 -0.00002 1.91763 A18 1.97075 0.00000 0.00000 0.00002 0.00002 1.97077 A19 1.88027 -0.00000 0.00000 -0.00002 -0.00002 1.88025 A20 1.88616 -0.00000 0.00000 -0.00002 -0.00002 1.88614 A21 1.88788 0.00000 0.00000 0.00001 0.00001 1.88789 A22 1.90016 -0.00000 0.00000 -0.00008 -0.00008 1.90008 A23 1.94020 -0.00000 0.00000 -0.00002 -0.00002 1.94017 A24 1.88596 0.00000 0.00000 -0.00001 -0.00001 1.88595 D1 -0.21755 0.00000 0.00000 0.00044 0.00044 -0.21712 D2 2.97867 0.00000 0.00000 0.00031 0.00031 2.97898 D3 1.89065 -0.00000 0.00000 0.00044 0.00044 1.89109 D4 -1.19631 0.00000 0.00000 0.00031 0.00031 -1.19600 D5 -2.34341 0.00000 0.00000 0.00044 0.00044 -2.34296 D6 0.85282 0.00000 0.00000 0.00032 0.00032 0.85313 D7 0.14916 -0.00000 0.00000 -0.00033 -0.00033 0.14882 D8 3.07208 0.00001 0.00000 0.00023 0.00023 3.07232 D9 -1.67028 -0.00000 0.00000 -0.00019 -0.00019 -1.67047 D10 -3.04782 -0.00000 0.00000 -0.00021 -0.00021 -3.04803 D11 -0.12490 0.00001 0.00000 0.00036 0.00036 -0.12454 D12 1.41592 -0.00000 0.00000 -0.00006 -0.00006 1.41586 D13 1.75942 0.00000 0.00000 0.00075 0.00075 1.76017 D14 -2.45741 0.00000 0.00000 0.00073 0.00073 -2.45669 D15 -0.34824 0.00000 0.00000 0.00074 0.00074 -0.34750 D16 -1.16702 -0.00000 0.00000 0.00019 0.00019 -1.16683 D17 0.89933 -0.00000 0.00000 0.00017 0.00017 0.89949 D18 3.00850 -0.00000 0.00000 0.00018 0.00018 3.00869 D19 -2.77641 0.00000 0.00000 0.00059 0.00059 -2.77583 D20 -0.71006 0.00000 0.00000 0.00056 0.00056 -0.70950 D21 1.39911 0.00000 0.00000 0.00058 0.00058 1.39969 D22 -1.13901 -0.00000 0.00000 -0.00014 -0.00014 -1.13915 D23 0.93656 -0.00000 0.00000 -0.00021 -0.00021 0.93635 D24 2.90741 -0.00000 0.00000 -0.00018 -0.00018 2.90723 D25 -1.30020 -0.00000 0.00000 -0.00025 -0.00025 -1.30045 D26 0.90033 -0.00000 0.00000 -0.00012 -0.00012 0.90021 D27 2.97591 0.00000 0.00000 -0.00020 -0.00020 2.97571 Item Value Threshold Converged? Maximum Force 0.000025 0.000015 NO RMS Force 0.000005 0.000010 YES Maximum Displacement 0.001116 0.000060 NO RMS Displacement 0.000284 0.000040 NO Predicted change in Energy= 2.244526D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031336 -0.106945 0.005109 2 6 0 0.077786 -0.069366 1.496471 3 6 0 1.124678 0.299318 2.283566 4 6 0 2.417099 0.921724 1.837142 5 1 0 2.393639 2.004610 2.019122 6 1 0 3.249028 0.505003 2.412931 7 1 0 2.622736 0.760746 0.775986 8 1 0 0.948056 0.325667 3.356795 9 6 0 1.797881 -1.906271 2.545079 10 17 0 0.527350 -2.798380 3.453461 11 17 0 2.013545 -2.710305 0.956133 12 1 0 -0.819347 -0.424750 2.001045 13 1 0 0.874959 0.402449 -0.466266 14 1 0 0.028488 -1.150605 -0.348370 15 1 0 -0.897486 0.349622 -0.359822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492558 0.000000 3 C 2.559651 1.360673 0.000000 4 C 3.179052 2.563338 1.502343 0.000000 5 H 3.754383 3.152414 2.142011 1.098321 0.000000 6 H 4.065172 3.350608 2.138201 1.094209 1.770761 7 H 2.839453 2.772175 2.174831 1.092819 1.773435 8 H 3.501618 2.091466 1.087985 2.196069 2.588035 9 C 3.579064 2.726266 2.320821 2.980295 3.990808 10 Cl 4.402384 3.388132 3.364698 4.474686 5.348745 11 Cl 3.407504 3.318687 3.407343 3.759077 4.848179 12 H 2.192811 1.088917 2.093639 3.509194 4.028076 13 H 1.092418 2.170352 2.763073 2.820201 3.324224 14 H 1.101899 2.138912 3.198593 3.844018 4.599385 15 H 1.097423 2.138347 3.328540 4.017515 4.385187 6 7 8 9 10 6 H 0.000000 7 H 1.771224 0.000000 8 H 2.493494 3.107157 0.000000 9 C 2.817363 3.305005 2.522426 0.000000 10 Cl 4.404835 4.922083 3.153730 1.798685 0.000000 11 Cl 3.739904 3.528705 4.014421 1.793803 2.907435 12 H 4.193538 3.841107 2.350511 3.056265 3.091477 13 H 3.733161 2.174003 3.824531 3.905147 5.072514 14 H 4.553866 3.412852 4.093072 3.474742 4.173482 15 H 4.990579 3.721699 4.149680 4.559880 5.145989 11 12 13 14 15 11 Cl 0.000000 12 H 3.786935 0.000000 13 H 3.606776 3.105246 0.000000 14 H 2.841627 2.601046 1.772678 0.000000 15 H 4.423685 2.485850 1.776424 1.763020 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.898206 0.748331 -1.432544 2 6 0 -1.281629 -0.538201 -0.993914 3 6 0 -1.280682 -1.072005 0.257678 4 6 0 -2.048890 -0.580483 1.451536 5 1 0 -2.943478 -1.199679 1.601934 6 1 0 -1.431319 -0.663165 2.351015 7 1 0 -2.369312 0.459613 1.352630 8 1 0 -0.834171 -2.057540 0.371964 9 6 0 0.810789 -0.176462 0.715899 10 17 0 2.023028 -0.945927 -0.367460 11 17 0 0.838468 1.591579 0.414245 12 1 0 -0.732379 -1.079276 -1.762875 13 1 0 -2.570972 1.180711 -0.688360 14 1 0 -1.113484 1.491152 -1.648434 15 1 0 -2.458598 0.605027 -2.365155 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9336358 1.1516864 1.0130040 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 419.0150021408 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 3.49D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000167 -0.000027 0.000035 Ang= -0.02 deg. 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) = -1115.61164603 A.U. after 6 cycles NFock= 6 Conv=0.91D-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 -0.000000795 0.000001282 0.000002452 2 6 -0.000006630 -0.000004334 -0.000009488 3 6 0.000010492 -0.000007972 0.000009452 4 6 0.000001784 0.000004640 -0.000001274 5 1 0.000001416 -0.000000284 0.000000109 6 1 0.000000368 -0.000001178 -0.000000353 7 1 -0.000000334 0.000000645 -0.000000351 8 1 0.000002440 -0.000001185 0.000002477 9 6 -0.000014813 0.000004478 -0.000008032 10 17 0.000005466 0.000003986 -0.000000474 11 17 0.000000746 0.000003038 0.000005477 12 1 0.000000440 -0.000002104 0.000000423 13 1 0.000000258 -0.000000278 0.000000295 14 1 -0.000000508 -0.000001043 -0.000000774 15 1 -0.000000330 0.000000309 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014813 RMS 0.000004385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013943 RMS 0.000003156 Search for a saddle point. Step number 54 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 47 48 49 50 51 52 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01767 -0.00019 0.00185 0.00839 0.01251 Eigenvalues --- 0.01559 0.02692 0.04613 0.04693 0.04753 Eigenvalues --- 0.05340 0.05903 0.06040 0.07075 0.09563 Eigenvalues --- 0.11159 0.11583 0.12511 0.12734 0.13648 Eigenvalues --- 0.13824 0.15284 0.15921 0.16782 0.19321 Eigenvalues --- 0.20046 0.22565 0.26457 0.30197 0.30609 Eigenvalues --- 0.33634 0.33819 0.34184 0.34397 0.34694 Eigenvalues --- 0.35108 0.35249 0.35828 0.40795 Eigenvectors required to have negative eigenvalues: R9 D16 D18 D17 A14 1 0.78405 -0.21520 -0.21518 -0.21453 -0.15797 A12 A23 D4 D6 D2 1 0.13855 -0.12357 -0.12311 -0.11550 -0.11347 RFO step: Lambda0=1.557629816D-08 Lambda=-1.89508691D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00646849 RMS(Int)= 0.00003236 Iteration 2 RMS(Cart)= 0.00003361 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82053 -0.00000 0.00000 -0.00028 -0.00028 2.82025 R2 2.06437 0.00000 0.00000 -0.00000 -0.00000 2.06437 R3 2.08229 0.00000 0.00000 0.00017 0.00017 2.08246 R4 2.07383 0.00000 0.00000 -0.00009 -0.00009 2.07374 R5 2.57130 0.00001 0.00000 0.00067 0.00067 2.57197 R6 2.05775 0.00000 0.00000 -0.00007 -0.00007 2.05769 R7 2.83902 0.00000 0.00000 0.00025 0.00025 2.83927 R8 2.05599 0.00000 0.00000 -0.00004 -0.00004 2.05596 R9 4.38572 -0.00001 0.00000 -0.01670 -0.01670 4.36901 R10 2.07553 -0.00000 0.00000 0.00003 0.00003 2.07555 R11 2.06776 0.00000 0.00000 -0.00016 -0.00016 2.06760 R12 2.06513 -0.00000 0.00000 0.00001 0.00001 2.06514 R13 3.39902 -0.00001 0.00000 0.00105 0.00105 3.40008 R14 3.38980 -0.00001 0.00000 0.00107 0.00107 3.39087 A1 1.97728 -0.00000 0.00000 0.00003 0.00003 1.97730 A2 1.92246 0.00000 0.00000 -0.00008 -0.00008 1.92238 A3 1.92638 0.00000 0.00000 -0.00006 -0.00006 1.92631 A4 1.88098 -0.00000 0.00000 -0.00013 -0.00013 1.88085 A5 1.89244 0.00000 0.00000 0.00024 0.00024 1.89268 A6 1.86000 -0.00000 0.00000 0.00001 0.00001 1.86000 A7 2.22530 -0.00000 0.00000 -0.00037 -0.00037 2.22492 A8 2.01434 0.00000 0.00000 0.00034 0.00034 2.01468 A9 2.04235 0.00000 0.00000 -0.00005 -0.00005 2.04231 A10 2.21711 -0.00000 0.00000 -0.00111 -0.00112 2.21600 A11 2.04011 0.00000 0.00000 -0.00056 -0.00057 2.03954 A12 1.60166 -0.00001 0.00000 0.00262 0.00262 1.60428 A13 2.00727 -0.00000 0.00000 0.00022 0.00021 2.00747 A14 1.74941 0.00001 0.00000 0.00055 0.00055 1.74996 A15 1.52974 -0.00000 0.00000 0.00400 0.00400 1.53374 A16 1.91863 0.00000 0.00000 -0.00013 -0.00013 1.91849 A17 1.91763 -0.00000 0.00000 0.00032 0.00032 1.91795 A18 1.97077 0.00000 0.00000 -0.00042 -0.00042 1.97035 A19 1.88025 -0.00000 0.00000 0.00038 0.00038 1.88063 A20 1.88614 -0.00000 0.00000 0.00006 0.00006 1.88620 A21 1.88789 0.00000 0.00000 -0.00018 -0.00018 1.88771 A22 1.90008 -0.00000 0.00000 0.00117 0.00117 1.90124 A23 1.94017 0.00000 0.00000 0.00001 0.00001 1.94019 A24 1.88595 0.00000 0.00000 -0.00019 -0.00019 1.88576 D1 -0.21712 0.00000 0.00000 -0.00885 -0.00885 -0.22596 D2 2.97898 0.00000 0.00000 -0.00712 -0.00712 2.97187 D3 1.89109 -0.00000 0.00000 -0.00905 -0.00905 1.88203 D4 -1.19600 0.00000 0.00000 -0.00732 -0.00732 -1.20332 D5 -2.34296 -0.00000 0.00000 -0.00913 -0.00913 -2.35209 D6 0.85313 0.00000 0.00000 -0.00740 -0.00740 0.84573 D7 0.14882 0.00000 0.00000 0.00528 0.00527 0.15410 D8 3.07232 0.00000 0.00000 -0.00304 -0.00304 3.06928 D9 -1.67047 -0.00000 0.00000 0.00276 0.00276 -1.66771 D10 -3.04803 0.00000 0.00000 0.00353 0.00353 -3.04450 D11 -0.12454 0.00000 0.00000 -0.00479 -0.00478 -0.12932 D12 1.41586 -0.00000 0.00000 0.00102 0.00102 1.41688 D13 1.76017 0.00000 0.00000 -0.01737 -0.01737 1.74280 D14 -2.45669 0.00000 0.00000 -0.01679 -0.01679 -2.47348 D15 -0.34750 0.00000 0.00000 -0.01707 -0.01707 -0.36457 D16 -1.16683 0.00000 0.00000 -0.00911 -0.00911 -1.17594 D17 0.89949 0.00000 0.00000 -0.00853 -0.00853 0.89097 D18 3.00869 0.00000 0.00000 -0.00881 -0.00881 2.99988 D19 -2.77583 -0.00000 0.00000 -0.01390 -0.01390 -2.78973 D20 -0.70950 -0.00000 0.00000 -0.01332 -0.01332 -0.72282 D21 1.39969 -0.00000 0.00000 -0.01360 -0.01360 1.38609 D22 -1.13915 -0.00000 0.00000 0.00250 0.00250 -1.13665 D23 0.93635 0.00000 0.00000 0.00302 0.00302 0.93937 D24 2.90723 -0.00000 0.00000 0.00288 0.00288 2.91012 D25 -1.30045 0.00000 0.00000 0.00340 0.00340 -1.29705 D26 0.90021 -0.00000 0.00000 0.00192 0.00193 0.90214 D27 2.97571 0.00000 0.00000 0.00244 0.00244 2.97815 Item Value Threshold Converged? Maximum Force 0.000014 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.026990 0.000060 NO RMS Displacement 0.006468 0.000040 NO Predicted change in Energy=-3.491909D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030857 -0.106091 0.006621 2 6 0 0.077367 -0.069053 1.497846 3 6 0 1.126248 0.295404 2.284879 4 6 0 2.418102 0.918411 1.837207 5 1 0 2.389059 2.003158 2.006979 6 1 0 3.249439 0.511564 2.420701 7 1 0 2.628653 0.746464 0.778733 8 1 0 0.948645 0.324990 3.357843 9 6 0 1.796402 -1.902185 2.543258 10 17 0 0.525187 -2.797585 3.448545 11 17 0 2.015397 -2.703950 0.952983 12 1 0 -0.820401 -0.422434 2.002618 13 1 0 0.871933 0.407585 -0.464656 14 1 0 0.033182 -1.149684 -0.347344 15 1 0 -0.900318 0.345924 -0.357834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492410 0.000000 3 C 2.559597 1.361029 0.000000 4 C 3.177985 2.563063 1.502476 0.000000 5 H 3.743191 3.145980 2.142042 1.098335 0.000000 6 H 4.070448 3.354224 2.138484 1.094125 1.770952 7 H 2.841048 2.773311 2.174661 1.092825 1.773492 8 H 3.501265 2.091407 1.087966 2.196312 2.591500 9 C 3.574581 2.721827 2.311983 2.973346 3.986294 10 Cl 4.397197 3.383882 3.358865 4.470813 5.347827 11 Cl 3.403362 3.315949 3.400096 3.750403 4.838118 12 H 2.192879 1.088880 2.093897 3.509007 4.022952 13 H 1.092417 2.170238 2.763549 2.819602 3.310061 14 H 1.101991 2.138794 3.195570 3.838897 4.586219 15 H 1.097375 2.138135 3.330683 4.019683 4.377072 6 7 8 9 10 6 H 0.000000 7 H 1.771048 0.000000 8 H 2.491324 3.106747 0.000000 9 C 2.820022 3.289610 2.518442 0.000000 10 Cl 4.407775 4.910473 3.152462 1.799242 0.000000 11 Cl 3.743873 3.508817 4.011956 1.794369 2.908148 12 H 4.196515 3.841899 2.350489 3.054441 3.089118 13 H 3.740138 2.178743 3.824161 3.903489 5.070157 14 H 4.556987 3.405862 4.091595 3.468542 4.167304 15 H 4.996816 3.729055 4.150344 4.554407 5.138310 11 12 13 14 15 11 Cl 0.000000 12 H 3.787981 0.000000 13 H 3.605394 3.104894 0.000000 14 H 2.834744 2.603808 1.772669 0.000000 15 H 4.418299 2.483646 1.776537 1.763059 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.895355 0.736114 -1.438424 2 6 0 -1.277990 -0.547060 -0.991643 3 6 0 -1.274184 -1.071048 0.264471 4 6 0 -2.044938 -0.572304 1.453852 5 1 0 -2.946232 -1.183075 1.598655 6 1 0 -1.433704 -0.660235 2.357052 7 1 0 -2.354918 0.470735 1.352620 8 1 0 -0.830196 -2.057033 0.384382 9 6 0 0.807759 -0.173080 0.716611 10 17 0 2.023142 -0.944337 -0.362871 11 17 0 0.831987 1.594322 0.407642 12 1 0 -0.729365 -1.093525 -1.757180 13 1 0 -2.572892 1.169838 -0.699369 14 1 0 -1.111209 1.480029 -1.653109 15 1 0 -2.450418 0.587777 -2.373374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9342579 1.1544886 1.0156503 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 419.2731692882 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 3.51D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999996 0.002717 0.000314 -0.000834 Ang= 0.33 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -1115.61164653 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -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 -0.000019212 0.000013418 0.000005242 2 6 -0.000059390 -0.000109221 -0.000093237 3 6 0.000036379 0.000047274 0.000084042 4 6 0.000044624 -0.000030360 0.000000737 5 1 0.000002697 -0.000006309 0.000002556 6 1 0.000001799 -0.000007970 -0.000004599 7 1 -0.000000647 0.000010858 -0.000006670 8 1 0.000051969 -0.000074859 0.000024393 9 6 -0.000116243 0.000096272 -0.000049270 10 17 0.000042705 0.000039666 -0.000003574 11 17 0.000003997 0.000045851 0.000053418 12 1 0.000001545 -0.000020992 -0.000001045 13 1 0.000009278 -0.000004148 -0.000001491 14 1 -0.000003501 -0.000006854 -0.000006859 15 1 0.000004002 0.000007375 -0.000003643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116243 RMS 0.000042634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193197 RMS 0.000035559 Search for a saddle point. Step number 55 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 45 46 47 48 49 50 51 52 53 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01032 0.00020 0.00183 0.00754 0.01237 Eigenvalues --- 0.01572 0.02598 0.04593 0.04686 0.04753 Eigenvalues --- 0.05340 0.05907 0.06043 0.07056 0.09595 Eigenvalues --- 0.11160 0.11594 0.12512 0.12736 0.13654 Eigenvalues --- 0.13824 0.15286 0.15928 0.16795 0.19318 Eigenvalues --- 0.20046 0.22573 0.26461 0.30200 0.30615 Eigenvalues --- 0.33636 0.33819 0.34184 0.34397 0.34695 Eigenvalues --- 0.35108 0.35250 0.35828 0.40789 Eigenvectors required to have negative eigenvalues: R9 D17 D18 D16 A14 1 0.86565 -0.16871 -0.16798 -0.16381 -0.13542 A15 D11 D7 A23 D26 1 -0.12249 0.11920 -0.11709 -0.11171 0.10232 RFO step: Lambda0=2.400810756D-06 Lambda=-1.54634209D-06. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.989 Iteration 1 RMS(Cart)= 0.00706092 RMS(Int)= 0.00003864 Iteration 2 RMS(Cart)= 0.00004016 RMS(Int)= 0.00000267 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82025 0.00001 0.00000 0.00030 0.00030 2.82055 R2 2.06437 0.00001 0.00000 0.00000 0.00000 2.06437 R3 2.08246 0.00001 0.00000 -0.00019 -0.00019 2.08227 R4 2.07374 0.00000 0.00000 0.00010 0.00010 2.07384 R5 2.57197 0.00014 0.00000 -0.00075 -0.00075 2.57122 R6 2.05769 0.00000 0.00000 0.00008 0.00008 2.05776 R7 2.83927 0.00003 0.00000 -0.00028 -0.00028 2.83899 R8 2.05596 0.00001 0.00000 0.00004 0.00004 2.05600 R9 4.36901 -0.00019 0.00000 0.01840 0.01840 4.38741 R10 2.07555 -0.00001 0.00000 -0.00003 -0.00003 2.07552 R11 2.06760 0.00000 0.00000 0.00017 0.00017 2.06777 R12 2.06514 0.00000 0.00000 -0.00001 -0.00001 2.06513 R13 3.40008 -0.00005 0.00000 -0.00116 -0.00116 3.39891 R14 3.39087 -0.00007 0.00000 -0.00118 -0.00118 3.38969 A1 1.97730 -0.00001 0.00000 -0.00003 -0.00003 1.97727 A2 1.92238 0.00001 0.00000 0.00008 0.00008 1.92247 A3 1.92631 0.00001 0.00000 0.00008 0.00008 1.92639 A4 1.88085 -0.00000 0.00000 0.00013 0.00013 1.88098 A5 1.89268 -0.00000 0.00000 -0.00026 -0.00026 1.89242 A6 1.86000 -0.00000 0.00000 -0.00001 -0.00001 1.85999 A7 2.22492 -0.00000 0.00000 0.00041 0.00041 2.22533 A8 2.01468 -0.00000 0.00000 -0.00037 -0.00037 2.01431 A9 2.04231 0.00001 0.00000 0.00005 0.00005 2.04235 A10 2.21600 -0.00001 0.00000 0.00123 0.00122 2.21722 A11 2.03954 0.00002 0.00000 0.00062 0.00060 2.04014 A12 1.60428 -0.00002 0.00000 -0.00287 -0.00287 1.60141 A13 2.00747 -0.00001 0.00000 -0.00021 -0.00022 2.00725 A14 1.74996 0.00002 0.00000 -0.00058 -0.00058 1.74939 A15 1.53374 -0.00004 0.00000 -0.00434 -0.00434 1.52940 A16 1.91849 0.00000 0.00000 0.00015 0.00015 1.91864 A17 1.91795 -0.00000 0.00000 -0.00035 -0.00035 1.91760 A18 1.97035 0.00001 0.00000 0.00046 0.00046 1.97081 A19 1.88063 0.00000 0.00000 -0.00042 -0.00042 1.88022 A20 1.88620 -0.00000 0.00000 -0.00007 -0.00007 1.88614 A21 1.88771 -0.00000 0.00000 0.00019 0.00019 1.88790 A22 1.90124 -0.00001 0.00000 -0.00129 -0.00129 1.89996 A23 1.94019 -0.00002 0.00000 -0.00001 -0.00001 1.94017 A24 1.88576 0.00004 0.00000 0.00020 0.00020 1.88597 D1 -0.22596 0.00001 0.00000 0.00950 0.00950 -0.21646 D2 2.97187 0.00001 0.00000 0.00764 0.00764 2.97951 D3 1.88203 0.00000 0.00000 0.00971 0.00971 1.89175 D4 -1.20332 0.00000 0.00000 0.00786 0.00786 -1.19547 D5 -2.35209 0.00001 0.00000 0.00980 0.00980 -2.34229 D6 0.84573 0.00001 0.00000 0.00794 0.00794 0.85368 D7 0.15410 -0.00002 0.00000 -0.00569 -0.00569 0.14841 D8 3.06928 0.00003 0.00000 0.00333 0.00333 3.07261 D9 -1.66771 -0.00002 0.00000 -0.00298 -0.00298 -1.67068 D10 -3.04450 -0.00002 0.00000 -0.00382 -0.00382 -3.04832 D11 -0.12932 0.00003 0.00000 0.00520 0.00520 -0.12412 D12 1.41688 -0.00002 0.00000 -0.00111 -0.00111 1.41577 D13 1.74280 0.00003 0.00000 0.01896 0.01896 1.76176 D14 -2.47348 0.00003 0.00000 0.01833 0.01833 -2.45515 D15 -0.36457 0.00003 0.00000 0.01863 0.01863 -0.34594 D16 -1.17594 -0.00003 0.00000 0.01000 0.01000 -1.16594 D17 0.89097 -0.00003 0.00000 0.00936 0.00936 0.90033 D18 2.99988 -0.00002 0.00000 0.00967 0.00967 3.00954 D19 -2.78973 0.00001 0.00000 0.01518 0.01518 -2.77454 D20 -0.72282 0.00001 0.00000 0.01455 0.01455 -0.70827 D21 1.38609 0.00001 0.00000 0.01486 0.01486 1.40095 D22 -1.13665 -0.00003 0.00000 -0.00273 -0.00273 -1.13938 D23 0.93937 -0.00000 0.00000 -0.00330 -0.00330 0.93607 D24 2.91012 -0.00002 0.00000 -0.00315 -0.00315 2.90696 D25 -1.29705 0.00000 0.00000 -0.00372 -0.00372 -1.30078 D26 0.90214 -0.00000 0.00000 -0.00212 -0.00212 0.90002 D27 2.97815 0.00002 0.00000 -0.00269 -0.00269 2.97547 Item Value Threshold Converged? Maximum Force 0.000193 0.000015 NO RMS Force 0.000036 0.000010 NO Maximum Displacement 0.029564 0.000060 NO RMS Displacement 0.007062 0.000040 NO Predicted change in Energy= 4.275332D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031387 -0.107024 0.004979 2 6 0 0.077833 -0.069356 1.496351 3 6 0 1.124548 0.299692 2.283440 4 6 0 2.417017 0.922053 1.837134 5 1 0 2.394075 2.004756 2.020260 6 1 0 3.249002 0.504416 2.412193 7 1 0 2.622196 0.762108 0.775734 8 1 0 0.948000 0.325763 3.356691 9 6 0 1.798002 -1.906730 2.545233 10 17 0 0.527508 -2.798486 3.453898 11 17 0 2.013317 -2.710967 0.956409 12 1 0 -0.819243 -0.424904 2.000918 13 1 0 0.875181 0.402067 -0.466420 14 1 0 0.028199 -1.150700 -0.348430 15 1 0 -0.897274 0.349830 -0.360011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492571 0.000000 3 C 2.559649 1.360632 0.000000 4 C 3.179155 2.563359 1.502331 0.000000 5 H 3.755432 3.152998 2.142009 1.098320 0.000000 6 H 4.064675 3.350268 2.138175 1.094218 1.770743 7 H 2.839322 2.772076 2.174846 1.092818 1.773431 8 H 3.501637 2.091453 1.087988 2.196048 2.587701 9 C 3.579491 2.726734 2.321717 2.981039 3.991318 10 Cl 4.402857 3.388562 3.365284 4.475107 5.348880 11 Cl 3.407900 3.318997 3.408076 3.759984 4.849205 12 H 2.192805 1.088920 2.093606 3.509202 4.028527 13 H 1.092418 2.170362 2.763040 2.820284 3.325541 14 H 1.101892 2.138921 3.198805 3.844404 4.600539 15 H 1.097427 2.138371 3.328380 4.017389 4.386051 6 7 8 9 10 6 H 0.000000 7 H 1.771240 0.000000 8 H 2.493712 3.107196 0.000000 9 C 2.817219 3.306527 2.522893 0.000000 10 Cl 4.404639 4.923222 3.153918 1.798626 0.000000 11 Cl 3.739640 3.530669 4.014720 1.793744 2.907359 12 H 4.193257 3.841039 2.350484 3.056479 3.091729 13 H 3.732548 2.173623 3.824565 3.905406 5.072801 14 H 4.553462 3.413415 4.093152 3.475207 4.173991 15 H 4.990052 3.721097 4.149637 4.560375 5.146630 11 12 13 14 15 11 Cl 0.000000 12 H 3.786882 0.000000 13 H 3.607045 3.105271 0.000000 14 H 2.842134 2.600841 1.772677 0.000000 15 H 4.424136 2.486018 1.776414 1.763016 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.898424 0.749541 -1.431989 2 6 0 -1.282008 -0.537345 -0.994128 3 6 0 -1.281355 -1.072066 0.257028 4 6 0 -2.049351 -0.581230 1.451289 5 1 0 -2.943324 -1.201195 1.602163 6 1 0 -1.431223 -0.663452 2.350438 7 1 0 -2.370718 0.458596 1.352618 8 1 0 -0.834664 -2.057585 0.370764 9 6 0 0.811093 -0.176789 0.715844 10 17 0 2.023000 -0.946120 -0.367886 11 17 0 0.839149 1.591303 0.414876 12 1 0 -0.732711 -1.077936 -1.763403 13 1 0 -2.570843 1.181749 -0.687392 14 1 0 -1.113601 1.492265 -1.647813 15 1 0 -2.459175 0.606796 -2.364474 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9335721 1.1514045 1.0127363 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 418.9890213430 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 3.49D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999995 -0.002977 -0.000337 0.000927 Ang= -0.36 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -1115.61164601 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -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 0.000000247 0.000000824 0.000000801 2 6 -0.000005564 0.000000291 -0.000005401 3 6 0.000008324 -0.000005433 0.000006617 4 6 -0.000000934 0.000004569 -0.000001288 5 1 0.000001058 -0.000000037 -0.000000008 6 1 0.000000480 -0.000000524 -0.000000025 7 1 -0.000000398 -0.000000097 -0.000000165 8 1 0.000000261 0.000003605 0.000000843 9 6 -0.000004625 -0.000002105 -0.000003218 10 17 0.000001629 0.000000325 0.000000298 11 17 0.000000466 -0.000000672 0.000000747 12 1 0.000000298 -0.000000693 0.000000166 13 1 -0.000000266 0.000000006 0.000000392 14 1 -0.000000468 -0.000000016 -0.000000216 15 1 -0.000000508 -0.000000045 0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008324 RMS 0.000002517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007188 RMS 0.000001517 Search for a saddle point. Step number 56 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 47 48 49 50 51 52 53 54 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00966 0.00024 0.00182 0.00736 0.01235 Eigenvalues --- 0.01570 0.02581 0.04586 0.04684 0.04753 Eigenvalues --- 0.05340 0.05904 0.06034 0.07053 0.09592 Eigenvalues --- 0.11158 0.11590 0.12512 0.12735 0.13647 Eigenvalues --- 0.13824 0.15285 0.15927 0.16783 0.19317 Eigenvalues --- 0.20047 0.22567 0.26458 0.30200 0.30614 Eigenvalues --- 0.33635 0.33819 0.34184 0.34397 0.34695 Eigenvalues --- 0.35108 0.35250 0.35828 0.40787 Eigenvectors required to have negative eigenvalues: R9 D17 D18 D16 A14 1 0.86973 -0.16498 -0.16419 -0.15957 -0.13253 A15 D11 D7 A23 D26 1 -0.12185 0.11996 -0.11770 -0.11038 0.10378 RFO step: Lambda0=8.998183839D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034258 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82055 -0.00000 0.00000 0.00001 0.00001 2.82056 R2 2.06437 -0.00000 0.00000 -0.00000 -0.00000 2.06437 R3 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 R4 2.07384 0.00000 0.00000 0.00000 0.00000 2.07384 R5 2.57122 0.00001 0.00000 0.00000 0.00000 2.57122 R6 2.05776 0.00000 0.00000 0.00000 0.00000 2.05776 R7 2.83899 0.00000 0.00000 -0.00001 -0.00001 2.83898 R8 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R9 4.38741 0.00000 0.00000 0.00056 0.00056 4.38797 R10 2.07552 0.00000 0.00000 -0.00000 -0.00000 2.07552 R11 2.06777 0.00000 0.00000 0.00001 0.00001 2.06778 R12 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R13 3.39891 -0.00000 0.00000 -0.00005 -0.00005 3.39886 R14 3.38969 -0.00000 0.00000 -0.00005 -0.00005 3.38963 A1 1.97727 -0.00000 0.00000 0.00000 0.00000 1.97727 A2 1.92247 0.00000 0.00000 0.00001 0.00001 1.92247 A3 1.92639 0.00000 0.00000 -0.00000 -0.00000 1.92639 A4 1.88098 -0.00000 0.00000 0.00000 0.00000 1.88098 A5 1.89242 0.00000 0.00000 -0.00001 -0.00001 1.89241 A6 1.85999 -0.00000 0.00000 -0.00000 -0.00000 1.85999 A7 2.22533 -0.00000 0.00000 0.00002 0.00002 2.22535 A8 2.01431 0.00000 0.00000 -0.00001 -0.00001 2.01430 A9 2.04235 0.00000 0.00000 -0.00000 -0.00000 2.04235 A10 2.21722 -0.00000 0.00000 0.00005 0.00005 2.21727 A11 2.04014 0.00000 0.00000 0.00001 0.00001 2.04016 A12 1.60141 -0.00000 0.00000 -0.00015 -0.00015 1.60126 A13 2.00725 -0.00000 0.00000 -0.00002 -0.00002 2.00723 A14 1.74939 0.00000 0.00000 0.00005 0.00005 1.74944 A15 1.52940 0.00000 0.00000 -0.00008 -0.00008 1.52931 A16 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A17 1.91760 -0.00000 0.00000 -0.00002 -0.00002 1.91758 A18 1.97081 -0.00000 0.00000 0.00002 0.00002 1.97083 A19 1.88022 -0.00000 0.00000 -0.00002 -0.00002 1.88020 A20 1.88614 -0.00000 0.00000 0.00000 0.00000 1.88614 A21 1.88790 0.00000 0.00000 0.00001 0.00001 1.88791 A22 1.89996 0.00000 0.00000 -0.00003 -0.00003 1.89993 A23 1.94017 0.00000 0.00000 0.00004 0.00004 1.94022 A24 1.88597 -0.00000 0.00000 0.00002 0.00002 1.88599 D1 -0.21646 -0.00000 0.00000 0.00033 0.00033 -0.21613 D2 2.97951 0.00000 0.00000 0.00029 0.00029 2.97980 D3 1.89175 -0.00000 0.00000 0.00034 0.00034 1.89208 D4 -1.19547 0.00000 0.00000 0.00030 0.00030 -1.19517 D5 -2.34229 -0.00000 0.00000 0.00034 0.00034 -2.34196 D6 0.85368 -0.00000 0.00000 0.00030 0.00030 0.85398 D7 0.14841 0.00000 0.00000 -0.00014 -0.00014 0.14827 D8 3.07261 -0.00000 0.00000 0.00007 0.00007 3.07268 D9 -1.67068 -0.00000 0.00000 -0.00010 -0.00010 -1.67078 D10 -3.04832 0.00000 0.00000 -0.00010 -0.00010 -3.04842 D11 -0.12412 -0.00000 0.00000 0.00011 0.00011 -0.12401 D12 1.41577 -0.00000 0.00000 -0.00006 -0.00006 1.41572 D13 1.76176 -0.00000 0.00000 0.00088 0.00088 1.76264 D14 -2.45515 -0.00000 0.00000 0.00085 0.00085 -2.45430 D15 -0.34594 -0.00000 0.00000 0.00086 0.00086 -0.34507 D16 -1.16594 0.00000 0.00000 0.00067 0.00067 -1.16528 D17 0.90033 0.00000 0.00000 0.00064 0.00064 0.90097 D18 3.00954 0.00000 0.00000 0.00065 0.00065 3.01019 D19 -2.77454 -0.00000 0.00000 0.00074 0.00074 -2.77380 D20 -0.70827 -0.00000 0.00000 0.00071 0.00071 -0.70756 D21 1.40095 -0.00000 0.00000 0.00072 0.00072 1.40167 D22 -1.13938 -0.00000 0.00000 -0.00016 -0.00016 -1.13953 D23 0.93607 -0.00000 0.00000 -0.00012 -0.00012 0.93595 D24 2.90696 -0.00000 0.00000 -0.00018 -0.00018 2.90679 D25 -1.30078 0.00000 0.00000 -0.00014 -0.00014 -1.30092 D26 0.90002 -0.00000 0.00000 -0.00014 -0.00014 0.89988 D27 2.97547 0.00000 0.00000 -0.00011 -0.00011 2.97536 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.001543 0.000060 NO RMS Displacement 0.000343 0.000040 NO Predicted change in Energy=-7.913330D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031431 -0.107109 0.004916 2 6 0 0.077873 -0.069386 1.496290 3 6 0 1.124520 0.299837 2.283389 4 6 0 2.416986 0.922231 1.837140 5 1 0 2.394307 2.004819 2.020967 6 1 0 3.249032 0.504073 2.411740 7 1 0 2.621875 0.762925 0.775588 8 1 0 0.947980 0.325844 3.356646 9 6 0 1.797989 -1.906883 2.545263 10 17 0 0.527550 -2.798474 3.454117 11 17 0 2.013154 -2.711260 0.956519 12 1 0 -0.819172 -0.425019 2.000856 13 1 0 0.875320 0.401809 -0.466499 14 1 0 0.028048 -1.150795 -0.348453 15 1 0 -0.897142 0.349907 -0.360100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492574 0.000000 3 C 2.559665 1.360632 0.000000 4 C 3.179222 2.563383 1.502325 0.000000 5 H 3.756046 3.153328 2.142005 1.098319 0.000000 6 H 4.064394 3.350098 2.138163 1.094223 1.770734 7 H 2.839242 2.772021 2.174853 1.092817 1.773431 8 H 3.501657 2.091463 1.087990 2.196032 2.587442 9 C 3.579563 2.726818 2.322015 2.981356 3.991478 10 Cl 4.403018 3.388689 3.365488 4.475291 5.348862 11 Cl 3.407987 3.319060 3.408366 3.760429 4.849714 12 H 2.192799 1.088921 2.093604 3.509217 4.028767 13 H 1.092418 2.170366 2.763039 2.820341 3.326327 14 H 1.101890 2.138926 3.198934 3.844642 4.601221 15 H 1.097429 2.138375 3.328312 4.017321 4.386554 6 7 8 9 10 6 H 0.000000 7 H 1.771249 0.000000 8 H 2.493883 3.107221 0.000000 9 C 2.817102 3.307327 2.523079 0.000000 10 Cl 4.404524 4.923848 3.153985 1.798601 0.000000 11 Cl 3.739442 3.531747 4.014872 1.793717 2.907339 12 H 4.193128 3.841002 2.350487 3.056441 3.091750 13 H 3.732188 2.173394 3.824590 3.905392 5.072868 14 H 4.553240 3.413756 4.093225 3.475335 4.174194 15 H 4.989753 3.720734 4.149610 4.560479 5.146874 11 12 13 14 15 11 Cl 0.000000 12 H 3.786767 0.000000 13 H 3.607054 3.105284 0.000000 14 H 2.842297 2.600727 1.772677 0.000000 15 H 4.424257 2.486102 1.776411 1.763014 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.898438 0.750233 -1.431693 2 6 0 -1.282100 -0.536849 -0.994286 3 6 0 -1.281613 -1.072115 0.256638 4 6 0 -2.049604 -0.581748 1.451088 5 1 0 -2.943185 -1.202227 1.602163 6 1 0 -1.431210 -0.663672 2.350088 7 1 0 -2.371584 0.457900 1.352542 8 1 0 -0.834885 -2.057660 0.370026 9 6 0 0.811159 -0.176989 0.715774 10 17 0 2.022981 -0.946182 -0.368106 11 17 0 0.839418 1.591156 0.415295 12 1 0 -0.732740 -1.077133 -1.763731 13 1 0 -2.570700 1.182307 -0.686876 14 1 0 -1.113569 1.492930 -1.647431 15 1 0 -2.459348 0.607812 -2.364134 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9335397 1.1513087 1.0126319 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 418.9795724672 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 3.49D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000161 0.000001 0.000039 Ang= -0.02 deg. 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) = -1115.61164600 A.U. after 6 cycles NFock= 6 Conv=0.77D-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 0.000000453 0.000000500 -0.000000252 2 6 0.000004659 0.000005331 0.000003975 3 6 -0.000003992 -0.000005326 -0.000002545 4 6 -0.000001962 0.000002135 -0.000001558 5 1 0.000000267 -0.000000123 -0.000000255 6 1 0.000000205 0.000000044 0.000000195 7 1 -0.000000014 -0.000000617 0.000000097 8 1 -0.000000210 0.000002343 -0.000000600 9 6 0.000005007 -0.000001272 0.000002069 10 17 -0.000002154 -0.000001772 -0.000000037 11 17 -0.000000957 -0.000002930 -0.000002697 12 1 0.000000050 0.000000834 0.000000340 13 1 -0.000000554 0.000000294 0.000000383 14 1 -0.000000239 0.000000595 0.000000372 15 1 -0.000000559 -0.000000037 0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005331 RMS 0.000002069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007770 RMS 0.000001553 Search for a saddle point. Step number 57 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 47 48 49 50 51 52 53 54 55 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01011 0.00096 0.00183 0.00720 0.01236 Eigenvalues --- 0.01574 0.02589 0.04582 0.04683 0.04752 Eigenvalues --- 0.05340 0.05904 0.06034 0.07051 0.09592 Eigenvalues --- 0.11158 0.11591 0.12512 0.12735 0.13645 Eigenvalues --- 0.13824 0.15285 0.15925 0.16777 0.19316 Eigenvalues --- 0.20046 0.22566 0.26455 0.30200 0.30613 Eigenvalues --- 0.33635 0.33819 0.34184 0.34397 0.34695 Eigenvalues --- 0.35108 0.35250 0.35828 0.40792 Eigenvectors required to have negative eigenvalues: R9 A14 A15 D11 D7 1 0.87870 -0.12396 -0.12015 0.12015 -0.11787 D17 A23 D18 D16 D13 1 -0.10625 -0.10476 -0.10444 -0.09828 0.09648 RFO step: Lambda0=2.421327065D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018693 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82056 -0.00000 0.00000 -0.00000 -0.00000 2.82055 R2 2.06437 -0.00000 0.00000 -0.00000 -0.00000 2.06437 R3 2.08227 -0.00000 0.00000 0.00000 0.00000 2.08227 R4 2.07384 0.00000 0.00000 -0.00000 -0.00000 2.07384 R5 2.57122 -0.00001 0.00000 0.00001 0.00001 2.57123 R6 2.05776 -0.00000 0.00000 -0.00000 -0.00000 2.05776 R7 2.83898 -0.00000 0.00000 0.00001 0.00001 2.83899 R8 2.05600 -0.00000 0.00000 -0.00000 -0.00000 2.05600 R9 4.38797 0.00001 0.00000 -0.00034 -0.00034 4.38763 R10 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R11 2.06778 0.00000 0.00000 -0.00000 -0.00000 2.06778 R12 2.06513 -0.00000 0.00000 0.00000 0.00000 2.06513 R13 3.39886 0.00000 0.00000 0.00003 0.00003 3.39889 R14 3.38963 0.00000 0.00000 0.00003 0.00003 3.38966 A1 1.97727 -0.00000 0.00000 -0.00000 -0.00000 1.97727 A2 1.92247 -0.00000 0.00000 -0.00000 -0.00000 1.92247 A3 1.92639 -0.00000 0.00000 0.00000 0.00000 1.92639 A4 1.88098 0.00000 0.00000 -0.00000 -0.00000 1.88098 A5 1.89241 0.00000 0.00000 0.00001 0.00001 1.89242 A6 1.85999 0.00000 0.00000 0.00000 0.00000 1.85999 A7 2.22535 -0.00000 0.00000 -0.00001 -0.00001 2.22534 A8 2.01430 0.00000 0.00000 0.00001 0.00001 2.01431 A9 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A10 2.21727 -0.00000 0.00000 -0.00003 -0.00003 2.21723 A11 2.04016 0.00000 0.00000 -0.00000 -0.00000 2.04015 A12 1.60126 0.00000 0.00000 0.00008 0.00008 1.60134 A13 2.00723 0.00000 0.00000 0.00001 0.00001 2.00724 A14 1.74944 0.00000 0.00000 -0.00000 -0.00000 1.74943 A15 1.52931 0.00000 0.00000 0.00007 0.00007 1.52938 A16 1.91864 0.00000 0.00000 -0.00000 -0.00000 1.91864 A17 1.91758 -0.00000 0.00000 0.00001 0.00001 1.91759 A18 1.97083 -0.00000 0.00000 -0.00001 -0.00001 1.97081 A19 1.88020 -0.00000 0.00000 0.00001 0.00001 1.88021 A20 1.88614 0.00000 0.00000 0.00000 0.00000 1.88614 A21 1.88791 0.00000 0.00000 -0.00001 -0.00001 1.88790 A22 1.89993 -0.00000 0.00000 0.00001 0.00001 1.89994 A23 1.94022 0.00000 0.00000 -0.00001 -0.00001 1.94021 A24 1.88599 -0.00000 0.00000 -0.00001 -0.00001 1.88598 D1 -0.21613 -0.00000 0.00000 -0.00024 -0.00024 -0.21638 D2 2.97980 -0.00000 0.00000 -0.00021 -0.00021 2.97959 D3 1.89208 -0.00000 0.00000 -0.00025 -0.00025 1.89184 D4 -1.19517 -0.00000 0.00000 -0.00021 -0.00021 -1.19538 D5 -2.34196 -0.00000 0.00000 -0.00025 -0.00025 -2.34221 D6 0.85398 -0.00000 0.00000 -0.00021 -0.00021 0.85376 D7 0.14827 0.00000 0.00000 0.00010 0.00010 0.14837 D8 3.07268 -0.00000 0.00000 -0.00007 -0.00007 3.07261 D9 -1.67078 -0.00000 0.00000 0.00005 0.00005 -1.67073 D10 -3.04842 0.00000 0.00000 0.00006 0.00006 -3.04835 D11 -0.12401 -0.00000 0.00000 -0.00011 -0.00011 -0.12412 D12 1.41572 -0.00000 0.00000 0.00001 0.00001 1.41573 D13 1.76264 -0.00000 0.00000 -0.00049 -0.00049 1.76215 D14 -2.45430 -0.00000 0.00000 -0.00048 -0.00048 -2.45478 D15 -0.34507 -0.00000 0.00000 -0.00049 -0.00049 -0.34556 D16 -1.16528 0.00000 0.00000 -0.00032 -0.00032 -1.16560 D17 0.90097 0.00000 0.00000 -0.00031 -0.00031 0.90066 D18 3.01019 0.00000 0.00000 -0.00031 -0.00031 3.00988 D19 -2.77380 -0.00000 0.00000 -0.00040 -0.00040 -2.77420 D20 -0.70756 -0.00000 0.00000 -0.00039 -0.00039 -0.70794 D21 1.40167 -0.00000 0.00000 -0.00039 -0.00039 1.40128 D22 -1.13953 0.00000 0.00000 0.00006 0.00006 -1.13947 D23 0.93595 -0.00000 0.00000 0.00005 0.00005 0.93600 D24 2.90679 0.00000 0.00000 0.00008 0.00008 2.90686 D25 -1.30092 -0.00000 0.00000 0.00007 0.00007 -1.30085 D26 0.89988 0.00000 0.00000 0.00006 0.00006 0.89994 D27 2.97536 -0.00000 0.00000 0.00005 0.00005 2.97541 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000816 0.000060 NO RMS Displacement 0.000187 0.000040 NO Predicted change in Energy=-3.823712D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031416 -0.107055 0.004950 2 6 0 0.077856 -0.069374 1.496323 3 6 0 1.124547 0.299740 2.283420 4 6 0 2.417003 0.922136 1.837133 5 1 0 2.394170 2.004784 2.020590 6 1 0 3.249028 0.504267 2.411971 7 1 0 2.622041 0.762493 0.775660 8 1 0 0.948000 0.325808 3.356674 9 6 0 1.797980 -1.906808 2.545238 10 17 0 0.527517 -2.798467 3.454022 11 17 0 2.013200 -2.711136 0.956461 12 1 0 -0.819204 -0.424969 2.000885 13 1 0 0.875228 0.402006 -0.466449 14 1 0 0.028197 -1.150732 -0.348450 15 1 0 -0.897230 0.349825 -0.360049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492571 0.000000 3 C 2.559657 1.360635 0.000000 4 C 3.179175 2.563367 1.502329 0.000000 5 H 3.755698 3.153140 2.142008 1.098319 0.000000 6 H 4.064540 3.350195 2.138171 1.094221 1.770738 7 H 2.839268 2.772045 2.174849 1.092818 1.773432 8 H 3.501649 2.091464 1.087989 2.196038 2.587565 9 C 3.579514 2.726759 2.321834 2.981196 3.991397 10 Cl 4.402944 3.388618 3.365359 4.475196 5.348864 11 Cl 3.407944 3.319023 3.408211 3.760227 4.849476 12 H 2.192802 1.088921 2.093609 3.509209 4.028630 13 H 1.092418 2.170363 2.763042 2.820301 3.325875 14 H 1.101892 2.138923 3.198843 3.844470 4.600811 15 H 1.097427 2.138372 3.328366 4.017373 4.386302 6 7 8 9 10 6 H 0.000000 7 H 1.771244 0.000000 8 H 2.493801 3.107208 0.000000 9 C 2.817194 3.306910 2.522987 0.000000 10 Cl 4.404605 4.923524 3.153946 1.798616 0.000000 11 Cl 3.739599 3.531215 4.014811 1.793733 2.907352 12 H 4.193207 3.841017 2.350497 3.056439 3.091724 13 H 3.732383 2.173509 3.824574 3.905426 5.072872 14 H 4.553318 3.413515 4.093184 3.475229 4.174105 15 H 4.989930 3.720940 4.149635 4.560399 5.146725 11 12 13 14 15 11 Cl 0.000000 12 H 3.786806 0.000000 13 H 3.607119 3.105274 0.000000 14 H 2.842163 2.600807 1.772677 0.000000 15 H 4.424170 2.486042 1.776415 1.763014 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.898439 0.749914 -1.431816 2 6 0 -1.282046 -0.537073 -0.994216 3 6 0 -1.281461 -1.072090 0.256817 4 6 0 -2.049486 -0.581525 1.451170 5 1 0 -2.943272 -1.201745 1.602096 6 1 0 -1.431252 -0.663636 2.350260 7 1 0 -2.371145 0.458219 1.352588 8 1 0 -0.834775 -2.057636 0.370356 9 6 0 0.811115 -0.176897 0.715801 10 17 0 2.022987 -0.946152 -0.368004 11 17 0 0.839290 1.591228 0.415104 12 1 0 -0.732708 -1.077483 -1.763588 13 1 0 -2.570833 1.181995 -0.687121 14 1 0 -1.113603 1.492661 -1.647512 15 1 0 -2.459211 0.607366 -2.364319 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9335586 1.1513608 1.0126827 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 418.9845135902 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 3.49D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000072 0.000000 -0.000019 Ang= 0.01 deg. 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) = -1115.61164600 A.U. after 6 cycles NFock= 6 Conv=0.36D-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 0.000000131 0.000000190 0.000000238 2 6 0.000000540 0.000001848 0.000000385 3 6 0.000000822 -0.000002768 0.000000576 4 6 -0.000000950 0.000001860 -0.000000929 5 1 0.000000510 -0.000000043 -0.000000179 6 1 0.000000208 -0.000000238 -0.000000082 7 1 -0.000000018 -0.000000250 0.000000049 8 1 0.000000133 0.000000909 -0.000000047 9 6 0.000000423 -0.000000992 -0.000000271 10 17 -0.000000238 -0.000000383 -0.000000011 11 17 -0.000000440 -0.000001141 -0.000000838 12 1 0.000000077 0.000000394 0.000000357 13 1 -0.000000461 0.000000169 0.000000174 14 1 -0.000000343 0.000000238 0.000000052 15 1 -0.000000394 0.000000206 0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002768 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002028 RMS 0.000000568 Search for a saddle point. Step number 58 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 47 48 49 50 51 52 53 54 55 56 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00910 0.00084 0.00165 0.00696 0.01237 Eigenvalues --- 0.01559 0.02547 0.04570 0.04681 0.04751 Eigenvalues --- 0.05340 0.05904 0.06033 0.07046 0.09579 Eigenvalues --- 0.11157 0.11587 0.12512 0.12734 0.13633 Eigenvalues --- 0.13823 0.15285 0.15918 0.16752 0.19309 Eigenvalues --- 0.20042 0.22562 0.26432 0.30199 0.30608 Eigenvalues --- 0.33634 0.33819 0.34184 0.34397 0.34695 Eigenvalues --- 0.35108 0.35249 0.35828 0.40790 Eigenvectors required to have negative eigenvalues: R9 A14 A15 D7 D11 1 0.87626 -0.12628 -0.12128 -0.11857 0.11708 D17 A23 D18 D16 D13 1 -0.10700 -0.10644 -0.10525 -0.09977 0.09589 RFO step: Lambda0=7.426536816D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005001 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82055 -0.00000 0.00000 -0.00000 -0.00000 2.82055 R2 2.06437 -0.00000 0.00000 0.00000 0.00000 2.06437 R3 2.08227 0.00000 0.00000 0.00000 0.00000 2.08228 R4 2.07384 -0.00000 0.00000 -0.00000 -0.00000 2.07384 R5 2.57123 -0.00000 0.00000 0.00000 0.00000 2.57123 R6 2.05776 -0.00000 0.00000 -0.00000 -0.00000 2.05776 R7 2.83899 0.00000 0.00000 0.00000 0.00000 2.83899 R8 2.05600 -0.00000 0.00000 -0.00000 -0.00000 2.05600 R9 4.38763 0.00000 0.00000 -0.00006 -0.00006 4.38757 R10 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R11 2.06778 0.00000 0.00000 -0.00000 -0.00000 2.06778 R12 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R13 3.39889 0.00000 0.00000 0.00001 0.00001 3.39890 R14 3.38966 0.00000 0.00000 0.00000 0.00000 3.38967 A1 1.97727 0.00000 0.00000 0.00000 0.00000 1.97727 A2 1.92247 0.00000 0.00000 -0.00000 -0.00000 1.92247 A3 1.92639 -0.00000 0.00000 0.00000 0.00000 1.92639 A4 1.88098 -0.00000 0.00000 -0.00000 -0.00000 1.88098 A5 1.89242 0.00000 0.00000 0.00000 0.00000 1.89242 A6 1.85999 -0.00000 0.00000 -0.00000 -0.00000 1.85999 A7 2.22534 -0.00000 0.00000 -0.00000 -0.00000 2.22534 A8 2.01431 0.00000 0.00000 0.00000 0.00000 2.01431 A9 2.04235 0.00000 0.00000 -0.00000 -0.00000 2.04235 A10 2.21723 -0.00000 0.00000 -0.00001 -0.00001 2.21722 A11 2.04015 0.00000 0.00000 -0.00000 -0.00000 2.04015 A12 1.60134 -0.00000 0.00000 0.00001 0.00001 1.60136 A13 2.00724 0.00000 0.00000 0.00000 0.00000 2.00724 A14 1.74943 0.00000 0.00000 0.00001 0.00001 1.74945 A15 1.52938 0.00000 0.00000 0.00001 0.00001 1.52940 A16 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A17 1.91759 -0.00000 0.00000 0.00000 0.00000 1.91759 A18 1.97081 -0.00000 0.00000 -0.00000 -0.00000 1.97081 A19 1.88021 -0.00000 0.00000 0.00000 0.00000 1.88021 A20 1.88614 -0.00000 0.00000 0.00000 0.00000 1.88614 A21 1.88790 0.00000 0.00000 -0.00000 -0.00000 1.88790 A22 1.89994 -0.00000 0.00000 -0.00001 -0.00001 1.89994 A23 1.94021 0.00000 0.00000 0.00001 0.00001 1.94022 A24 1.88598 -0.00000 0.00000 -0.00000 -0.00000 1.88598 D1 -0.21638 -0.00000 0.00000 -0.00009 -0.00009 -0.21647 D2 2.97959 -0.00000 0.00000 -0.00008 -0.00008 2.97951 D3 1.89184 -0.00000 0.00000 -0.00010 -0.00010 1.89174 D4 -1.19538 -0.00000 0.00000 -0.00008 -0.00008 -1.19546 D5 -2.34221 -0.00000 0.00000 -0.00010 -0.00010 -2.34230 D6 0.85376 -0.00000 0.00000 -0.00008 -0.00008 0.85368 D7 0.14837 0.00000 0.00000 0.00004 0.00004 0.14841 D8 3.07261 -0.00000 0.00000 -0.00001 -0.00001 3.07260 D9 -1.67073 -0.00000 0.00000 0.00001 0.00001 -1.67072 D10 -3.04835 0.00000 0.00000 0.00003 0.00003 -3.04833 D11 -0.12412 -0.00000 0.00000 -0.00002 -0.00002 -0.12414 D12 1.41573 -0.00000 0.00000 0.00000 0.00000 1.41573 D13 1.76215 -0.00000 0.00000 -0.00013 -0.00013 1.76202 D14 -2.45478 -0.00000 0.00000 -0.00012 -0.00012 -2.45490 D15 -0.34556 -0.00000 0.00000 -0.00013 -0.00013 -0.34569 D16 -1.16560 0.00000 0.00000 -0.00008 -0.00008 -1.16567 D17 0.90066 0.00000 0.00000 -0.00007 -0.00007 0.90059 D18 3.00988 0.00000 0.00000 -0.00008 -0.00008 3.00980 D19 -2.77420 -0.00000 0.00000 -0.00010 -0.00010 -2.77430 D20 -0.70794 -0.00000 0.00000 -0.00010 -0.00010 -0.70804 D21 1.40128 -0.00000 0.00000 -0.00010 -0.00010 1.40118 D22 -1.13947 -0.00000 0.00000 -0.00001 -0.00001 -1.13948 D23 0.93600 -0.00000 0.00000 -0.00001 -0.00001 0.93599 D24 2.90686 0.00000 0.00000 -0.00001 -0.00001 2.90686 D25 -1.30085 0.00000 0.00000 -0.00001 -0.00001 -1.30086 D26 0.89994 0.00000 0.00000 -0.00001 -0.00001 0.89992 D27 2.97541 -0.00000 0.00000 -0.00001 -0.00001 2.97539 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000165 0.000060 NO RMS Displacement 0.000050 0.000040 NO Predicted change in Energy=-1.155092D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031418 -0.107039 0.004957 2 6 0 0.077858 -0.069368 1.496329 3 6 0 1.124560 0.299715 2.283427 4 6 0 2.417009 0.922124 1.837133 5 1 0 2.394131 2.004786 2.020506 6 1 0 3.249031 0.504327 2.412026 7 1 0 2.622084 0.762406 0.775679 8 1 0 0.948009 0.325790 3.356679 9 6 0 1.797973 -1.906809 2.545222 10 17 0 0.527509 -2.798458 3.454020 11 17 0 2.013167 -2.711144 0.956441 12 1 0 -0.819205 -0.424955 2.000891 13 1 0 0.875194 0.402083 -0.466440 14 1 0 0.028271 -1.150715 -0.348453 15 1 0 -0.897260 0.349777 -0.360037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492571 0.000000 3 C 2.559655 1.360636 0.000000 4 C 3.179165 2.563363 1.502330 0.000000 5 H 3.755616 3.153093 2.142009 1.098319 0.000000 6 H 4.064577 3.350219 2.138173 1.094220 1.770739 7 H 2.839277 2.772051 2.174848 1.092817 1.773433 8 H 3.501645 2.091462 1.087989 2.196041 2.587596 9 C 3.579502 2.726749 2.321803 2.981184 3.991404 10 Cl 4.402940 3.388609 3.365329 4.475183 5.348868 11 Cl 3.407934 3.319018 3.408194 3.760231 4.849470 12 H 2.192803 1.088921 2.093609 3.509205 4.028592 13 H 1.092418 2.170362 2.763047 2.820298 3.325766 14 H 1.101893 2.138923 3.198810 3.844413 4.600700 15 H 1.097427 2.138372 3.328387 4.017401 4.386262 6 7 8 9 10 6 H 0.000000 7 H 1.771243 0.000000 8 H 2.493782 3.107204 0.000000 9 C 2.817249 3.306834 2.522974 0.000000 10 Cl 4.404637 4.923465 3.153922 1.798619 0.000000 11 Cl 3.739698 3.531147 4.014806 1.793736 2.907354 12 H 4.193226 3.841021 2.350495 3.056437 3.091721 13 H 3.732442 2.173549 3.824573 3.905459 5.072904 14 H 4.553318 3.413439 4.093163 3.475180 4.174099 15 H 4.989985 3.721007 4.149647 4.560372 5.146687 11 12 13 14 15 11 Cl 0.000000 12 H 3.786802 0.000000 13 H 3.607181 3.105270 0.000000 14 H 2.842094 2.600839 1.772676 0.000000 15 H 4.424132 2.486018 1.776415 1.763014 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.898441 0.749929 -1.431797 2 6 0 -1.282041 -0.537063 -0.994222 3 6 0 -1.281436 -1.072090 0.256807 4 6 0 -2.049482 -0.581552 1.451158 5 1 0 -2.943317 -1.201722 1.602003 6 1 0 -1.431295 -0.663760 2.350272 7 1 0 -2.371066 0.458220 1.352628 8 1 0 -0.834756 -2.057641 0.370326 9 6 0 0.811106 -0.176901 0.715800 10 17 0 2.022982 -0.946149 -0.368010 11 17 0 0.839286 1.591229 0.415114 12 1 0 -0.732706 -1.077460 -1.763604 13 1 0 -2.570894 1.181955 -0.687124 14 1 0 -1.113611 1.492709 -1.647406 15 1 0 -2.459147 0.607412 -2.364343 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9335605 1.1513687 1.0126858 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 418.9850804916 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 3.49D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000006 0.000001 -0.000001 Ang= -0.00 deg. 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) = -1115.61164600 A.U. after 4 cycles NFock= 4 Conv=0.93D-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 -0.000000212 0.000000453 0.000000178 2 6 -0.000000308 0.000000472 -0.000000558 3 6 0.000001025 -0.000001278 0.000001204 4 6 -0.000000247 0.000000818 -0.000000554 5 1 0.000000431 -0.000000115 -0.000000099 6 1 0.000000248 -0.000000276 -0.000000241 7 1 -0.000000062 -0.000000144 -0.000000103 8 1 0.000000511 0.000000613 0.000000169 9 6 -0.000000055 -0.000000501 -0.000000402 10 17 0.000000045 -0.000000128 -0.000000070 11 17 -0.000000368 -0.000000666 -0.000000536 12 1 0.000000081 0.000000040 0.000000331 13 1 -0.000000311 0.000000144 0.000000138 14 1 -0.000000440 0.000000232 0.000000116 15 1 -0.000000337 0.000000336 0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001278 RMS 0.000000457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001296 RMS 0.000000326 Search for a saddle point. Step number 59 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 47 48 49 50 51 52 53 54 55 56 57 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00866 0.00094 0.00184 0.00641 0.01244 Eigenvalues --- 0.01547 0.02505 0.04550 0.04676 0.04749 Eigenvalues --- 0.05339 0.05903 0.06031 0.07023 0.09518 Eigenvalues --- 0.11155 0.11569 0.12511 0.12730 0.13599 Eigenvalues --- 0.13821 0.15284 0.15901 0.16692 0.19294 Eigenvalues --- 0.20034 0.22553 0.26388 0.30199 0.30600 Eigenvalues --- 0.33632 0.33820 0.34184 0.34397 0.34694 Eigenvalues --- 0.35108 0.35248 0.35827 0.40796 Eigenvectors required to have negative eigenvalues: R9 A14 A15 D19 D21 1 0.86350 -0.12358 -0.11872 0.11817 0.11286 D13 D20 D11 D7 D15 1 0.11186 0.11117 0.11086 -0.10849 0.10654 RFO step: Lambda0=1.044333890D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82055 0.00000 0.00000 0.00000 0.00000 2.82055 R2 2.06437 -0.00000 0.00000 0.00000 0.00000 2.06437 R3 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 R4 2.07384 0.00000 0.00000 -0.00000 -0.00000 2.07384 R5 2.57123 0.00000 0.00000 0.00000 0.00000 2.57123 R6 2.05776 0.00000 0.00000 0.00000 0.00000 2.05776 R7 2.83899 0.00000 0.00000 0.00000 0.00000 2.83899 R8 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R9 4.38757 0.00000 0.00000 -0.00000 -0.00000 4.38757 R10 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R11 2.06778 0.00000 0.00000 -0.00000 -0.00000 2.06778 R12 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R13 3.39890 0.00000 0.00000 0.00000 0.00000 3.39890 R14 3.38967 0.00000 0.00000 0.00000 0.00000 3.38967 A1 1.97727 -0.00000 0.00000 -0.00000 -0.00000 1.97727 A2 1.92247 -0.00000 0.00000 -0.00000 -0.00000 1.92247 A3 1.92639 0.00000 0.00000 0.00000 0.00000 1.92639 A4 1.88098 -0.00000 0.00000 -0.00000 -0.00000 1.88098 A5 1.89242 0.00000 0.00000 0.00000 0.00000 1.89242 A6 1.85999 -0.00000 0.00000 -0.00000 -0.00000 1.85999 A7 2.22534 -0.00000 0.00000 -0.00000 -0.00000 2.22534 A8 2.01431 0.00000 0.00000 0.00000 0.00000 2.01431 A9 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A10 2.21722 -0.00000 0.00000 -0.00001 -0.00001 2.21722 A11 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 A12 1.60136 -0.00000 0.00000 0.00000 0.00000 1.60136 A13 2.00724 -0.00000 0.00000 -0.00000 -0.00000 2.00724 A14 1.74945 0.00000 0.00000 0.00001 0.00001 1.74946 A15 1.52940 0.00000 0.00000 0.00000 0.00000 1.52940 A16 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A17 1.91759 -0.00000 0.00000 0.00000 0.00000 1.91760 A18 1.97081 -0.00000 0.00000 -0.00000 -0.00000 1.97081 A19 1.88021 -0.00000 0.00000 -0.00000 -0.00000 1.88021 A20 1.88614 -0.00000 0.00000 0.00000 0.00000 1.88614 A21 1.88790 0.00000 0.00000 -0.00000 -0.00000 1.88790 A22 1.89994 -0.00000 0.00000 -0.00001 -0.00001 1.89993 A23 1.94022 0.00000 0.00000 0.00001 0.00001 1.94022 A24 1.88598 -0.00000 0.00000 -0.00000 -0.00000 1.88597 D1 -0.21647 0.00000 0.00000 -0.00004 -0.00004 -0.21651 D2 2.97951 0.00000 0.00000 -0.00004 -0.00004 2.97948 D3 1.89174 -0.00000 0.00000 -0.00004 -0.00004 1.89170 D4 -1.19546 -0.00000 0.00000 -0.00004 -0.00004 -1.19550 D5 -2.34230 -0.00000 0.00000 -0.00004 -0.00004 -2.34235 D6 0.85368 -0.00000 0.00000 -0.00004 -0.00004 0.85364 D7 0.14841 0.00000 0.00000 0.00001 0.00001 0.14842 D8 3.07260 -0.00000 0.00000 -0.00001 -0.00001 3.07259 D9 -1.67072 -0.00000 0.00000 -0.00001 -0.00001 -1.67072 D10 -3.04833 0.00000 0.00000 -0.00000 -0.00000 -3.04833 D11 -0.12414 -0.00000 0.00000 -0.00002 -0.00002 -0.12416 D12 1.41573 -0.00000 0.00000 -0.00001 -0.00001 1.41572 D13 1.76202 -0.00000 0.00000 -0.00004 -0.00004 1.76198 D14 -2.45490 -0.00000 0.00000 -0.00004 -0.00004 -2.45495 D15 -0.34569 -0.00000 0.00000 -0.00004 -0.00004 -0.34573 D16 -1.16567 0.00000 0.00000 -0.00002 -0.00002 -1.16570 D17 0.90059 0.00000 0.00000 -0.00002 -0.00002 0.90056 D18 3.00980 0.00000 0.00000 -0.00002 -0.00002 3.00978 D19 -2.77430 -0.00000 0.00000 -0.00003 -0.00003 -2.77434 D20 -0.70804 -0.00000 0.00000 -0.00003 -0.00003 -0.70807 D21 1.40118 -0.00000 0.00000 -0.00003 -0.00003 1.40114 D22 -1.13948 -0.00000 0.00000 -0.00002 -0.00002 -1.13950 D23 0.93599 -0.00000 0.00000 -0.00002 -0.00002 0.93596 D24 2.90686 0.00000 0.00000 -0.00002 -0.00002 2.90684 D25 -1.30086 0.00000 0.00000 -0.00002 -0.00002 -1.30088 D26 0.89992 0.00000 0.00000 -0.00002 -0.00002 0.89990 D27 2.97539 0.00000 0.00000 -0.00002 -0.00002 2.97537 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000102 0.000060 NO RMS Displacement 0.000027 0.000040 YES Predicted change in Energy=-4.282290D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031422 -0.107025 0.004955 2 6 0 0.077861 -0.069370 1.496328 3 6 0 1.124565 0.299704 2.283428 4 6 0 2.417009 0.922122 1.837131 5 1 0 2.394113 2.004788 2.020478 6 1 0 3.249033 0.504353 2.412041 7 1 0 2.622095 0.762382 0.775683 8 1 0 0.948016 0.325782 3.356681 9 6 0 1.797971 -1.906822 2.545217 10 17 0 0.527513 -2.798448 3.454046 11 17 0 2.013132 -2.711177 0.956441 12 1 0 -0.819200 -0.424967 2.000886 13 1 0 0.875176 0.402137 -0.466436 14 1 0 0.028318 -1.150697 -0.348467 15 1 0 -0.897276 0.349756 -0.360033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492571 0.000000 3 C 2.559655 1.360637 0.000000 4 C 3.179158 2.563360 1.502330 0.000000 5 H 3.755583 3.153076 2.142010 1.098320 0.000000 6 H 4.064588 3.350227 2.138174 1.094220 1.770739 7 H 2.839274 2.772051 2.174847 1.092817 1.773433 8 H 3.501647 2.091465 1.087989 2.196040 2.587604 9 C 3.579511 2.726752 2.321802 2.981194 3.991419 10 Cl 4.402964 3.388615 3.365318 4.475182 5.348869 11 Cl 3.407948 3.319020 3.408203 3.760265 4.849500 12 H 2.192804 1.088921 2.093610 3.509205 4.028583 13 H 1.092418 2.170362 2.763049 2.820293 3.325718 14 H 1.101893 2.138923 3.198796 3.844381 4.600650 15 H 1.097426 2.138372 3.328398 4.017414 4.386252 6 7 8 9 10 6 H 0.000000 7 H 1.771242 0.000000 8 H 2.493775 3.107203 0.000000 9 C 2.817282 3.306823 2.522977 0.000000 10 Cl 4.404650 4.923455 3.153905 1.798620 0.000000 11 Cl 3.739767 3.531164 4.014815 1.793737 2.907354 12 H 4.193234 3.841020 2.350501 3.056432 3.091718 13 H 3.732463 2.173559 3.824573 3.905496 5.072947 14 H 4.553307 3.413395 4.093159 3.475170 4.174132 15 H 4.990008 3.721033 4.149655 4.560371 5.146689 11 12 13 14 15 11 Cl 0.000000 12 H 3.786784 0.000000 13 H 3.607249 3.105269 0.000000 14 H 2.842071 2.600852 1.772676 0.000000 15 H 4.424126 2.486007 1.776416 1.763014 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.898465 0.749985 -1.431754 2 6 0 -1.282048 -0.537018 -0.994235 3 6 0 -1.281431 -1.072095 0.256774 4 6 0 -2.049486 -0.581612 1.451141 5 1 0 -2.943334 -1.201775 1.601938 6 1 0 -1.431315 -0.663881 2.350260 7 1 0 -2.371050 0.458171 1.352665 8 1 0 -0.834751 -2.057651 0.370252 9 6 0 0.811109 -0.176917 0.715793 10 17 0 2.022978 -0.946151 -0.368035 11 17 0 0.839305 1.591220 0.415148 12 1 0 -0.732705 -1.077374 -1.763641 13 1 0 -2.570951 1.181951 -0.687076 14 1 0 -1.113646 1.492797 -1.647294 15 1 0 -2.459139 0.607510 -2.364326 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9335603 1.1513655 1.0126785 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 418.9846212666 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 3.49D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000016 -0.000002 0.000001 Ang= -0.00 deg. 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) = -1115.61164600 A.U. after 4 cycles NFock= 4 Conv=0.78D-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 -0.000000226 0.000000171 0.000000311 2 6 0.000000164 0.000000134 0.000000180 3 6 0.000000267 -0.000000478 0.000000258 4 6 0.000000007 0.000000423 -0.000000329 5 1 0.000000419 -0.000000139 -0.000000088 6 1 0.000000232 -0.000000357 -0.000000299 7 1 -0.000000030 -0.000000102 -0.000000154 8 1 0.000000417 -0.000000088 0.000000105 9 6 -0.000000072 -0.000000317 -0.000000455 10 17 0.000000102 -0.000000018 -0.000000110 11 17 -0.000000394 -0.000000277 -0.000000392 12 1 0.000000102 0.000000257 0.000000353 13 1 -0.000000284 0.000000127 0.000000077 14 1 -0.000000457 0.000000239 0.000000073 15 1 -0.000000248 0.000000425 0.000000470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000478 RMS 0.000000274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000610 RMS 0.000000154 Search for a saddle point. Step number 60 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00886 0.00122 0.00282 0.00547 0.01274 Eigenvalues --- 0.01544 0.02503 0.04532 0.04673 0.04746 Eigenvalues --- 0.05338 0.05904 0.06031 0.06993 0.09422 Eigenvalues --- 0.11153 0.11542 0.12512 0.12723 0.13550 Eigenvalues --- 0.13820 0.15283 0.15876 0.16608 0.19281 Eigenvalues --- 0.20023 0.22545 0.26338 0.30198 0.30590 Eigenvalues --- 0.33628 0.33820 0.34184 0.34397 0.34693 Eigenvalues --- 0.35108 0.35247 0.35827 0.40801 Eigenvectors required to have negative eigenvalues: R9 D19 D21 D20 D13 1 0.84972 0.15219 0.14608 0.14371 0.14193 D15 D14 A14 A15 D25 1 0.13582 0.13345 -0.11483 -0.11166 -0.10748 RFO step: Lambda0=2.029340238D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82055 -0.00000 0.00000 -0.00000 -0.00000 2.82055 R2 2.06437 -0.00000 0.00000 0.00000 0.00000 2.06437 R3 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 R4 2.07384 -0.00000 0.00000 -0.00000 -0.00000 2.07384 R5 2.57123 -0.00000 0.00000 -0.00000 -0.00000 2.57123 R6 2.05776 -0.00000 0.00000 -0.00000 -0.00000 2.05776 R7 2.83899 0.00000 0.00000 0.00000 0.00000 2.83899 R8 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R9 4.38757 0.00000 0.00000 0.00000 0.00000 4.38757 R10 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R11 2.06778 0.00000 0.00000 0.00000 0.00000 2.06778 R12 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R13 3.39890 -0.00000 0.00000 0.00000 0.00000 3.39890 R14 3.38967 0.00000 0.00000 -0.00000 -0.00000 3.38967 A1 1.97727 0.00000 0.00000 0.00000 0.00000 1.97727 A2 1.92247 0.00000 0.00000 0.00000 0.00000 1.92247 A3 1.92639 -0.00000 0.00000 -0.00000 -0.00000 1.92639 A4 1.88098 -0.00000 0.00000 -0.00000 -0.00000 1.88098 A5 1.89242 0.00000 0.00000 0.00000 0.00000 1.89242 A6 1.85999 0.00000 0.00000 0.00000 0.00000 1.85999 A7 2.22534 -0.00000 0.00000 0.00000 0.00000 2.22534 A8 2.01431 0.00000 0.00000 -0.00000 -0.00000 2.01431 A9 2.04235 0.00000 0.00000 -0.00000 -0.00000 2.04235 A10 2.21722 -0.00000 0.00000 0.00000 0.00000 2.21722 A11 2.04015 0.00000 0.00000 -0.00000 -0.00000 2.04015 A12 1.60136 -0.00000 0.00000 -0.00000 -0.00000 1.60136 A13 2.00724 -0.00000 0.00000 0.00000 0.00000 2.00724 A14 1.74946 0.00000 0.00000 0.00001 0.00001 1.74946 A15 1.52940 -0.00000 0.00000 -0.00000 -0.00000 1.52940 A16 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A17 1.91760 -0.00000 0.00000 -0.00000 -0.00000 1.91759 A18 1.97081 0.00000 0.00000 -0.00000 -0.00000 1.97081 A19 1.88021 -0.00000 0.00000 0.00000 0.00000 1.88021 A20 1.88614 -0.00000 0.00000 0.00000 0.00000 1.88614 A21 1.88790 0.00000 0.00000 -0.00000 -0.00000 1.88790 A22 1.89993 -0.00000 0.00000 -0.00001 -0.00001 1.89992 A23 1.94022 0.00000 0.00000 0.00001 0.00001 1.94023 A24 1.88597 -0.00000 0.00000 0.00000 0.00000 1.88598 D1 -0.21651 0.00000 0.00000 -0.00001 -0.00001 -0.21652 D2 2.97948 0.00000 0.00000 -0.00001 -0.00001 2.97947 D3 1.89170 0.00000 0.00000 -0.00001 -0.00001 1.89169 D4 -1.19550 0.00000 0.00000 -0.00001 -0.00001 -1.19551 D5 -2.34235 0.00000 0.00000 -0.00001 -0.00001 -2.34235 D6 0.85364 0.00000 0.00000 -0.00001 -0.00001 0.85364 D7 0.14842 0.00000 0.00000 0.00001 0.00001 0.14843 D8 3.07259 0.00000 0.00000 0.00001 0.00001 3.07259 D9 -1.67072 -0.00000 0.00000 0.00000 0.00000 -1.67072 D10 -3.04833 0.00000 0.00000 0.00001 0.00001 -3.04832 D11 -0.12416 0.00000 0.00000 0.00001 0.00001 -0.12415 D12 1.41572 -0.00000 0.00000 0.00000 0.00000 1.41572 D13 1.76198 -0.00000 0.00000 -0.00000 -0.00000 1.76198 D14 -2.45495 -0.00000 0.00000 -0.00000 -0.00000 -2.45495 D15 -0.34573 -0.00000 0.00000 -0.00000 -0.00000 -0.34573 D16 -1.16570 0.00000 0.00000 0.00000 0.00000 -1.16570 D17 0.90056 0.00000 0.00000 0.00000 0.00000 0.90056 D18 3.00978 0.00000 0.00000 0.00000 0.00000 3.00978 D19 -2.77434 -0.00000 0.00000 -0.00000 -0.00000 -2.77434 D20 -0.70807 -0.00000 0.00000 -0.00000 -0.00000 -0.70807 D21 1.40114 -0.00000 0.00000 -0.00000 -0.00000 1.40114 D22 -1.13950 -0.00000 0.00000 -0.00002 -0.00002 -1.13952 D23 0.93596 -0.00000 0.00000 -0.00002 -0.00002 0.93595 D24 2.90684 -0.00000 0.00000 -0.00002 -0.00002 2.90682 D25 -1.30088 -0.00000 0.00000 -0.00002 -0.00002 -1.30090 D26 0.89990 -0.00000 0.00000 -0.00002 -0.00002 0.89988 D27 2.97537 -0.00000 0.00000 -0.00002 -0.00002 2.97535 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000053 0.000060 YES RMS Displacement 0.000011 0.000040 YES Predicted change in Energy=-1.197773D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4926 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0924 -DE/DX = 0.0 ! ! R3 R(1,14) 1.1019 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0974 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3606 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5023 -DE/DX = 0.0 ! ! R8 R(3,8) 1.088 -DE/DX = 0.0 ! ! R9 R(3,9) 2.3218 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0983 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0942 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0928 -DE/DX = 0.0 ! ! R13 R(9,10) 1.7986 -DE/DX = 0.0 ! ! R14 R(9,11) 1.7937 -DE/DX = 0.0 ! ! A1 A(2,1,13) 113.2893 -DE/DX = 0.0 ! ! A2 A(2,1,14) 110.1492 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.374 -DE/DX = 0.0 ! ! A4 A(13,1,14) 107.7722 -DE/DX = 0.0 ! ! A5 A(13,1,15) 108.4277 -DE/DX = 0.0 ! ! A6 A(14,1,15) 106.5696 -DE/DX = 0.0 ! ! A7 A(1,2,3) 127.5023 -DE/DX = 0.0 ! ! A8 A(1,2,12) 115.4114 -DE/DX = 0.0 ! ! A9 A(3,2,12) 117.0181 -DE/DX = 0.0 ! ! A10 A(2,3,4) 127.0372 -DE/DX = 0.0 ! ! A11 A(2,3,8) 116.8923 -DE/DX = 0.0 ! ! A12 A(2,3,9) 91.7512 -DE/DX = 0.0 ! ! A13 A(4,3,8) 115.0062 -DE/DX = 0.0 ! ! A14 A(4,3,9) 100.2365 -DE/DX = 0.0 ! ! A15 A(8,3,9) 87.6283 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.93 -DE/DX = 0.0 ! ! A17 A(3,4,6) 109.8701 -DE/DX = 0.0 ! ! A18 A(3,4,7) 112.9191 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.728 -DE/DX = 0.0 ! ! A20 A(5,4,7) 108.0679 -DE/DX = 0.0 ! ! A21 A(6,4,7) 108.1688 -DE/DX = 0.0 ! ! A22 A(3,9,10) 108.8578 -DE/DX = 0.0 ! ! A23 A(3,9,11) 111.1666 -DE/DX = 0.0 ! ! A24 A(10,9,11) 108.0584 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -12.4051 -DE/DX = 0.0 ! ! D2 D(13,1,2,12) 170.7116 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 108.3863 -DE/DX = 0.0 ! ! D4 D(14,1,2,12) -68.497 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) -134.2065 -DE/DX = 0.0 ! ! D6 D(15,1,2,12) 48.9102 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 8.5038 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 176.0462 -DE/DX = 0.0 ! ! D9 D(1,2,3,9) -95.7254 -DE/DX = 0.0 ! ! D10 D(12,2,3,4) -174.6563 -DE/DX = 0.0 ! ! D11 D(12,2,3,8) -7.1138 -DE/DX = 0.0 ! ! D12 D(12,2,3,9) 81.1145 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 100.9539 -DE/DX = 0.0 ! ! D14 D(2,3,4,6) -140.658 -DE/DX = 0.0 ! ! D15 D(2,3,4,7) -19.8088 -DE/DX = 0.0 ! ! D16 D(8,3,4,5) -66.7896 -DE/DX = 0.0 ! ! D17 D(8,3,4,6) 51.5985 -DE/DX = 0.0 ! ! D18 D(8,3,4,7) 172.4477 -DE/DX = 0.0 ! ! D19 D(9,3,4,5) -158.9577 -DE/DX = 0.0 ! ! D20 D(9,3,4,6) -40.5696 -DE/DX = 0.0 ! ! D21 D(9,3,4,7) 80.2796 -DE/DX = 0.0 ! ! D22 D(2,3,9,10) -65.2887 -DE/DX = 0.0 ! ! D23 D(2,3,9,11) 53.6268 -DE/DX = 0.0 ! ! D24 D(4,3,9,10) 166.5496 -DE/DX = 0.0 ! ! D25 D(4,3,9,11) -74.5349 -DE/DX = 0.0 ! ! D26 D(8,3,9,10) 51.5607 -DE/DX = 0.0 ! ! D27 D(8,3,9,11) 170.4762 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031422 -0.107025 0.004955 2 6 0 0.077861 -0.069370 1.496328 3 6 0 1.124565 0.299704 2.283428 4 6 0 2.417009 0.922122 1.837131 5 1 0 2.394113 2.004788 2.020478 6 1 0 3.249033 0.504353 2.412041 7 1 0 2.622095 0.762382 0.775683 8 1 0 0.948016 0.325782 3.356681 9 6 0 1.797971 -1.906822 2.545217 10 17 0 0.527513 -2.798448 3.454046 11 17 0 2.013132 -2.711177 0.956441 12 1 0 -0.819200 -0.424967 2.000886 13 1 0 0.875176 0.402137 -0.466436 14 1 0 0.028318 -1.150697 -0.348467 15 1 0 -0.897276 0.349756 -0.360033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492571 0.000000 3 C 2.559655 1.360637 0.000000 4 C 3.179158 2.563360 1.502330 0.000000 5 H 3.755583 3.153076 2.142010 1.098320 0.000000 6 H 4.064588 3.350227 2.138174 1.094220 1.770739 7 H 2.839274 2.772051 2.174847 1.092817 1.773433 8 H 3.501647 2.091465 1.087989 2.196040 2.587604 9 C 3.579511 2.726752 2.321802 2.981194 3.991419 10 Cl 4.402964 3.388615 3.365318 4.475182 5.348869 11 Cl 3.407948 3.319020 3.408203 3.760265 4.849500 12 H 2.192804 1.088921 2.093610 3.509205 4.028583 13 H 1.092418 2.170362 2.763049 2.820293 3.325718 14 H 1.101893 2.138923 3.198796 3.844381 4.600650 15 H 1.097426 2.138372 3.328398 4.017414 4.386252 6 7 8 9 10 6 H 0.000000 7 H 1.771242 0.000000 8 H 2.493775 3.107203 0.000000 9 C 2.817282 3.306823 2.522977 0.000000 10 Cl 4.404650 4.923455 3.153905 1.798620 0.000000 11 Cl 3.739767 3.531164 4.014815 1.793737 2.907354 12 H 4.193234 3.841020 2.350501 3.056432 3.091718 13 H 3.732463 2.173559 3.824573 3.905496 5.072947 14 H 4.553307 3.413395 4.093159 3.475170 4.174132 15 H 4.990008 3.721033 4.149655 4.560371 5.146689 11 12 13 14 15 11 Cl 0.000000 12 H 3.786784 0.000000 13 H 3.607249 3.105269 0.000000 14 H 2.842071 2.600852 1.772676 0.000000 15 H 4.424126 2.486007 1.776416 1.763014 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.898465 0.749985 -1.431754 2 6 0 -1.282048 -0.537018 -0.994235 3 6 0 -1.281431 -1.072095 0.256774 4 6 0 -2.049486 -0.581612 1.451141 5 1 0 -2.943334 -1.201775 1.601938 6 1 0 -1.431315 -0.663881 2.350260 7 1 0 -2.371050 0.458171 1.352665 8 1 0 -0.834751 -2.057651 0.370252 9 6 0 0.811109 -0.176917 0.715793 10 17 0 2.022978 -0.946151 -0.368035 11 17 0 0.839305 1.591220 0.415148 12 1 0 -0.732705 -1.077374 -1.763641 13 1 0 -2.570951 1.181951 -0.687076 14 1 0 -1.113646 1.492797 -1.647294 15 1 0 -2.459139 0.607510 -2.364326 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9335603 1.1513655 1.0126785 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.55659-101.55353 -10.31773 -10.21853 -10.21509 Alpha occ. eigenvalues -- -10.19563 -10.18946 -9.47363 -9.47074 -7.23638 Alpha occ. eigenvalues -- -7.23354 -7.22925 -7.22720 -7.22622 -7.22435 Alpha occ. eigenvalues -- -0.88989 -0.82215 -0.81744 -0.73941 -0.67217 Alpha occ. eigenvalues -- -0.58339 -0.54534 -0.49666 -0.44044 -0.43530 Alpha occ. eigenvalues -- -0.42778 -0.41703 -0.39890 -0.37860 -0.37549 Alpha occ. eigenvalues -- -0.37366 -0.35279 -0.32365 -0.30519 -0.28311 Alpha occ. eigenvalues -- -0.22781 Alpha virt. eigenvalues -- -0.09206 -0.00708 0.02501 0.05126 0.09308 Alpha virt. eigenvalues -- 0.10568 0.13603 0.15392 0.16482 0.17353 Alpha virt. eigenvalues -- 0.18251 0.20260 0.20512 0.29289 0.32968 Alpha virt. eigenvalues -- 0.37635 0.40622 0.41715 0.42042 0.43768 Alpha virt. eigenvalues -- 0.44679 0.47109 0.48687 0.50800 0.52599 Alpha virt. eigenvalues -- 0.54338 0.55826 0.58381 0.60633 0.62749 Alpha virt. eigenvalues -- 0.64595 0.67456 0.68623 0.72543 0.74300 Alpha virt. eigenvalues -- 0.76500 0.77747 0.78557 0.82261 0.84649 Alpha virt. eigenvalues -- 0.85559 0.85791 0.87312 0.87651 0.88356 Alpha virt. eigenvalues -- 0.88864 0.89449 0.90414 0.92347 0.93075 Alpha virt. eigenvalues -- 0.96741 0.98268 0.99567 1.01506 1.05385 Alpha virt. eigenvalues -- 1.06908 1.15604 1.19483 1.25275 1.34463 Alpha virt. eigenvalues -- 1.41884 1.52505 1.52708 1.54645 1.72411 Alpha virt. eigenvalues -- 1.74155 1.79218 1.80996 1.87712 1.89078 Alpha virt. eigenvalues -- 1.93084 2.01535 2.02679 2.04796 2.07655 Alpha virt. eigenvalues -- 2.11243 2.16544 2.25952 2.28138 2.30390 Alpha virt. eigenvalues -- 2.37750 2.46057 2.49719 2.51460 2.76633 Alpha virt. eigenvalues -- 2.94617 3.97705 4.13360 4.21567 4.27654 Alpha virt. eigenvalues -- 4.30323 4.38154 4.50427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.110566 0.386628 -0.041805 -0.015280 0.000371 0.000336 2 C 0.386628 4.892683 0.625992 -0.043812 -0.001053 0.002105 3 C -0.041805 0.625992 4.863253 0.380012 -0.030697 -0.028564 4 C -0.015280 -0.043812 0.380012 5.104953 0.366632 0.364418 5 H 0.000371 -0.001053 -0.030697 0.366632 0.561213 -0.028887 6 H 0.000336 0.002105 -0.028564 0.364418 -0.028887 0.531997 7 H 0.002840 -0.006768 -0.031362 0.374238 -0.028669 -0.026337 8 H 0.005851 -0.040572 0.370963 -0.050110 -0.001247 -0.002174 9 C -0.003064 0.006797 0.047191 -0.018697 0.001315 0.007712 10 Cl 0.000368 -0.005535 -0.013994 0.001111 -0.000044 -0.000203 11 Cl -0.003319 -0.007428 -0.013027 0.001370 -0.000071 -0.001084 12 H -0.055634 0.367814 -0.038709 0.005786 -0.000159 -0.000138 13 H 0.374691 -0.031943 -0.007148 0.003755 -0.000027 -0.000194 14 H 0.360623 -0.035365 -0.001403 0.000497 -0.000026 0.000047 15 H 0.365491 -0.027154 0.002236 0.000228 0.000025 -0.000012 7 8 9 10 11 12 1 C 0.002840 0.005851 -0.003064 0.000368 -0.003319 -0.055634 2 C -0.006768 -0.040572 0.006797 -0.005535 -0.007428 0.367814 3 C -0.031362 0.370963 0.047191 -0.013994 -0.013027 -0.038709 4 C 0.374238 -0.050110 -0.018697 0.001111 0.001370 0.005786 5 H -0.028669 -0.001247 0.001315 -0.000044 -0.000071 -0.000159 6 H -0.026337 -0.002174 0.007712 -0.000203 -0.001084 -0.000138 7 H 0.544822 0.004368 -0.000958 0.000011 0.001518 -0.000010 8 H 0.004368 0.564595 -0.010323 0.002199 0.000986 -0.009515 9 C -0.000958 -0.010323 5.951793 0.099416 0.100071 -0.000826 10 Cl 0.000011 0.002199 0.099416 17.002539 -0.070751 0.002887 11 Cl 0.001518 0.000986 0.100071 -0.070751 16.993011 -0.000162 12 H -0.000010 -0.009515 -0.000826 0.002887 -0.000162 0.570531 13 H 0.004913 -0.000006 0.000064 -0.000006 -0.000210 0.004415 14 H -0.000110 -0.000128 -0.001386 0.000326 0.009023 0.000435 15 H -0.000130 -0.000175 0.000179 -0.000040 0.000148 -0.002954 13 14 15 1 C 0.374691 0.360623 0.365491 2 C -0.031943 -0.035365 -0.027154 3 C -0.007148 -0.001403 0.002236 4 C 0.003755 0.000497 0.000228 5 H -0.000027 -0.000026 0.000025 6 H -0.000194 0.000047 -0.000012 7 H 0.004913 -0.000110 -0.000130 8 H -0.000006 -0.000128 -0.000175 9 C 0.000064 -0.001386 0.000179 10 Cl -0.000006 0.000326 -0.000040 11 Cl -0.000210 0.009023 0.000148 12 H 0.004415 0.000435 -0.002954 13 H 0.543081 -0.027980 -0.027819 14 H -0.027980 0.545456 -0.030911 15 H -0.027819 -0.030911 0.554933 Mulliken charges: 1 1 C -0.488664 2 C -0.082386 3 C -0.082937 4 C -0.475102 5 H 0.161324 6 H 0.180976 7 H 0.161634 8 H 0.165289 9 C -0.179284 10 Cl -0.018283 11 Cl -0.010076 12 H 0.156239 13 H 0.164413 14 H 0.180902 15 H 0.165954 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022606 2 C 0.073853 3 C 0.082352 4 C 0.028832 9 C -0.179284 10 Cl -0.018283 11 Cl -0.010076 Electronic spatial extent (au): = 1300.2832 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4912 Y= -0.3693 Z= -0.8997 Tot= 2.6743 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.4620 YY= -56.6590 ZZ= -55.6636 XY= 0.2598 XZ= -0.1592 YZ= -0.6015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2004 YY= -0.3975 ZZ= 0.5979 XY= 0.2598 XZ= -0.1592 YZ= -0.6015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4662 YYY= 3.0211 ZZZ= -6.4225 XYY= 0.6849 XXY= 2.4968 XXZ= 0.5468 XZZ= -1.0616 YZZ= -0.0358 YYZ= -1.2361 XYZ= 2.8185 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -912.4059 YYYY= -425.4038 ZZZZ= -348.5142 XXXY= -7.3900 XXXZ= -8.6599 YYYX= 1.3374 YYYZ= 2.9190 ZZZX= 1.5119 ZZZY= 4.4678 XXYY= -225.8401 XXZZ= -204.6344 YYZZ= -132.3712 XXYZ= -0.0946 YYXZ= -6.0698 ZZXY= -0.9550 N-N= 4.189846212666D+02 E-N=-3.476616052624D+03 KE= 1.110930332405D+03 B after Tr= -0.053071 0.010190 0.091792 Rot= 0.999834 0.003770 -0.014114 -0.010891 Ang= 2.09 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 H,3,B7,2,A6,1,D5,0 C,2,B8,1,A7,3,D6,0 Cl,9,B9,2,A8,1,D7,0 Cl,9,B10,2,A9,1,D8,0 H,2,B11,1,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.49257101 B2=1.36063661 B3=1.50233024 B4=1.09831955 B5=1.0942201 B6=1.09281745 B7=1.08798914 B8=2.72675208 B9=1.79861955 B10=1.79373661 B11=1.08892059 B12=1.09241839 B13=1.10189298 B14=1.0974264 A1=127.50231608 A2=127.03716433 A3=109.93002393 A4=109.87011106 A5=112.91911642 A6=116.89225424 A7=112.7669914 A8=94.7515136 A9=92.12797863 A10=115.41136062 A11=113.28934823 A12=110.14920396 A13=110.37404843 D1=8.50382422 D2=100.95392319 D3=-140.65800821 D4=-19.80883193 D5=176.0462441 D6=-66.6936879 D7=-118.49132344 D8=-10.16923323 D9=-176.88329145 D10=-12.40512708 D11=108.38629257 D12=-134.20649582 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FTS\RB3LYP\6-31G(d)\C5H8Cl2\BESSELMAN\04-Jul-2021 \0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,calcFC,tight,MaxStep=2) Geom =Connectivity FREQ int=grid=ultrafine\\C5H8Cl2 dichlorocarbene cis-2-b utene adduct TS\\0,1\C,0.0314215029,-0.1070252268,0.0049548512\C,0.077 8611985,-0.0693698975,1.4963279272\C,1.1245653764,0.2997040682,2.28342 81496\C,2.4170090129,0.9221224121,1.8371311639\H,2.3941131726,2.004788 3366,2.0204781091\H,3.2490334825,0.5043528557,2.4120411591\H,2.6220950 208,0.762381527,0.7756828374\H,0.9480159897,0.3257817787,3.3566805089\ C,1.7979714826,-1.9068216278,2.5452171855\Cl,0.5275129784,-2.798448395 2,3.4540456559\Cl,2.0131322742,-2.7111768161,0.9564410586\H,-0.8192003 909,-0.424966911,2.0008864746\H,0.875176387,0.402137091,-0.466436034\H ,0.0283176333,-1.15069747,-0.3484666506\H,-0.8972761852,0.349756239,-0 .3600328338\\Version=ES64L-G16RevC.01\State=1-A\HF=-1115.611646\RMSD=7 .786e-09\RMSF=2.737e-07\Dipole=-0.3705715,0.9021475,-0.3947938\Quadrup ole=0.1414331,0.0472932,-0.1887263,0.3025589,0.4967087,0.1942385\PG=C0 1 [X(C5H8Cl2)]\\@ The archive entry for this job was punched. ON THE CHOICE OF THE CORRECT LANGUAGE - I SPEAK SPANISH TO GOD, ITALIAN TO WOMEN, FRENCH TO MEN, AND GERMAN TO MY HORSE. -- CHARLES V Job cpu time: 0 days 2 hours 8 minutes 6.4 seconds. Elapsed time: 0 days 0 hours 10 minutes 53.4 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 4 07:08:48 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,7=10,8=2,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,7=10,8=2,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" ---------------------------------------------- C5H8Cl2 dichlorocarbene cis-2-butene adduct TS ---------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0314215029,-0.1070252268,0.0049548512 C,0,0.0778611985,-0.0693698975,1.4963279272 C,0,1.1245653764,0.2997040682,2.2834281496 C,0,2.4170090129,0.9221224121,1.8371311639 H,0,2.3941131726,2.0047883366,2.0204781091 H,0,3.2490334825,0.5043528557,2.4120411591 H,0,2.6220950208,0.762381527,0.7756828374 H,0,0.9480159897,0.3257817787,3.3566805089 C,0,1.7979714826,-1.9068216278,2.5452171855 Cl,0,0.5275129784,-2.7984483952,3.4540456559 Cl,0,2.0131322742,-2.7111768161,0.9564410586 H,0,-0.8192003909,-0.424966911,2.0008864746 H,0,0.875176387,0.402137091,-0.466436034 H,0,0.0283176333,-1.15069747,-0.3484666506 H,0,-0.8972761852,0.349756239,-0.3600328338 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4926 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.0924 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.1019 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0974 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3606 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0889 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5023 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.088 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.3218 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.0983 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0942 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0928 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.7986 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.7937 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 113.2893 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 110.1492 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 110.374 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 107.7722 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 108.4277 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 106.5696 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 127.5023 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 115.4114 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 117.0181 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 127.0372 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 116.8923 calculate D2E/DX2 analytically ! ! A12 A(2,3,9) 91.7512 calculate D2E/DX2 analytically ! ! A13 A(4,3,8) 115.0062 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 100.2365 calculate D2E/DX2 analytically ! ! A15 A(8,3,9) 87.6283 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 109.93 calculate D2E/DX2 analytically ! ! A17 A(3,4,6) 109.8701 calculate D2E/DX2 analytically ! ! A18 A(3,4,7) 112.9191 calculate D2E/DX2 analytically ! ! A19 A(5,4,6) 107.728 calculate D2E/DX2 analytically ! ! A20 A(5,4,7) 108.0679 calculate D2E/DX2 analytically ! ! A21 A(6,4,7) 108.1688 calculate D2E/DX2 analytically ! ! A22 A(3,9,10) 108.8578 calculate D2E/DX2 analytically ! ! A23 A(3,9,11) 111.1666 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 108.0584 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) -12.4051 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,12) 170.7116 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 108.3863 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,12) -68.497 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) -134.2065 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,12) 48.9102 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 8.5038 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 176.0462 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,9) -95.7254 calculate D2E/DX2 analytically ! ! D10 D(12,2,3,4) -174.6563 calculate D2E/DX2 analytically ! ! D11 D(12,2,3,8) -7.1138 calculate D2E/DX2 analytically ! ! D12 D(12,2,3,9) 81.1145 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 100.9539 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,6) -140.658 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,7) -19.8088 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,5) -66.7896 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,6) 51.5985 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,7) 172.4477 calculate D2E/DX2 analytically ! ! D19 D(9,3,4,5) -158.9577 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,6) -40.5696 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,7) 80.2796 calculate D2E/DX2 analytically ! ! D22 D(2,3,9,10) -65.2887 calculate D2E/DX2 analytically ! ! D23 D(2,3,9,11) 53.6268 calculate D2E/DX2 analytically ! ! D24 D(4,3,9,10) 166.5496 calculate D2E/DX2 analytically ! ! D25 D(4,3,9,11) -74.5349 calculate D2E/DX2 analytically ! ! D26 D(8,3,9,10) 51.5607 calculate D2E/DX2 analytically ! ! D27 D(8,3,9,11) 170.4762 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=2.00D-02 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031422 -0.107025 0.004955 2 6 0 0.077861 -0.069370 1.496328 3 6 0 1.124565 0.299704 2.283428 4 6 0 2.417009 0.922122 1.837131 5 1 0 2.394113 2.004788 2.020478 6 1 0 3.249033 0.504353 2.412041 7 1 0 2.622095 0.762382 0.775683 8 1 0 0.948016 0.325782 3.356681 9 6 0 1.797971 -1.906822 2.545217 10 17 0 0.527513 -2.798448 3.454046 11 17 0 2.013132 -2.711177 0.956441 12 1 0 -0.819200 -0.424967 2.000886 13 1 0 0.875176 0.402137 -0.466436 14 1 0 0.028318 -1.150697 -0.348467 15 1 0 -0.897276 0.349756 -0.360033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492571 0.000000 3 C 2.559655 1.360637 0.000000 4 C 3.179158 2.563360 1.502330 0.000000 5 H 3.755583 3.153076 2.142010 1.098320 0.000000 6 H 4.064588 3.350227 2.138174 1.094220 1.770739 7 H 2.839274 2.772051 2.174847 1.092817 1.773433 8 H 3.501647 2.091465 1.087989 2.196040 2.587604 9 C 3.579511 2.726752 2.321802 2.981194 3.991419 10 Cl 4.402964 3.388615 3.365318 4.475182 5.348869 11 Cl 3.407948 3.319020 3.408203 3.760265 4.849500 12 H 2.192804 1.088921 2.093610 3.509205 4.028583 13 H 1.092418 2.170362 2.763049 2.820293 3.325718 14 H 1.101893 2.138923 3.198796 3.844381 4.600650 15 H 1.097426 2.138372 3.328398 4.017414 4.386252 6 7 8 9 10 6 H 0.000000 7 H 1.771242 0.000000 8 H 2.493775 3.107203 0.000000 9 C 2.817282 3.306823 2.522977 0.000000 10 Cl 4.404650 4.923455 3.153905 1.798620 0.000000 11 Cl 3.739767 3.531164 4.014815 1.793737 2.907354 12 H 4.193234 3.841020 2.350501 3.056432 3.091718 13 H 3.732463 2.173559 3.824573 3.905496 5.072947 14 H 4.553307 3.413395 4.093159 3.475170 4.174132 15 H 4.990008 3.721033 4.149655 4.560371 5.146689 11 12 13 14 15 11 Cl 0.000000 12 H 3.786784 0.000000 13 H 3.607249 3.105269 0.000000 14 H 2.842071 2.600852 1.772676 0.000000 15 H 4.424126 2.486007 1.776416 1.763014 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.898465 0.749985 -1.431754 2 6 0 -1.282048 -0.537018 -0.994235 3 6 0 -1.281431 -1.072095 0.256774 4 6 0 -2.049486 -0.581612 1.451141 5 1 0 -2.943334 -1.201775 1.601938 6 1 0 -1.431315 -0.663881 2.350260 7 1 0 -2.371050 0.458171 1.352665 8 1 0 -0.834751 -2.057651 0.370252 9 6 0 0.811109 -0.176917 0.715793 10 17 0 2.022978 -0.946151 -0.368035 11 17 0 0.839305 1.591220 0.415148 12 1 0 -0.732705 -1.077374 -1.763641 13 1 0 -2.570951 1.181951 -0.687076 14 1 0 -1.113646 1.492797 -1.647294 15 1 0 -2.459139 0.607510 -2.364326 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9335603 1.1513655 1.0126785 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 418.9846212666 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 129 RedAO= T EigKep= 3.49D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/623202/Gau-19162.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. 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) = -1115.61164600 A.U. after 1 cycles NFock= 1 Conv=0.81D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 129 NBasis= 129 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 129 NOA= 36 NOB= 36 NVA= 93 NVB= 93 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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=111111111111111 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=46601604. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 6.97D-15 2.08D-09 XBig12= 1.56D+02 9.15D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 6.97D-15 2.08D-09 XBig12= 2.44D+01 1.19D+00. 45 vectors produced by pass 2 Test12= 6.97D-15 2.08D-09 XBig12= 2.70D-01 1.61D-01. 45 vectors produced by pass 3 Test12= 6.97D-15 2.08D-09 XBig12= 1.35D-03 8.98D-03. 45 vectors produced by pass 4 Test12= 6.97D-15 2.08D-09 XBig12= 2.10D-06 2.75D-04. 27 vectors produced by pass 5 Test12= 6.97D-15 2.08D-09 XBig12= 1.65D-09 6.39D-06. 3 vectors produced by pass 6 Test12= 6.97D-15 2.08D-09 XBig12= 1.18D-12 1.46D-07. 3 vectors produced by pass 7 Test12= 6.97D-15 2.08D-09 XBig12= 9.02D-16 4.67D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 258 with 48 vectors. Isotropic polarizability for W= 0.000000 85.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.55659-101.55353 -10.31773 -10.21853 -10.21509 Alpha occ. eigenvalues -- -10.19563 -10.18946 -9.47363 -9.47074 -7.23638 Alpha occ. eigenvalues -- -7.23354 -7.22925 -7.22720 -7.22622 -7.22435 Alpha occ. eigenvalues -- -0.88989 -0.82215 -0.81744 -0.73941 -0.67217 Alpha occ. eigenvalues -- -0.58339 -0.54534 -0.49666 -0.44044 -0.43530 Alpha occ. eigenvalues -- -0.42778 -0.41703 -0.39890 -0.37860 -0.37549 Alpha occ. eigenvalues -- -0.37366 -0.35279 -0.32365 -0.30519 -0.28311 Alpha occ. eigenvalues -- -0.22781 Alpha virt. eigenvalues -- -0.09206 -0.00708 0.02501 0.05126 0.09308 Alpha virt. eigenvalues -- 0.10568 0.13603 0.15392 0.16482 0.17353 Alpha virt. eigenvalues -- 0.18251 0.20260 0.20512 0.29289 0.32968 Alpha virt. eigenvalues -- 0.37635 0.40622 0.41715 0.42042 0.43768 Alpha virt. eigenvalues -- 0.44679 0.47109 0.48687 0.50800 0.52599 Alpha virt. eigenvalues -- 0.54338 0.55826 0.58381 0.60633 0.62749 Alpha virt. eigenvalues -- 0.64595 0.67456 0.68623 0.72543 0.74300 Alpha virt. eigenvalues -- 0.76500 0.77747 0.78557 0.82261 0.84649 Alpha virt. eigenvalues -- 0.85559 0.85791 0.87312 0.87651 0.88356 Alpha virt. eigenvalues -- 0.88864 0.89449 0.90414 0.92347 0.93075 Alpha virt. eigenvalues -- 0.96741 0.98268 0.99567 1.01506 1.05385 Alpha virt. eigenvalues -- 1.06908 1.15604 1.19483 1.25275 1.34463 Alpha virt. eigenvalues -- 1.41884 1.52505 1.52708 1.54645 1.72410 Alpha virt. eigenvalues -- 1.74155 1.79218 1.80996 1.87712 1.89078 Alpha virt. eigenvalues -- 1.93084 2.01535 2.02679 2.04796 2.07655 Alpha virt. eigenvalues -- 2.11243 2.16544 2.25952 2.28138 2.30390 Alpha virt. eigenvalues -- 2.37750 2.46057 2.49719 2.51460 2.76633 Alpha virt. eigenvalues -- 2.94617 3.97705 4.13360 4.21567 4.27654 Alpha virt. eigenvalues -- 4.30323 4.38154 4.50427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.110566 0.386628 -0.041805 -0.015280 0.000371 0.000336 2 C 0.386628 4.892682 0.625991 -0.043812 -0.001053 0.002105 3 C -0.041805 0.625991 4.863254 0.380012 -0.030697 -0.028564 4 C -0.015280 -0.043812 0.380012 5.104953 0.366632 0.364418 5 H 0.000371 -0.001053 -0.030697 0.366632 0.561213 -0.028887 6 H 0.000336 0.002105 -0.028564 0.364418 -0.028887 0.531997 7 H 0.002840 -0.006768 -0.031362 0.374238 -0.028669 -0.026337 8 H 0.005851 -0.040572 0.370963 -0.050110 -0.001247 -0.002174 9 C -0.003064 0.006797 0.047191 -0.018697 0.001315 0.007712 10 Cl 0.000368 -0.005535 -0.013994 0.001111 -0.000044 -0.000203 11 Cl -0.003319 -0.007428 -0.013027 0.001370 -0.000071 -0.001084 12 H -0.055634 0.367814 -0.038709 0.005786 -0.000159 -0.000138 13 H 0.374691 -0.031943 -0.007148 0.003755 -0.000027 -0.000194 14 H 0.360623 -0.035365 -0.001403 0.000497 -0.000026 0.000047 15 H 0.365491 -0.027154 0.002236 0.000228 0.000025 -0.000012 7 8 9 10 11 12 1 C 0.002840 0.005851 -0.003064 0.000368 -0.003319 -0.055634 2 C -0.006768 -0.040572 0.006797 -0.005535 -0.007428 0.367814 3 C -0.031362 0.370963 0.047191 -0.013994 -0.013027 -0.038709 4 C 0.374238 -0.050110 -0.018697 0.001111 0.001370 0.005786 5 H -0.028669 -0.001247 0.001315 -0.000044 -0.000071 -0.000159 6 H -0.026337 -0.002174 0.007712 -0.000203 -0.001084 -0.000138 7 H 0.544822 0.004368 -0.000958 0.000011 0.001518 -0.000010 8 H 0.004368 0.564595 -0.010323 0.002199 0.000986 -0.009515 9 C -0.000958 -0.010323 5.951794 0.099416 0.100072 -0.000826 10 Cl 0.000011 0.002199 0.099416 17.002539 -0.070751 0.002887 11 Cl 0.001518 0.000986 0.100072 -0.070751 16.993010 -0.000162 12 H -0.000010 -0.009515 -0.000826 0.002887 -0.000162 0.570531 13 H 0.004913 -0.000006 0.000064 -0.000006 -0.000210 0.004415 14 H -0.000110 -0.000128 -0.001386 0.000326 0.009023 0.000435 15 H -0.000130 -0.000175 0.000179 -0.000040 0.000148 -0.002954 13 14 15 1 C 0.374691 0.360623 0.365491 2 C -0.031943 -0.035365 -0.027154 3 C -0.007148 -0.001403 0.002236 4 C 0.003755 0.000497 0.000228 5 H -0.000027 -0.000026 0.000025 6 H -0.000194 0.000047 -0.000012 7 H 0.004913 -0.000110 -0.000130 8 H -0.000006 -0.000128 -0.000175 9 C 0.000064 -0.001386 0.000179 10 Cl -0.000006 0.000326 -0.000040 11 Cl -0.000210 0.009023 0.000148 12 H 0.004415 0.000435 -0.002954 13 H 0.543081 -0.027980 -0.027819 14 H -0.027980 0.545456 -0.030911 15 H -0.027819 -0.030911 0.554933 Mulliken charges: 1 1 C -0.488663 2 C -0.082386 3 C -0.082937 4 C -0.475102 5 H 0.161324 6 H 0.180976 7 H 0.161634 8 H 0.165289 9 C -0.179286 10 Cl -0.018283 11 Cl -0.010075 12 H 0.156239 13 H 0.164413 14 H 0.180902 15 H 0.165954 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022606 2 C 0.073853 3 C 0.082352 4 C 0.028832 9 C -0.179286 10 Cl -0.018283 11 Cl -0.010075 APT charges: 1 1 C 0.029283 2 C -0.049038 3 C -0.062040 4 C 0.027640 5 H -0.011944 6 H 0.021426 7 H 0.003275 8 H 0.020178 9 C 0.929598 10 Cl -0.484634 11 Cl -0.422316 12 H 0.003085 13 H -0.002901 14 H 0.002651 15 H -0.004263 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024770 2 C -0.045953 3 C -0.041862 4 C 0.040397 9 C 0.929598 10 Cl -0.484634 11 Cl -0.422316 Electronic spatial extent (au): = 1300.2832 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4912 Y= -0.3693 Z= -0.8997 Tot= 2.6743 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.4619 YY= -56.6590 ZZ= -55.6636 XY= 0.2598 XZ= -0.1592 YZ= -0.6015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2004 YY= -0.3975 ZZ= 0.5979 XY= 0.2598 XZ= -0.1592 YZ= -0.6015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4662 YYY= 3.0211 ZZZ= -6.4225 XYY= 0.6849 XXY= 2.4968 XXZ= 0.5468 XZZ= -1.0616 YZZ= -0.0358 YYZ= -1.2361 XYZ= 2.8185 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -912.4058 YYYY= -425.4037 ZZZZ= -348.5142 XXXY= -7.3900 XXXZ= -8.6599 YYYX= 1.3375 YYYZ= 2.9190 ZZZX= 1.5118 ZZZY= 4.4678 XXYY= -225.8400 XXZZ= -204.6344 YYZZ= -132.3712 XXYZ= -0.0946 YYXZ= -6.0698 ZZXY= -0.9550 N-N= 4.189846212666D+02 E-N=-3.476616051043D+03 KE= 1.110930330363D+03 Exact polarizability: 101.116 -2.025 80.236 4.269 0.362 75.652 Approx polarizability: 154.315 -3.856 133.107 17.172 3.568 128.924 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 --- -101.4512 -3.7392 0.0039 0.0043 0.0044 2.5367 Low frequencies --- 4.3134 42.6824 109.5751 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 101.6211838 27.0358609 6.9715533 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 -- -101.4498 42.6809 109.5742 Red. masses -- 5.7802 4.5848 2.9403 Frc consts -- 0.0351 0.0049 0.0208 IR Inten -- 29.1864 0.1271 1.5608 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.02 0.15 -0.12 -0.14 -0.07 0.08 0.02 2 6 0.19 0.07 -0.01 0.01 -0.13 0.03 -0.13 0.01 -0.06 3 6 0.37 0.13 0.06 -0.05 0.02 0.09 -0.05 0.01 -0.06 4 6 0.22 0.05 0.00 -0.00 0.25 0.03 0.12 0.10 0.02 5 1 0.06 0.19 -0.33 -0.05 0.35 0.12 -0.10 0.39 -0.07 6 1 0.01 -0.24 0.12 -0.00 0.32 0.03 0.10 -0.24 0.00 7 1 0.44 0.13 0.13 0.09 0.27 -0.11 0.48 0.22 0.17 8 1 0.29 0.09 0.01 -0.15 -0.01 0.22 -0.13 -0.03 -0.11 9 6 -0.26 -0.06 -0.09 0.04 -0.08 -0.00 0.01 -0.07 -0.03 10 17 -0.11 -0.06 0.01 0.00 0.07 -0.14 0.13 0.01 0.06 11 17 -0.13 -0.02 -0.00 -0.06 -0.05 0.15 -0.09 -0.07 -0.02 12 1 0.17 0.08 -0.02 -0.04 -0.29 0.10 -0.27 -0.03 -0.12 13 1 -0.00 -0.08 -0.00 0.16 0.02 -0.22 0.15 0.18 0.15 14 1 0.03 0.10 0.11 0.22 -0.22 -0.18 -0.03 -0.03 -0.18 15 1 0.17 -0.00 -0.03 0.18 -0.17 -0.15 -0.30 0.11 0.15 4 5 6 A A A Frequencies -- 120.8461 141.3009 153.0905 Red. masses -- 1.9147 1.5776 1.3425 Frc consts -- 0.0165 0.0186 0.0185 IR Inten -- 0.2816 0.4608 0.5214 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.08 0.05 0.05 0.07 0.04 -0.07 -0.00 -0.06 2 6 0.05 0.01 0.05 0.00 0.04 0.03 -0.03 0.02 -0.04 3 6 -0.04 -0.04 0.02 -0.02 0.02 0.02 0.05 0.05 -0.03 4 6 -0.04 -0.07 0.03 -0.02 0.03 0.02 0.08 0.02 0.00 5 1 0.03 -0.15 0.09 0.17 -0.20 0.23 0.34 -0.30 0.29 6 1 0.00 0.02 0.01 0.11 0.34 -0.03 0.27 0.44 -0.09 7 1 -0.15 -0.10 0.01 -0.31 -0.08 -0.12 -0.34 -0.13 -0.16 8 1 -0.08 -0.06 0.00 -0.03 0.02 0.02 0.07 0.05 -0.04 9 6 -0.01 0.00 -0.00 0.01 -0.04 -0.01 -0.03 -0.02 -0.02 10 17 -0.01 0.01 -0.01 0.06 -0.00 0.00 -0.00 -0.02 0.02 11 17 -0.05 -0.00 -0.05 -0.07 -0.05 -0.04 0.00 -0.01 0.04 12 1 0.02 -0.03 0.04 0.02 0.05 0.03 -0.05 0.01 -0.05 13 1 0.57 0.37 0.22 -0.26 -0.13 -0.12 0.11 0.12 0.03 14 1 0.30 -0.15 -0.36 0.07 0.18 0.48 -0.08 -0.07 -0.32 15 1 -0.17 0.05 0.27 0.41 0.20 -0.19 -0.28 -0.09 0.08 7 8 9 A A A Frequencies -- 203.9633 285.7030 296.4979 Red. masses -- 2.6424 10.2106 2.5811 Frc consts -- 0.0648 0.4911 0.1337 IR Inten -- 11.9945 14.2962 0.5568 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 -0.02 -0.03 0.03 -0.05 -0.01 -0.03 0.24 2 6 -0.12 -0.11 -0.08 0.12 0.10 -0.02 0.04 -0.10 -0.04 3 6 -0.07 -0.11 -0.08 -0.04 -0.03 -0.11 0.04 -0.10 -0.05 4 6 0.19 -0.03 0.05 0.14 0.02 -0.04 -0.01 0.14 -0.19 5 1 0.19 0.02 0.27 0.07 0.15 0.12 0.01 0.15 -0.06 6 1 0.39 -0.02 -0.09 0.25 -0.03 -0.12 -0.04 0.40 -0.14 7 1 0.23 -0.02 0.07 0.26 0.07 0.00 -0.04 0.10 -0.45 8 1 -0.12 -0.14 -0.13 0.08 0.02 -0.12 0.01 -0.10 0.06 9 6 -0.04 0.05 0.00 0.52 0.14 0.34 -0.00 0.01 -0.01 10 17 -0.08 0.01 0.04 -0.05 -0.22 -0.06 -0.02 -0.00 0.00 11 17 0.02 0.05 0.01 -0.21 0.12 0.03 0.00 0.02 0.00 12 1 -0.26 -0.19 -0.12 0.26 0.22 -0.01 -0.01 -0.03 -0.13 13 1 -0.01 -0.02 -0.11 -0.06 -0.02 -0.05 0.11 -0.16 0.41 14 1 0.26 -0.03 0.31 -0.13 0.10 -0.15 -0.05 0.00 0.25 15 1 0.33 0.26 -0.18 -0.06 -0.10 -0.02 -0.16 0.14 0.31 10 11 12 A A A Frequencies -- 317.8158 380.6176 575.2859 Red. masses -- 16.2491 2.6346 2.3293 Frc consts -- 0.9670 0.2249 0.4542 IR Inten -- 15.1014 3.5635 9.3632 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 -0.02 -0.03 0.00 0.04 -0.08 0.05 2 6 -0.11 -0.09 0.02 0.22 0.11 0.05 0.09 -0.08 -0.18 3 6 -0.06 -0.01 0.08 -0.20 -0.12 -0.06 -0.08 0.19 -0.07 4 6 -0.12 -0.03 0.06 0.06 0.03 0.04 -0.04 0.02 0.09 5 1 -0.13 -0.05 -0.06 0.01 0.18 0.35 0.07 -0.15 0.07 6 1 -0.19 -0.10 0.11 0.30 0.03 -0.13 0.13 -0.22 -0.04 7 1 -0.11 -0.03 0.09 0.21 0.08 0.03 -0.18 0.02 0.50 8 1 -0.13 -0.04 0.10 -0.23 -0.14 -0.07 -0.07 0.21 0.10 9 6 -0.24 0.05 -0.51 -0.10 -0.03 -0.09 0.01 0.06 -0.01 10 17 0.25 -0.32 -0.06 -0.00 0.01 0.01 -0.00 -0.00 -0.00 11 17 -0.07 0.36 0.16 0.01 0.00 0.00 -0.00 -0.02 0.00 12 1 -0.24 -0.23 0.02 0.40 0.21 0.11 0.15 -0.17 -0.07 13 1 0.04 0.01 0.01 -0.13 -0.17 -0.01 0.15 -0.38 0.33 14 1 0.13 -0.08 0.14 -0.26 0.17 -0.12 -0.07 0.07 0.17 15 1 0.09 0.09 -0.02 -0.05 -0.29 0.05 -0.15 0.18 0.12 13 14 15 A A A Frequencies -- 636.1445 646.7356 775.3853 Red. masses -- 9.2304 12.4582 1.1102 Frc consts -- 2.2008 3.0701 0.3933 IR Inten -- 270.3095 186.4862 30.6669 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 -0.00 -0.01 -0.02 0.00 -0.02 -0.01 -0.01 2 6 -0.04 -0.00 0.05 -0.02 -0.01 -0.07 -0.06 -0.03 -0.02 3 6 -0.01 -0.08 0.00 -0.02 -0.00 -0.03 -0.01 -0.01 -0.01 4 6 0.03 -0.01 -0.03 0.01 0.01 0.01 -0.02 -0.00 0.01 5 1 -0.05 0.14 0.08 0.04 0.01 0.13 -0.07 0.11 0.17 6 1 0.05 0.06 -0.04 0.11 0.03 -0.05 0.09 0.01 -0.07 7 1 0.14 0.02 -0.17 0.02 0.02 0.04 0.09 0.03 -0.01 8 1 0.38 0.11 0.07 -0.15 -0.07 -0.11 0.45 0.22 0.13 9 6 -0.18 0.74 -0.00 -0.54 -0.12 0.73 -0.00 -0.05 -0.02 10 17 0.06 -0.06 -0.05 0.16 -0.05 -0.16 -0.00 0.00 0.00 11 17 -0.01 -0.19 0.05 0.04 0.09 -0.06 0.00 0.01 -0.00 12 1 0.17 0.17 0.09 0.05 0.03 -0.04 0.57 0.38 0.14 13 1 -0.02 0.15 -0.09 0.04 -0.03 0.06 0.09 0.11 0.02 14 1 0.07 -0.06 -0.04 0.04 -0.07 0.03 0.19 -0.21 0.08 15 1 0.05 0.03 -0.04 -0.02 0.05 0.00 -0.02 0.24 -0.05 16 17 18 A A A Frequencies -- 875.0431 990.1782 1011.6721 Red. masses -- 2.4808 1.8786 1.0984 Frc consts -- 1.1192 1.0852 0.6623 IR Inten -- 0.5446 18.7689 2.2596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.15 -0.12 -0.03 0.12 -0.09 0.03 0.02 0.02 2 6 0.08 -0.08 -0.12 0.03 -0.09 0.07 0.03 0.02 0.01 3 6 0.09 -0.14 0.02 -0.08 -0.01 0.11 -0.02 0.00 -0.01 4 6 -0.08 0.00 0.18 0.09 0.00 -0.13 -0.05 -0.03 -0.02 5 1 -0.21 0.21 0.21 0.20 -0.20 -0.25 -0.10 0.12 0.26 6 1 -0.25 0.27 0.32 0.10 -0.21 -0.16 0.18 -0.02 -0.18 7 1 0.04 0.01 -0.18 -0.05 -0.03 0.07 0.14 0.03 0.00 8 1 0.11 -0.15 0.02 0.04 0.09 0.45 0.60 0.31 0.18 9 6 0.01 0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.02 0.01 10 17 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 11 17 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 12 1 0.01 -0.13 -0.15 0.13 -0.30 0.30 -0.43 -0.25 -0.13 13 1 0.03 -0.13 0.12 0.03 -0.10 0.10 -0.05 -0.01 -0.04 14 1 -0.21 0.35 0.00 -0.16 0.28 0.05 -0.08 0.10 -0.06 15 1 -0.26 0.35 -0.01 -0.24 0.31 0.01 0.05 -0.16 0.03 19 20 21 A A A Frequencies -- 1044.2047 1062.9094 1072.9951 Red. masses -- 1.4287 1.5568 1.4351 Frc consts -- 0.9179 1.0363 0.9735 IR Inten -- 0.3570 6.4691 4.3749 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 0.06 -0.14 -0.05 -0.02 -0.03 0.00 -0.03 2 6 0.01 -0.09 -0.05 0.14 0.05 0.03 0.01 -0.01 0.02 3 6 0.05 -0.07 -0.01 -0.02 -0.05 -0.02 0.11 0.04 0.06 4 6 -0.04 0.08 0.00 0.00 0.04 0.01 -0.11 -0.05 -0.07 5 1 0.12 -0.16 0.01 0.06 -0.08 -0.09 -0.12 0.12 0.49 6 1 0.11 -0.22 -0.12 -0.03 -0.07 0.03 0.39 -0.05 -0.40 7 1 -0.19 0.07 0.43 -0.12 0.01 0.13 0.26 0.08 0.11 8 1 -0.08 -0.09 0.34 0.04 -0.01 0.12 -0.43 -0.22 -0.08 9 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.02 -0.00 10 17 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 11 17 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 12 1 0.07 0.22 -0.23 -0.32 -0.13 -0.18 0.01 -0.05 0.05 13 1 -0.22 0.30 -0.25 0.16 0.35 0.00 0.06 0.02 0.05 14 1 -0.03 0.02 -0.21 0.33 -0.44 0.22 0.05 -0.05 0.06 15 1 0.18 -0.30 -0.01 0.04 0.44 -0.19 -0.05 0.17 -0.04 22 23 24 A A A Frequencies -- 1179.8283 1301.4469 1413.1041 Red. masses -- 1.9973 1.1757 1.2040 Frc consts -- 1.6380 1.1733 1.4165 IR Inten -- 1.3326 2.6140 0.0957 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 -0.09 0.03 -0.04 -0.03 0.04 -0.06 0.01 2 6 -0.09 0.12 0.08 -0.02 0.05 -0.04 0.02 -0.05 0.02 3 6 0.07 -0.14 -0.04 -0.02 0.01 0.06 -0.02 0.01 0.05 4 6 -0.05 0.12 -0.01 0.03 -0.05 -0.00 -0.04 0.04 0.05 5 1 0.14 -0.15 0.02 -0.04 0.04 -0.02 0.09 -0.21 -0.29 6 1 0.04 -0.19 -0.10 0.01 0.06 0.02 0.29 -0.15 -0.20 7 1 -0.25 0.11 0.49 0.10 -0.05 -0.16 0.12 0.05 -0.27 8 1 0.21 -0.09 -0.11 -0.21 -0.01 0.64 0.10 0.02 -0.34 9 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 10 17 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 17 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 1 -0.13 0.18 0.01 -0.18 0.46 -0.44 -0.08 0.26 -0.26 13 1 0.20 -0.45 0.25 0.09 -0.16 0.08 -0.03 0.21 -0.19 14 1 -0.05 0.13 0.15 0.00 0.02 0.06 -0.26 0.24 -0.07 15 1 -0.18 0.10 0.04 -0.05 0.01 0.01 -0.09 0.35 0.01 25 26 27 A A A Frequencies -- 1437.6579 1461.3423 1500.2418 Red. masses -- 1.2131 1.4002 1.0668 Frc consts -- 1.4773 1.7618 1.4147 IR Inten -- 8.5019 18.6464 6.7973 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 0.04 0.01 -0.05 0.05 -0.01 -0.03 -0.03 2 6 -0.01 0.01 0.00 -0.05 0.09 -0.03 -0.01 -0.02 0.02 3 6 0.00 0.00 0.00 0.05 -0.04 -0.09 0.01 0.01 -0.03 4 6 0.05 -0.02 -0.07 -0.04 -0.00 0.08 0.02 -0.02 0.02 5 1 -0.03 0.18 0.38 -0.06 -0.05 -0.32 -0.24 0.32 -0.14 6 1 -0.34 0.02 0.21 0.28 0.10 -0.14 0.18 0.03 -0.10 7 1 -0.15 -0.04 0.26 0.09 0.02 -0.14 -0.34 -0.12 0.03 8 1 -0.02 0.00 0.05 -0.11 -0.05 0.47 -0.03 -0.00 0.03 9 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 17 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 17 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 1 -0.01 0.02 0.00 0.10 -0.35 0.39 0.03 0.01 0.02 13 1 -0.00 0.25 -0.18 0.01 0.07 -0.03 0.31 0.40 0.02 14 1 -0.35 0.25 -0.25 -0.17 0.06 -0.26 -0.16 0.28 0.45 15 1 0.08 0.44 -0.08 0.18 0.23 -0.10 -0.02 -0.26 0.03 28 29 30 A A A Frequencies -- 1509.1418 1512.0022 1527.2444 Red. masses -- 1.0581 1.0867 1.0721 Frc consts -- 1.4198 1.4637 1.4734 IR Inten -- 4.2534 9.3156 13.4161 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.00 -0.01 0.03 -0.03 -0.01 0.02 -0.01 -0.01 2 6 -0.01 -0.01 -0.02 -0.01 0.03 -0.02 0.01 -0.02 0.03 3 6 -0.02 -0.00 0.02 0.01 0.00 -0.04 -0.01 0.00 -0.03 4 6 -0.03 0.00 -0.02 -0.03 0.03 0.00 -0.02 -0.05 -0.02 5 1 0.20 -0.29 0.03 0.23 -0.29 0.25 -0.03 -0.07 -0.28 6 1 -0.13 0.13 0.08 -0.22 -0.19 0.13 0.03 0.66 0.02 7 1 0.36 0.13 0.07 0.28 0.09 -0.18 0.28 0.11 0.50 8 1 0.04 0.01 -0.05 -0.05 -0.00 0.18 0.01 0.01 -0.01 9 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 10 17 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 17 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 1 0.03 0.02 -0.01 0.04 -0.12 0.12 -0.01 0.05 -0.03 13 1 0.44 0.15 0.33 -0.06 0.28 -0.25 -0.12 0.07 -0.17 14 1 -0.19 0.18 0.02 0.02 0.09 0.40 0.03 0.01 0.10 15 1 0.42 -0.20 -0.25 -0.34 -0.12 0.23 -0.21 0.05 0.12 31 32 33 A A A Frequencies -- 1670.0489 3013.5877 3048.1173 Red. masses -- 4.6710 1.0514 1.0445 Frc consts -- 7.6758 5.6259 5.7175 IR Inten -- 86.0643 9.2885 17.6970 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.04 -0.03 -0.05 0.02 0.00 0.00 -0.00 2 6 -0.02 0.20 -0.35 0.00 -0.00 0.00 -0.00 0.00 0.00 3 6 -0.06 -0.13 0.37 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 6 0.02 0.00 -0.06 -0.00 0.00 0.00 -0.05 -0.01 0.03 5 1 -0.04 0.05 -0.18 0.01 0.01 -0.00 0.68 0.48 -0.11 6 1 0.16 0.09 -0.14 -0.01 0.00 -0.01 -0.24 0.03 -0.32 7 1 -0.12 -0.01 0.26 0.01 -0.02 0.00 0.10 -0.35 0.04 8 1 0.22 -0.12 -0.30 -0.00 0.01 0.00 0.00 -0.01 0.00 9 6 0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 10 17 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 11 17 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 12 1 0.15 -0.35 0.13 -0.01 0.01 0.01 0.00 -0.01 -0.01 13 1 -0.07 0.21 -0.18 -0.16 0.09 0.17 -0.01 0.01 0.01 14 1 0.07 -0.05 0.18 0.65 0.61 -0.18 -0.02 -0.02 0.01 15 1 -0.09 -0.19 0.13 -0.18 -0.06 -0.27 -0.01 -0.00 -0.01 34 35 36 A A A Frequencies -- 3077.4217 3114.6867 3140.9325 Red. masses -- 1.0865 1.0916 1.0988 Frc consts -- 6.0628 6.2392 6.3870 IR Inten -- 15.6482 8.2962 7.7887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 -0.04 -0.00 0.00 0.01 0.03 -0.02 -0.06 2 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 3 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 4 6 -0.00 -0.00 0.00 -0.06 -0.05 -0.04 -0.03 0.04 -0.03 5 1 0.03 0.02 -0.00 0.41 0.29 -0.07 -0.03 -0.01 -0.00 6 1 -0.00 -0.00 -0.01 0.41 -0.07 0.60 0.23 -0.02 0.32 7 1 -0.00 0.01 -0.00 -0.14 0.41 -0.05 0.13 -0.43 0.04 8 1 0.00 -0.00 -0.00 0.01 -0.03 0.00 -0.07 0.16 -0.02 9 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 17 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 11 17 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.12 -0.12 -0.17 13 1 0.13 -0.10 -0.17 0.05 -0.03 -0.05 -0.43 0.27 0.48 14 1 0.26 0.25 -0.09 0.01 0.01 -0.00 -0.07 -0.07 0.01 15 1 0.45 0.12 0.77 -0.03 -0.01 -0.04 0.12 0.03 0.18 37 38 39 A A A Frequencies -- 3151.3626 3167.5452 3186.2595 Red. masses -- 1.0982 1.0862 1.0929 Frc consts -- 6.4257 6.4208 6.5370 IR Inten -- 13.6228 4.3099 17.5416 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.04 0.01 -0.01 -0.02 0.00 -0.00 -0.01 2 6 -0.01 0.01 0.01 0.03 -0.03 -0.05 0.02 -0.02 -0.04 3 6 -0.01 0.01 -0.00 -0.02 0.04 -0.00 0.03 -0.06 0.01 4 6 0.03 -0.06 0.03 -0.01 0.01 -0.01 0.00 -0.01 0.01 5 1 0.07 0.04 -0.00 -0.02 -0.01 0.00 0.03 0.02 -0.01 6 1 -0.22 0.02 -0.31 0.05 -0.00 0.07 -0.04 0.00 -0.07 7 1 -0.19 0.63 -0.07 0.04 -0.12 0.01 -0.04 0.14 -0.01 8 1 0.06 -0.13 0.02 0.22 -0.48 0.05 -0.34 0.73 -0.09 9 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 10 17 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 17 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 1 0.08 -0.07 -0.11 -0.40 0.39 0.55 -0.27 0.27 0.38 13 1 -0.35 0.22 0.40 -0.15 0.09 0.16 -0.07 0.04 0.07 14 1 -0.05 -0.06 0.01 -0.02 -0.03 0.00 -0.02 -0.02 0.00 15 1 0.09 0.02 0.13 0.05 0.01 0.08 0.03 0.00 0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 17 and mass 34.96885 Atom 11 has atomic number 17 and mass 34.96885 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 138.00031 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 933.377231 1567.478946 1782.146206 X 0.999995 0.002567 -0.001912 Y -0.002783 0.992374 -0.123235 Z 0.001581 0.123240 0.992376 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09280 0.05526 0.04860 Rotational constants (GHZ): 1.93356 1.15137 1.01268 1 imaginary frequencies ignored. Zero-point vibrational energy 299991.2 (Joules/Mol) 71.69962 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.41 157.65 173.87 203.30 220.26 (Kelvin) 293.46 411.06 426.59 457.27 547.62 827.71 915.27 930.51 1115.61 1258.99 1424.65 1455.57 1502.38 1529.29 1543.80 1697.51 1872.49 2033.14 2068.47 2102.55 2158.51 2171.32 2175.43 2197.36 2402.83 4335.88 4385.56 4427.72 4481.34 4519.10 4534.11 4557.39 4584.32 Zero-point correction= 0.114261 (Hartree/Particle) Thermal correction to Energy= 0.123623 Thermal correction to Enthalpy= 0.124568 Thermal correction to Gibbs Free Energy= 0.078695 Sum of electronic and zero-point Energies= -1115.497385 Sum of electronic and thermal Energies= -1115.488023 Sum of electronic and thermal Enthalpies= -1115.487078 Sum of electronic and thermal Free Energies= -1115.532951 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 77.575 30.871 96.548 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.678 Rotational 0.889 2.981 29.346 Vibrational 75.797 24.909 26.524 Vibration 1 0.595 1.980 5.131 Vibration 2 0.606 1.942 3.276 Vibration 3 0.609 1.932 3.087 Vibration 4 0.615 1.912 2.786 Vibration 5 0.619 1.899 2.633 Vibration 6 0.640 1.834 2.097 Vibration 7 0.683 1.700 1.499 Vibration 8 0.690 1.680 1.437 Vibration 9 0.704 1.640 1.321 Vibration 10 0.750 1.511 1.037 Vibration 11 0.932 1.085 0.494 Q Log10(Q) Ln(Q) Total Bot 0.635395D-36 -36.196956 -83.346571 Total V=0 0.228684D+17 16.359235 37.668531 Vib (Bot) 0.172514D-49 -49.763177 -114.583949 Vib (Bot) 1 0.484663D+01 0.685440 1.578284 Vib (Bot) 2 0.186933D+01 0.271685 0.625578 Vib (Bot) 3 0.169072D+01 0.228072 0.525156 Vib (Bot) 4 0.143852D+01 0.157915 0.363613 Vib (Bot) 5 0.132331D+01 0.121662 0.280136 Vib (Bot) 6 0.976109D+00 -0.010502 -0.024181 Vib (Bot) 7 0.670901D+00 -0.173341 -0.399133 Vib (Bot) 8 0.642668D+00 -0.192013 -0.442127 Vib (Bot) 9 0.592252D+00 -0.227494 -0.523823 Vib (Bot) 10 0.474826D+00 -0.323465 -0.744806 Vib (Bot) 11 0.266130D+00 -0.574907 -1.323772 Vib (V=0) 0.620890D+03 2.793014 6.431153 Vib (V=0) 1 0.537236D+01 0.730165 1.681267 Vib (V=0) 2 0.243504D+01 0.386506 0.889963 Vib (V=0) 3 0.226311D+01 0.354705 0.816738 Vib (V=0) 4 0.202294D+01 0.305982 0.704550 Vib (V=0) 5 0.191462D+01 0.282083 0.649519 Vib (V=0) 6 0.159672D+01 0.203228 0.467950 Vib (V=0) 7 0.133672D+01 0.126042 0.290222 Vib (V=0) 8 0.131426D+01 0.118682 0.273275 Vib (V=0) 9 0.127509D+01 0.105540 0.243016 Vib (V=0) 10 0.118954D+01 0.075378 0.173563 Vib (V=0) 11 0.106641D+01 0.027926 0.064302 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.637197D+08 7.804274 17.970005 Rotational 0.578025D+06 5.761947 13.267373 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000219 0.000000158 0.000000301 2 6 0.000000084 0.000000113 0.000000085 3 6 0.000000315 -0.000000445 0.000000263 4 6 0.000000024 0.000000455 -0.000000358 5 1 0.000000414 -0.000000144 -0.000000084 6 1 0.000000244 -0.000000370 -0.000000280 7 1 -0.000000035 -0.000000108 -0.000000150 8 1 0.000000412 -0.000000097 0.000000156 9 6 -0.000000022 -0.000000400 -0.000000691 10 17 0.000000064 -0.000000025 -0.000000044 11 17 -0.000000398 -0.000000193 -0.000000230 12 1 0.000000102 0.000000252 0.000000371 13 1 -0.000000292 0.000000125 0.000000088 14 1 -0.000000453 0.000000261 0.000000093 15 1 -0.000000240 0.000000419 0.000000481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000691 RMS 0.000000281 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000609 RMS 0.000000156 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00356 0.00111 0.00140 0.00278 0.01471 Eigenvalues --- 0.01818 0.02430 0.03417 0.04487 0.04740 Eigenvalues --- 0.05644 0.05961 0.06706 0.07382 0.08041 Eigenvalues --- 0.10293 0.10911 0.12397 0.12527 0.13140 Eigenvalues --- 0.14333 0.14493 0.14936 0.15905 0.16576 Eigenvalues --- 0.18231 0.21359 0.22952 0.31623 0.31711 Eigenvalues --- 0.33109 0.33466 0.34247 0.34438 0.35049 Eigenvalues --- 0.35341 0.35749 0.35763 0.57541 Eigenvectors required to have negative eigenvalues: R9 D13 D15 D14 D7 1 0.87783 0.19569 0.18809 0.18808 -0.13829 D11 D10 D8 D19 A15 1 0.12966 -0.09962 0.09099 0.08873 -0.08179 Angle between quadratic step and forces= 72.08 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82055 -0.00000 0.00000 -0.00000 -0.00000 2.82055 R2 2.06437 -0.00000 0.00000 -0.00000 -0.00000 2.06437 R3 2.08228 0.00000 0.00000 -0.00000 -0.00000 2.08228 R4 2.07384 -0.00000 0.00000 0.00000 0.00000 2.07384 R5 2.57123 -0.00000 0.00000 0.00000 0.00000 2.57123 R6 2.05776 -0.00000 0.00000 -0.00000 -0.00000 2.05776 R7 2.83899 0.00000 0.00000 0.00000 0.00000 2.83899 R8 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R9 4.38757 0.00000 0.00000 -0.00002 -0.00002 4.38755 R10 2.07552 0.00000 0.00000 -0.00000 -0.00000 2.07552 R11 2.06778 0.00000 0.00000 0.00000 0.00000 2.06778 R12 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R13 3.39890 0.00000 0.00000 0.00000 0.00000 3.39890 R14 3.38967 -0.00000 0.00000 -0.00000 -0.00000 3.38967 A1 1.97727 0.00000 0.00000 0.00000 0.00000 1.97727 A2 1.92247 0.00000 0.00000 -0.00000 -0.00000 1.92247 A3 1.92639 -0.00000 0.00000 -0.00000 -0.00000 1.92639 A4 1.88098 -0.00000 0.00000 0.00000 0.00000 1.88098 A5 1.89242 0.00000 0.00000 -0.00000 -0.00000 1.89242 A6 1.85999 0.00000 0.00000 -0.00000 -0.00000 1.85999 A7 2.22534 -0.00000 0.00000 0.00000 0.00000 2.22534 A8 2.01431 0.00000 0.00000 -0.00000 -0.00000 2.01431 A9 2.04235 0.00000 0.00000 -0.00000 -0.00000 2.04235 A10 2.21722 -0.00000 0.00000 -0.00000 -0.00000 2.21722 A11 2.04015 0.00000 0.00000 -0.00000 -0.00000 2.04015 A12 1.60136 -0.00000 0.00000 -0.00000 -0.00000 1.60136 A13 2.00724 -0.00000 0.00000 -0.00000 -0.00000 2.00724 A14 1.74946 0.00000 0.00000 0.00001 0.00001 1.74947 A15 1.52940 -0.00000 0.00000 0.00000 0.00000 1.52940 A16 1.91864 0.00000 0.00000 -0.00000 -0.00000 1.91864 A17 1.91760 -0.00000 0.00000 -0.00000 -0.00000 1.91759 A18 1.97081 0.00000 0.00000 0.00000 0.00000 1.97081 A19 1.88021 0.00000 0.00000 0.00000 0.00000 1.88021 A20 1.88614 -0.00000 0.00000 -0.00000 -0.00000 1.88614 A21 1.88790 0.00000 0.00000 0.00000 0.00000 1.88790 A22 1.89993 -0.00000 0.00000 -0.00002 -0.00002 1.89991 A23 1.94022 0.00000 0.00000 0.00002 0.00002 1.94024 A24 1.88597 -0.00000 0.00000 -0.00000 -0.00000 1.88597 D1 -0.21651 0.00000 0.00000 0.00004 0.00004 -0.21647 D2 2.97948 0.00000 0.00000 0.00004 0.00004 2.97952 D3 1.89170 0.00000 0.00000 0.00004 0.00004 1.89174 D4 -1.19550 0.00000 0.00000 0.00004 0.00004 -1.19546 D5 -2.34235 0.00000 0.00000 0.00004 0.00004 -2.34231 D6 0.85364 0.00000 0.00000 0.00004 0.00004 0.85368 D7 0.14842 0.00000 0.00000 0.00001 0.00001 0.14843 D8 3.07259 0.00000 0.00000 -0.00000 -0.00000 3.07258 D9 -1.67072 -0.00000 0.00000 -0.00000 -0.00000 -1.67073 D10 -3.04833 0.00000 0.00000 0.00001 0.00001 -3.04832 D11 -0.12416 0.00000 0.00000 -0.00000 -0.00000 -0.12416 D12 1.41572 -0.00000 0.00000 -0.00000 -0.00000 1.41571 D13 1.76198 -0.00000 0.00000 -0.00001 -0.00001 1.76197 D14 -2.45495 -0.00000 0.00000 -0.00001 -0.00001 -2.45496 D15 -0.34573 -0.00000 0.00000 -0.00001 -0.00001 -0.34574 D16 -1.16570 0.00000 0.00000 -0.00000 -0.00000 -1.16570 D17 0.90056 0.00000 0.00000 0.00000 0.00000 0.90056 D18 3.00978 0.00000 0.00000 -0.00000 -0.00000 3.00978 D19 -2.77434 -0.00000 0.00000 -0.00001 -0.00001 -2.77434 D20 -0.70807 -0.00000 0.00000 -0.00001 -0.00001 -0.70808 D21 1.40114 -0.00000 0.00000 -0.00001 -0.00001 1.40113 D22 -1.13950 -0.00000 0.00000 -0.00004 -0.00004 -1.13955 D23 0.93596 -0.00000 0.00000 -0.00004 -0.00004 0.93592 D24 2.90684 -0.00000 0.00000 -0.00004 -0.00004 2.90680 D25 -1.30088 -0.00000 0.00000 -0.00004 -0.00004 -1.30092 D26 0.89990 -0.00000 0.00000 -0.00004 -0.00004 0.89986 D27 2.97537 -0.00000 0.00000 -0.00004 -0.00004 2.97533 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000095 0.000060 NO RMS Displacement 0.000027 0.000040 YES Predicted change in Energy=-2.817476D-11 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4926 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0924 -DE/DX = 0.0 ! ! R3 R(1,14) 1.1019 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0974 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3606 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5023 -DE/DX = 0.0 ! ! R8 R(3,8) 1.088 -DE/DX = 0.0 ! ! R9 R(3,9) 2.3218 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0983 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0942 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0928 -DE/DX = 0.0 ! ! R13 R(9,10) 1.7986 -DE/DX = 0.0 ! ! R14 R(9,11) 1.7937 -DE/DX = 0.0 ! ! A1 A(2,1,13) 113.2894 -DE/DX = 0.0 ! ! A2 A(2,1,14) 110.1492 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.374 -DE/DX = 0.0 ! ! A4 A(13,1,14) 107.7722 -DE/DX = 0.0 ! ! A5 A(13,1,15) 108.4277 -DE/DX = 0.0 ! ! A6 A(14,1,15) 106.5696 -DE/DX = 0.0 ! ! A7 A(1,2,3) 127.5024 -DE/DX = 0.0 ! ! A8 A(1,2,12) 115.4113 -DE/DX = 0.0 ! ! A9 A(3,2,12) 117.0181 -DE/DX = 0.0 ! ! A10 A(2,3,4) 127.0371 -DE/DX = 0.0 ! ! A11 A(2,3,8) 116.8922 -DE/DX = 0.0 ! ! A12 A(2,3,9) 91.7509 -DE/DX = 0.0 ! ! A13 A(4,3,8) 115.0062 -DE/DX = 0.0 ! ! A14 A(4,3,9) 100.2373 -DE/DX = 0.0 ! ! A15 A(8,3,9) 87.6284 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.93 -DE/DX = 0.0 ! ! A17 A(3,4,6) 109.8701 -DE/DX = 0.0 ! ! A18 A(3,4,7) 112.9191 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.728 -DE/DX = 0.0 ! ! A20 A(5,4,7) 108.0679 -DE/DX = 0.0 ! ! A21 A(6,4,7) 108.1688 -DE/DX = 0.0 ! ! A22 A(3,9,10) 108.857 -DE/DX = 0.0 ! ! A23 A(3,9,11) 111.1677 -DE/DX = 0.0 ! ! A24 A(10,9,11) 108.0584 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -12.403 -DE/DX = 0.0 ! ! D2 D(13,1,2,12) 170.7136 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 108.3885 -DE/DX = 0.0 ! ! D4 D(14,1,2,12) -68.4949 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) -134.2043 -DE/DX = 0.0 ! ! D6 D(15,1,2,12) 48.9123 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 8.5044 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 176.0461 -DE/DX = 0.0 ! ! D9 D(1,2,3,9) -95.7256 -DE/DX = 0.0 ! ! D10 D(12,2,3,4) -174.6556 -DE/DX = 0.0 ! ! D11 D(12,2,3,8) -7.1139 -DE/DX = 0.0 ! ! D12 D(12,2,3,9) 81.1144 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 100.9532 -DE/DX = 0.0 ! ! D14 D(2,3,4,6) -140.6587 -DE/DX = 0.0 ! ! D15 D(2,3,4,7) -19.8096 -DE/DX = 0.0 ! ! D16 D(8,3,4,5) -66.7896 -DE/DX = 0.0 ! ! D17 D(8,3,4,6) 51.5985 -DE/DX = 0.0 ! ! D18 D(8,3,4,7) 172.4476 -DE/DX = 0.0 ! ! D19 D(9,3,4,5) -158.9581 -DE/DX = 0.0 ! ! D20 D(9,3,4,6) -40.5701 -DE/DX = 0.0 ! ! D21 D(9,3,4,7) 80.2791 -DE/DX = 0.0 ! ! D22 D(2,3,9,10) -65.2911 -DE/DX = 0.0 ! ! D23 D(2,3,9,11) 53.6244 -DE/DX = 0.0 ! ! D24 D(4,3,9,10) 166.5471 -DE/DX = 0.0 ! ! D25 D(4,3,9,11) -74.5373 -DE/DX = 0.0 ! ! D26 D(8,3,9,10) 51.5582 -DE/DX = 0.0 ! ! D27 D(8,3,9,11) 170.4738 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.105217D+01 0.267434D+01 0.892065D+01 x -0.370572D+00 -0.941900D+00 -0.314184D+01 y 0.902146D+00 0.229303D+01 0.764871D+01 z -0.394798D+00 -0.100348D+01 -0.334724D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.856682D+02 0.126947D+02 0.141248D+02 aniso 0.249013D+02 0.368999D+01 0.410567D+01 xx 0.761521D+02 0.112846D+02 0.125558D+02 yx -0.362447D+01 -0.537091D+00 -0.597594D+00 yy 0.946213D+02 0.140214D+02 0.156009D+02 zx -0.608911D-02 -0.902314D-03 -0.100396D-02 zy -0.103942D+02 -0.154026D+01 -0.171376D+01 zz 0.862312D+02 0.127782D+02 0.142176D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00631337 0.07306410 -0.19783731 6 -0.89081543 -2.39577098 -1.22522137 6 0.53804535 -4.43004354 -1.88196984 6 3.31542588 -4.79065771 -1.41721793 1 3.60329534 -6.03045879 0.22223954 1 4.18991066 -5.69999302 -3.05553551 1 4.30819564 -3.01541818 -1.05989894 1 -0.46898314 -6.11869082 -2.48322363 6 0.60596173 -3.19296467 -6.09098329 17 -2.55317277 -3.35413053 -7.33452855 17 1.69953212 -0.00053351 -6.41091466 1 -2.91648227 -2.52829944 -1.56210893 1 1.98197961 0.03890767 0.39983001 1 -0.19688129 1.56492705 -1.63621488 1 -1.15790656 0.64806955 1.41918270 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.105217D+01 0.267434D+01 0.892065D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.105217D+01 0.267434D+01 0.892065D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.856682D+02 0.126947D+02 0.141248D+02 aniso 0.249013D+02 0.368999D+01 0.410567D+01 xx 0.784563D+02 0.116260D+02 0.129357D+02 yx 0.312311D+01 0.462797D+00 0.514931D+00 yy 0.785237D+02 0.116360D+02 0.129468D+02 zx 0.625886D+01 0.927467D+00 0.103195D+01 zy 0.178447D+01 0.264431D+00 0.294219D+00 zz 0.100025D+03 0.148221D+02 0.164918D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\C5H8Cl2\BESSELMAN\04-Jul-202 1\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C5H8Cl2 dichlorocarbene cis-2-butene adduct TS\\0,1\C,0.031421502 9,-0.1070252268,0.0049548512\C,0.0778611985,-0.0693698975,1.4963279272 \C,1.1245653764,0.2997040682,2.2834281496\C,2.4170090129,0.9221224121, 1.8371311639\H,2.3941131726,2.0047883366,2.0204781091\H,3.2490334825,0 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THE HURRIEDER I GO, THE BEHINDER I GET. Job cpu time: 0 days 0 hours 11 minutes 34.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 58.3 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 4 07:09:50 2021.