Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/417782/Gau-29565.inp" -scrdir="/scratch/webmo-13362/417782/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 29566. 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 30-Sep-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- C5H6Cl2 (R) ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 Cl 5 B6 4 A5 3 D4 0 H 3 B7 2 A6 1 D5 0 H 3 B8 2 A7 1 D6 0 Cl 2 B9 1 A8 4 D7 0 H 2 B10 1 A9 4 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.55729 B2 1.55733 B3 1.50608 B4 1.33326 B5 1.10108 B6 1.7171 B7 1.11446 B8 1.11461 B9 1.79842 B10 1.11599 B11 1.11462 B12 1.11454 A1 92.14913 A2 85.78981 A3 131.32773 A4 123.13699 A5 122.05687 A6 115.80353 A7 113.38765 A8 112.99814 A9 114.30108 A10 113.24015 A11 115.63928 D1 1.76007 D2 177.84427 D3 0.214 D4 -179.88272 D5 114.75607 D6 -110.29453 D7 114.29718 D8 -119.68601 D9 110.37168 D10 -114.92889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5573 estimate D2E/DX2 ! ! R2 R(1,4) 1.5069 estimate D2E/DX2 ! ! R3 R(1,12) 1.1146 estimate D2E/DX2 ! ! R4 R(1,13) 1.1145 estimate D2E/DX2 ! ! R5 R(2,3) 1.5573 estimate D2E/DX2 ! ! R6 R(2,10) 1.7984 estimate D2E/DX2 ! ! R7 R(2,11) 1.116 estimate D2E/DX2 ! ! R8 R(3,4) 1.5061 estimate D2E/DX2 ! ! R9 R(3,8) 1.1145 estimate D2E/DX2 ! ! R10 R(3,9) 1.1146 estimate D2E/DX2 ! ! R11 R(4,5) 1.3333 estimate D2E/DX2 ! ! R12 R(5,6) 1.1011 estimate D2E/DX2 ! ! R13 R(5,7) 1.7171 estimate D2E/DX2 ! ! A1 A(2,1,4) 85.7645 estimate D2E/DX2 ! ! A2 A(2,1,12) 113.2401 estimate D2E/DX2 ! ! A3 A(2,1,13) 115.6393 estimate D2E/DX2 ! ! A4 A(4,1,12) 111.9843 estimate D2E/DX2 ! ! A5 A(4,1,13) 112.6874 estimate D2E/DX2 ! ! A6 A(12,1,13) 114.3266 estimate D2E/DX2 ! ! A7 A(1,2,3) 92.1491 estimate D2E/DX2 ! ! A8 A(1,2,10) 112.9981 estimate D2E/DX2 ! ! A9 A(1,2,11) 114.3011 estimate D2E/DX2 ! ! A10 A(3,2,10) 112.9176 estimate D2E/DX2 ! ! A11 A(3,2,11) 114.2748 estimate D2E/DX2 ! ! A12 A(10,2,11) 109.423 estimate D2E/DX2 ! ! A13 A(2,3,4) 85.7898 estimate D2E/DX2 ! ! A14 A(2,3,8) 115.8035 estimate D2E/DX2 ! ! A15 A(2,3,9) 113.3877 estimate D2E/DX2 ! ! A16 A(4,3,8) 112.5024 estimate D2E/DX2 ! ! A17 A(4,3,9) 111.8916 estimate D2E/DX2 ! ! A18 A(8,3,9) 114.2674 estimate D2E/DX2 ! ! A19 A(1,4,3) 96.2405 estimate D2E/DX2 ! ! A20 A(1,4,5) 132.4308 estimate D2E/DX2 ! ! A21 A(3,4,5) 131.3277 estimate D2E/DX2 ! ! A22 A(4,5,6) 123.137 estimate D2E/DX2 ! ! A23 A(4,5,7) 122.0569 estimate D2E/DX2 ! ! A24 A(6,5,7) 114.8061 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -1.7592 estimate D2E/DX2 ! ! D2 D(4,1,2,10) 114.2972 estimate D2E/DX2 ! ! D3 D(4,1,2,11) -119.686 estimate D2E/DX2 ! ! D4 D(12,1,2,3) 110.3717 estimate D2E/DX2 ! ! D5 D(12,1,2,10) -133.5719 estimate D2E/DX2 ! ! D6 D(12,1,2,11) -7.5551 estimate D2E/DX2 ! ! D7 D(13,1,2,3) -114.9289 estimate D2E/DX2 ! ! D8 D(13,1,2,10) 1.1275 estimate D2E/DX2 ! ! D9 D(13,1,2,11) 127.1443 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 1.8287 estimate D2E/DX2 ! ! D11 D(2,1,4,5) -177.8385 estimate D2E/DX2 ! ! D12 D(12,1,4,3) -111.5493 estimate D2E/DX2 ! ! D13 D(12,1,4,5) 68.7836 estimate D2E/DX2 ! ! D14 D(13,1,4,3) 117.889 estimate D2E/DX2 ! ! D15 D(13,1,4,5) -61.7781 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 1.7601 estimate D2E/DX2 ! ! D17 D(1,2,3,8) 114.7561 estimate D2E/DX2 ! ! D18 D(1,2,3,9) -110.2945 estimate D2E/DX2 ! ! D19 D(10,2,3,4) -114.366 estimate D2E/DX2 ! ! D20 D(10,2,3,8) -1.37 estimate D2E/DX2 ! ! D21 D(10,2,3,9) 133.5794 estimate D2E/DX2 ! ! D22 D(11,2,3,4) 119.7093 estimate D2E/DX2 ! ! D23 D(11,2,3,8) -127.2947 estimate D2E/DX2 ! ! D24 D(11,2,3,9) 7.6547 estimate D2E/DX2 ! ! D25 D(2,3,4,1) -1.8285 estimate D2E/DX2 ! ! D26 D(2,3,4,5) 177.8443 estimate D2E/DX2 ! ! D27 D(8,3,4,1) -118.0562 estimate D2E/DX2 ! ! D28 D(8,3,4,5) 61.6167 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 111.7106 estimate D2E/DX2 ! ! D30 D(9,3,4,5) -68.6166 estimate D2E/DX2 ! ! D31 D(1,4,5,6) 179.7733 estimate D2E/DX2 ! ! D32 D(1,4,5,7) -0.3234 estimate D2E/DX2 ! ! D33 D(3,4,5,6) 0.214 estimate D2E/DX2 ! ! D34 D(3,4,5,7) -179.8827 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.557290 3 6 0 1.556234 0.000000 1.615691 4 6 0 1.502042 0.046133 0.111291 5 6 0 2.470168 0.113002 -0.802957 6 1 0 3.540280 0.142805 -0.545362 7 17 0 2.132835 0.156863 -2.486029 8 1 0 2.025248 0.911135 2.053743 9 1 0 1.985063 -0.959530 1.986870 10 17 0 -0.727179 1.487222 2.259937 11 1 0 -0.476355 -0.898662 2.016555 12 1 0 -0.356525 -0.960119 -0.439812 13 1 0 -0.423514 0.911179 -0.482264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557290 0.000000 3 C 2.243284 1.557330 0.000000 4 C 1.506866 2.085467 1.506082 0.000000 5 C 2.599854 3.418372 2.588031 1.333263 0.000000 6 H 3.584884 4.120087 2.937172 2.143584 1.101083 7 Cl 3.279318 4.574059 4.145018 2.675113 1.717104 8 H 3.024840 2.275580 1.114464 2.189770 2.999284 9 H 2.967966 2.246266 1.114615 2.182307 3.028001 10 Cl 2.801416 1.798424 2.800153 3.415090 4.636036 11 H 2.258540 1.115989 2.258253 2.904604 4.201799 12 H 1.114618 2.244406 2.967418 2.184154 3.045267 13 H 1.114535 2.273629 3.025072 2.192801 3.018828 6 7 8 9 10 6 H 0.000000 7 Cl 2.397350 0.000000 8 H 3.104995 4.603263 0.000000 9 H 3.169549 4.612482 1.872291 0.000000 10 Cl 5.280943 5.698572 2.819619 3.662979 0.000000 11 H 4.876621 5.309921 3.087842 2.462350 2.411346 12 H 4.051255 3.410507 3.923296 3.372213 3.662718 13 H 4.038074 3.334514 3.525304 3.923954 2.818457 11 12 13 11 H 0.000000 12 H 2.460056 0.000000 13 H 3.085841 1.872977 0.000000 Stoichiometry C5H6Cl2 Framework group C1[X(C5H6Cl2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.214611 -0.671085 0.730317 2 6 0 -1.510515 0.189992 0.664496 3 6 0 -0.744478 1.402019 0.056668 4 6 0 0.470600 0.513151 0.098879 5 6 0 1.725935 0.718415 -0.300608 6 1 0 2.066288 1.661762 -0.755186 7 17 0 2.941897 -0.483101 -0.138616 8 1 0 -1.030270 1.684686 -0.982780 9 1 0 -0.653242 2.264167 0.757198 10 17 0 -2.748105 -0.487061 -0.450985 11 1 0 -1.977554 0.393603 1.657396 12 1 0 0.140497 -0.852511 1.771161 13 1 0 -0.201775 -1.573905 0.076911 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1590705 0.7453033 0.7029336 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 268 primitive gaussians, 125 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 397.5761164022 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 125 RedAO= T EigKep= 2.23D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 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. Keep R1 ints in memory in canonical form, NReq=32013069. 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) = -1114.48360979 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0043 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.55089-101.53809 -10.26532 -10.24138 -10.21467 Alpha occ. eigenvalues -- -10.21152 -10.21109 -9.46776 -9.45464 -7.23148 Alpha occ. eigenvalues -- -7.22217 -7.22166 -7.21851 -7.20880 -7.20874 Alpha occ. eigenvalues -- -0.90136 -0.87152 -0.81586 -0.71061 -0.69170 Alpha occ. eigenvalues -- -0.60010 -0.52941 -0.50829 -0.49055 -0.46087 Alpha occ. eigenvalues -- -0.42371 -0.39530 -0.39470 -0.36746 -0.35752 Alpha occ. eigenvalues -- -0.34202 -0.31329 -0.29534 -0.29464 -0.24473 Alpha virt. eigenvalues -- -0.01356 0.02750 0.04770 0.08816 0.10689 Alpha virt. eigenvalues -- 0.12423 0.13403 0.14014 0.16218 0.16786 Alpha virt. eigenvalues -- 0.20775 0.27388 0.30788 0.32527 0.37596 Alpha virt. eigenvalues -- 0.39982 0.42533 0.43110 0.44672 0.45175 Alpha virt. eigenvalues -- 0.46637 0.47160 0.49235 0.52045 0.54008 Alpha virt. eigenvalues -- 0.54733 0.57253 0.59062 0.61949 0.65884 Alpha virt. eigenvalues -- 0.68352 0.69266 0.72277 0.74894 0.80493 Alpha virt. eigenvalues -- 0.81959 0.82854 0.83062 0.83604 0.86038 Alpha virt. eigenvalues -- 0.86242 0.87823 0.88106 0.88975 0.89882 Alpha virt. eigenvalues -- 0.90635 0.91927 0.98858 0.99535 1.03849 Alpha virt. eigenvalues -- 1.07285 1.09947 1.10654 1.20656 1.25714 Alpha virt. eigenvalues -- 1.32658 1.34797 1.52855 1.61343 1.68778 Alpha virt. eigenvalues -- 1.69821 1.72313 1.73794 1.90801 1.91054 Alpha virt. eigenvalues -- 1.92026 1.92226 1.97433 1.98287 2.02781 Alpha virt. eigenvalues -- 2.12842 2.16492 2.19060 2.25330 2.28664 Alpha virt. eigenvalues -- 2.29758 2.35216 2.46801 2.56873 2.60293 Alpha virt. eigenvalues -- 2.62018 2.90840 3.00462 4.02967 4.07890 Alpha virt. eigenvalues -- 4.26215 4.31024 4.33048 4.38634 4.67740 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.169326 0.318658 -0.172241 0.401572 -0.063176 0.004474 2 C 0.318658 5.236392 0.319409 -0.133375 0.011822 -0.000095 3 C -0.172241 0.319409 5.186475 0.373494 -0.044816 -0.004425 4 C 0.401572 -0.133375 0.373494 4.786105 0.598856 -0.032234 5 C -0.063176 0.011822 -0.044816 0.598856 5.282238 0.359685 6 H 0.004474 -0.000095 -0.004425 -0.032234 0.359685 0.543224 7 Cl -0.002293 -0.000167 0.004939 -0.074613 0.231257 -0.051445 8 H 0.007921 -0.028463 0.364934 -0.030586 -0.004878 0.001167 9 H 0.008474 -0.024976 0.354014 -0.034817 -0.004711 0.000836 10 Cl -0.052033 0.229582 -0.052743 -0.000764 -0.001351 0.000007 11 H -0.029705 0.354388 -0.030144 0.002497 -0.000790 0.000010 12 H 0.355585 -0.026501 0.008779 -0.034103 -0.005401 -0.000103 13 H 0.366113 -0.030105 0.008045 -0.029462 -0.005943 -0.000072 7 8 9 10 11 12 1 C -0.002293 0.007921 0.008474 -0.052033 -0.029705 0.355585 2 C -0.000167 -0.028463 -0.024976 0.229582 0.354388 -0.026501 3 C 0.004939 0.364934 0.354014 -0.052743 -0.030144 0.008779 4 C -0.074613 -0.030586 -0.034817 -0.000764 0.002497 -0.034103 5 C 0.231257 -0.004878 -0.004711 -0.001351 -0.000790 -0.005401 6 H -0.051445 0.001167 0.000836 0.000007 0.000010 -0.000103 7 Cl 16.901962 -0.000014 -0.000027 0.000013 0.000019 0.002437 8 H -0.000014 0.523441 -0.022160 -0.000473 0.002470 -0.000339 9 H -0.000027 -0.022160 0.555561 0.003430 -0.003769 -0.000201 10 Cl 0.000013 -0.000473 0.003430 16.981090 -0.039265 0.003404 11 H 0.000019 0.002470 -0.003769 -0.039265 0.559982 -0.003824 12 H 0.002437 -0.000339 -0.000201 0.003404 -0.003824 0.549236 13 H 0.003021 -0.000262 -0.000342 -0.000412 0.002428 -0.021790 13 1 C 0.366113 2 C -0.030105 3 C 0.008045 4 C -0.029462 5 C -0.005943 6 H -0.000072 7 Cl 0.003021 8 H -0.000262 9 H -0.000342 10 Cl -0.000412 11 H 0.002428 12 H -0.021790 13 H 0.516301 Mulliken charges: 1 1 C -0.312674 2 C -0.226568 3 C -0.315720 4 C 0.207430 5 C -0.352794 6 H 0.178971 7 Cl -0.015089 8 H 0.187241 9 H 0.168687 10 Cl -0.070487 11 H 0.185702 12 H 0.172821 13 H 0.192480 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052627 2 C -0.040866 3 C 0.040208 4 C 0.207430 5 C -0.173823 7 Cl -0.015089 10 Cl -0.070487 Electronic spatial extent (au): = 1488.6618 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0389 Y= 1.6237 Z= 1.1394 Tot= 1.9840 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.2861 YY= -52.4051 ZZ= -53.3465 XY= -0.1678 XZ= -2.2460 YZ= -0.7207 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.6068 YY= 4.2741 ZZ= 3.3327 XY= -0.1678 XZ= -2.2460 YZ= -0.7207 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.0033 YYY= -0.3345 ZZZ= 1.6209 XYY= 3.9938 XXY= 3.6025 XXZ= 0.9201 XZZ= -3.6690 YZZ= 0.0033 YYZ= -2.0979 XYZ= -3.3614 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1584.4254 YYYY= -243.5811 ZZZZ= -134.7507 XXXY= -5.4373 XXXZ= 1.7424 YYYX= -0.7882 YYYZ= 1.3357 ZZZX= 1.2410 ZZZY= -0.0480 XXYY= -285.4388 XXZZ= -270.9249 YYZZ= -62.4826 XXYZ= -0.2409 YYXZ= -0.8942 ZZXY= -0.2794 N-N= 3.975761164022D+02 E-N=-3.431516042626D+03 KE= 1.109734552213D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005535289 -0.000690445 0.000129831 2 6 -0.010957310 -0.011537204 0.010941943 3 6 0.002816310 -0.000720150 -0.003162385 4 6 0.019165271 -0.000688073 -0.022465690 5 6 0.008256714 -0.000606790 0.021127429 6 1 -0.009929445 -0.000001692 -0.003655485 7 17 -0.001392585 0.000535719 -0.015913630 8 1 -0.005370016 -0.015458127 0.002324422 9 1 -0.002500179 0.014372286 0.003574629 10 17 -0.004917727 0.000357140 0.004820902 11 1 0.003711611 0.015418931 -0.003368396 12 1 -0.002925254 0.014552732 0.001399585 13 1 -0.001492678 -0.015534327 0.004246846 ------------------------------------------------------------------- Cartesian Forces: Max 0.022465690 RMS 0.009433145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015885348 RMS 0.005620238 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00396 0.01241 0.02940 0.02972 0.02972 Eigenvalues --- 0.04234 0.04585 0.04643 0.05330 0.06119 Eigenvalues --- 0.06147 0.07258 0.07883 0.08116 0.08669 Eigenvalues --- 0.10707 0.16000 0.22000 0.22647 0.24999 Eigenvalues --- 0.26146 0.26241 0.26455 0.30617 0.30720 Eigenvalues --- 0.31974 0.32116 0.32116 0.32125 0.32132 Eigenvalues --- 0.33563 0.33908 0.58742 RFO step: Lambda=-1.10948226D-02 EMin= 3.95765244D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03897453 RMS(Int)= 0.00113552 Iteration 2 RMS(Cart)= 0.00103319 RMS(Int)= 0.00067504 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00067504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94285 0.00370 0.00000 0.01095 0.01085 2.95370 R2 2.84756 0.00700 0.00000 0.02293 0.02322 2.87079 R3 2.10632 -0.01215 0.00000 -0.03658 -0.03658 2.06975 R4 2.10617 -0.01397 0.00000 -0.04204 -0.04204 2.06413 R5 2.94293 0.00298 0.00000 0.00883 0.00854 2.95146 R6 3.39853 0.00417 0.00000 0.01524 0.01524 3.41377 R7 2.10891 -0.01539 0.00000 -0.04651 -0.04651 2.06241 R8 2.84608 0.01111 0.00000 0.03573 0.03585 2.88193 R9 2.10603 -0.01398 0.00000 -0.04207 -0.04207 2.06396 R10 2.10632 -0.01214 0.00000 -0.03655 -0.03655 2.06977 R11 2.51950 -0.00330 0.00000 -0.00551 -0.00551 2.51399 R12 2.08075 -0.01051 0.00000 -0.03030 -0.03030 2.05045 R13 3.24486 0.01589 0.00000 0.04536 0.04536 3.29022 A1 1.49687 0.00877 0.00000 0.04379 0.04350 1.54038 A2 1.97641 -0.00039 0.00000 -0.00180 -0.00358 1.97283 A3 2.01829 -0.00222 0.00000 -0.01625 -0.01824 2.00005 A4 1.95450 0.00002 0.00000 0.03345 0.03317 1.98767 A5 1.96677 0.00031 0.00000 0.03884 0.03920 2.00597 A6 1.99537 -0.00345 0.00000 -0.06374 -0.06491 1.93046 A7 1.60831 -0.00576 0.00000 -0.03294 -0.03292 1.57539 A8 1.97219 0.00387 0.00000 0.02861 0.02876 2.00095 A9 1.99493 0.00212 0.00000 0.01573 0.01590 2.01083 A10 1.97078 0.00378 0.00000 0.02768 0.02784 1.99862 A11 1.99447 0.00201 0.00000 0.01386 0.01409 2.00856 A12 1.90979 -0.00528 0.00000 -0.04510 -0.04520 1.86459 A13 1.49731 0.00772 0.00000 0.04048 0.04016 1.53748 A14 2.02115 -0.00262 0.00000 -0.02494 -0.02731 1.99384 A15 1.97899 -0.00074 0.00000 -0.01006 -0.01220 1.96678 A16 1.96354 0.00117 0.00000 0.04934 0.04997 2.01351 A17 1.95288 0.00066 0.00000 0.04148 0.04148 1.99436 A18 1.99434 -0.00330 0.00000 -0.06133 -0.06381 1.93053 A19 1.67971 -0.01076 0.00000 -0.05087 -0.05035 1.62937 A20 2.31135 0.00573 0.00000 0.02675 0.02647 2.33782 A21 2.29210 0.00503 0.00000 0.02407 0.02378 2.31588 A22 2.14915 -0.00019 0.00000 0.00114 0.00114 2.15028 A23 2.13029 0.00296 0.00000 0.01281 0.01280 2.14310 A24 2.00374 -0.00277 0.00000 -0.01395 -0.01395 1.98979 D1 -0.03070 -0.00050 0.00000 0.00695 0.00694 -0.02376 D2 1.99486 0.00186 0.00000 0.02876 0.02858 2.02344 D3 -2.08891 -0.00032 0.00000 0.00430 0.00426 -2.08466 D4 1.92635 0.00329 0.00000 0.06230 0.06213 1.98848 D5 -2.33127 0.00564 0.00000 0.08411 0.08377 -2.24750 D6 -0.13186 0.00347 0.00000 0.05965 0.05945 -0.07242 D7 -2.00589 -0.00487 0.00000 -0.05586 -0.05533 -2.06122 D8 0.01968 -0.00252 0.00000 -0.03404 -0.03370 -0.01402 D9 2.21909 -0.00469 0.00000 -0.05851 -0.05802 2.16106 D10 0.03192 0.00039 0.00000 -0.00766 -0.00754 0.02437 D11 -3.10387 0.00061 0.00000 0.00223 0.00219 -3.10167 D12 -1.94690 -0.00277 0.00000 -0.02672 -0.02709 -1.97400 D13 1.20050 -0.00255 0.00000 -0.01682 -0.01736 1.18314 D14 2.05755 0.00177 0.00000 -0.00185 -0.00117 2.05638 D15 -1.07823 0.00199 0.00000 0.00804 0.00857 -1.06967 D16 0.03072 0.00045 0.00000 -0.00708 -0.00705 0.02367 D17 2.00287 0.00525 0.00000 0.06494 0.06404 2.06691 D18 -1.92500 -0.00357 0.00000 -0.06916 -0.06861 -1.99361 D19 -1.99606 -0.00198 0.00000 -0.02973 -0.02953 -2.02559 D20 -0.02391 0.00281 0.00000 0.04230 0.04156 0.01765 D21 2.33140 -0.00601 0.00000 -0.09180 -0.09109 2.24031 D22 2.08932 0.00037 0.00000 -0.00283 -0.00276 2.08656 D23 -2.22171 0.00516 0.00000 0.06919 0.06833 -2.15338 D24 0.13360 -0.00366 0.00000 -0.06491 -0.06432 0.06928 D25 -0.03191 -0.00040 0.00000 0.00763 0.00752 -0.02439 D26 3.10397 -0.00061 0.00000 -0.00208 -0.00200 3.10197 D27 -2.06047 -0.00098 0.00000 0.01155 0.01103 -2.04944 D28 1.07541 -0.00118 0.00000 0.00185 0.00151 1.07692 D29 1.94972 0.00200 0.00000 0.01712 0.01729 1.96701 D30 -1.19759 0.00179 0.00000 0.00741 0.00778 -1.18981 D31 3.13764 -0.00037 0.00000 -0.01160 -0.01166 3.12597 D32 -0.00564 -0.00009 0.00000 -0.00479 -0.00485 -0.01049 D33 0.00373 -0.00004 0.00000 0.00170 0.00176 0.00550 D34 -3.13955 0.00024 0.00000 0.00852 0.00858 -3.13097 Item Value Threshold Converged? Maximum Force 0.015885 0.000450 NO RMS Force 0.005620 0.000300 NO Maximum Displacement 0.115044 0.001800 NO RMS Displacement 0.039197 0.001200 NO Predicted change in Energy=-6.024579D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018797 0.003753 0.005915 2 6 0 -0.006495 0.002520 1.568741 3 6 0 1.555016 0.003381 1.601181 4 6 0 1.535853 0.040633 0.076706 5 6 0 2.501477 0.102723 -0.836277 6 1 0 3.556365 0.134386 -0.584201 7 17 0 2.180281 0.147890 -2.546907 8 1 0 1.992966 0.879100 2.085144 9 1 0 1.969303 -0.918242 2.023794 10 17 0 -0.772379 1.460595 2.310923 11 1 0 -0.478252 -0.869280 2.025378 12 1 0 -0.382557 -0.917416 -0.429931 13 1 0 -0.442079 0.879982 -0.455513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563031 0.000000 3 C 2.214688 1.561848 0.000000 4 C 1.519155 2.146267 1.525051 0.000000 5 C 2.623506 3.476216 2.616650 1.330347 0.000000 6 H 3.588828 4.164915 2.966219 2.127922 1.085050 7 Cl 3.348088 4.662798 4.197437 2.703726 1.741110 8 H 2.997794 2.243414 1.092202 2.223916 3.065297 9 H 2.954046 2.226803 1.095274 2.213249 3.083113 10 Cl 2.839262 1.806487 2.836190 3.512258 4.739918 11 H 2.255543 1.091378 2.252922 2.946503 4.244130 12 H 1.095263 2.232128 2.954229 2.203370 3.086010 13 H 1.092291 2.248839 2.997801 2.213590 3.068165 6 7 8 9 10 6 H 0.000000 7 Cl 2.397083 0.000000 8 H 3.181857 4.693149 0.000000 9 H 3.229308 4.698133 1.798545 0.000000 10 Cl 5.373881 5.834373 2.834828 3.641172 0.000000 11 H 4.908704 5.385928 3.027758 2.448045 2.365664 12 H 4.079852 3.490645 3.898228 3.398826 3.649545 13 H 4.069402 3.433171 3.519145 3.898120 2.845940 11 12 13 11 H 0.000000 12 H 2.457644 0.000000 13 H 3.035794 1.798566 0.000000 Stoichiometry C5H6Cl2 Framework group C1[X(C5H6Cl2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.226812 -0.668458 0.702228 2 6 0 -1.538495 0.180001 0.650526 3 6 0 -0.742061 1.388715 0.063949 4 6 0 0.507924 0.515674 0.097393 5 6 0 1.764787 0.724871 -0.285169 6 1 0 2.106069 1.658839 -0.719407 7 17 0 3.008753 -0.484478 -0.138582 8 1 0 -1.068499 1.700562 -0.930583 9 1 0 -0.711293 2.245262 0.745862 10 17 0 -2.817656 -0.476402 -0.443219 11 1 0 -2.012131 0.363082 1.616577 12 1 0 0.087006 -0.910597 1.723251 13 1 0 -0.241850 -1.567007 0.081356 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2775546 0.7142257 0.6744636 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 268 primitive gaussians, 125 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 393.5996072586 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 125 RedAO= T EigKep= 2.20D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/417782/Gau-29566.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999987 -0.005058 0.000077 0.000833 Ang= -0.59 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. Keep R1 ints in memory in canonical form, NReq=32013069. 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) = -1114.48973232 A.U. after 12 cycles NFock= 12 Conv=0.44D-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 0.004384429 -0.000756068 0.006138480 2 6 0.003085594 -0.001130787 -0.003683035 3 6 -0.004571761 -0.000667186 -0.003677727 4 6 0.001047051 0.000398468 -0.004016642 5 6 -0.001435439 -0.000380794 0.009780788 6 1 -0.000019740 -0.000029985 -0.001444363 7 17 -0.000642543 0.000037522 -0.004151368 8 1 0.001577690 -0.000782887 0.001665997 9 1 0.001820636 0.001396139 0.002153666 10 17 -0.000850800 -0.000392575 0.000789397 11 1 -0.000196773 0.001674305 0.000134150 12 1 -0.002408843 0.001510937 -0.001966981 13 1 -0.001789503 -0.000877090 -0.001722362 ------------------------------------------------------------------- Cartesian Forces: Max 0.009780788 RMS 0.002730356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004412104 RMS 0.001072475 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.12D-03 DEPred=-6.02D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 5.0454D-01 9.3065D-01 Trust test= 1.02D+00 RLast= 3.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00394 0.01267 0.02810 0.02971 0.02972 Eigenvalues --- 0.04395 0.05001 0.05151 0.05271 0.06048 Eigenvalues --- 0.06113 0.06880 0.07064 0.07609 0.08643 Eigenvalues --- 0.10552 0.15939 0.22020 0.23360 0.24984 Eigenvalues --- 0.26057 0.26195 0.26491 0.30622 0.30965 Eigenvalues --- 0.31592 0.32116 0.32117 0.32129 0.32697 Eigenvalues --- 0.33388 0.34565 0.58783 RFO step: Lambda=-5.69708605D-04 EMin= 3.93764226D-03 Quartic linear search produced a step of 0.10575. Iteration 1 RMS(Cart)= 0.02599426 RMS(Int)= 0.00034955 Iteration 2 RMS(Cart)= 0.00037156 RMS(Int)= 0.00009099 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95370 -0.00212 0.00115 -0.01053 -0.00938 2.94432 R2 2.87079 -0.00071 0.00246 -0.00355 -0.00106 2.86972 R3 2.06975 0.00039 -0.00387 0.00409 0.00022 2.06997 R4 2.06413 0.00078 -0.00445 0.00582 0.00137 2.06550 R5 2.95146 -0.00152 0.00090 -0.00756 -0.00669 2.94478 R6 3.41377 0.00037 0.00161 0.00039 0.00200 3.41577 R7 2.06241 -0.00120 -0.00492 -0.00065 -0.00557 2.05684 R8 2.88193 -0.00050 0.00379 -0.00349 0.00030 2.88223 R9 2.06396 0.00074 -0.00445 0.00569 0.00124 2.06521 R10 2.06977 0.00035 -0.00387 0.00392 0.00005 2.06982 R11 2.51399 -0.00441 -0.00058 -0.00789 -0.00847 2.50552 R12 2.05045 -0.00036 -0.00320 0.00109 -0.00211 2.04833 R13 3.29022 0.00420 0.00480 0.01027 0.01507 3.30529 A1 1.54038 -0.00038 0.00460 -0.00305 0.00130 1.54167 A2 1.97283 0.00086 -0.00038 0.00767 0.00709 1.97992 A3 2.00005 0.00061 -0.00193 0.00756 0.00542 2.00547 A4 1.98767 0.00089 0.00351 0.01192 0.01539 2.00306 A5 2.00597 0.00057 0.00415 0.00453 0.00877 2.01474 A6 1.93046 -0.00201 -0.00686 -0.02242 -0.02941 1.90106 A7 1.57539 0.00092 -0.00348 0.00601 0.00235 1.57774 A8 2.00095 0.00002 0.00304 0.00170 0.00477 2.00573 A9 2.01083 -0.00004 0.00168 0.00183 0.00357 2.01440 A10 1.99862 0.00002 0.00294 0.00219 0.00516 2.00378 A11 2.00856 0.00001 0.00149 0.00277 0.00434 2.01290 A12 1.86459 -0.00070 -0.00478 -0.01128 -0.01609 1.84850 A13 1.53748 -0.00066 0.00425 -0.00407 -0.00007 1.53740 A14 1.99384 0.00069 -0.00289 0.00915 0.00603 1.99987 A15 1.96678 0.00093 -0.00129 0.00918 0.00768 1.97447 A16 2.01351 0.00059 0.00528 0.00270 0.00810 2.02161 A17 1.99436 0.00083 0.00439 0.00849 0.01289 2.00725 A18 1.93053 -0.00190 -0.00675 -0.01990 -0.02690 1.90363 A19 1.62937 0.00011 -0.00532 0.00244 -0.00302 1.62635 A20 2.33782 0.00074 0.00280 0.00213 0.00498 2.34280 A21 2.31588 -0.00085 0.00251 -0.00468 -0.00211 2.31377 A22 2.15028 0.00177 0.00012 0.01144 0.01155 2.16184 A23 2.14310 -0.00067 0.00135 -0.00431 -0.00296 2.14013 A24 1.98979 -0.00110 -0.00148 -0.00710 -0.00858 1.98121 D1 -0.02376 0.00001 0.00073 0.02732 0.02809 0.00433 D2 2.02344 0.00052 0.00302 0.03331 0.03632 2.05976 D3 -2.08466 -0.00048 0.00045 0.02048 0.02095 -2.06371 D4 1.98848 0.00096 0.00657 0.04032 0.04689 2.03537 D5 -2.24750 0.00147 0.00886 0.04632 0.05512 -2.19238 D6 -0.07242 0.00047 0.00629 0.03349 0.03976 -0.03266 D7 -2.06122 -0.00055 -0.00585 0.02228 0.01652 -2.04470 D8 -0.01402 -0.00004 -0.00356 0.02828 0.02475 0.01073 D9 2.16106 -0.00105 -0.00614 0.01545 0.00938 2.17045 D10 0.02437 -0.00002 -0.00080 -0.02806 -0.02880 -0.00443 D11 -3.10167 0.00003 0.00023 -0.02103 -0.02076 -3.12243 D12 -1.97400 -0.00094 -0.00287 -0.03711 -0.04002 -2.01402 D13 1.18314 -0.00089 -0.00184 -0.03008 -0.03198 1.15116 D14 2.05638 0.00059 -0.00012 -0.02022 -0.02027 2.03611 D15 -1.06967 0.00063 0.00091 -0.01320 -0.01223 -1.08189 D16 0.02367 -0.00001 -0.00075 -0.02722 -0.02798 -0.00431 D17 2.06691 0.00046 0.00677 -0.02444 -0.01778 2.04913 D18 -1.99361 -0.00078 -0.00726 -0.03620 -0.04341 -2.03702 D19 -2.02559 -0.00052 -0.00312 -0.03276 -0.03586 -2.06145 D20 0.01765 -0.00005 0.00439 -0.02998 -0.02567 -0.00802 D21 2.24031 -0.00129 -0.00963 -0.04175 -0.05129 2.18902 D22 2.08656 0.00043 -0.00029 -0.02123 -0.02153 2.06504 D23 -2.15338 0.00091 0.00723 -0.01845 -0.01133 -2.16471 D24 0.06928 -0.00033 -0.00680 -0.03021 -0.03696 0.03233 D25 -0.02439 0.00002 0.00080 0.02810 0.02882 0.00443 D26 3.10197 0.00000 -0.00021 0.02132 0.02110 3.12307 D27 -2.04944 -0.00053 0.00117 0.01937 0.02046 -2.02899 D28 1.07692 -0.00055 0.00016 0.01259 0.01274 1.08966 D29 1.96701 0.00088 0.00183 0.03774 0.03955 2.00656 D30 -1.18981 0.00085 0.00082 0.03095 0.03183 -1.15798 D31 3.12597 0.00004 -0.00123 -0.00182 -0.00306 3.12292 D32 -0.01049 -0.00013 -0.00051 -0.00888 -0.00939 -0.01988 D33 0.00550 0.00009 0.00019 0.00763 0.00781 0.01331 D34 -3.13097 -0.00009 0.00091 0.00057 0.00147 -3.12949 Item Value Threshold Converged? Maximum Force 0.004412 0.000450 NO RMS Force 0.001072 0.000300 NO Maximum Displacement 0.085168 0.001800 NO RMS Displacement 0.026021 0.001200 NO Predicted change in Energy=-3.558781D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021787 0.020649 0.006255 2 6 0 -0.002032 -0.007787 1.563879 3 6 0 1.555665 0.018199 1.598993 4 6 0 1.538759 0.038782 0.074016 5 6 0 2.504588 0.085695 -0.833116 6 1 0 3.560735 0.107857 -0.590279 7 17 0 2.182963 0.115984 -2.552109 8 1 0 1.984905 0.899365 2.082361 9 1 0 1.991034 -0.882429 2.045096 10 17 0 -0.801969 1.415527 2.339450 11 1 0 -0.463221 -0.887961 2.008046 12 1 0 -0.406361 -0.877148 -0.452553 13 1 0 -0.438556 0.903294 -0.445085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558065 0.000000 3 C 2.211244 1.558310 0.000000 4 C 1.518593 2.143804 1.525210 0.000000 5 C 2.621655 3.469505 2.611544 1.325864 0.000000 6 H 3.589932 4.164983 2.970060 2.129424 1.083931 7 Cl 3.350373 4.661640 4.199371 2.705087 1.749085 8 H 2.989346 2.244920 1.092860 2.230045 3.071178 9 H 2.974955 2.229099 1.095301 2.222237 3.079790 10 Cl 2.840431 1.807548 2.838880 3.536470 4.771472 11 H 2.251215 1.088432 2.250411 2.933811 4.222332 12 H 1.095379 2.232772 2.976581 2.213525 3.089582 13 H 1.093017 2.248680 2.989744 2.219600 3.079145 6 7 8 9 10 6 H 0.000000 7 Cl 2.397310 0.000000 8 H 3.201989 4.704384 0.000000 9 H 3.223326 4.708286 1.782193 0.000000 10 Cl 5.415394 5.875881 2.845906 3.628789 0.000000 11 H 4.892358 5.367048 3.032057 2.454541 2.351729 12 H 4.089872 3.478368 3.911514 3.462049 3.634301 13 H 4.080212 3.454240 3.501595 3.910591 2.854485 11 12 13 11 H 0.000000 12 H 2.461280 0.000000 13 H 3.037607 1.780749 0.000000 Stoichiometry C5H6Cl2 Framework group C1[X(C5H6Cl2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.226824 -0.696417 0.645734 2 6 0 -1.527372 0.161568 0.643654 3 6 0 -0.737017 1.377862 0.074183 4 6 0 0.516270 0.508948 0.097072 5 6 0 1.771958 0.736254 -0.262782 6 1 0 2.125220 1.681576 -0.658357 7 17 0 3.023377 -0.479334 -0.137894 8 1 0 -1.066507 1.712432 -0.912652 9 1 0 -0.718225 2.235636 0.755032 10 17 0 -2.845269 -0.455682 -0.428436 11 1 0 -1.984892 0.318748 1.618669 12 1 0 0.085789 -1.011427 1.647182 13 1 0 -0.251310 -1.570980 -0.009420 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4139725 0.7077316 0.6673591 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 268 primitive gaussians, 125 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 393.1723200594 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 125 RedAO= T EigKep= 2.20D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/417782/Gau-29566.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999936 -0.011306 -0.000646 0.000669 Ang= -1.30 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. Keep R1 ints in memory in canonical form, NReq=32013069. 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) = -1114.49018446 A.U. after 11 cycles NFock= 11 Conv=0.33D-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 0.001563117 -0.002156222 0.002911749 2 6 0.001741616 0.001894409 -0.001875354 3 6 -0.002243090 -0.002015904 -0.001192662 4 6 -0.001749770 0.001709680 -0.000089565 5 6 0.000730191 -0.000630940 0.002276815 6 1 0.000359460 -0.000032937 -0.000606557 7 17 -0.000250478 0.000036340 -0.001342410 8 1 0.000316544 0.000563568 0.000067526 9 1 0.001105746 0.000187962 0.000829833 10 17 -0.000676494 0.000509813 0.000685204 11 1 0.000019615 -0.000852743 0.000015418 12 1 -0.000824296 0.000259201 -0.001231839 13 1 -0.000092161 0.000527773 -0.000448157 ------------------------------------------------------------------- Cartesian Forces: Max 0.002911749 RMS 0.001216717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001365498 RMS 0.000438046 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.52D-04 DEPred=-3.56D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 8.4853D-01 5.3901D-01 Trust test= 1.27D+00 RLast= 1.80D-01 DXMaxT set to 5.39D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00309 0.01268 0.02784 0.02969 0.02974 Eigenvalues --- 0.04314 0.05170 0.05221 0.05279 0.05732 Eigenvalues --- 0.06097 0.06222 0.07374 0.07529 0.08762 Eigenvalues --- 0.10612 0.15637 0.21984 0.23286 0.24779 Eigenvalues --- 0.25750 0.26066 0.26533 0.30529 0.30846 Eigenvalues --- 0.32074 0.32116 0.32127 0.32207 0.32479 Eigenvalues --- 0.33417 0.35081 0.60489 RFO step: Lambda=-1.85345540D-04 EMin= 3.09187032D-03 Quartic linear search produced a step of 0.45982. Iteration 1 RMS(Cart)= 0.03331804 RMS(Int)= 0.00048168 Iteration 2 RMS(Cart)= 0.00053917 RMS(Int)= 0.00008970 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94432 -0.00096 -0.00432 -0.00304 -0.00734 2.93697 R2 2.86972 -0.00083 -0.00049 -0.00288 -0.00337 2.86635 R3 2.06997 0.00063 0.00010 0.00177 0.00187 2.07184 R4 2.06550 0.00065 0.00063 0.00150 0.00213 2.06764 R5 2.94478 -0.00091 -0.00307 -0.00317 -0.00624 2.93854 R6 3.41577 0.00099 0.00092 0.00533 0.00626 3.42203 R7 2.05684 0.00069 -0.00256 0.00301 0.00045 2.05729 R8 2.88223 -0.00051 0.00014 -0.00124 -0.00112 2.88111 R9 2.06521 0.00061 0.00057 0.00134 0.00191 2.06712 R10 2.06982 0.00062 0.00002 0.00180 0.00182 2.07164 R11 2.50552 0.00036 -0.00390 0.00250 -0.00140 2.50412 R12 2.04833 0.00021 -0.00097 0.00057 -0.00041 2.04793 R13 3.30529 0.00137 0.00693 0.00372 0.01065 3.31595 A1 1.54167 -0.00006 0.00060 0.00097 0.00120 1.54288 A2 1.97992 0.00070 0.00326 0.00972 0.01298 1.99290 A3 2.00547 -0.00008 0.00249 -0.00181 0.00073 2.00620 A4 2.00306 0.00027 0.00708 0.00424 0.01127 2.01433 A5 2.01474 -0.00021 0.00403 -0.00792 -0.00377 2.01097 A6 1.90106 -0.00048 -0.01352 -0.00372 -0.01724 1.88382 A7 1.57774 0.00020 0.00108 -0.00043 0.00035 1.57809 A8 2.00573 0.00017 0.00220 0.00504 0.00727 2.01300 A9 2.01440 -0.00022 0.00164 -0.00529 -0.00356 2.01084 A10 2.00378 0.00014 0.00237 0.00438 0.00677 2.01055 A11 2.01290 -0.00024 0.00200 -0.00600 -0.00390 2.00900 A12 1.84850 -0.00002 -0.00740 0.00188 -0.00554 1.84296 A13 1.53740 -0.00018 -0.00003 0.00047 0.00007 1.53748 A14 1.99987 -0.00010 0.00277 -0.00303 -0.00022 1.99965 A15 1.97447 0.00068 0.00353 0.00859 0.01216 1.98663 A16 2.02161 -0.00016 0.00373 -0.00724 -0.00341 2.01820 A17 2.00725 0.00030 0.00593 0.00507 0.01099 2.01824 A18 1.90363 -0.00042 -0.01237 -0.00268 -0.01505 1.88858 A19 1.62635 0.00003 -0.00139 -0.00117 -0.00286 1.62349 A20 2.34280 0.00033 0.00229 0.00188 0.00431 2.34711 A21 2.31377 -0.00036 -0.00097 -0.00058 -0.00141 2.31236 A22 2.16184 0.00091 0.00531 0.00513 0.01044 2.17228 A23 2.14013 -0.00045 -0.00136 -0.00197 -0.00333 2.13680 A24 1.98121 -0.00046 -0.00394 -0.00317 -0.00711 1.97410 D1 0.00433 -0.00029 0.01291 0.01773 0.03067 0.03500 D2 2.05976 0.00001 0.01670 0.02373 0.04041 2.10017 D3 -2.06371 -0.00007 0.00963 0.02620 0.03585 -2.02785 D4 2.03537 0.00011 0.02156 0.02465 0.04624 2.08161 D5 -2.19238 0.00041 0.02535 0.03065 0.05598 -2.13639 D6 -0.03266 0.00033 0.01828 0.03312 0.05142 0.01876 D7 -2.04470 -0.00001 0.00760 0.02649 0.03414 -2.01057 D8 0.01073 0.00029 0.01138 0.03249 0.04388 0.05461 D9 2.17045 0.00021 0.00431 0.03496 0.03932 2.20977 D10 -0.00443 0.00030 -0.01324 -0.01814 -0.03132 -0.03574 D11 -3.12243 0.00017 -0.00955 -0.02416 -0.03366 3.12710 D12 -2.01402 -0.00051 -0.01840 -0.03026 -0.04865 -2.06266 D13 1.15116 -0.00063 -0.01471 -0.03627 -0.05099 1.10017 D14 2.03611 0.00014 -0.00932 -0.02133 -0.03066 2.00546 D15 -1.08189 0.00001 -0.00562 -0.02735 -0.03300 -1.11489 D16 -0.00431 0.00029 -0.01287 -0.01765 -0.03051 -0.03482 D17 2.04913 -0.00000 -0.00818 -0.02612 -0.03433 2.01479 D18 -2.03702 -0.00008 -0.01996 -0.02496 -0.04492 -2.08194 D19 -2.06145 -0.00004 -0.01649 -0.02423 -0.04068 -2.10214 D20 -0.00802 -0.00034 -0.01180 -0.03270 -0.04450 -0.05252 D21 2.18902 -0.00041 -0.02358 -0.03153 -0.05509 2.13393 D22 2.06504 0.00008 -0.00990 -0.02549 -0.03540 2.02964 D23 -2.16471 -0.00021 -0.00521 -0.03396 -0.03922 -2.20393 D24 0.03233 -0.00029 -0.01699 -0.03280 -0.04981 -0.01748 D25 0.00443 -0.00030 0.01325 0.01814 0.03130 0.03573 D26 3.12307 -0.00016 0.00970 0.02405 0.03369 -3.12642 D27 -2.02899 -0.00006 0.00941 0.02280 0.03220 -1.99678 D28 1.08966 0.00008 0.00586 0.02870 0.03459 1.12425 D29 2.00656 0.00043 0.01819 0.02887 0.04702 2.05359 D30 -1.15798 0.00057 0.01464 0.03478 0.04941 -1.10856 D31 3.12292 0.00014 -0.00140 0.00578 0.00439 3.12731 D32 -0.01988 0.00011 -0.00432 0.00584 0.00154 -0.01834 D33 0.01331 -0.00004 0.00359 -0.00239 0.00118 0.01449 D34 -3.12949 -0.00007 0.00068 -0.00233 -0.00167 -3.13116 Item Value Threshold Converged? Maximum Force 0.001365 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.099669 0.001800 NO RMS Displacement 0.033332 0.001200 NO Predicted change in Energy=-1.448144D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023800 0.040804 0.008167 2 6 0 0.000434 -0.018703 1.561031 3 6 0 1.554042 0.036088 1.597858 4 6 0 1.539207 0.040020 0.073318 5 6 0 2.507414 0.062043 -0.831140 6 1 0 3.565459 0.069766 -0.596787 7 17 0 2.183937 0.075766 -2.555735 8 1 0 1.966513 0.932777 2.069421 9 1 0 2.017120 -0.840685 2.065430 10 17 0 -0.839234 1.362784 2.376911 11 1 0 -0.440161 -0.919905 1.984010 12 1 0 -0.426524 -0.830643 -0.481541 13 1 0 -0.423709 0.939914 -0.425989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554179 0.000000 3 C 2.206531 1.555010 0.000000 4 C 1.516807 2.141159 1.524617 0.000000 5 C 2.621684 3.466115 2.609525 1.325125 0.000000 6 H 3.593071 4.168142 2.977146 2.134391 1.083716 7 Cl 3.352761 4.660941 4.201270 2.707189 1.754723 8 H 2.969599 2.242597 1.093872 2.228010 3.076362 9 H 2.997111 2.235418 1.096265 2.229922 3.073341 10 Cl 2.846648 1.810859 2.845139 3.565561 4.814932 11 H 2.245479 1.088669 2.244968 2.913777 4.192552 12 H 1.096370 2.239116 2.999627 2.220365 3.086600 13 H 1.094146 2.246574 2.970581 2.216338 3.086468 6 7 8 9 10 6 H 0.000000 7 Cl 2.397106 0.000000 8 H 3.226465 4.708907 0.000000 9 H 3.211491 4.714114 1.774189 0.000000 10 Cl 5.469561 5.926801 2.855113 3.620919 0.000000 11 H 4.866719 5.337277 3.038389 2.459905 2.350383 12 H 4.093891 3.455193 3.917101 3.529668 3.626596 13 H 4.086538 3.475973 3.455471 3.916037 2.864913 11 12 13 11 H 0.000000 12 H 2.467204 0.000000 13 H 3.044223 1.771431 0.000000 Stoichiometry C5H6Cl2 Framework group C1[X(C5H6Cl2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.226128 -0.722856 0.580968 2 6 0 -1.515422 0.143395 0.633919 3 6 0 -0.730734 1.365594 0.078446 4 6 0 0.524560 0.500404 0.090248 5 6 0 1.784539 0.746784 -0.237934 6 1 0 2.150639 1.704214 -0.589702 7 17 0 3.040097 -0.474617 -0.133986 8 1 0 -1.060203 1.708063 -0.906806 9 1 0 -0.718470 2.228438 0.754572 10 17 0 -2.880289 -0.434095 -0.406683 11 1 0 -1.941677 0.280350 1.626265 12 1 0 0.093852 -1.111986 1.554732 13 1 0 -0.261753 -1.560906 -0.121569 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5841289 0.6995804 0.6586705 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 268 primitive gaussians, 125 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 392.5463022911 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 125 RedAO= T EigKep= 2.19D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/417782/Gau-29566.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999943 -0.010588 -0.000860 0.000894 Ang= -1.22 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. Keep R1 ints in memory in canonical form, NReq=32013069. 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) = -1114.49039404 A.U. after 11 cycles NFock= 11 Conv=0.58D-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 -0.000862261 -0.002098759 -0.000645127 2 6 0.000054287 0.002234237 0.000021071 3 6 0.000552888 -0.002112030 0.000890156 4 6 -0.000976944 0.002046730 0.000940619 5 6 0.000482186 -0.000867901 -0.001200236 6 1 0.000140666 -0.000030610 0.000124810 7 17 -0.000017966 0.000018198 0.000514523 8 1 -0.000549948 0.000957516 -0.000709481 9 1 0.000171246 -0.000011164 -0.000029111 10 17 -0.000011176 -0.000141817 0.000011542 11 1 0.000287576 -0.000918409 -0.000300706 12 1 0.000097875 -0.000038018 -0.000177749 13 1 0.000631569 0.000962027 0.000559688 ------------------------------------------------------------------- Cartesian Forces: Max 0.002234237 RMS 0.000867429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000810280 RMS 0.000270208 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.10D-04 DEPred=-1.45D-04 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 9.0650D-01 6.8651D-01 Trust test= 1.45D+00 RLast= 2.29D-01 DXMaxT set to 6.87D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00124 0.01235 0.02762 0.02969 0.02975 Eigenvalues --- 0.04277 0.05210 0.05251 0.05410 0.05692 Eigenvalues --- 0.06113 0.06328 0.07491 0.08231 0.10365 Eigenvalues --- 0.10675 0.16321 0.21958 0.23378 0.25072 Eigenvalues --- 0.26021 0.26559 0.26731 0.30600 0.30925 Eigenvalues --- 0.32052 0.32116 0.32123 0.32135 0.32722 Eigenvalues --- 0.33536 0.34740 0.61897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-3.04869810D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.07476231 RMS(Int)= 0.00223580 Iteration 2 RMS(Cart)= 0.00260405 RMS(Int)= 0.00048522 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00048522 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93697 -0.00004 -0.01469 0.00519 -0.00945 2.92752 R2 2.86635 -0.00013 -0.00675 0.00315 -0.00363 2.86272 R3 2.07184 0.00007 0.00374 -0.00224 0.00150 2.07334 R4 2.06764 0.00031 0.00427 -0.00091 0.00336 2.07099 R5 2.93854 -0.00007 -0.01247 0.00469 -0.00776 2.93079 R6 3.42203 -0.00010 0.01251 -0.00718 0.00534 3.42736 R7 2.05729 0.00053 0.00090 -0.00044 0.00045 2.05774 R8 2.88111 -0.00010 -0.00224 0.00129 -0.00100 2.88011 R9 2.06712 0.00027 0.00382 -0.00090 0.00292 2.07004 R10 2.07164 0.00007 0.00364 -0.00225 0.00140 2.07304 R11 2.50412 0.00081 -0.00279 0.00071 -0.00208 2.50204 R12 2.04793 0.00016 -0.00081 0.00014 -0.00067 2.04726 R13 3.31595 -0.00050 0.02131 -0.00898 0.01232 3.32827 A1 1.54288 -0.00019 0.00241 -0.00360 -0.00305 1.53982 A2 1.99290 0.00031 0.02595 -0.00689 0.01935 2.01224 A3 2.00620 -0.00037 0.00146 -0.00546 -0.00364 2.00257 A4 2.01433 0.00009 0.02255 -0.00453 0.01815 2.03248 A5 2.01097 -0.00030 -0.00754 -0.00257 -0.00953 2.00144 A6 1.88382 0.00035 -0.03448 0.01770 -0.01691 1.86691 A7 1.57809 0.00017 0.00070 0.00184 0.00088 1.57896 A8 2.01300 0.00002 0.01454 -0.00341 0.01147 2.02447 A9 2.01084 -0.00025 -0.00713 -0.00166 -0.00833 2.00251 A10 2.01055 0.00004 0.01354 -0.00271 0.01111 2.02166 A11 2.00900 -0.00025 -0.00780 -0.00059 -0.00787 2.00113 A12 1.84296 0.00023 -0.01109 0.00535 -0.00596 1.83699 A13 1.53748 -0.00019 0.00015 -0.00279 -0.00449 1.53299 A14 1.99965 -0.00037 -0.00043 -0.00438 -0.00454 1.99511 A15 1.98663 0.00030 0.02433 -0.00599 0.01875 2.00538 A16 2.01820 -0.00033 -0.00682 -0.00419 -0.01052 2.00768 A17 2.01824 0.00013 0.02198 -0.00359 0.01865 2.03689 A18 1.88858 0.00035 -0.03010 0.01602 -0.01421 1.87437 A19 1.62349 0.00022 -0.00571 0.00384 -0.00356 1.61993 A20 2.34711 -0.00019 0.00863 -0.00448 0.00497 2.35208 A21 2.31236 -0.00003 -0.00281 0.00072 -0.00126 2.31110 A22 2.17228 -0.00000 0.02088 -0.00838 0.01250 2.18477 A23 2.13680 -0.00018 -0.00667 0.00162 -0.00505 2.13175 A24 1.97410 0.00019 -0.01423 0.00677 -0.00746 1.96664 D1 0.03500 -0.00023 0.06134 0.00986 0.07125 0.10625 D2 2.10017 -0.00009 0.08083 0.00688 0.08756 2.18774 D3 -2.02785 0.00003 0.07171 0.00997 0.08182 -1.94603 D4 2.08161 -0.00016 0.09248 0.00167 0.09413 2.17574 D5 -2.13639 -0.00002 0.11196 -0.00131 0.11044 -2.02595 D6 0.01876 0.00010 0.10284 0.00178 0.10470 0.12347 D7 -2.01057 0.00028 0.06827 0.01571 0.08420 -1.92637 D8 0.05461 0.00042 0.08776 0.01272 0.10051 0.15512 D9 2.20977 0.00054 0.07864 0.01582 0.09477 2.30454 D10 -0.03574 0.00024 -0.06263 -0.01012 -0.07251 -0.10825 D11 3.12710 0.00006 -0.06731 -0.01423 -0.08143 3.04566 D12 -2.06266 -0.00004 -0.09729 0.00041 -0.09666 -2.15932 D13 1.10017 -0.00021 -0.10197 -0.00370 -0.10559 0.99459 D14 2.00546 -0.00034 -0.06131 -0.01865 -0.08005 1.92541 D15 -1.11489 -0.00052 -0.06599 -0.02276 -0.08898 -1.20386 D16 -0.03482 0.00023 -0.06103 -0.00984 -0.07080 -0.10563 D17 2.01479 -0.00031 -0.06867 -0.01678 -0.08561 1.92918 D18 -2.08194 0.00012 -0.08985 -0.00338 -0.09314 -2.17509 D19 -2.10214 0.00011 -0.08137 -0.00624 -0.08741 -2.18955 D20 -0.05252 -0.00043 -0.08901 -0.01318 -0.10221 -0.15474 D21 2.13393 -0.00000 -0.11019 0.00022 -0.10974 2.02418 D22 2.02964 -0.00003 -0.07080 -0.01089 -0.08177 1.94786 D23 -2.20393 -0.00057 -0.07844 -0.01783 -0.09658 -2.30051 D24 -0.01748 -0.00014 -0.09962 -0.00443 -0.10411 -0.12159 D25 0.03573 -0.00024 0.06261 0.01012 0.07242 0.10815 D26 -3.12642 -0.00007 0.06738 0.01399 0.08114 -3.04529 D27 -1.99678 0.00035 0.06440 0.01735 0.08185 -1.91494 D28 1.12425 0.00051 0.06918 0.02122 0.09056 1.21481 D29 2.05359 0.00004 0.09405 0.00125 0.09506 2.14865 D30 -1.10856 0.00020 0.09883 0.00512 0.10377 -1.00479 D31 3.12731 0.00014 0.00878 0.00170 0.01055 3.13786 D32 -0.01834 0.00015 0.00308 0.00327 0.00643 -0.01192 D33 0.01449 -0.00009 0.00237 -0.00385 -0.00156 0.01293 D34 -3.13116 -0.00008 -0.00333 -0.00228 -0.00568 -3.13684 Item Value Threshold Converged? Maximum Force 0.000810 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.239500 0.001800 NO RMS Displacement 0.074831 0.001200 NO Predicted change in Energy=-1.836186D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027185 0.088377 0.009944 2 6 0 0.007340 -0.044605 1.553276 3 6 0 1.552793 0.077957 1.596426 4 6 0 1.540143 0.044927 0.072747 5 6 0 2.510022 0.008036 -0.827814 6 1 0 3.569564 -0.017350 -0.603316 7 17 0 2.181644 -0.016802 -2.557997 8 1 0 1.919012 1.011727 2.036765 9 1 0 2.067623 -0.747619 2.103173 10 17 0 -0.912343 1.236046 2.449691 11 1 0 -0.383843 -0.990759 1.924075 12 1 0 -0.462875 -0.726684 -0.537125 13 1 0 -0.387968 1.026775 -0.374893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549178 0.000000 3 C 2.201025 1.550905 0.000000 4 C 1.514884 2.132948 1.524089 0.000000 5 C 2.621597 3.454819 2.607319 1.324023 0.000000 6 H 3.596625 4.164261 2.985852 2.139974 1.083362 7 Cl 3.353666 4.650907 4.202816 2.708533 1.761245 8 H 2.922256 2.236981 1.095419 2.221622 3.092329 9 H 3.040375 2.245302 1.097004 2.242541 3.058989 10 Cl 2.855210 1.813683 2.854142 3.617087 4.895164 11 H 2.235481 1.088909 2.236083 2.863876 4.116423 12 H 1.097164 2.248580 3.043420 2.231459 3.076106 13 H 1.095921 2.240973 2.924536 2.209530 3.105047 6 7 8 9 10 6 H 0.000000 7 Cl 2.397311 0.000000 8 H 3.279229 4.715791 0.000000 9 H 3.180283 4.719491 1.766860 0.000000 10 Cl 5.565909 6.018249 2.870086 3.596554 0.000000 11 H 4.792145 5.255405 3.053816 2.469996 2.348243 12 H 4.094887 3.403136 3.914124 3.657189 3.602139 13 H 4.099321 3.529575 3.337436 3.913977 2.880458 11 12 13 11 H 0.000000 12 H 2.476588 0.000000 13 H 3.058711 1.762540 0.000000 Stoichiometry C5H6Cl2 Framework group C1[X(C5H6Cl2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.224919 -0.769263 0.435818 2 6 0 -1.489109 0.109488 0.607779 3 6 0 -0.720129 1.343632 0.068460 4 6 0 0.539242 0.485249 0.065506 5 6 0 1.808931 0.763259 -0.186760 6 1 0 2.193882 1.742066 -0.446420 7 17 0 3.068968 -0.465294 -0.116439 8 1 0 -1.050684 1.685009 -0.918524 9 1 0 -0.720926 2.215499 0.734241 10 17 0 -2.944351 -0.395354 -0.349744 11 1 0 -1.840729 0.206099 1.633817 12 1 0 0.107142 -1.294856 1.339840 13 1 0 -0.291274 -1.516986 -0.362650 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9651140 0.6859118 0.6435224 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 268 primitive gaussians, 125 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 391.6792729477 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 125 RedAO= T EigKep= 2.22D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/417782/Gau-29566.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999833 -0.018148 -0.001623 0.001569 Ang= -2.10 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. Keep R1 ints in memory in canonical form, NReq=32013069. 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) = -1114.49067764 A.U. after 11 cycles NFock= 11 Conv=0.98D-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 -0.003461608 -0.002387394 -0.004480005 2 6 -0.002066991 0.003380921 0.002424438 3 6 0.003394462 -0.002655684 0.002957997 4 6 -0.000006146 0.003240915 0.002165410 5 6 0.000184316 -0.001466712 -0.005341316 6 1 -0.000028518 -0.000025028 0.000947202 7 17 0.000368859 0.000084403 0.002501000 8 1 -0.001755941 0.001116738 -0.001645470 9 1 -0.000618423 -0.000306372 -0.000908588 10 17 0.000536027 -0.000534241 -0.000520885 11 1 0.000799009 -0.001091942 -0.000789144 12 1 0.001075471 -0.000470913 0.000769476 13 1 0.001579482 0.001115309 0.001919884 ------------------------------------------------------------------- Cartesian Forces: Max 0.005341316 RMS 0.002031138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002526940 RMS 0.000664556 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.84D-04 DEPred=-1.84D-04 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 5.02D-01 DXNew= 1.1546D+00 1.5069D+00 Trust test= 1.54D+00 RLast= 5.02D-01 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00045 0.01222 0.02743 0.02969 0.02975 Eigenvalues --- 0.04205 0.05171 0.05247 0.05339 0.05709 Eigenvalues --- 0.06121 0.06239 0.07482 0.08177 0.10719 Eigenvalues --- 0.11167 0.17070 0.22131 0.23523 0.25146 Eigenvalues --- 0.25965 0.26646 0.27426 0.30560 0.31083 Eigenvalues --- 0.31949 0.32116 0.32124 0.32134 0.32699 Eigenvalues --- 0.33544 0.40331 0.62855 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-4.49822388D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.26517 0.18654 -1.45171 Iteration 1 RMS(Cart)= 0.14356185 RMS(Int)= 0.00847518 Iteration 2 RMS(Cart)= 0.00963180 RMS(Int)= 0.00224063 Iteration 3 RMS(Cart)= 0.00002609 RMS(Int)= 0.00224047 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00224047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92752 0.00107 -0.02262 0.00738 -0.01502 2.91250 R2 2.86272 0.00067 -0.00950 0.00431 -0.00535 2.85737 R3 2.07334 -0.00051 0.00462 -0.00278 0.00183 2.07517 R4 2.07099 -0.00032 0.00734 -0.00197 0.00537 2.07636 R5 2.93079 0.00079 -0.01887 0.00609 -0.01262 2.91816 R6 3.42736 -0.00091 0.01583 -0.00820 0.00763 3.43500 R7 2.05774 0.00039 0.00123 -0.00047 0.00076 2.05850 R8 2.88011 0.00036 -0.00289 0.00158 -0.00152 2.87859 R9 2.07004 -0.00030 0.00647 -0.00176 0.00471 2.07475 R10 2.07304 -0.00048 0.00441 -0.00269 0.00172 2.07476 R11 2.50204 0.00171 -0.00466 0.00150 -0.00316 2.49888 R12 2.04726 0.00017 -0.00144 0.00045 -0.00099 2.04627 R13 3.32827 -0.00253 0.03106 -0.01208 0.01898 3.34725 A1 1.53982 -0.00012 -0.00212 -0.00346 -0.01407 1.52575 A2 2.01224 0.00007 0.04332 -0.00732 0.03793 2.05017 A3 2.00257 -0.00096 -0.00354 -0.00901 -0.01128 1.99129 A4 2.03248 -0.00011 0.03933 -0.00595 0.03477 2.06725 A5 2.00144 -0.00054 -0.01753 -0.00392 -0.01917 1.98227 A6 1.86691 0.00128 -0.04642 0.02295 -0.02414 1.84277 A7 1.57896 -0.00008 0.00162 0.00153 -0.00467 1.57429 A8 2.02447 0.00011 0.02507 -0.00268 0.02434 2.04881 A9 2.00251 -0.00038 -0.01571 -0.00349 -0.01734 1.98517 A10 2.02166 0.00015 0.02389 -0.00213 0.02349 2.04515 A11 2.00113 -0.00042 -0.01562 -0.00286 -0.01640 1.98473 A12 1.83699 0.00049 -0.01559 0.00783 -0.00883 1.82817 A13 1.53299 0.00007 -0.00557 -0.00209 -0.01604 1.51695 A14 1.99511 -0.00097 -0.00606 -0.00805 -0.01330 1.98180 A15 2.00538 0.00006 0.04138 -0.00588 0.03783 2.04321 A16 2.00768 -0.00064 -0.01826 -0.00557 -0.02196 1.98572 A17 2.03689 -0.00009 0.03955 -0.00482 0.03643 2.07332 A18 1.87437 0.00121 -0.03983 0.02035 -0.02013 1.85424 A19 1.61993 0.00021 -0.00866 0.00427 -0.01223 1.60770 A20 2.35208 -0.00061 0.01256 -0.00537 0.01088 2.36296 A21 2.31110 0.00040 -0.00364 0.00124 0.00131 2.31241 A22 2.18477 -0.00116 0.03097 -0.01198 0.01897 2.20374 A23 2.13175 0.00040 -0.01123 0.00357 -0.00768 2.12407 A24 1.96664 0.00075 -0.01977 0.00842 -0.01136 1.95528 D1 0.10625 -0.00043 0.13467 -0.00133 0.13328 0.23952 D2 2.18774 -0.00027 0.16945 -0.00367 0.16504 2.35278 D3 -1.94603 0.00018 0.15557 0.00197 0.15811 -1.78792 D4 2.17574 -0.00060 0.18622 -0.01147 0.17434 2.35009 D5 -2.02595 -0.00044 0.22100 -0.01381 0.20611 -1.81984 D6 0.12347 0.00000 0.20712 -0.00817 0.19918 0.32264 D7 -1.92637 0.00042 0.15608 0.00652 0.16340 -1.76297 D8 0.15512 0.00058 0.19086 0.00418 0.19516 0.35028 D9 2.30454 0.00102 0.17698 0.00982 0.18823 2.49277 D10 -0.10825 0.00042 -0.13720 0.00117 -0.13480 -0.24305 D11 3.04566 0.00010 -0.15189 -0.01069 -0.16212 2.88354 D12 -2.15932 0.00043 -0.19291 0.01272 -0.17889 -2.33821 D13 0.99459 0.00011 -0.20760 0.00086 -0.20621 0.78838 D14 1.92541 -0.00082 -0.14578 -0.01138 -0.15741 1.76799 D15 -1.20386 -0.00114 -0.16047 -0.02324 -0.18474 -1.38860 D16 -0.10563 0.00042 -0.13388 0.00123 -0.13220 -0.23783 D17 1.92918 -0.00044 -0.15816 -0.00747 -0.16619 1.76299 D18 -2.17509 0.00046 -0.18306 0.00893 -0.17352 -2.34860 D19 -2.18955 0.00029 -0.16965 0.00405 -0.16466 -2.35420 D20 -0.15474 -0.00056 -0.19393 -0.00465 -0.19865 -0.35339 D21 2.02418 0.00034 -0.21883 0.01175 -0.20597 1.81821 D22 1.94786 -0.00016 -0.15485 -0.00263 -0.15786 1.79001 D23 -2.30051 -0.00101 -0.17913 -0.01132 -0.19185 -2.49236 D24 -0.12159 -0.00011 -0.20403 0.00508 -0.19917 -0.32077 D25 0.10815 -0.00041 0.13707 -0.00113 0.13452 0.24268 D26 -3.04529 -0.00011 0.15156 0.01020 0.16066 -2.88463 D27 -1.91494 0.00076 0.15030 0.00996 0.16056 -1.75438 D28 1.21481 0.00106 0.16479 0.02129 0.18669 1.40150 D29 2.14865 -0.00032 0.18854 -0.00999 0.17732 2.32597 D30 -1.00479 -0.00002 0.20302 0.00134 0.20346 -0.80133 D31 3.13786 0.00025 0.01972 0.00749 0.02770 -3.11762 D32 -0.01192 0.00028 0.01036 0.00897 0.01983 0.00791 D33 0.01293 -0.00018 -0.00025 -0.00855 -0.00930 0.00364 D34 -3.13684 -0.00015 -0.00961 -0.00707 -0.01717 3.12917 Item Value Threshold Converged? Maximum Force 0.002527 0.000450 NO RMS Force 0.000665 0.000300 NO Maximum Displacement 0.504654 0.001800 NO RMS Displacement 0.144687 0.001200 NO Predicted change in Energy=-2.709952D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035303 0.179950 0.015550 2 6 0 0.025710 -0.091019 1.532740 3 6 0 1.548482 0.158464 1.592411 4 6 0 1.541356 0.058000 0.072463 5 6 0 2.507618 -0.095825 -0.817083 6 1 0 3.565305 -0.188434 -0.604334 7 17 0 2.167675 -0.196886 -2.552503 8 1 0 1.815345 1.154692 1.968874 9 1 0 2.150009 -0.558148 2.166912 10 17 0 -1.030372 0.968995 2.564813 11 1 0 -0.262181 -1.108404 1.794739 12 1 0 -0.521851 -0.515102 -0.626618 13 1 0 -0.314103 1.183743 -0.263013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541227 0.000000 3 C 2.185558 1.544226 0.000000 4 C 1.512054 2.109929 1.523282 0.000000 5 C 2.623294 3.417830 2.605814 1.322352 0.000000 6 H 3.602898 4.135856 3.002266 2.148290 1.082838 7 Cl 3.359154 4.613939 4.205947 2.710662 1.771288 8 H 2.816762 2.223691 1.097912 2.207755 3.131228 9 H 3.105661 2.265619 1.097916 2.266455 3.040699 10 Cl 2.873498 1.817721 2.872805 3.695336 5.008835 11 H 2.216724 1.089310 2.219097 2.753085 3.939380 12 H 1.098134 2.267708 3.108707 2.252551 3.064271 13 H 1.098764 2.228278 2.821882 2.196035 3.147443 6 7 8 9 10 6 H 0.000000 7 Cl 2.397667 0.000000 8 H 3.389358 4.732204 0.000000 9 H 3.133617 4.733255 1.756429 0.000000 10 Cl 5.701173 6.146031 2.913371 3.550396 0.000000 11 H 4.609939 5.062961 3.077018 2.501990 2.344934 12 H 4.100250 3.323228 3.871341 3.865812 3.556173 13 H 4.129065 3.647893 3.084917 3.874348 2.925022 11 12 13 11 H 0.000000 12 H 2.506473 0.000000 13 H 3.080743 1.749699 0.000000 Stoichiometry C5H6Cl2 Framework group C1[X(C5H6Cl2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225798 -0.810630 0.164207 2 6 0 -1.437921 0.064376 0.539044 3 6 0 -0.706794 1.315402 0.005169 4 6 0 0.560387 0.470078 -0.003147 5 6 0 1.841582 0.782028 -0.102358 6 1 0 2.252287 1.779109 -0.200795 7 17 0 3.107045 -0.456667 -0.061152 8 1 0 -1.039194 1.624507 -0.994518 9 1 0 -0.736990 2.216872 0.631156 10 17 0 -3.035995 -0.350922 -0.221086 11 1 0 -1.640228 0.098335 1.608864 12 1 0 0.119080 -1.542905 0.906318 13 1 0 -0.351527 -1.374431 -0.770461 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6033389 0.6679714 0.6233898 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 268 primitive gaussians, 125 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 390.5787277020 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 125 RedAO= T EigKep= 2.26D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/417782/Gau-29566.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999805 -0.019523 -0.002352 0.002034 Ang= -2.27 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. Keep R1 ints in memory in canonical form, NReq=32013069. 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) = -1114.49074341 A.U. after 12 cycles NFock= 12 Conv=0.53D-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 -0.007564275 -0.001395241 -0.010043181 2 6 -0.005381430 0.003676371 0.006318500 3 6 0.007310978 -0.002304947 0.006052215 4 6 0.001813614 0.005720182 0.003775377 5 6 -0.000572351 -0.002924908 -0.011261848 6 1 -0.000293689 0.000208562 0.002209495 7 17 0.001057255 0.000416151 0.005341080 8 1 -0.003491203 0.000964894 -0.003048801 9 1 -0.001993502 -0.001597500 -0.002455239 10 17 0.001755235 -0.000450847 -0.001728435 11 1 0.001623058 -0.001137774 -0.001566390 12 1 0.002700991 -0.002069549 0.002386273 13 1 0.003035320 0.000894606 0.004020953 ------------------------------------------------------------------- Cartesian Forces: Max 0.011261848 RMS 0.004081553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005459586 RMS 0.001418830 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.58D-05 DEPred=-2.71D-04 R= 2.43D-01 Trust test= 2.43D-01 RLast= 9.68D-01 DXMaxT set to 1.15D+00 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00107 0.01250 0.02707 0.02969 0.02976 Eigenvalues --- 0.04178 0.04965 0.05269 0.05285 0.05757 Eigenvalues --- 0.06084 0.06121 0.07510 0.08086 0.10815 Eigenvalues --- 0.11671 0.17330 0.22193 0.23595 0.25147 Eigenvalues --- 0.25713 0.26592 0.27455 0.30195 0.31042 Eigenvalues --- 0.31883 0.32116 0.32123 0.32135 0.32661 Eigenvalues --- 0.33543 0.42305 0.63395 RFO step: Lambda=-3.47138180D-04 EMin= 1.06566698D-03 Quartic linear search produced a step of -0.39327. Iteration 1 RMS(Cart)= 0.03570584 RMS(Int)= 0.00063103 Iteration 2 RMS(Cart)= 0.00060245 RMS(Int)= 0.00037716 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00037716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91250 0.00238 0.00591 -0.00027 0.00561 2.91811 R2 2.85737 0.00185 0.00210 0.00067 0.00281 2.86018 R3 2.07517 -0.00146 -0.00072 -0.00071 -0.00143 2.07374 R4 2.07636 -0.00117 -0.00211 0.00049 -0.00163 2.07474 R5 2.91816 0.00164 0.00496 -0.00098 0.00395 2.92212 R6 3.43500 -0.00226 -0.00300 -0.00205 -0.00506 3.42994 R7 2.05850 0.00026 -0.00030 0.00081 0.00051 2.05901 R8 2.87859 0.00089 0.00060 -0.00028 0.00035 2.87893 R9 2.07475 -0.00102 -0.00185 0.00058 -0.00127 2.07348 R10 2.07476 -0.00133 -0.00068 -0.00057 -0.00125 2.07351 R11 2.49888 0.00290 0.00124 0.00057 0.00181 2.50069 R12 2.04627 0.00013 0.00039 0.00035 0.00074 2.04701 R13 3.34725 -0.00546 -0.00746 -0.00215 -0.00961 3.33764 A1 1.52575 0.00009 0.00553 -0.00349 0.00349 1.52924 A2 2.05017 -0.00047 -0.01491 0.00622 -0.00906 2.04111 A3 1.99129 -0.00197 0.00444 -0.01039 -0.00612 1.98516 A4 2.06725 -0.00035 -0.01367 0.00534 -0.00865 2.05861 A5 1.98227 -0.00110 0.00754 -0.00973 -0.00251 1.97976 A6 1.84277 0.00294 0.00949 0.00862 0.01822 1.86099 A7 1.57429 -0.00037 0.00184 0.00059 0.00376 1.57805 A8 2.04881 0.00010 -0.00957 0.00422 -0.00568 2.04313 A9 1.98517 -0.00067 0.00682 -0.00817 -0.00164 1.98353 A10 2.04515 0.00023 -0.00924 0.00433 -0.00521 2.03994 A11 1.98473 -0.00077 0.00645 -0.00810 -0.00195 1.98278 A12 1.82817 0.00115 0.00347 0.00530 0.00893 1.83709 A13 1.51695 0.00065 0.00631 -0.00291 0.00483 1.52178 A14 1.98180 -0.00192 0.00523 -0.00996 -0.00479 1.97701 A15 2.04321 -0.00053 -0.01488 0.00699 -0.00831 2.03491 A16 1.98572 -0.00130 0.00864 -0.01098 -0.00259 1.98313 A17 2.07332 -0.00044 -0.01433 0.00587 -0.00877 2.06454 A18 1.85424 0.00273 0.00792 0.00771 0.01571 1.86995 A19 1.60770 0.00006 0.00481 0.00003 0.00616 1.61386 A20 2.36296 -0.00098 -0.00428 -0.00032 -0.00523 2.35774 A21 2.31241 0.00091 -0.00052 -0.00006 -0.00122 2.31120 A22 2.20374 -0.00305 -0.00746 -0.00254 -0.00999 2.19375 A23 2.12407 0.00152 0.00302 0.00113 0.00415 2.12822 A24 1.95528 0.00152 0.00447 0.00142 0.00589 1.96116 D1 0.23952 -0.00092 -0.05241 0.01172 -0.04073 0.19879 D2 2.35278 -0.00085 -0.06490 0.01848 -0.04633 2.30645 D3 -1.78792 0.00026 -0.06218 0.02225 -0.04005 -1.82797 D4 2.35009 -0.00140 -0.06856 0.01749 -0.05100 2.29909 D5 -1.81984 -0.00133 -0.08105 0.02425 -0.05660 -1.87645 D6 0.32264 -0.00022 -0.07833 0.02801 -0.05032 0.27233 D7 -1.76297 0.00056 -0.06426 0.02576 -0.03863 -1.80160 D8 0.35028 0.00064 -0.07675 0.03252 -0.04423 0.30605 D9 2.49277 0.00175 -0.07403 0.03628 -0.03795 2.45482 D10 -0.24305 0.00087 0.05301 -0.01184 0.04105 -0.20200 D11 2.88354 0.00022 0.06376 -0.03638 0.02737 2.91092 D12 -2.33821 0.00146 0.07035 -0.01840 0.05173 -2.28648 D13 0.78838 0.00081 0.08109 -0.04294 0.03805 0.82643 D14 1.76799 -0.00143 0.06191 -0.02641 0.03552 1.80352 D15 -1.38860 -0.00208 0.07265 -0.05095 0.02185 -1.36675 D16 -0.23783 0.00084 0.05199 -0.01171 0.04028 -0.19755 D17 1.76299 -0.00056 0.06536 -0.02651 0.03894 1.80193 D18 -2.34860 0.00111 0.06824 -0.01852 0.04963 -2.29897 D19 -2.35420 0.00088 0.06475 -0.01836 0.04628 -2.30792 D20 -0.35339 -0.00052 0.07812 -0.03316 0.04495 -0.30844 D21 1.81821 0.00114 0.08100 -0.02517 0.05564 1.87384 D22 1.79001 -0.00025 0.06208 -0.02230 0.03987 1.82988 D23 -2.49236 -0.00165 0.07545 -0.03710 0.03854 -2.45382 D24 -0.32077 0.00001 0.07833 -0.02911 0.04923 -0.27154 D25 0.24268 -0.00082 -0.05290 0.01188 -0.04089 0.20179 D26 -2.88463 -0.00017 -0.06318 0.03526 -0.02775 -2.91238 D27 -1.75438 0.00118 -0.06314 0.02574 -0.03746 -1.79184 D28 1.40150 0.00183 -0.07342 0.04912 -0.02432 1.37718 D29 2.32597 -0.00116 -0.06974 0.01975 -0.04983 2.27615 D30 -0.80133 -0.00051 -0.08001 0.04312 -0.03669 -0.83802 D31 -3.11762 0.00043 -0.01089 0.01803 0.00702 -3.11060 D32 0.00791 0.00059 -0.00780 0.01848 0.01057 0.01848 D33 0.00364 -0.00047 0.00366 -0.01523 -0.01146 -0.00782 D34 3.12917 -0.00031 0.00675 -0.01478 -0.00791 3.12126 Item Value Threshold Converged? Maximum Force 0.005460 0.000450 NO RMS Force 0.001419 0.000300 NO Maximum Displacement 0.133841 0.001800 NO RMS Displacement 0.035668 0.001200 NO Predicted change in Energy=-3.045429D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031249 0.156861 0.012519 2 6 0 0.020490 -0.077708 1.538757 3 6 0 1.550765 0.137478 1.593970 4 6 0 1.540696 0.063054 0.072356 5 6 0 2.507566 -0.069890 -0.821310 6 1 0 3.565213 -0.149084 -0.601083 7 17 0 2.173486 -0.155653 -2.553505 8 1 0 1.836285 1.122446 1.984159 9 1 0 2.132296 -0.610549 2.147363 10 17 0 -1.001969 1.039821 2.538807 11 1 0 -0.289395 -1.082494 1.824340 12 1 0 -0.505306 -0.573214 -0.606618 13 1 0 -0.333080 1.148959 -0.284803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544196 0.000000 3 C 2.193238 1.546317 0.000000 4 C 1.513543 2.116878 1.523466 0.000000 5 C 2.622753 3.428633 2.606155 1.323310 0.000000 6 H 3.599863 4.141144 2.993054 2.144106 1.083231 7 Cl 3.357280 4.624725 4.204195 2.709872 1.766201 8 H 2.842159 2.221680 1.097237 2.205601 3.121368 9 H 3.092067 2.261425 1.097254 2.260395 3.040750 10 Cl 2.868674 1.815046 2.867646 3.674589 4.983842 11 H 2.218448 1.089579 2.219819 2.780461 3.980932 12 H 1.097375 2.263763 3.094366 2.247658 3.062160 13 H 1.097904 2.226004 2.846358 2.194946 3.137308 6 7 8 9 10 6 H 0.000000 7 Cl 2.397686 0.000000 8 H 3.359979 4.726271 0.000000 9 H 3.133713 4.723006 1.765653 0.000000 10 Cl 5.668471 6.119177 2.893120 3.563786 0.000000 11 H 4.648864 5.107871 3.066890 2.488305 2.349988 12 H 4.092559 3.337762 3.882065 3.813496 3.569630 13 H 4.120879 3.623796 3.139273 3.884505 2.903807 11 12 13 11 H 0.000000 12 H 2.493099 0.000000 13 H 3.070793 1.760427 0.000000 Stoichiometry C5H6Cl2 Framework group C1[X(C5H6Cl2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225122 -0.807842 0.231635 2 6 0 -1.450979 0.072856 0.557498 3 6 0 -0.708900 1.321599 0.027352 4 6 0 0.554248 0.470121 0.007574 5 6 0 1.835092 0.776061 -0.122767 6 1 0 2.236293 1.773455 -0.255556 7 17 0 3.099491 -0.456244 -0.076029 8 1 0 -1.044002 1.634386 -0.969543 9 1 0 -0.725843 2.212000 0.668341 10 17 0 -3.016299 -0.357703 -0.254158 11 1 0 -1.683437 0.122165 1.620849 12 1 0 0.120606 -1.489819 1.018789 13 1 0 -0.343907 -1.411856 -0.677458 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4746232 0.6717451 0.6276380 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 268 primitive gaussians, 125 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 390.8965969922 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 125 RedAO= T EigKep= 2.24D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/417782/Gau-29566.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999994 0.003451 0.000445 -0.000399 Ang= 0.40 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. Keep R1 ints in memory in canonical form, NReq=32013069. 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) = -1114.49115305 A.U. after 11 cycles NFock= 11 Conv=0.32D-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 -0.004975275 0.000176909 -0.006930314 2 6 -0.004020413 0.001523995 0.004590425 3 6 0.005213884 -0.000433647 0.004018034 4 6 0.001184396 0.002598959 0.002598991 5 6 -0.000224662 -0.002123791 -0.008171071 6 1 -0.000250928 0.000191121 0.001532092 7 17 0.000731680 0.000297670 0.003908833 8 1 -0.002259105 0.000523770 -0.001889018 9 1 -0.001431951 -0.000738353 -0.001740354 10 17 0.001317478 -0.000730228 -0.001285454 11 1 0.000861387 -0.000709513 -0.000851709 12 1 0.001972324 -0.001057757 0.001669391 13 1 0.001881186 0.000480863 0.002550153 ------------------------------------------------------------------- Cartesian Forces: Max 0.008171071 RMS 0.002768924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003986358 RMS 0.000980944 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -4.10D-04 DEPred=-3.05D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 1.9418D+00 7.0652D-01 Trust test= 1.35D+00 RLast= 2.36D-01 DXMaxT set to 1.15D+00 ITU= 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00171 0.01171 0.02729 0.02967 0.02971 Eigenvalues --- 0.04446 0.04996 0.05172 0.05289 0.05630 Eigenvalues --- 0.06097 0.06165 0.07340 0.07549 0.08208 Eigenvalues --- 0.10829 0.15739 0.21874 0.23278 0.24976 Eigenvalues --- 0.25739 0.26259 0.26626 0.30249 0.30796 Eigenvalues --- 0.31824 0.32102 0.32118 0.32128 0.32662 Eigenvalues --- 0.32880 0.33662 0.60727 RFO step: Lambda=-3.83822204D-04 EMin= 1.70939677D-03 Quartic linear search produced a step of 0.81035. Iteration 1 RMS(Cart)= 0.01335826 RMS(Int)= 0.00016292 Iteration 2 RMS(Cart)= 0.00015096 RMS(Int)= 0.00009533 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91811 0.00206 0.00455 0.00457 0.00909 2.92720 R2 2.86018 0.00131 0.00228 0.00227 0.00459 2.86478 R3 2.07374 -0.00120 -0.00116 -0.00316 -0.00432 2.06942 R4 2.07474 -0.00088 -0.00132 -0.00103 -0.00235 2.07239 R5 2.92212 0.00160 0.00320 0.00315 0.00632 2.92844 R6 3.42994 -0.00190 -0.00410 -0.00669 -0.01079 3.41915 R7 2.05901 0.00019 0.00041 0.00064 0.00106 2.06006 R8 2.87893 0.00075 0.00028 0.00070 0.00100 2.87993 R9 2.07348 -0.00079 -0.00103 -0.00078 -0.00181 2.07167 R10 2.07351 -0.00113 -0.00101 -0.00294 -0.00395 2.06956 R11 2.50069 0.00220 0.00147 0.00184 0.00330 2.50400 R12 2.04701 0.00005 0.00060 0.00010 0.00071 2.04772 R13 3.33764 -0.00399 -0.00779 -0.00674 -0.01453 3.32310 A1 1.52924 0.00010 0.00283 -0.00525 -0.00277 1.52648 A2 2.04111 -0.00047 -0.00734 0.00171 -0.00556 2.03555 A3 1.98516 -0.00106 -0.00496 -0.00926 -0.01423 1.97094 A4 2.05861 -0.00045 -0.00701 -0.00093 -0.00791 2.05070 A5 1.97976 -0.00051 -0.00204 -0.00562 -0.00766 1.97209 A6 1.86099 0.00186 0.01476 0.01449 0.02927 1.89026 A7 1.57805 -0.00051 0.00305 -0.00346 -0.00075 1.57730 A8 2.04313 0.00007 -0.00460 0.00235 -0.00214 2.04099 A9 1.98353 -0.00019 -0.00133 -0.00477 -0.00604 1.97750 A10 2.03994 0.00014 -0.00422 0.00231 -0.00182 2.03813 A11 1.98278 -0.00024 -0.00158 -0.00454 -0.00604 1.97674 A12 1.83709 0.00055 0.00723 0.00619 0.01337 1.85047 A13 1.52178 0.00044 0.00391 -0.00422 -0.00065 1.52113 A14 1.97701 -0.00104 -0.00388 -0.00916 -0.01299 1.96402 A15 2.03491 -0.00053 -0.00673 0.00245 -0.00423 2.03068 A16 1.98313 -0.00063 -0.00210 -0.00708 -0.00916 1.97397 A17 2.06454 -0.00045 -0.00711 0.00114 -0.00588 2.05867 A18 1.86995 0.00172 0.01273 0.01242 0.02515 1.89509 A19 1.61386 0.00003 0.00499 -0.00191 0.00269 1.61655 A20 2.35774 -0.00075 -0.00424 -0.00054 -0.00485 2.35289 A21 2.31120 0.00071 -0.00099 0.00189 0.00081 2.31201 A22 2.19375 -0.00210 -0.00810 -0.00733 -0.01544 2.17831 A23 2.12822 0.00100 0.00336 0.00332 0.00667 2.13488 A24 1.96116 0.00110 0.00477 0.00408 0.00883 1.96999 D1 0.19879 -0.00021 -0.03300 0.03626 0.00328 0.20207 D2 2.30645 -0.00032 -0.03754 0.03761 0.00005 2.30649 D3 -1.82797 0.00035 -0.03245 0.04409 0.01168 -1.81629 D4 2.29909 -0.00078 -0.04133 0.03265 -0.00868 2.29041 D5 -1.87645 -0.00090 -0.04587 0.03400 -0.01190 -1.88835 D6 0.27233 -0.00023 -0.04077 0.04048 -0.00027 0.27205 D7 -1.80160 0.00047 -0.03130 0.04635 0.01505 -1.78655 D8 0.30605 0.00036 -0.03584 0.04770 0.01182 0.31787 D9 2.45482 0.00103 -0.03075 0.05418 0.02345 2.47828 D10 -0.20200 0.00015 0.03326 -0.03703 -0.00373 -0.20574 D11 2.91092 -0.00009 0.02218 -0.05744 -0.03517 2.87575 D12 -2.28648 0.00075 0.04192 -0.03569 0.00622 -2.28026 D13 0.82643 0.00050 0.03084 -0.05611 -0.02521 0.80122 D14 1.80352 -0.00105 0.02878 -0.05050 -0.02173 1.78178 D15 -1.36675 -0.00129 0.01770 -0.07091 -0.05317 -1.41992 D16 -0.19755 0.00017 0.03264 -0.03614 -0.00349 -0.20104 D17 1.80193 -0.00047 0.03156 -0.04712 -0.01556 1.78637 D18 -2.29897 0.00057 0.04022 -0.03570 0.00455 -2.29442 D19 -2.30792 0.00035 0.03750 -0.03753 0.00001 -2.30791 D20 -0.30844 -0.00029 0.03642 -0.04851 -0.01206 -0.32050 D21 1.87384 0.00074 0.04509 -0.03709 0.00805 1.88189 D22 1.82988 -0.00034 0.03231 -0.04417 -0.01189 1.81799 D23 -2.45382 -0.00098 0.03123 -0.05515 -0.02396 -2.47778 D24 -0.27154 0.00006 0.03989 -0.04373 -0.00385 -0.27539 D25 0.20179 -0.00012 -0.03313 0.03708 0.00391 0.20570 D26 -2.91238 0.00015 -0.02249 0.05667 0.03429 -2.87809 D27 -1.79184 0.00091 -0.03035 0.05011 0.01971 -1.77212 D28 1.37718 0.00118 -0.01971 0.06970 0.05009 1.42727 D29 2.27615 -0.00059 -0.04038 0.03772 -0.00275 2.27340 D30 -0.83802 -0.00031 -0.02973 0.05731 0.02763 -0.81039 D31 -3.11060 0.00011 0.00569 0.01129 0.01695 -3.09365 D32 0.01848 0.00032 0.00857 0.01978 0.02832 0.04680 D33 -0.00782 -0.00024 -0.00928 -0.01642 -0.02568 -0.03350 D34 3.12126 -0.00004 -0.00641 -0.00793 -0.01431 3.10696 Item Value Threshold Converged? Maximum Force 0.003986 0.000450 NO RMS Force 0.000981 0.000300 NO Maximum Displacement 0.040993 0.001800 NO RMS Displacement 0.013385 0.001200 NO Predicted change in Energy=-3.192978D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028342 0.166572 0.010090 2 6 0 0.020451 -0.080323 1.539273 3 6 0 1.552644 0.145208 1.593801 4 6 0 1.540401 0.076593 0.071400 5 6 0 2.503699 -0.079983 -0.824882 6 1 0 3.558299 -0.165421 -0.590964 7 17 0 2.176638 -0.172138 -2.550251 8 1 0 1.817804 1.137314 1.977523 9 1 0 2.135549 -0.606243 2.136874 10 17 0 -1.002299 1.024544 2.542740 11 1 0 -0.275433 -1.093753 1.810953 12 1 0 -0.497223 -0.568517 -0.608495 13 1 0 -0.330575 1.166174 -0.263110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549005 0.000000 3 C 2.198202 1.549662 0.000000 4 C 1.515974 2.118848 1.523995 0.000000 5 C 2.623997 3.428665 2.608687 1.325059 0.000000 6 H 3.596121 4.130559 2.982003 2.137571 1.083605 7 Cl 3.359353 4.624044 4.202767 2.709192 1.758511 8 H 2.831132 2.214764 1.096279 2.198951 3.131412 9 H 3.092050 2.259947 1.095164 2.255360 3.030592 10 Cl 2.865773 1.809336 2.863817 3.670348 4.985266 11 H 2.218965 1.090138 2.219019 2.773627 3.962188 12 H 1.095090 2.262570 3.092162 2.242841 3.048117 13 H 1.096661 2.219359 2.834961 2.190807 3.146681 6 7 8 9 10 6 H 0.000000 7 Cl 2.397465 0.000000 8 H 3.365051 4.726962 0.000000 9 H 3.107997 4.707365 1.779423 0.000000 10 Cl 5.659962 6.121785 2.878397 3.559534 0.000000 11 H 4.618280 5.087449 3.063830 2.481275 2.356062 12 H 4.075543 3.328223 3.867390 3.803940 3.566964 13 H 4.123588 3.648043 3.104321 3.870808 2.888610 11 12 13 11 H 0.000000 12 H 2.485717 0.000000 13 H 3.067907 1.776574 0.000000 Stoichiometry C5H6Cl2 Framework group C1[X(C5H6Cl2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.226688 -0.815890 0.211966 2 6 0 -1.450752 0.068937 0.555719 3 6 0 -0.708710 1.320399 0.022176 4 6 0 0.552575 0.465558 -0.008987 5 6 0 1.837703 0.770592 -0.114720 6 1 0 2.227332 1.774659 -0.234044 7 17 0 3.100878 -0.452051 -0.071192 8 1 0 -1.051233 1.618204 -0.975730 9 1 0 -0.715007 2.202655 0.670998 10 17 0 -3.017637 -0.352628 -0.244811 11 1 0 -1.661958 0.116621 1.624138 12 1 0 0.125639 -1.492853 0.997337 13 1 0 -0.364619 -1.397332 -0.707580 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5372693 0.6715192 0.6275216 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 268 primitive gaussians, 125 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 391.1303328240 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 125 RedAO= T EigKep= 2.23D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/417782/Gau-29566.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001223 -0.000191 0.000085 Ang= -0.14 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. Keep R1 ints in memory in canonical form, NReq=32013069. 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) = -1114.49156763 A.U. after 10 cycles NFock= 10 Conv=0.98D-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 -0.001262715 0.000442118 -0.002175379 2 6 -0.001376661 0.000321033 0.001464011 3 6 0.001799796 0.000104891 0.000990110 4 6 0.000359478 0.000719319 0.000927853 5 6 -0.000267572 -0.000856628 -0.003034307 6 1 -0.000058217 0.000004192 0.000563795 7 17 0.000273152 0.000041837 0.001644419 8 1 -0.000691696 -0.000037229 -0.000465069 9 1 -0.000139593 -0.000000326 -0.000290376 10 17 0.000301730 -0.000495405 -0.000279217 11 1 0.000227909 -0.000043337 -0.000265027 12 1 0.000418674 -0.000123295 0.000195817 13 1 0.000415717 -0.000077170 0.000723371 ------------------------------------------------------------------- Cartesian Forces: Max 0.003034307 RMS 0.000902779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001666291 RMS 0.000343133 Search for a local minimum. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -4.15D-04 DEPred=-3.19D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 1.9418D+00 4.0104D-01 Trust test= 1.30D+00 RLast= 1.34D-01 DXMaxT set to 1.15D+00 ITU= 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00173 0.01120 0.02757 0.02969 0.02986 Eigenvalues --- 0.04395 0.04954 0.05004 0.05280 0.05485 Eigenvalues --- 0.06058 0.06199 0.07449 0.07633 0.08116 Eigenvalues --- 0.10800 0.15335 0.21707 0.23332 0.24662 Eigenvalues --- 0.25507 0.25938 0.26649 0.30148 0.30638 Eigenvalues --- 0.31738 0.32069 0.32118 0.32133 0.32205 Eigenvalues --- 0.32680 0.33599 0.60547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-2.94973543D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.83745 -1.83745 Iteration 1 RMS(Cart)= 0.05285344 RMS(Int)= 0.00111382 Iteration 2 RMS(Cart)= 0.00138559 RMS(Int)= 0.00017433 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00017433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92720 0.00093 0.01670 -0.01395 0.00264 2.92984 R2 2.86478 0.00042 0.00844 -0.00619 0.00236 2.86714 R3 2.06942 -0.00023 -0.00793 0.00596 -0.00197 2.06745 R4 2.07239 -0.00039 -0.00432 0.00369 -0.00063 2.07176 R5 2.92844 0.00088 0.01161 -0.01012 0.00140 2.92984 R6 3.41915 -0.00063 -0.01983 0.01409 -0.00574 3.41341 R7 2.06006 -0.00009 0.00194 -0.00165 0.00029 2.06035 R8 2.87993 0.00024 0.00184 -0.00169 0.00024 2.88017 R9 2.07167 -0.00036 -0.00333 0.00297 -0.00036 2.07131 R10 2.06956 -0.00022 -0.00726 0.00556 -0.00170 2.06786 R11 2.50400 0.00062 0.00607 -0.00495 0.00112 2.50512 R12 2.04772 0.00006 0.00130 -0.00084 0.00046 2.04818 R13 3.32310 -0.00167 -0.02670 0.01971 -0.00699 3.31611 A1 1.52648 -0.00012 -0.00508 -0.00249 -0.00790 1.51858 A2 2.03555 -0.00004 -0.01022 0.01932 0.00914 2.04470 A3 1.97094 -0.00020 -0.02614 0.00976 -0.01658 1.95435 A4 2.05070 -0.00015 -0.01453 0.02035 0.00584 2.05654 A5 1.97209 0.00004 -0.01408 0.00281 -0.01160 1.96050 A6 1.89026 0.00035 0.05379 -0.03921 0.01472 1.90498 A7 1.57730 -0.00014 -0.00138 0.00016 -0.00160 1.57570 A8 2.04099 0.00009 -0.00394 0.01154 0.00769 2.04868 A9 1.97750 -0.00004 -0.01109 -0.00100 -0.01212 1.96538 A10 2.03813 0.00011 -0.00334 0.01080 0.00756 2.04569 A11 1.97674 -0.00004 -0.01110 -0.00029 -0.01145 1.96529 A12 1.85047 0.00001 0.02458 -0.01753 0.00708 1.85754 A13 1.52113 -0.00004 -0.00119 -0.00523 -0.00676 1.51437 A14 1.96402 -0.00021 -0.02387 0.00771 -0.01624 1.94778 A15 2.03068 -0.00005 -0.00777 0.01847 0.01068 2.04136 A16 1.97397 -0.00000 -0.01683 0.00274 -0.01433 1.95965 A17 2.05867 -0.00012 -0.01080 0.01897 0.00822 2.06689 A18 1.89509 0.00031 0.04620 -0.03380 0.01253 1.90762 A19 1.61655 0.00026 0.00495 -0.00557 -0.00116 1.61539 A20 2.35289 -0.00041 -0.00891 0.00765 -0.00186 2.35103 A21 2.31201 0.00014 0.00149 -0.00130 -0.00049 2.31151 A22 2.17831 -0.00073 -0.02837 0.02086 -0.00754 2.17076 A23 2.13488 0.00031 0.01225 -0.00871 0.00351 2.13839 A24 1.96999 0.00042 0.01623 -0.01217 0.00403 1.97403 D1 0.20207 0.00005 0.00602 0.03200 0.03807 0.24014 D2 2.30649 0.00012 0.00008 0.04821 0.04834 2.35484 D3 -1.81629 0.00018 0.02146 0.03246 0.05397 -1.76232 D4 2.29041 -0.00019 -0.01594 0.05842 0.04251 2.33292 D5 -1.88835 -0.00012 -0.02187 0.07463 0.05278 -1.83557 D6 0.27205 -0.00006 -0.00050 0.05888 0.05841 0.33046 D7 -1.78655 0.00009 0.02765 0.02866 0.05620 -1.73036 D8 0.31787 0.00016 0.02172 0.04487 0.06647 0.38434 D9 2.47828 0.00021 0.04310 0.02912 0.07209 2.55037 D10 -0.20574 -0.00010 -0.00686 -0.03195 -0.03888 -0.24461 D11 2.87575 -0.00016 -0.06462 -0.01863 -0.08315 2.79260 D12 -2.28026 0.00004 0.01143 -0.05759 -0.04628 -2.32654 D13 0.80122 -0.00002 -0.04633 -0.04428 -0.09055 0.71067 D14 1.78178 -0.00037 -0.03994 -0.02197 -0.06186 1.71992 D15 -1.41992 -0.00043 -0.09769 -0.00865 -0.10614 -1.52606 D16 -0.20104 -0.00007 -0.00642 -0.03154 -0.03805 -0.23909 D17 1.78637 -0.00011 -0.02860 -0.02982 -0.05833 1.72804 D18 -2.29442 0.00010 0.00836 -0.05452 -0.04619 -2.34061 D19 -2.30791 -0.00012 0.00002 -0.04836 -0.04841 -2.35633 D20 -0.32050 -0.00017 -0.02216 -0.04664 -0.06869 -0.38919 D21 1.88189 0.00004 0.01479 -0.07134 -0.05655 1.82534 D22 1.81799 -0.00018 -0.02184 -0.03264 -0.05455 1.76345 D23 -2.47778 -0.00023 -0.04402 -0.03091 -0.07482 -2.55260 D24 -0.27539 -0.00002 -0.00707 -0.05562 -0.06268 -0.33807 D25 0.20570 0.00011 0.00718 0.03170 0.03897 0.24467 D26 -2.87809 0.00019 0.06301 0.01839 0.08168 -2.79641 D27 -1.77212 0.00035 0.03622 0.02522 0.06127 -1.71085 D28 1.42727 0.00044 0.09204 0.01191 0.10398 1.53126 D29 2.27340 0.00000 -0.00505 0.05442 0.04932 2.32272 D30 -0.81039 0.00009 0.05078 0.04110 0.09203 -0.71835 D31 -3.09365 0.00008 0.03115 0.00155 0.03264 -3.06101 D32 0.04680 -0.00002 0.05204 -0.02179 0.03019 0.07699 D33 -0.03350 -0.00001 -0.04718 0.01968 -0.02744 -0.06093 D34 3.10696 -0.00011 -0.02629 -0.00366 -0.02989 3.07707 Item Value Threshold Converged? Maximum Force 0.001666 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.185711 0.001800 NO RMS Displacement 0.052949 0.001200 NO Predicted change in Energy=-1.655833D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028778 0.203186 0.009372 2 6 0 0.028095 -0.094370 1.530953 3 6 0 1.553587 0.175584 1.592179 4 6 0 1.541108 0.097626 0.070104 5 6 0 2.497596 -0.115929 -0.822578 6 1 0 3.547482 -0.230559 -0.579000 7 17 0 2.171355 -0.246607 -2.541836 8 1 0 1.770121 1.187065 1.954710 9 1 0 2.163147 -0.545186 2.145665 10 17 0 -1.033887 0.926270 2.576516 11 1 0 -0.223289 -1.131328 1.755126 12 1 0 -0.506686 -0.498668 -0.636859 13 1 0 -0.309112 1.222943 -0.209399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550403 0.000000 3 C 2.197972 1.550403 0.000000 4 C 1.517225 2.111907 1.524122 0.000000 5 C 2.624698 3.411453 2.609058 1.325653 0.000000 6 H 3.593827 4.105671 2.975666 2.134146 1.083850 7 Cl 3.361788 4.604819 4.201187 2.708863 1.754810 8 H 2.790095 2.203701 1.096088 2.188850 3.152831 9 H 3.111164 2.267059 1.094266 2.260109 3.017712 10 Cl 2.870946 1.806298 2.868357 3.687729 5.011126 11 H 2.211815 1.090289 2.211755 2.731799 3.883145 12 H 1.094046 2.269110 3.109334 2.246959 3.034254 13 H 1.096328 2.208584 2.795048 2.183524 3.169571 6 7 8 9 10 6 H 0.000000 7 Cl 2.397229 0.000000 8 H 3.404168 4.736595 0.000000 9 H 3.072324 4.697008 1.786513 0.000000 10 Cl 5.681943 6.151971 2.883941 3.545680 0.000000 11 H 4.525290 4.998094 3.064060 2.488204 2.359122 12 H 4.063436 3.296116 3.839503 3.856503 3.554457 13 H 4.137946 3.708445 3.001311 3.845084 2.893895 11 12 13 11 H 0.000000 12 H 2.490415 0.000000 13 H 3.067461 1.784854 0.000000 Stoichiometry C5H6Cl2 Framework group C1[X(C5H6Cl2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.227774 -0.827988 0.110497 2 6 0 -1.432527 0.053548 0.529084 3 6 0 -0.704799 1.314545 -0.003878 4 6 0 0.556650 0.460511 -0.052042 5 6 0 1.845282 0.769468 -0.088524 6 1 0 2.230746 1.780934 -0.144046 7 17 0 3.108783 -0.447515 -0.045197 8 1 0 -1.057558 1.591509 -1.004009 9 1 0 -0.710318 2.199654 0.639527 10 17 0 -3.040442 -0.339575 -0.193948 11 1 0 -1.578053 0.078876 1.609320 12 1 0 0.134409 -1.557820 0.840639 13 1 0 -0.402016 -1.333114 -0.846802 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7426122 0.6677564 0.6233028 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 268 primitive gaussians, 125 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 391.1037053591 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 125 RedAO= T EigKep= 2.18D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/417782/Gau-29566.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999985 -0.005448 -0.000830 0.000529 Ang= -0.63 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. Keep R1 ints in memory in canonical form, NReq=32013069. 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) = -1114.49177188 A.U. after 11 cycles NFock= 11 Conv=0.73D-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 0.000605176 0.001327659 0.000188100 2 6 -0.000195469 -0.001333714 0.000118720 3 6 -0.000039821 0.001266287 -0.000606508 4 6 -0.000150319 -0.000694939 0.000309261 5 6 -0.000072722 -0.000571254 -0.000759071 6 1 -0.000007206 0.000101909 0.000093402 7 17 0.000106989 0.000092786 0.000449676 8 1 0.000239529 -0.000224433 0.000385873 9 1 0.000049012 0.000210208 0.000026298 10 17 0.000077556 -0.000225791 -0.000051982 11 1 -0.000253366 0.000119106 0.000225842 12 1 -0.000000518 0.000177694 -0.000060957 13 1 -0.000358841 -0.000245518 -0.000318653 ------------------------------------------------------------------- Cartesian Forces: Max 0.001333714 RMS 0.000467881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000467383 RMS 0.000203384 Search for a local minimum. Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -2.04D-04 DEPred=-1.66D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.61D-01 DXNew= 1.9418D+00 1.0844D+00 Trust test= 1.23D+00 RLast= 3.61D-01 DXMaxT set to 1.15D+00 ITU= 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00122 0.01148 0.02765 0.02966 0.02990 Eigenvalues --- 0.04114 0.04882 0.05031 0.05281 0.05432 Eigenvalues --- 0.06020 0.06195 0.07652 0.07999 0.10122 Eigenvalues --- 0.10834 0.15204 0.21590 0.23322 0.24262 Eigenvalues --- 0.25170 0.25828 0.26629 0.30095 0.30692 Eigenvalues --- 0.31650 0.32011 0.32117 0.32131 0.32198 Eigenvalues --- 0.32702 0.33595 0.60487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-9.08800777D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.70162 -0.83834 0.13672 Iteration 1 RMS(Cart)= 0.03739281 RMS(Int)= 0.00053585 Iteration 2 RMS(Cart)= 0.00066054 RMS(Int)= 0.00015560 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92984 0.00036 0.00061 0.00092 0.00150 2.93134 R2 2.86714 -0.00012 0.00103 -0.00086 0.00019 2.86733 R3 2.06745 -0.00008 -0.00079 -0.00048 -0.00128 2.06617 R4 2.07176 -0.00005 -0.00012 -0.00010 -0.00022 2.07154 R5 2.92984 0.00040 0.00012 0.00083 0.00092 2.93076 R6 3.41341 -0.00020 -0.00255 -0.00006 -0.00261 3.41080 R7 2.06035 -0.00001 0.00006 0.00012 0.00018 2.06053 R8 2.88017 -0.00010 0.00003 -0.00065 -0.00059 2.87958 R9 2.07131 -0.00003 -0.00001 0.00000 -0.00000 2.07130 R10 2.06786 -0.00010 -0.00065 -0.00055 -0.00120 2.06666 R11 2.50512 0.00023 0.00034 0.00054 0.00088 2.50600 R12 2.04818 0.00000 0.00023 -0.00020 0.00003 2.04821 R13 3.31611 -0.00047 -0.00292 -0.00024 -0.00316 3.31295 A1 1.51858 -0.00003 -0.00517 0.00003 -0.00569 1.51289 A2 2.04470 -0.00017 0.00718 -0.00381 0.00355 2.04825 A3 1.95435 0.00038 -0.00969 0.00559 -0.00406 1.95029 A4 2.05654 -0.00015 0.00518 -0.00316 0.00223 2.05877 A5 1.96050 0.00032 -0.00709 0.00549 -0.00160 1.95889 A6 1.90498 -0.00025 0.00633 -0.00278 0.00349 1.90847 A7 1.57570 -0.00023 -0.00102 -0.00266 -0.00427 1.57144 A8 2.04868 0.00002 0.00569 -0.00202 0.00385 2.05252 A9 1.96538 0.00024 -0.00768 0.00457 -0.00302 1.96235 A10 2.04569 -0.00000 0.00555 -0.00227 0.00348 2.04917 A11 1.96529 0.00025 -0.00720 0.00444 -0.00270 1.96260 A12 1.85754 -0.00022 0.00314 -0.00146 0.00160 1.85915 A13 1.51437 -0.00004 -0.00466 -0.00000 -0.00523 1.50914 A14 1.94778 0.00034 -0.00962 0.00493 -0.00467 1.94310 A15 2.04136 -0.00016 0.00807 -0.00387 0.00438 2.04573 A16 1.95965 0.00034 -0.00880 0.00633 -0.00247 1.95718 A17 2.06689 -0.00014 0.00657 -0.00334 0.00342 2.07031 A18 1.90762 -0.00024 0.00535 -0.00269 0.00263 1.91025 A19 1.61539 0.00011 -0.00119 -0.00159 -0.00343 1.61196 A20 2.35103 -0.00009 -0.00064 0.00112 0.00050 2.35153 A21 2.31151 -0.00001 -0.00046 0.00109 0.00065 2.31217 A22 2.17076 -0.00016 -0.00318 -0.00038 -0.00357 2.16720 A23 2.13839 0.00010 0.00155 0.00053 0.00208 2.14047 A24 1.97403 0.00006 0.00162 -0.00013 0.00149 1.97552 D1 0.24014 0.00037 0.02626 0.00843 0.03468 0.27482 D2 2.35484 0.00023 0.03391 0.00351 0.03738 2.39222 D3 -1.76232 0.00015 0.03627 0.00387 0.04018 -1.72214 D4 2.33292 0.00014 0.03101 0.00393 0.03487 2.36779 D5 -1.83557 0.00000 0.03866 -0.00099 0.03756 -1.79800 D6 0.33046 -0.00007 0.04102 -0.00063 0.04037 0.37083 D7 -1.73036 -0.00000 0.03737 0.00183 0.03920 -1.69116 D8 0.38434 -0.00014 0.04502 -0.00309 0.04190 0.42624 D9 2.55037 -0.00022 0.04737 -0.00273 0.04470 2.59507 D10 -0.24461 -0.00042 -0.02677 -0.00870 -0.03547 -0.28008 D11 2.79260 -0.00032 -0.05353 -0.00251 -0.05605 2.73655 D12 -2.32654 -0.00018 -0.03332 -0.00358 -0.03682 -2.36336 D13 0.71067 -0.00008 -0.06009 0.00261 -0.05739 0.65328 D14 1.71992 0.00001 -0.04043 -0.00198 -0.04245 1.67747 D15 -1.52606 0.00011 -0.06720 0.00421 -0.06302 -1.58908 D16 -0.23909 -0.00037 -0.02622 -0.00837 -0.03460 -0.27369 D17 1.72804 0.00002 -0.03879 -0.00102 -0.03982 1.68822 D18 -2.34061 -0.00015 -0.03303 -0.00364 -0.03661 -2.37722 D19 -2.35633 -0.00025 -0.03397 -0.00368 -0.03761 -2.39394 D20 -0.38919 0.00013 -0.04655 0.00368 -0.04284 -0.43203 D21 1.82534 -0.00004 -0.04078 0.00105 -0.03963 1.78571 D22 1.76345 -0.00016 -0.03665 -0.00369 -0.04039 1.72305 D23 -2.55260 0.00022 -0.04922 0.00366 -0.04562 -2.59822 D24 -0.33807 0.00005 -0.04345 0.00104 -0.04241 -0.38048 D25 0.24467 0.00042 0.02681 0.00871 0.03553 0.28020 D26 -2.79641 0.00033 0.05262 0.00274 0.05536 -2.74105 D27 -1.71085 0.00003 0.04030 0.00270 0.04303 -1.66783 D28 1.53126 -0.00006 0.06611 -0.00327 0.06285 1.59410 D29 2.32272 0.00017 0.03498 0.00343 0.03835 2.36107 D30 -0.71835 0.00009 0.06079 -0.00254 0.05817 -0.66019 D31 -3.06101 -0.00014 0.02058 -0.00890 0.01173 -3.04928 D32 0.07699 0.00002 0.01731 0.00224 0.01959 0.09658 D33 -0.06093 -0.00001 -0.01574 -0.00063 -0.01641 -0.07735 D34 3.07707 0.00015 -0.01902 0.01051 -0.00855 3.06852 Item Value Threshold Converged? Maximum Force 0.000467 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.138766 0.001800 NO RMS Displacement 0.037450 0.001200 NO Predicted change in Energy=-4.682432D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030546 0.230944 0.010328 2 6 0 0.034247 -0.106715 1.524324 3 6 0 1.553125 0.199820 1.589991 4 6 0 1.541685 0.107295 0.069036 5 6 0 2.492682 -0.145483 -0.819948 6 1 0 3.539456 -0.276241 -0.571093 7 17 0 2.167174 -0.295303 -2.536077 8 1 0 1.738875 1.221690 1.940256 9 1 0 2.180189 -0.497580 2.152530 10 17 0 -1.054189 0.852838 2.597771 11 1 0 -0.187295 -1.156824 1.717013 12 1 0 -0.513723 -0.445717 -0.654023 13 1 0 -0.294476 1.261302 -0.175154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551197 0.000000 3 C 2.194209 1.550892 0.000000 4 C 1.517325 2.106190 1.523811 0.000000 5 C 2.625485 3.397208 2.609562 1.326117 0.000000 6 H 3.592733 4.087297 2.973622 2.132593 1.083864 7 Cl 3.365456 4.590403 4.200791 2.709231 1.753140 8 H 2.761265 2.200776 1.096087 2.186830 3.171138 9 H 3.121016 2.269908 1.093629 2.261528 3.009526 10 Cl 2.873720 1.804917 2.870564 3.699851 5.025709 11 H 2.210459 1.090385 2.210357 2.702443 3.826390 12 H 1.093372 2.271649 3.118362 2.247963 3.025912 13 H 1.096212 2.206299 2.766968 2.182394 3.187954 6 7 8 9 10 6 H 0.000000 7 Cl 2.396806 0.000000 8 H 3.434059 4.745763 0.000000 9 H 3.052002 4.692986 1.787654 0.000000 10 Cl 5.693689 6.168615 2.893024 3.533139 0.000000 11 H 4.460889 4.937056 3.068761 2.495848 2.359233 12 H 4.057568 3.279019 3.818996 3.890577 3.542952 13 H 4.149679 3.749226 2.934458 3.825668 2.903983 11 12 13 11 H 0.000000 12 H 2.496806 0.000000 13 H 3.072314 1.786421 0.000000 Stoichiometry C5H6Cl2 Framework group C1[X(C5H6Cl2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.229781 -0.831197 0.037638 2 6 0 -1.419478 0.044790 0.510374 3 6 0 -0.703250 1.310287 -0.028887 4 6 0 0.559822 0.459287 -0.078352 5 6 0 1.849249 0.768822 -0.066015 6 1 0 2.232120 1.782674 -0.082576 7 17 0 3.112904 -0.445735 -0.026936 8 1 0 -1.062136 1.575426 -1.030041 9 1 0 -0.711374 2.199208 0.608119 10 17 0 -3.053311 -0.333163 -0.157059 11 1 0 -1.522825 0.055543 1.595796 12 1 0 0.136470 -1.595974 0.727884 13 1 0 -0.424707 -1.287543 -0.939824 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8579211 0.6656788 0.6210852 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 268 primitive gaussians, 125 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 391.0934669624 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 125 RedAO= T EigKep= 2.16D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/417782/Gau-29566.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 -0.002977 -0.000495 0.000290 Ang= -0.35 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. Keep R1 ints in memory in canonical form, NReq=32013069. 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) = -1114.49181746 A.U. after 10 cycles NFock= 10 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 0.000718970 -0.000037368 0.000614962 2 6 0.000453488 -0.000208857 -0.000530770 3 6 -0.000427017 -0.000063177 -0.000691122 4 6 -0.000231189 0.000194231 0.000045073 5 6 -0.000136515 0.000082719 0.000359378 6 1 0.000037270 -0.000053708 -0.000051593 7 17 -0.000020196 -0.000080504 -0.000038353 8 1 0.000267496 -0.000129987 0.000314134 9 1 0.000271976 0.000089849 0.000250834 10 17 -0.000192539 0.000069991 0.000195992 11 1 -0.000142910 0.000150036 0.000116153 12 1 -0.000246991 0.000115120 -0.000287790 13 1 -0.000351841 -0.000128345 -0.000296897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000718970 RMS 0.000286848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000290849 RMS 0.000122313 Search for a local minimum. Step number 10 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 9 10 DE= -4.56D-05 DEPred=-4.68D-05 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 1.9418D+00 7.2980D-01 Trust test= 9.73D-01 RLast= 2.43D-01 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00138 0.01109 0.02764 0.02965 0.03041 Eigenvalues --- 0.04355 0.04841 0.04966 0.05262 0.05446 Eigenvalues --- 0.05978 0.06182 0.07465 0.07712 0.08177 Eigenvalues --- 0.10798 0.15127 0.21570 0.23531 0.24100 Eigenvalues --- 0.24984 0.25733 0.26593 0.29926 0.30620 Eigenvalues --- 0.31557 0.32003 0.32116 0.32134 0.32244 Eigenvalues --- 0.32721 0.33601 0.60589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-1.17486449D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81329 0.24916 -0.09769 0.03525 Iteration 1 RMS(Cart)= 0.00367099 RMS(Int)= 0.00000820 Iteration 2 RMS(Cart)= 0.00000783 RMS(Int)= 0.00000345 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93134 -0.00011 -0.00044 -0.00018 -0.00062 2.93072 R2 2.86733 -0.00021 -0.00005 -0.00064 -0.00069 2.86663 R3 2.06617 0.00023 0.00027 0.00045 0.00072 2.06689 R4 2.07154 0.00003 0.00008 0.00001 0.00010 2.07164 R5 2.93076 -0.00003 -0.00031 0.00010 -0.00020 2.93056 R6 3.41080 0.00027 0.00051 0.00094 0.00145 3.41225 R7 2.06053 -0.00009 -0.00005 -0.00022 -0.00027 2.06026 R8 2.87958 -0.00023 0.00009 -0.00059 -0.00050 2.87908 R9 2.07130 0.00002 0.00004 -0.00001 0.00004 2.07134 R10 2.06666 0.00023 0.00026 0.00043 0.00069 2.06735 R11 2.50600 -0.00026 -0.00021 -0.00014 -0.00035 2.50565 R12 2.04821 0.00003 -0.00000 -0.00000 -0.00000 2.04820 R13 3.31295 0.00005 0.00066 0.00010 0.00077 3.31372 A1 1.51289 -0.00014 0.00067 -0.00015 0.00051 1.51340 A2 2.04825 0.00009 0.00010 0.00011 0.00022 2.04846 A3 1.95029 0.00017 0.00022 0.00198 0.00220 1.95249 A4 2.05877 0.00008 0.00023 -0.00025 -0.00002 2.05875 A5 1.95889 0.00016 -0.00016 0.00270 0.00254 1.96144 A6 1.90847 -0.00029 -0.00076 -0.00327 -0.00403 1.90444 A7 1.57144 0.00010 0.00072 -0.00021 0.00051 1.57194 A8 2.05252 0.00001 -0.00016 0.00002 -0.00014 2.05238 A9 1.96235 -0.00001 0.00002 0.00113 0.00115 1.96350 A10 2.04917 0.00001 -0.00011 -0.00013 -0.00024 2.04893 A11 1.96260 0.00000 0.00000 0.00135 0.00135 1.96395 A12 1.85915 -0.00008 -0.00033 -0.00168 -0.00201 1.85714 A13 1.50914 -0.00016 0.00058 -0.00026 0.00031 1.50945 A14 1.94310 0.00017 0.00032 0.00177 0.00208 1.94519 A15 2.04573 0.00011 -0.00000 0.00010 0.00011 2.04584 A16 1.95718 0.00015 -0.00011 0.00254 0.00243 1.95961 A17 2.07031 0.00008 0.00008 -0.00016 -0.00008 2.07023 A18 1.91025 -0.00027 -0.00059 -0.00299 -0.00358 1.90667 A19 1.61196 0.00021 0.00047 0.00020 0.00067 1.61263 A20 2.35153 -0.00003 -0.00004 -0.00000 -0.00004 2.35149 A21 2.31217 -0.00019 -0.00018 -0.00047 -0.00064 2.31153 A22 2.16720 0.00009 0.00074 0.00042 0.00116 2.16835 A23 2.14047 -0.00004 -0.00040 -0.00015 -0.00055 2.13991 A24 1.97552 -0.00005 -0.00034 -0.00026 -0.00060 1.97492 D1 0.27482 -0.00000 -0.00421 0.00069 -0.00352 0.27131 D2 2.39222 0.00007 -0.00396 0.00042 -0.00353 2.38868 D3 -1.72214 -0.00005 -0.00454 -0.00091 -0.00545 -1.72759 D4 2.36779 0.00003 -0.00355 0.00035 -0.00320 2.36459 D5 -1.79800 0.00010 -0.00330 0.00008 -0.00322 -1.80122 D6 0.37083 -0.00001 -0.00388 -0.00125 -0.00513 0.36569 D7 -1.69116 -0.00014 -0.00434 -0.00237 -0.00671 -1.69786 D8 0.42624 -0.00007 -0.00409 -0.00264 -0.00673 0.41951 D9 2.59507 -0.00018 -0.00467 -0.00397 -0.00864 2.58643 D10 -0.28008 -0.00002 0.00433 -0.00078 0.00355 -0.27653 D11 2.73655 -0.00008 0.00651 -0.00306 0.00345 2.74000 D12 -2.36336 -0.00006 0.00377 -0.00076 0.00301 -2.36035 D13 0.65328 -0.00013 0.00595 -0.00304 0.00291 0.65618 D14 1.67747 0.00013 0.00483 0.00159 0.00642 1.68389 D15 -1.58908 0.00006 0.00701 -0.00069 0.00632 -1.58276 D16 -0.27369 0.00000 0.00421 -0.00069 0.00352 -0.27017 D17 1.68822 0.00012 0.00434 0.00212 0.00646 1.69468 D18 -2.37722 -0.00002 0.00379 -0.00038 0.00341 -2.37381 D19 -2.39394 -0.00007 0.00400 -0.00054 0.00345 -2.39049 D20 -0.43203 0.00004 0.00413 0.00226 0.00640 -0.42563 D21 1.78571 -0.00010 0.00358 -0.00024 0.00335 1.78906 D22 1.72305 0.00004 0.00455 0.00071 0.00527 1.72832 D23 -2.59822 0.00015 0.00469 0.00352 0.00821 -2.59001 D24 -0.38048 0.00001 0.00414 0.00102 0.00516 -0.37532 D25 0.28020 0.00001 -0.00434 0.00075 -0.00359 0.27661 D26 -2.74105 0.00005 -0.00644 0.00290 -0.00356 -2.74461 D27 -1.66783 -0.00012 -0.00490 -0.00131 -0.00621 -1.67404 D28 1.59410 -0.00007 -0.00701 0.00084 -0.00618 1.58793 D29 2.36107 0.00006 -0.00398 0.00068 -0.00330 2.35777 D30 -0.66019 0.00010 -0.00609 0.00283 -0.00326 -0.66345 D31 -3.04928 0.00006 -0.00075 0.00169 0.00094 -3.04834 D32 0.09658 -0.00008 -0.00277 -0.00022 -0.00299 0.09360 D33 -0.07735 0.00001 0.00226 -0.00135 0.00090 -0.07644 D34 3.06852 -0.00014 0.00023 -0.00325 -0.00302 3.06550 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.011004 0.001800 NO RMS Displacement 0.003671 0.001200 NO Predicted change in Energy=-5.852314D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030712 0.229110 0.010102 2 6 0 0.034035 -0.105616 1.524417 3 6 0 1.553418 0.197879 1.589988 4 6 0 1.541675 0.107998 0.069142 5 6 0 2.493255 -0.141706 -0.819810 6 1 0 3.540310 -0.272074 -0.571939 7 17 0 2.166871 -0.293565 -2.536008 8 1 0 1.743589 1.217480 1.944523 9 1 0 2.179654 -0.501762 2.151375 10 17 0 -1.052846 0.858661 2.596499 11 1 0 -0.191288 -1.154156 1.720438 12 1 0 -0.512558 -0.449541 -0.653662 13 1 0 -0.298530 1.257318 -0.180111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550872 0.000000 3 C 2.194458 1.550785 0.000000 4 C 1.516958 2.106284 1.523544 0.000000 5 C 2.624953 3.397715 2.608781 1.325932 0.000000 6 H 3.592664 4.088567 2.973638 2.133069 1.083863 7 Cl 3.364378 4.590356 4.200200 2.709047 1.753546 8 H 2.766371 2.202192 1.096106 2.188326 3.170320 9 H 3.120445 2.270174 1.093995 2.261530 3.009307 10 Cl 2.874001 1.805685 2.870942 3.698995 5.024613 11 H 2.210872 1.090243 2.211111 2.706098 3.832060 12 H 1.093751 2.271800 3.117912 2.247926 3.026100 13 H 1.096264 2.207625 2.772251 2.183900 3.187562 6 7 8 9 10 6 H 0.000000 7 Cl 2.396740 0.000000 8 H 3.432136 4.747377 0.000000 9 H 3.052963 4.692022 1.785703 0.000000 10 Cl 5.693386 6.167401 2.893765 3.535243 0.000000 11 H 4.467425 4.941545 3.068977 2.496535 2.358219 12 H 4.057575 3.278246 3.823575 3.888312 3.544975 13 H 4.150815 3.746157 2.947187 3.830351 2.904735 11 12 13 11 H 0.000000 12 H 2.497208 0.000000 13 H 3.072262 1.784216 0.000000 Stoichiometry C5H6Cl2 Framework group C1[X(C5H6Cl2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.229206 -0.830958 0.042054 2 6 0 -1.419709 0.044968 0.511801 3 6 0 -0.702916 1.310684 -0.025883 4 6 0 0.559483 0.459306 -0.077740 5 6 0 1.848673 0.769165 -0.069309 6 1 0 2.232381 1.782674 -0.087368 7 17 0 3.112335 -0.445885 -0.027654 8 1 0 -1.062991 1.581223 -1.025185 9 1 0 -0.709942 2.198976 0.612641 10 17 0 -3.052628 -0.333478 -0.159655 11 1 0 -1.527649 0.055196 1.596639 12 1 0 0.137768 -1.593843 0.734605 13 1 0 -0.422544 -1.294046 -0.932607 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8483732 0.6658870 0.6212624 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 268 primitive gaussians, 125 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 391.0842167264 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 125 RedAO= T EigKep= 2.16D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/417782/Gau-29566.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000049 0.000023 -0.000015 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=32013069. 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) = -1114.49182449 A.U. after 8 cycles NFock= 8 Conv=0.97D-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 0.000240580 -0.000034732 0.000165274 2 6 0.000140619 -0.000105446 -0.000157633 3 6 -0.000116904 -0.000032139 -0.000246282 4 6 -0.000107017 0.000253707 0.000101532 5 6 -0.000070654 -0.000176958 -0.000047713 6 1 0.000012090 0.000010128 0.000013349 7 17 0.000022753 0.000019196 0.000063453 8 1 0.000052835 -0.000021690 0.000116505 9 1 0.000069023 0.000015550 0.000039475 10 17 -0.000054783 0.000053157 0.000056483 11 1 -0.000032576 0.000034048 0.000033663 12 1 -0.000045942 0.000013405 -0.000068151 13 1 -0.000110025 -0.000028224 -0.000069954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253707 RMS 0.000102288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109489 RMS 0.000038509 Search for a local minimum. Step number 11 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 8 9 10 11 DE= -7.04D-06 DEPred=-5.85D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.92D-02 DXNew= 1.9418D+00 8.7524D-02 Trust test= 1.20D+00 RLast= 2.92D-02 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00141 0.00982 0.02762 0.02966 0.03231 Eigenvalues --- 0.04454 0.04748 0.04858 0.05263 0.05541 Eigenvalues --- 0.05985 0.06162 0.06586 0.07675 0.08236 Eigenvalues --- 0.10803 0.15234 0.21624 0.23095 0.24083 Eigenvalues --- 0.25074 0.25747 0.26458 0.29886 0.30222 Eigenvalues --- 0.31640 0.32036 0.32114 0.32136 0.32257 Eigenvalues --- 0.32526 0.33596 0.60687 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 RFO step: Lambda=-2.42826383D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08950 -0.97637 -0.12896 0.12262 -0.10679 Iteration 1 RMS(Cart)= 0.00135407 RMS(Int)= 0.00002493 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00002483 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93072 -0.00005 0.00043 -0.00061 -0.00020 2.93052 R2 2.86663 -0.00010 -0.00028 -0.00035 -0.00061 2.86602 R3 2.06689 0.00006 0.00021 0.00007 0.00028 2.06717 R4 2.07164 0.00002 -0.00016 0.00023 0.00007 2.07171 R5 2.93056 -0.00004 0.00054 -0.00066 -0.00013 2.93042 R6 3.41225 0.00009 0.00023 0.00041 0.00064 3.41289 R7 2.06026 -0.00002 -0.00016 0.00005 -0.00011 2.06015 R8 2.87908 -0.00011 -0.00051 -0.00014 -0.00063 2.87845 R9 2.07134 0.00003 -0.00015 0.00027 0.00012 2.07146 R10 2.06735 0.00005 0.00022 0.00002 0.00024 2.06759 R11 2.50565 -0.00002 0.00005 -0.00002 0.00004 2.50568 R12 2.04820 0.00001 0.00007 -0.00000 0.00007 2.04827 R13 3.31372 -0.00007 -0.00096 0.00043 -0.00054 3.31319 A1 1.51340 -0.00004 -0.00026 0.00022 -0.00005 1.51334 A2 2.04846 0.00001 -0.00010 0.00027 0.00017 2.04864 A3 1.95249 0.00005 0.00068 -0.00013 0.00052 1.95301 A4 2.05875 0.00002 -0.00070 0.00043 -0.00026 2.05849 A5 1.96144 0.00005 0.00195 -0.00039 0.00151 1.96294 A6 1.90444 -0.00007 -0.00111 -0.00032 -0.00141 1.90303 A7 1.57194 0.00002 0.00001 0.00012 0.00010 1.57204 A8 2.05238 0.00000 -0.00007 -0.00001 -0.00006 2.05232 A9 1.96350 -0.00000 0.00046 -0.00006 0.00039 1.96389 A10 2.04893 -0.00000 -0.00018 0.00003 -0.00014 2.04879 A11 1.96395 -0.00000 0.00071 -0.00032 0.00037 1.96432 A12 1.85714 -0.00001 -0.00069 0.00019 -0.00050 1.85664 A13 1.50945 -0.00004 -0.00021 0.00017 -0.00007 1.50938 A14 1.94519 0.00004 0.00061 -0.00042 0.00019 1.94537 A15 2.04584 0.00002 -0.00001 0.00037 0.00035 2.04620 A16 1.95961 0.00006 0.00162 0.00001 0.00159 1.96120 A17 2.07023 0.00001 -0.00046 0.00017 -0.00028 2.06995 A18 1.90667 -0.00007 -0.00111 -0.00025 -0.00135 1.90533 A19 1.61263 0.00007 0.00065 -0.00015 0.00044 1.61307 A20 2.35149 -0.00001 -0.00047 0.00010 -0.00047 2.35103 A21 2.31153 -0.00006 -0.00053 -0.00008 -0.00073 2.31080 A22 2.16835 -0.00003 -0.00067 0.00030 -0.00038 2.16797 A23 2.13991 0.00003 0.00029 -0.00003 0.00026 2.14017 A24 1.97492 -0.00000 0.00040 -0.00027 0.00012 1.97504 D1 0.27131 -0.00000 -0.00016 -0.00060 -0.00076 0.27054 D2 2.38868 0.00001 -0.00038 -0.00050 -0.00088 2.38780 D3 -1.72759 -0.00000 -0.00100 -0.00029 -0.00129 -1.72888 D4 2.36459 -0.00000 -0.00114 0.00008 -0.00106 2.36353 D5 -1.80122 0.00001 -0.00136 0.00018 -0.00117 -1.80240 D6 0.36569 -0.00001 -0.00198 0.00039 -0.00158 0.36411 D7 -1.69786 -0.00004 -0.00216 -0.00025 -0.00243 -1.70029 D8 0.41951 -0.00003 -0.00238 -0.00015 -0.00255 0.41696 D9 2.58643 -0.00005 -0.00300 0.00006 -0.00296 2.58347 D10 -0.27653 -0.00001 0.00007 0.00067 0.00072 -0.27581 D11 2.74000 -0.00005 -0.00503 -0.00042 -0.00543 2.73457 D12 -2.36035 -0.00000 0.00051 0.00012 0.00062 -2.35973 D13 0.65618 -0.00004 -0.00459 -0.00096 -0.00554 0.65064 D14 1.68389 0.00003 0.00086 0.00057 0.00143 1.68532 D15 -1.58276 -0.00001 -0.00424 -0.00051 -0.00473 -1.58749 D16 -0.27017 -0.00000 0.00015 0.00062 0.00076 -0.26941 D17 1.69468 0.00005 0.00180 0.00066 0.00247 1.69715 D18 -2.37381 0.00001 0.00079 0.00024 0.00103 -2.37278 D19 -2.39049 -0.00001 0.00027 0.00055 0.00081 -2.38967 D20 -0.42563 0.00003 0.00192 0.00059 0.00252 -0.42311 D21 1.78906 -0.00001 0.00092 0.00017 0.00109 1.79014 D22 1.72832 0.00000 0.00076 0.00055 0.00130 1.72962 D23 -2.59001 0.00005 0.00241 0.00059 0.00301 -2.58700 D24 -0.37532 0.00001 0.00140 0.00017 0.00158 -0.37374 D25 0.27661 0.00001 -0.00009 -0.00066 -0.00073 0.27588 D26 -2.74461 0.00004 0.00476 0.00036 0.00517 -2.73944 D27 -1.67404 -0.00002 -0.00076 -0.00028 -0.00106 -1.67510 D28 1.58793 0.00001 0.00408 0.00074 0.00484 1.59276 D29 2.35777 0.00001 -0.00033 -0.00009 -0.00043 2.35735 D30 -0.66345 0.00004 0.00452 0.00093 0.00547 -0.65798 D31 -3.04834 0.00001 0.00364 -0.00015 0.00348 -3.04487 D32 0.09360 0.00004 0.00151 0.00432 0.00582 0.09941 D33 -0.07644 -0.00003 -0.00318 -0.00162 -0.00479 -0.08124 D34 3.06550 -0.00000 -0.00532 0.00285 -0.00245 3.06305 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.005061 0.001800 NO RMS Displacement 0.001355 0.001200 NO Predicted change in Energy=-1.076898D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030838 0.229874 0.009903 2 6 0 0.034522 -0.105590 1.523945 3 6 0 1.553697 0.198561 1.589622 4 6 0 1.541620 0.110600 0.069001 5 6 0 2.492733 -0.142560 -0.819504 6 1 0 3.539587 -0.273759 -0.571065 7 17 0 2.166900 -0.294691 -2.535493 8 1 0 1.743685 1.217250 1.947061 9 1 0 2.180805 -0.501491 2.149768 10 17 0 -1.052786 0.857987 2.596792 11 1 0 -0.190734 -1.154096 1.719901 12 1 0 -0.511363 -0.449248 -0.654495 13 1 0 -0.301209 1.257188 -0.180485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550765 0.000000 3 C 2.194445 1.550714 0.000000 4 C 1.516634 2.105931 1.523210 0.000000 5 C 2.624414 3.396457 2.608072 1.325951 0.000000 6 H 3.592003 4.086909 2.972442 2.132906 1.083899 7 Cl 3.364070 4.589317 4.199510 2.708989 1.753262 8 H 2.767912 2.202311 1.096169 2.189204 3.172387 9 H 3.120300 2.270446 1.094121 2.261151 3.007110 10 Cl 2.874154 1.806023 2.871061 3.698548 5.024229 11 H 2.211008 1.090185 2.211265 2.706654 3.830506 12 H 1.093899 2.271937 3.117722 2.247580 3.024215 13 H 1.096302 2.207931 2.773922 2.184703 3.189632 6 7 8 9 10 6 H 0.000000 7 Cl 2.396598 0.000000 8 H 3.433559 4.749565 0.000000 9 H 3.049767 4.689843 1.785003 0.000000 10 Cl 5.692631 6.167284 2.893350 3.536117 0.000000 11 H 4.465289 4.940181 3.068691 2.496973 2.358082 12 H 4.055607 3.276451 3.824991 3.887723 3.545825 13 H 4.153079 3.747793 2.951210 3.831896 2.904737 11 12 13 11 H 0.000000 12 H 2.497473 0.000000 13 H 3.072127 1.783473 0.000000 Stoichiometry C5H6Cl2 Framework group C1[X(C5H6Cl2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.229058 -0.831161 0.040763 2 6 0 -1.418947 0.044786 0.511669 3 6 0 -0.702521 1.310553 -0.026178 4 6 0 0.559176 0.458876 -0.080362 5 6 0 1.848328 0.768867 -0.068455 6 1 0 2.231605 1.782600 -0.085236 7 17 0 3.112154 -0.445619 -0.027270 8 1 0 -1.065061 1.583058 -1.024122 9 1 0 -0.707893 2.198639 0.612865 10 17 0 -3.052700 -0.333231 -0.158908 11 1 0 -1.526665 0.054578 1.596475 12 1 0 0.139178 -1.593773 0.733180 13 1 0 -0.423748 -1.296179 -0.932752 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8509638 0.6659688 0.6213355 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 268 primitive gaussians, 125 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 391.1038654757 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 125 RedAO= T EigKep= 2.16D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/417782/Gau-29566.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000045 -0.000027 0.000003 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=32013069. 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) = -1114.49182603 A.U. after 8 cycles NFock= 8 Conv=0.37D-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 -0.000036618 0.000058034 -0.000001004 2 6 0.000010727 -0.000100513 -0.000008981 3 6 0.000001090 0.000025987 0.000031426 4 6 0.000003363 0.000026703 -0.000005434 5 6 0.000042001 0.000022185 0.000009375 6 1 -0.000004994 -0.000007311 -0.000001444 7 17 -0.000008216 -0.000026047 -0.000020012 8 1 0.000008742 0.000003538 -0.000020054 9 1 -0.000019576 -0.000012815 -0.000015809 10 17 0.000000544 0.000024894 -0.000001442 11 1 -0.000018147 -0.000006266 0.000011705 12 1 0.000026887 -0.000011597 0.000016885 13 1 -0.000005802 0.000003207 0.000004789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100513 RMS 0.000025127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038321 RMS 0.000012508 Search for a local minimum. Step number 12 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 8 9 10 11 12 DE= -1.54D-06 DEPred=-1.08D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 1.9418D+00 5.3096D-02 Trust test= 1.43D+00 RLast= 1.77D-02 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00141 0.00632 0.02764 0.02970 0.03361 Eigenvalues --- 0.04470 0.04831 0.04995 0.05263 0.05475 Eigenvalues --- 0.05990 0.06197 0.06946 0.07671 0.08353 Eigenvalues --- 0.10817 0.15210 0.21600 0.23173 0.24078 Eigenvalues --- 0.25242 0.25782 0.26410 0.29985 0.30231 Eigenvalues --- 0.31531 0.32025 0.32118 0.32135 0.32497 Eigenvalues --- 0.32563 0.33597 0.60829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 RFO step: Lambda=-2.39311630D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87568 0.46504 -0.30912 -0.04071 0.05283 RFO-DIIS coefs: -0.04372 Iteration 1 RMS(Cart)= 0.00035895 RMS(Int)= 0.00000984 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93052 0.00000 0.00024 -0.00016 0.00007 2.93059 R2 2.86602 0.00002 0.00002 -0.00000 0.00003 2.86605 R3 2.06717 -0.00002 -0.00000 -0.00004 -0.00004 2.06713 R4 2.07171 0.00000 -0.00008 0.00007 -0.00001 2.07170 R5 2.93042 0.00001 0.00024 -0.00015 0.00009 2.93051 R6 3.41289 0.00001 -0.00009 0.00013 0.00004 3.41293 R7 2.06015 0.00001 -0.00003 0.00004 0.00002 2.06017 R8 2.87845 0.00000 -0.00007 0.00002 -0.00004 2.87841 R9 2.07146 -0.00000 -0.00008 0.00006 -0.00002 2.07144 R10 2.06759 -0.00001 0.00001 -0.00004 -0.00003 2.06756 R11 2.50568 0.00003 0.00004 0.00002 0.00006 2.50575 R12 2.04827 -0.00000 0.00002 -0.00002 -0.00000 2.04827 R13 3.31319 0.00002 -0.00034 0.00028 -0.00007 3.31312 A1 1.51334 0.00001 -0.00005 0.00010 0.00005 1.51340 A2 2.04864 -0.00002 -0.00016 -0.00003 -0.00019 2.04844 A3 1.95301 0.00001 0.00009 -0.00000 0.00007 1.95309 A4 2.05849 -0.00001 -0.00030 0.00000 -0.00030 2.05819 A5 1.96294 0.00000 0.00040 -0.00011 0.00027 1.96321 A6 1.90303 0.00001 0.00006 0.00004 0.00010 1.90313 A7 1.57204 -0.00001 0.00001 -0.00004 -0.00004 1.57200 A8 2.05232 -0.00001 -0.00008 -0.00014 -0.00022 2.05209 A9 1.96389 0.00002 0.00009 0.00012 0.00020 1.96410 A10 2.04879 -0.00000 -0.00010 -0.00011 -0.00021 2.04858 A11 1.96432 0.00001 0.00017 0.00009 0.00025 1.96457 A12 1.85664 0.00000 -0.00005 0.00009 0.00004 1.85668 A13 1.50938 0.00001 -0.00002 0.00009 0.00007 1.50945 A14 1.94537 0.00001 0.00012 0.00007 0.00019 1.94556 A15 2.04620 -0.00002 -0.00015 -0.00006 -0.00022 2.04598 A16 1.96120 -0.00001 0.00028 -0.00022 0.00005 1.96125 A17 2.06995 -0.00001 -0.00022 0.00003 -0.00019 2.06976 A18 1.90533 0.00001 0.00002 0.00008 0.00010 1.90543 A19 1.61307 -0.00001 0.00019 -0.00016 0.00001 1.61308 A20 2.35103 0.00002 -0.00013 0.00015 -0.00003 2.35100 A21 2.31080 -0.00001 -0.00007 0.00001 -0.00010 2.31069 A22 2.16797 0.00000 -0.00028 0.00017 -0.00010 2.16787 A23 2.14017 -0.00000 0.00011 -0.00005 0.00005 2.14022 A24 1.97504 -0.00000 0.00018 -0.00012 0.00005 1.97509 D1 0.27054 0.00001 -0.00021 0.00004 -0.00017 0.27037 D2 2.38780 -0.00001 -0.00035 -0.00017 -0.00052 2.38728 D3 -1.72888 -0.00000 -0.00041 -0.00006 -0.00047 -1.72935 D4 2.36353 -0.00000 -0.00062 0.00009 -0.00053 2.36300 D5 -1.80240 -0.00002 -0.00076 -0.00012 -0.00088 -1.80327 D6 0.36411 -0.00001 -0.00082 -0.00001 -0.00083 0.36328 D7 -1.70029 0.00000 -0.00060 0.00011 -0.00049 -1.70078 D8 0.41696 -0.00001 -0.00074 -0.00009 -0.00084 0.41613 D9 2.58347 -0.00001 -0.00080 0.00002 -0.00079 2.58268 D10 -0.27581 -0.00001 0.00019 -0.00002 0.00016 -0.27565 D11 2.73457 -0.00002 -0.00070 -0.00006 -0.00075 2.73381 D12 -2.35973 0.00001 0.00048 -0.00004 0.00043 -2.35930 D13 0.65064 -0.00000 -0.00041 -0.00008 -0.00049 0.65015 D14 1.68532 -0.00000 0.00028 0.00001 0.00029 1.68562 D15 -1.58749 -0.00001 -0.00061 -0.00003 -0.00062 -1.58811 D16 -0.26941 -0.00001 0.00020 -0.00004 0.00016 -0.26925 D17 1.69715 -0.00002 0.00049 -0.00023 0.00026 1.69742 D18 -2.37278 -0.00001 0.00050 -0.00010 0.00039 -2.37239 D19 -2.38967 0.00001 0.00033 0.00019 0.00052 -2.38916 D20 -0.42311 0.00000 0.00061 0.00000 0.00062 -0.42249 D21 1.79014 0.00002 0.00062 0.00013 0.00075 1.79089 D22 1.72962 0.00000 0.00033 0.00009 0.00042 1.73004 D23 -2.58700 -0.00000 0.00061 -0.00010 0.00052 -2.58648 D24 -0.37374 0.00001 0.00062 0.00002 0.00065 -0.37310 D25 0.27588 0.00001 -0.00019 0.00002 -0.00016 0.27572 D26 -2.73944 0.00001 0.00065 0.00004 0.00071 -2.73873 D27 -1.67510 -0.00001 -0.00032 -0.00008 -0.00041 -1.67550 D28 1.59276 -0.00000 0.00052 -0.00006 0.00047 1.59323 D29 2.35735 -0.00001 -0.00043 0.00001 -0.00042 2.35692 D30 -0.65798 -0.00000 0.00042 0.00002 0.00045 -0.65753 D31 -3.04487 0.00001 0.00070 0.00002 0.00072 -3.04415 D32 0.09941 -0.00003 -0.00016 0.00001 -0.00016 0.09926 D33 -0.08124 0.00000 -0.00049 -0.00003 -0.00052 -0.08175 D34 3.06305 -0.00004 -0.00135 -0.00005 -0.00139 3.06166 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001575 0.001800 YES RMS Displacement 0.000359 0.001200 YES Predicted change in Energy=-1.116488D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5508 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5166 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0963 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5507 -DE/DX = 0.0 ! ! R6 R(2,10) 1.806 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0902 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5232 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0962 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0941 -DE/DX = 0.0 ! ! R11 R(4,5) 1.326 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0839 -DE/DX = 0.0 ! ! R13 R(5,7) 1.7533 -DE/DX = 0.0 ! ! A1 A(2,1,4) 86.7081 -DE/DX = 0.0 ! ! A2 A(2,1,12) 117.3783 -DE/DX = 0.0 ! ! A3 A(2,1,13) 111.8995 -DE/DX = 0.0 ! ! A4 A(4,1,12) 117.9428 -DE/DX = 0.0 ! ! A5 A(4,1,13) 112.4683 -DE/DX = 0.0 ! ! A6 A(12,1,13) 109.0357 -DE/DX = 0.0 ! ! A7 A(1,2,3) 90.0715 -DE/DX = 0.0 ! ! A8 A(1,2,10) 117.589 -DE/DX = 0.0 ! ! A9 A(1,2,11) 112.5227 -DE/DX = 0.0 ! ! A10 A(3,2,10) 117.3869 -DE/DX = 0.0 ! ! A11 A(3,2,11) 112.5472 -DE/DX = 0.0 ! ! A12 A(10,2,11) 106.3776 -DE/DX = 0.0 ! ! A13 A(2,3,4) 86.4813 -DE/DX = 0.0 ! ! A14 A(2,3,8) 111.4616 -DE/DX = 0.0 ! ! A15 A(2,3,9) 117.2384 -DE/DX = 0.0 ! ! A16 A(4,3,8) 112.3687 -DE/DX = 0.0 ! ! A17 A(4,3,9) 118.5996 -DE/DX = 0.0 ! ! A18 A(8,3,9) 109.1671 -DE/DX = 0.0 ! ! A19 A(1,4,3) 92.4219 -DE/DX = 0.0 ! ! A20 A(1,4,5) 134.7038 -DE/DX = 0.0 ! ! A21 A(3,4,5) 132.3989 -DE/DX = 0.0 ! ! A22 A(4,5,6) 124.2157 -DE/DX = 0.0 ! ! A23 A(4,5,7) 122.6226 -DE/DX = 0.0 ! ! A24 A(6,5,7) 113.1615 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 15.501 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 136.8108 -DE/DX = 0.0 ! ! D3 D(4,1,2,11) -99.0575 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) 135.4205 -DE/DX = 0.0 ! ! D5 D(12,1,2,10) -103.2697 -DE/DX = 0.0 ! ! D6 D(12,1,2,11) 20.862 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -97.4195 -DE/DX = 0.0 ! ! D8 D(13,1,2,10) 23.8902 -DE/DX = 0.0 ! ! D9 D(13,1,2,11) 148.0219 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -15.8026 -DE/DX = 0.0 ! ! D11 D(2,1,4,5) 156.6791 -DE/DX = 0.0 ! ! D12 D(12,1,4,3) -135.2026 -DE/DX = 0.0 ! ! D13 D(12,1,4,5) 37.2791 -DE/DX = 0.0 ! ! D14 D(13,1,4,3) 96.5619 -DE/DX = 0.0 ! ! D15 D(13,1,4,5) -90.9564 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -15.4362 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) 97.2397 -DE/DX = 0.0 ! ! D18 D(1,2,3,9) -135.9503 -DE/DX = 0.0 ! ! D19 D(10,2,3,4) -136.9182 -DE/DX = 0.0 ! ! D20 D(10,2,3,8) -24.2424 -DE/DX = 0.0 ! ! D21 D(10,2,3,9) 102.5676 -DE/DX = 0.0 ! ! D22 D(11,2,3,4) 99.1001 -DE/DX = 0.0 ! ! D23 D(11,2,3,8) -148.224 -DE/DX = 0.0 ! ! D24 D(11,2,3,9) -21.414 -DE/DX = 0.0 ! ! D25 D(2,3,4,1) 15.807 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) -156.9585 -DE/DX = 0.0 ! ! D27 D(8,3,4,1) -95.9759 -DE/DX = 0.0 ! ! D28 D(8,3,4,5) 91.2586 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 135.066 -DE/DX = 0.0 ! ! D30 D(9,3,4,5) -37.6994 -DE/DX = 0.0 ! ! D31 D(1,4,5,6) -174.4581 -DE/DX = 0.0 ! ! D32 D(1,4,5,7) 5.696 -DE/DX = 0.0 ! ! D33 D(3,4,5,6) -4.6544 -DE/DX = 0.0 ! ! D34 D(3,4,5,7) 175.4996 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030838 0.229874 0.009903 2 6 0 0.034522 -0.105590 1.523945 3 6 0 1.553697 0.198561 1.589622 4 6 0 1.541620 0.110600 0.069001 5 6 0 2.492733 -0.142560 -0.819504 6 1 0 3.539587 -0.273759 -0.571065 7 17 0 2.166900 -0.294691 -2.535493 8 1 0 1.743685 1.217250 1.947061 9 1 0 2.180805 -0.501491 2.149768 10 17 0 -1.052786 0.857987 2.596792 11 1 0 -0.190734 -1.154096 1.719901 12 1 0 -0.511363 -0.449248 -0.654495 13 1 0 -0.301209 1.257188 -0.180485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550765 0.000000 3 C 2.194445 1.550714 0.000000 4 C 1.516634 2.105931 1.523210 0.000000 5 C 2.624414 3.396457 2.608072 1.325951 0.000000 6 H 3.592003 4.086909 2.972442 2.132906 1.083899 7 Cl 3.364070 4.589317 4.199510 2.708989 1.753262 8 H 2.767912 2.202311 1.096169 2.189204 3.172387 9 H 3.120300 2.270446 1.094121 2.261151 3.007110 10 Cl 2.874154 1.806023 2.871061 3.698548 5.024229 11 H 2.211008 1.090185 2.211265 2.706654 3.830506 12 H 1.093899 2.271937 3.117722 2.247580 3.024215 13 H 1.096302 2.207931 2.773922 2.184703 3.189632 6 7 8 9 10 6 H 0.000000 7 Cl 2.396598 0.000000 8 H 3.433559 4.749565 0.000000 9 H 3.049767 4.689843 1.785003 0.000000 10 Cl 5.692631 6.167284 2.893350 3.536117 0.000000 11 H 4.465289 4.940181 3.068691 2.496973 2.358082 12 H 4.055607 3.276451 3.824991 3.887723 3.545825 13 H 4.153079 3.747793 2.951210 3.831896 2.904737 11 12 13 11 H 0.000000 12 H 2.497473 0.000000 13 H 3.072127 1.783473 0.000000 Stoichiometry C5H6Cl2 Framework group C1[X(C5H6Cl2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.229058 -0.831161 0.040763 2 6 0 -1.418947 0.044786 0.511669 3 6 0 -0.702521 1.310553 -0.026178 4 6 0 0.559176 0.458876 -0.080362 5 6 0 1.848328 0.768867 -0.068455 6 1 0 2.231605 1.782600 -0.085236 7 17 0 3.112154 -0.445619 -0.027270 8 1 0 -1.065061 1.583058 -1.024122 9 1 0 -0.707893 2.198639 0.612865 10 17 0 -3.052700 -0.333231 -0.158908 11 1 0 -1.526665 0.054578 1.596475 12 1 0 0.139178 -1.593773 0.733180 13 1 0 -0.423748 -1.296179 -0.932752 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8509638 0.6659688 0.6213355 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.55158-101.53783 -10.26348 -10.24794 -10.22047 Alpha occ. eigenvalues -- -10.21617 -10.21271 -9.46791 -9.45426 -7.23176 Alpha occ. eigenvalues -- -7.22230 -7.22183 -7.21803 -7.20852 -7.20841 Alpha occ. eigenvalues -- -0.90049 -0.86629 -0.81878 -0.71844 -0.69420 Alpha occ. eigenvalues -- -0.60683 -0.54534 -0.51441 -0.48529 -0.45947 Alpha occ. eigenvalues -- -0.41636 -0.40140 -0.39527 -0.37334 -0.35623 Alpha occ. eigenvalues -- -0.34758 -0.31500 -0.29829 -0.29642 -0.25219 Alpha virt. eigenvalues -- -0.01835 0.03007 0.04382 0.09107 0.10849 Alpha virt. eigenvalues -- 0.12859 0.13579 0.13907 0.16213 0.18063 Alpha virt. eigenvalues -- 0.19815 0.26441 0.30046 0.33135 0.37904 Alpha virt. eigenvalues -- 0.39247 0.42006 0.42568 0.44437 0.44754 Alpha virt. eigenvalues -- 0.46139 0.46994 0.48886 0.51702 0.53165 Alpha virt. eigenvalues -- 0.54318 0.55511 0.60335 0.61016 0.65754 Alpha virt. eigenvalues -- 0.69178 0.72150 0.72634 0.73640 0.80358 Alpha virt. eigenvalues -- 0.82465 0.83356 0.83737 0.84513 0.85720 Alpha virt. eigenvalues -- 0.86509 0.88099 0.88117 0.89511 0.90240 Alpha virt. eigenvalues -- 0.91608 0.91935 0.99463 0.99566 1.01639 Alpha virt. eigenvalues -- 1.06953 1.07944 1.09673 1.17251 1.27041 Alpha virt. eigenvalues -- 1.30454 1.38440 1.54070 1.56538 1.60280 Alpha virt. eigenvalues -- 1.68007 1.70349 1.71942 1.85609 1.86212 Alpha virt. eigenvalues -- 1.89524 1.91845 2.02161 2.05715 2.06645 Alpha virt. eigenvalues -- 2.10824 2.13289 2.16615 2.27966 2.30568 Alpha virt. eigenvalues -- 2.31954 2.34610 2.45091 2.54310 2.59434 Alpha virt. eigenvalues -- 2.61350 2.90780 2.99745 4.02766 4.08560 Alpha virt. eigenvalues -- 4.24535 4.30498 4.32889 4.37787 4.65311 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.188800 0.317309 -0.174143 0.381644 -0.063383 0.004457 2 C 0.317309 5.222157 0.317327 -0.113781 0.009142 -0.000073 3 C -0.174143 0.317327 5.196315 0.361196 -0.042920 -0.004643 4 C 0.381644 -0.113781 0.361196 4.761491 0.593608 -0.027943 5 C -0.063383 0.009142 -0.042920 0.593608 5.300032 0.359474 6 H 0.004457 -0.000073 -0.004643 -0.027943 0.359474 0.531818 7 Cl -0.003133 -0.000075 0.004296 -0.069138 0.235018 -0.051299 8 H 0.003416 -0.035354 0.360694 -0.029761 -0.002046 0.000271 9 H 0.010113 -0.022825 0.359851 -0.026753 -0.004433 0.001608 10 Cl -0.051337 0.232997 -0.052370 0.005424 -0.000516 0.000005 11 H -0.031590 0.365505 -0.031781 0.000866 -0.000190 0.000006 12 H 0.362792 -0.023978 0.009737 -0.025799 -0.005864 -0.000039 13 H 0.360909 -0.035173 0.004049 -0.029592 -0.001529 -0.000093 7 8 9 10 11 12 1 C -0.003133 0.003416 0.010113 -0.051337 -0.031590 0.362792 2 C -0.000075 -0.035354 -0.022825 0.232997 0.365505 -0.023978 3 C 0.004296 0.360694 0.359851 -0.052370 -0.031781 0.009737 4 C -0.069138 -0.029761 -0.026753 0.005424 0.000866 -0.025799 5 C 0.235018 -0.002046 -0.004433 -0.000516 -0.000190 -0.005864 6 H -0.051299 0.000271 0.001608 0.000005 0.000006 -0.000039 7 Cl 16.906160 -0.000035 -0.000025 0.000008 0.000005 0.003553 8 H -0.000035 0.539003 -0.029040 0.001859 0.004172 -0.000329 9 H -0.000025 -0.029040 0.544225 0.002596 -0.004688 -0.000411 10 Cl 0.000008 0.001859 0.002596 16.978674 -0.045295 0.002508 11 H 0.000005 0.004172 -0.004688 -0.045295 0.545241 -0.004670 12 H 0.003553 -0.000329 -0.000411 0.002508 -0.004670 0.531562 13 H 0.001008 0.001631 -0.000317 0.001599 0.004094 -0.028198 13 1 C 0.360909 2 C -0.035173 3 C 0.004049 4 C -0.029592 5 C -0.001529 6 H -0.000093 7 Cl 0.001008 8 H 0.001631 9 H -0.000317 10 Cl 0.001599 11 H 0.004094 12 H -0.028198 13 H 0.534151 Mulliken charges: 1 1 C -0.305853 2 C -0.233177 3 C -0.307608 4 C 0.218539 5 C -0.376392 6 H 0.186450 7 Cl -0.026343 8 H 0.185518 9 H 0.170099 10 Cl -0.076153 11 H 0.198325 12 H 0.179136 13 H 0.187458 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.060742 2 C -0.034852 3 C 0.048009 4 C 0.218539 5 C -0.189942 7 Cl -0.026343 10 Cl -0.076153 Electronic spatial extent (au): = 1616.3327 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2951 Y= 1.3253 Z= 0.6168 Tot= 1.4913 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.4059 YY= -51.6908 ZZ= -54.3799 XY= 0.6546 XZ= -0.7229 YZ= -0.0599 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.9137 YY= 5.8014 ZZ= 3.1123 XY= 0.6546 XZ= -0.7229 YZ= -0.0599 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.3139 YYY= 1.5518 ZZZ= 1.2930 XYY= 5.0822 XXY= 4.5228 XXZ= 0.0148 XZZ= -4.1036 YZZ= -1.4309 YYZ= 0.1520 XYZ= -0.6727 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1811.2321 YYYY= -228.6592 ZZZZ= -87.7355 XXXY= -1.7823 XXXZ= 9.2534 YYYX= -0.3936 YYYZ= 1.0321 ZZZX= -1.2017 ZZZY= 0.1078 XXYY= -317.1947 XXZZ= -307.2587 YYZZ= -53.5696 XXYZ= 0.8779 YYXZ= 1.1539 ZZXY= -2.1872 N-N= 3.911038654757D+02 E-N=-3.418478946845D+03 KE= 1.109773341012D+03 B after Tr= 0.092499 0.682096 -0.142385 Rot= 0.997632 -0.022799 0.007472 0.064455 Ang= -7.89 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 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 Cl,5,B6,4,A5,3,D4,0 H,3,B7,2,A6,1,D5,0 H,3,B8,2,A7,1,D6,0 Cl,2,B9,1,A8,4,D7,0 H,2,B10,1,A9,4,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 Variables: B1=1.55076521 B2=1.55071381 B3=1.52321036 B4=1.3259514 B5=1.08389929 B6=1.75326209 B7=1.09616918 B8=1.09412133 B9=1.80602319 B10=1.09018526 B11=1.09389864 B12=1.09630196 A1=90.07152256 A2=86.48131079 A3=132.39885052 A4=124.21571447 A5=122.62258841 A6=111.46162402 A7=117.2383604 A8=117.58899926 A9=112.52267134 A10=117.37834795 A11=111.89948921 D1=-15.43616771 D2=-156.9584502 D3=-4.65444696 D4=175.49958382 D5=97.23971349 D6=-135.95028533 D7=136.81080807 D8=-99.05751694 D9=135.42054468 D10=-97.41953205 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C5H6Cl2\BESSELMAN\30-Sep-201 9\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C5H6Cl2 (R)\\0,1\C, 0.0308383505,0.229873763,0.0099032041\C,0.0345222276,-0.1055895187,1.5 239453316\C,1.5536971374,0.1985610062,1.5896217024\C,1.5416200067,0.11 05998256,0.0690011765\C,2.4927330294,-0.1425599114,-0.8195039009\H,3.5 395866731,-0.2737587,-0.5710647847\Cl,2.1669001171,-0.2946911587,-2.53 54925253\H,1.7436854241,1.2172504802,1.9470613246\H,2.1808052162,-0.50 1490993,2.1497682438\Cl,-1.0527859038,0.8579874959,2.596792077\H,-0.19 07337508,-1.1540955893,1.7199011139\H,-0.5113629833,-0.4492480274,-0.6 544954234\H,-0.3012088041,1.2571882565,-0.1804848577\\Version=ES64L-G1 6RevC.01\State=1-A\HF=-1114.491826\RMSD=3.668e-09\RMSF=2.513e-05\Dipol e=0.4540736,-0.3007787,0.2181253\Quadrupole=1.6021395,1.9059522,-3.508 0917,0.8914362,4.6246217,-1.7409722\PG=C01 [X(C5H6Cl2)]\\@ The archive entry for this job was punched. DO NOT LET SELFISH MEN OR GREEDY INTERESTS SKIN YOUR COUNTRY OF ITS BEAUTY, ITS RICHES, OR ITS ROMANCE. -- THEODORE ROOSEVELT Job cpu time: 0 days 0 hours 12 minutes 51.9 seconds. Elapsed time: 0 days 0 hours 12 minutes 52.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 30 07:30:40 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/417782/Gau-29566.chk" ----------- C5H6Cl2 (R) ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0308383505,0.229873763,0.0099032041 C,0,0.0345222276,-0.1055895187,1.5239453316 C,0,1.5536971374,0.1985610062,1.5896217024 C,0,1.5416200067,0.1105998256,0.0690011765 C,0,2.4927330294,-0.1425599114,-0.8195039009 H,0,3.5395866731,-0.2737587,-0.5710647847 Cl,0,2.1669001171,-0.2946911587,-2.5354925253 H,0,1.7436854241,1.2172504802,1.9470613246 H,0,2.1808052162,-0.501490993,2.1497682438 Cl,0,-1.0527859038,0.8579874959,2.596792077 H,0,-0.1907337508,-1.1540955893,1.7199011139 H,0,-0.5113629833,-0.4492480274,-0.6544954234 H,0,-0.3012088041,1.2571882565,-0.1804848577 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5508 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5166 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0939 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.0963 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5507 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.806 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.0902 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5232 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.0962 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0941 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.326 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0839 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.7533 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 86.7081 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 117.3783 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 111.8995 calculate D2E/DX2 analytically ! ! A4 A(4,1,12) 117.9428 calculate D2E/DX2 analytically ! ! A5 A(4,1,13) 112.4683 calculate D2E/DX2 analytically ! ! A6 A(12,1,13) 109.0357 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 90.0715 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 117.589 calculate D2E/DX2 analytically ! ! A9 A(1,2,11) 112.5227 calculate D2E/DX2 analytically ! ! A10 A(3,2,10) 117.3869 calculate D2E/DX2 analytically ! ! A11 A(3,2,11) 112.5472 calculate D2E/DX2 analytically ! ! A12 A(10,2,11) 106.3776 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 86.4813 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 111.4616 calculate D2E/DX2 analytically ! ! A15 A(2,3,9) 117.2384 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 112.3687 calculate D2E/DX2 analytically ! ! A17 A(4,3,9) 118.5996 calculate D2E/DX2 analytically ! ! A18 A(8,3,9) 109.1671 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 92.4219 calculate D2E/DX2 analytically ! ! A20 A(1,4,5) 134.7038 calculate D2E/DX2 analytically ! ! A21 A(3,4,5) 132.3989 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 124.2157 calculate D2E/DX2 analytically ! ! A23 A(4,5,7) 122.6226 calculate D2E/DX2 analytically ! ! A24 A(6,5,7) 113.1615 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 15.501 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 136.8108 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,11) -99.0575 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,3) 135.4205 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,10) -103.2697 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,11) 20.862 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) -97.4195 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,10) 23.8902 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,11) 148.0219 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -15.8026 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,5) 156.6791 calculate D2E/DX2 analytically ! ! D12 D(12,1,4,3) -135.2026 calculate D2E/DX2 analytically ! ! D13 D(12,1,4,5) 37.2791 calculate D2E/DX2 analytically ! ! D14 D(13,1,4,3) 96.5619 calculate D2E/DX2 analytically ! ! D15 D(13,1,4,5) -90.9564 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -15.4362 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) 97.2397 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,9) -135.9503 calculate D2E/DX2 analytically ! ! D19 D(10,2,3,4) -136.9182 calculate D2E/DX2 analytically ! ! D20 D(10,2,3,8) -24.2424 calculate D2E/DX2 analytically ! ! D21 D(10,2,3,9) 102.5676 calculate D2E/DX2 analytically ! ! D22 D(11,2,3,4) 99.1001 calculate D2E/DX2 analytically ! ! D23 D(11,2,3,8) -148.224 calculate D2E/DX2 analytically ! ! D24 D(11,2,3,9) -21.414 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,1) 15.807 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) -156.9585 calculate D2E/DX2 analytically ! ! D27 D(8,3,4,1) -95.9759 calculate D2E/DX2 analytically ! ! D28 D(8,3,4,5) 91.2586 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 135.066 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,5) -37.6994 calculate D2E/DX2 analytically ! ! D31 D(1,4,5,6) -174.4581 calculate D2E/DX2 analytically ! ! D32 D(1,4,5,7) 5.696 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,6) -4.6544 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,7) 175.4996 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030838 0.229874 0.009903 2 6 0 0.034522 -0.105590 1.523945 3 6 0 1.553697 0.198561 1.589622 4 6 0 1.541620 0.110600 0.069001 5 6 0 2.492733 -0.142560 -0.819504 6 1 0 3.539587 -0.273759 -0.571065 7 17 0 2.166900 -0.294691 -2.535493 8 1 0 1.743685 1.217250 1.947061 9 1 0 2.180805 -0.501491 2.149768 10 17 0 -1.052786 0.857987 2.596792 11 1 0 -0.190734 -1.154096 1.719901 12 1 0 -0.511363 -0.449248 -0.654495 13 1 0 -0.301209 1.257188 -0.180485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550765 0.000000 3 C 2.194445 1.550714 0.000000 4 C 1.516634 2.105931 1.523210 0.000000 5 C 2.624414 3.396457 2.608072 1.325951 0.000000 6 H 3.592003 4.086909 2.972442 2.132906 1.083899 7 Cl 3.364070 4.589317 4.199510 2.708989 1.753262 8 H 2.767912 2.202311 1.096169 2.189204 3.172387 9 H 3.120300 2.270446 1.094121 2.261151 3.007110 10 Cl 2.874154 1.806023 2.871061 3.698548 5.024229 11 H 2.211008 1.090185 2.211265 2.706654 3.830506 12 H 1.093899 2.271937 3.117722 2.247580 3.024215 13 H 1.096302 2.207931 2.773922 2.184703 3.189632 6 7 8 9 10 6 H 0.000000 7 Cl 2.396598 0.000000 8 H 3.433559 4.749565 0.000000 9 H 3.049767 4.689843 1.785003 0.000000 10 Cl 5.692631 6.167284 2.893350 3.536117 0.000000 11 H 4.465289 4.940181 3.068691 2.496973 2.358082 12 H 4.055607 3.276451 3.824991 3.887723 3.545825 13 H 4.153079 3.747793 2.951210 3.831896 2.904737 11 12 13 11 H 0.000000 12 H 2.497473 0.000000 13 H 3.072127 1.783473 0.000000 Stoichiometry C5H6Cl2 Framework group C1[X(C5H6Cl2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.229058 -0.831161 0.040763 2 6 0 -1.418947 0.044786 0.511669 3 6 0 -0.702521 1.310553 -0.026178 4 6 0 0.559176 0.458876 -0.080362 5 6 0 1.848328 0.768867 -0.068455 6 1 0 2.231605 1.782600 -0.085236 7 17 0 3.112154 -0.445619 -0.027270 8 1 0 -1.065061 1.583058 -1.024122 9 1 0 -0.707893 2.198639 0.612865 10 17 0 -3.052700 -0.333231 -0.158908 11 1 0 -1.526665 0.054578 1.596475 12 1 0 0.139178 -1.593773 0.733180 13 1 0 -0.423748 -1.296179 -0.932752 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8509638 0.6659688 0.6213355 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 268 primitive gaussians, 125 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 391.1038654757 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 125 RedAO= T EigKep= 2.16D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/417782/Gau-29566.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=32013069. 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) = -1114.49182603 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 125 NBasis= 125 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 125 NOA= 35 NOB= 35 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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=1111111111111 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=32018566. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 7.50D-15 2.38D-09 XBig12= 9.68D+01 6.49D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 7.50D-15 2.38D-09 XBig12= 1.05D+01 7.96D-01. 39 vectors produced by pass 2 Test12= 7.50D-15 2.38D-09 XBig12= 1.22D-01 4.84D-02. 39 vectors produced by pass 3 Test12= 7.50D-15 2.38D-09 XBig12= 8.68D-04 4.92D-03. 39 vectors produced by pass 4 Test12= 7.50D-15 2.38D-09 XBig12= 9.88D-07 1.08D-04. 26 vectors produced by pass 5 Test12= 7.50D-15 2.38D-09 XBig12= 7.08D-10 3.64D-06. 4 vectors produced by pass 6 Test12= 7.50D-15 2.38D-09 XBig12= 6.42D-13 1.29D-07. 1 vectors produced by pass 7 Test12= 7.50D-15 2.38D-09 XBig12= 6.44D-16 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 226 with 42 vectors. Isotropic polarizability for W= 0.000000 71.52 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.55158-101.53783 -10.26348 -10.24794 -10.22047 Alpha occ. eigenvalues -- -10.21617 -10.21271 -9.46791 -9.45426 -7.23176 Alpha occ. eigenvalues -- -7.22230 -7.22183 -7.21803 -7.20852 -7.20841 Alpha occ. eigenvalues -- -0.90049 -0.86629 -0.81878 -0.71844 -0.69420 Alpha occ. eigenvalues -- -0.60683 -0.54534 -0.51441 -0.48529 -0.45947 Alpha occ. eigenvalues -- -0.41636 -0.40140 -0.39527 -0.37334 -0.35623 Alpha occ. eigenvalues -- -0.34758 -0.31500 -0.29829 -0.29642 -0.25219 Alpha virt. eigenvalues -- -0.01835 0.03007 0.04382 0.09107 0.10849 Alpha virt. eigenvalues -- 0.12859 0.13579 0.13907 0.16213 0.18063 Alpha virt. eigenvalues -- 0.19815 0.26441 0.30046 0.33135 0.37904 Alpha virt. eigenvalues -- 0.39247 0.42006 0.42568 0.44437 0.44754 Alpha virt. eigenvalues -- 0.46139 0.46994 0.48886 0.51702 0.53165 Alpha virt. eigenvalues -- 0.54318 0.55511 0.60335 0.61016 0.65754 Alpha virt. eigenvalues -- 0.69178 0.72150 0.72634 0.73640 0.80358 Alpha virt. eigenvalues -- 0.82465 0.83356 0.83737 0.84513 0.85720 Alpha virt. eigenvalues -- 0.86509 0.88099 0.88117 0.89511 0.90240 Alpha virt. eigenvalues -- 0.91608 0.91935 0.99463 0.99566 1.01639 Alpha virt. eigenvalues -- 1.06953 1.07944 1.09673 1.17251 1.27041 Alpha virt. eigenvalues -- 1.30454 1.38440 1.54070 1.56538 1.60280 Alpha virt. eigenvalues -- 1.68007 1.70349 1.71942 1.85609 1.86212 Alpha virt. eigenvalues -- 1.89524 1.91845 2.02161 2.05715 2.06645 Alpha virt. eigenvalues -- 2.10824 2.13289 2.16615 2.27966 2.30568 Alpha virt. eigenvalues -- 2.31954 2.34610 2.45091 2.54310 2.59434 Alpha virt. eigenvalues -- 2.61350 2.90780 2.99745 4.02766 4.08560 Alpha virt. eigenvalues -- 4.24535 4.30498 4.32889 4.37787 4.65311 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.188800 0.317309 -0.174143 0.381644 -0.063383 0.004457 2 C 0.317309 5.222157 0.317327 -0.113781 0.009142 -0.000073 3 C -0.174143 0.317327 5.196315 0.361196 -0.042920 -0.004643 4 C 0.381644 -0.113781 0.361196 4.761491 0.593608 -0.027943 5 C -0.063383 0.009142 -0.042920 0.593608 5.300032 0.359474 6 H 0.004457 -0.000073 -0.004643 -0.027943 0.359474 0.531818 7 Cl -0.003133 -0.000075 0.004296 -0.069138 0.235018 -0.051299 8 H 0.003416 -0.035354 0.360694 -0.029761 -0.002046 0.000271 9 H 0.010113 -0.022825 0.359852 -0.026753 -0.004433 0.001608 10 Cl -0.051337 0.232997 -0.052370 0.005424 -0.000516 0.000005 11 H -0.031590 0.365505 -0.031781 0.000866 -0.000190 0.000006 12 H 0.362792 -0.023978 0.009737 -0.025799 -0.005864 -0.000039 13 H 0.360909 -0.035173 0.004049 -0.029592 -0.001529 -0.000093 7 8 9 10 11 12 1 C -0.003133 0.003416 0.010113 -0.051337 -0.031590 0.362792 2 C -0.000075 -0.035354 -0.022825 0.232997 0.365505 -0.023978 3 C 0.004296 0.360694 0.359852 -0.052370 -0.031781 0.009737 4 C -0.069138 -0.029761 -0.026753 0.005424 0.000866 -0.025799 5 C 0.235018 -0.002046 -0.004433 -0.000516 -0.000190 -0.005864 6 H -0.051299 0.000271 0.001608 0.000005 0.000006 -0.000039 7 Cl 16.906160 -0.000035 -0.000025 0.000008 0.000005 0.003553 8 H -0.000035 0.539003 -0.029040 0.001859 0.004172 -0.000329 9 H -0.000025 -0.029040 0.544225 0.002596 -0.004688 -0.000411 10 Cl 0.000008 0.001859 0.002596 16.978674 -0.045295 0.002508 11 H 0.000005 0.004172 -0.004688 -0.045295 0.545241 -0.004670 12 H 0.003553 -0.000329 -0.000411 0.002508 -0.004670 0.531562 13 H 0.001008 0.001631 -0.000317 0.001599 0.004094 -0.028198 13 1 C 0.360909 2 C -0.035173 3 C 0.004049 4 C -0.029592 5 C -0.001529 6 H -0.000093 7 Cl 0.001008 8 H 0.001631 9 H -0.000317 10 Cl 0.001599 11 H 0.004094 12 H -0.028198 13 H 0.534151 Mulliken charges: 1 1 C -0.305853 2 C -0.233177 3 C -0.307607 4 C 0.218539 5 C -0.376393 6 H 0.186450 7 Cl -0.026343 8 H 0.185518 9 H 0.170098 10 Cl -0.076153 11 H 0.198325 12 H 0.179136 13 H 0.187458 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.060742 2 C -0.034852 3 C 0.048009 4 C 0.218539 5 C -0.189942 7 Cl -0.026343 10 Cl -0.076153 APT charges: 1 1 C 0.044808 2 C 0.493940 3 C 0.057977 4 C -0.062969 5 C 0.305534 6 H 0.017819 7 Cl -0.347957 8 H -0.010511 9 H -0.036090 10 Cl -0.403270 11 H -0.043913 12 H -0.019072 13 H 0.003705 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.029440 2 C 0.450027 3 C 0.011376 4 C -0.062969 5 C 0.323352 7 Cl -0.347957 10 Cl -0.403270 Electronic spatial extent (au): = 1616.3327 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2951 Y= 1.3253 Z= 0.6168 Tot= 1.4913 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.4059 YY= -51.6908 ZZ= -54.3799 XY= 0.6546 XZ= -0.7229 YZ= -0.0599 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.9137 YY= 5.8014 ZZ= 3.1123 XY= 0.6546 XZ= -0.7229 YZ= -0.0599 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.3139 YYY= 1.5518 ZZZ= 1.2930 XYY= 5.0822 XXY= 4.5228 XXZ= 0.0148 XZZ= -4.1036 YZZ= -1.4309 YYZ= 0.1520 XYZ= -0.6727 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1811.2320 YYYY= -228.6592 ZZZZ= -87.7355 XXXY= -1.7823 XXXZ= 9.2534 YYYX= -0.3936 YYYZ= 1.0321 ZZZX= -1.2017 ZZZY= 0.1078 XXYY= -317.1947 XXZZ= -307.2587 YYZZ= -53.5696 XXYZ= 0.8779 YYXZ= 1.1539 ZZXY= -2.1872 N-N= 3.911038654757D+02 E-N=-3.418478947781D+03 KE= 1.109773340988D+03 Exact polarizability: 108.392 -1.192 61.732 3.546 0.316 44.440 Approx polarizability: 144.468 -1.735 88.886 7.877 0.937 66.240 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 --- -5.6640 -1.6884 -0.6425 -0.0047 -0.0044 -0.0043 Low frequencies --- 58.7119 117.6923 213.6544 Diagonal vibrational polarizability: 11.0968933 5.4275280 12.0081189 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 -- 58.7116 117.6923 213.6544 Red. masses -- 4.6101 10.6716 4.2429 Frc consts -- 0.0094 0.0871 0.1141 IR Inten -- 1.4498 1.8064 0.9531 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.36 -0.16 -0.25 0.09 -0.03 0.06 0.03 2 6 -0.07 0.05 0.12 -0.10 -0.10 0.01 -0.05 0.10 -0.11 3 6 -0.01 0.02 0.12 0.04 -0.21 -0.01 0.02 0.04 -0.17 4 6 -0.01 0.01 0.17 -0.03 -0.32 0.04 0.05 0.04 0.20 5 6 -0.01 -0.00 -0.06 -0.06 -0.17 -0.03 0.06 0.00 0.32 6 1 0.00 -0.01 -0.25 -0.30 -0.08 -0.10 0.08 -0.01 0.42 7 17 -0.02 -0.02 -0.12 0.29 0.20 -0.02 0.06 -0.03 -0.10 8 1 0.03 0.04 0.11 0.09 -0.22 -0.03 0.28 -0.21 -0.34 9 1 -0.01 0.02 0.12 0.12 -0.18 -0.05 -0.19 0.18 -0.38 10 17 0.06 -0.02 -0.16 -0.16 0.19 -0.02 -0.08 -0.06 0.03 11 1 -0.27 0.13 0.10 -0.14 -0.06 0.01 -0.02 0.23 -0.11 12 1 -0.02 0.17 0.54 -0.27 -0.25 0.16 -0.17 0.00 0.04 13 1 0.10 -0.20 0.44 -0.17 -0.29 0.11 0.09 0.13 -0.03 4 5 6 A A A Frequencies -- 273.9352 324.9650 417.8535 Red. masses -- 4.7227 4.5517 2.0048 Frc consts -- 0.2088 0.2832 0.2062 IR Inten -- 1.0718 2.7683 6.7267 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.14 -0.05 -0.23 -0.02 -0.03 -0.07 0.02 -0.05 2 6 -0.10 0.16 -0.01 -0.01 0.15 0.13 -0.02 -0.01 0.04 3 6 0.05 0.19 0.13 0.04 0.04 -0.05 -0.05 -0.05 -0.02 4 6 -0.01 0.04 -0.02 -0.10 -0.13 -0.14 -0.00 0.00 0.22 5 6 0.04 -0.09 -0.16 -0.12 -0.11 0.17 -0.00 -0.00 -0.12 6 1 0.07 -0.11 -0.26 -0.22 -0.06 0.41 -0.00 -0.01 -0.37 7 17 0.15 -0.04 0.04 -0.02 0.04 -0.03 -0.00 0.00 0.01 8 1 0.05 0.49 0.21 -0.08 -0.01 -0.02 0.08 -0.32 -0.14 9 1 0.20 0.04 0.35 0.26 0.10 -0.13 -0.22 0.10 -0.23 10 17 -0.08 -0.14 -0.00 0.19 -0.02 -0.01 0.06 0.01 0.00 11 1 -0.13 0.12 -0.01 0.02 0.22 0.13 0.03 -0.01 0.05 12 1 -0.25 0.02 -0.14 -0.20 -0.08 -0.12 -0.21 -0.31 -0.34 13 1 -0.23 0.25 -0.09 -0.56 0.02 0.02 -0.07 0.45 -0.26 7 8 9 A A A Frequencies -- 433.5668 554.2457 729.5049 Red. masses -- 3.8139 3.4226 4.5675 Frc consts -- 0.4224 0.6195 1.4321 IR Inten -- 6.2405 12.3613 41.5106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.10 -0.00 0.01 0.04 0.01 -0.23 -0.05 0.03 2 6 0.04 0.07 -0.17 0.06 0.03 0.28 -0.16 -0.03 -0.09 3 6 0.29 0.03 0.02 0.15 -0.08 0.01 -0.03 -0.16 0.02 4 6 0.08 -0.15 0.13 0.13 -0.02 -0.09 0.14 0.01 -0.09 5 6 0.01 0.01 -0.05 0.11 0.09 0.00 0.13 0.37 -0.01 6 1 -0.12 0.06 -0.18 0.09 0.10 0.10 0.19 0.36 0.15 7 17 -0.14 0.08 0.00 -0.04 0.01 -0.00 0.02 -0.06 0.00 8 1 0.50 0.34 0.02 -0.03 -0.40 -0.02 -0.01 0.05 0.07 9 1 0.40 -0.11 0.22 0.29 0.15 -0.31 -0.06 -0.28 0.18 10 17 -0.01 -0.03 0.03 -0.11 -0.03 -0.06 0.05 0.01 0.03 11 1 0.06 0.11 -0.17 -0.09 0.02 0.26 -0.18 0.02 -0.09 12 1 -0.27 -0.17 0.05 0.14 -0.18 -0.30 -0.48 -0.08 0.14 13 1 0.11 -0.04 -0.06 -0.36 0.28 -0.04 -0.26 -0.13 0.08 10 11 12 A A A Frequencies -- 777.5208 823.9392 856.3986 Red. masses -- 1.3686 5.3313 1.2910 Frc consts -- 0.4875 2.1324 0.5578 IR Inten -- 12.0375 22.6790 10.0746 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.06 0.04 -0.20 -0.03 0.06 0.00 0.07 2 6 -0.03 0.01 -0.01 0.16 0.06 0.06 -0.02 0.01 -0.01 3 6 0.03 0.00 0.07 0.05 0.15 -0.02 -0.04 -0.04 -0.06 4 6 0.01 0.01 0.03 -0.17 -0.03 0.11 0.00 -0.01 0.02 5 6 0.02 -0.04 -0.12 -0.28 0.32 -0.09 0.01 -0.03 -0.08 6 1 0.02 -0.03 0.69 -0.37 0.37 0.35 -0.00 -0.01 0.64 7 17 -0.01 0.01 0.01 0.09 -0.10 0.01 -0.00 0.00 0.00 8 1 0.15 -0.35 -0.07 0.13 0.04 -0.07 0.03 0.30 0.01 9 1 -0.14 0.22 -0.23 0.19 0.21 -0.11 -0.05 -0.25 0.23 10 17 0.01 -0.00 0.00 -0.03 -0.01 -0.02 0.00 0.00 0.00 11 1 0.00 -0.16 -0.01 0.23 0.08 0.07 -0.10 0.32 -0.02 12 1 -0.03 0.25 0.20 0.14 -0.16 -0.04 0.16 -0.23 -0.23 13 1 0.06 -0.29 0.08 0.01 -0.15 -0.04 -0.13 0.31 -0.04 13 14 15 A A A Frequencies -- 875.0675 980.5155 1003.6107 Red. masses -- 3.0524 2.8880 3.4652 Frc consts -- 1.3771 1.6359 2.0564 IR Inten -- 87.8794 2.8178 6.6348 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.17 0.02 0.11 -0.02 -0.11 -0.09 0.27 0.07 2 6 0.26 0.05 0.01 -0.02 0.28 -0.02 0.27 -0.00 -0.08 3 6 -0.16 0.11 0.00 -0.09 -0.14 0.14 0.04 -0.20 0.03 4 6 0.08 0.02 0.01 0.04 -0.12 -0.01 -0.03 -0.02 -0.02 5 6 0.14 -0.04 -0.01 -0.01 0.02 0.02 -0.12 0.00 -0.01 6 1 0.22 -0.06 0.09 -0.14 0.06 -0.27 -0.28 0.06 0.09 7 17 -0.02 0.03 -0.00 -0.00 -0.01 0.00 0.01 -0.02 0.00 8 1 -0.27 0.09 0.04 0.15 -0.23 0.03 -0.00 -0.15 0.06 9 1 -0.47 0.03 0.12 -0.45 -0.12 0.09 -0.10 -0.32 0.18 10 17 -0.03 -0.01 -0.02 -0.00 -0.01 -0.00 -0.03 -0.00 -0.01 11 1 0.33 0.09 0.01 -0.05 0.51 -0.03 0.41 -0.07 -0.07 12 1 -0.40 -0.23 0.12 0.31 0.15 -0.03 -0.39 0.25 0.19 13 1 -0.25 -0.19 0.06 -0.05 -0.20 0.01 0.03 0.29 0.04 16 17 18 A A A Frequencies -- 1061.5701 1064.1046 1119.4888 Red. masses -- 1.3266 1.9500 2.7634 Frc consts -- 0.8808 1.3010 2.0405 IR Inten -- 1.7268 5.7670 1.2455 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.03 0.03 -0.02 0.14 0.00 -0.14 0.01 2 6 0.03 -0.08 0.02 0.02 -0.04 -0.13 0.01 0.10 -0.04 3 6 0.06 -0.02 -0.02 0.04 0.07 0.13 0.08 -0.16 0.06 4 6 -0.04 0.10 0.02 -0.01 0.00 -0.14 -0.12 0.27 -0.02 5 6 -0.01 -0.01 0.01 -0.03 -0.00 0.02 -0.05 -0.05 0.00 6 1 0.11 -0.06 -0.15 -0.08 0.01 -0.04 0.51 -0.26 0.02 7 17 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 8 1 0.51 0.12 -0.14 0.25 -0.34 -0.06 -0.12 -0.22 0.11 9 1 -0.29 -0.13 0.13 -0.39 0.31 -0.20 0.39 -0.07 -0.08 10 17 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 11 1 0.02 0.23 0.02 -0.24 -0.03 -0.17 -0.03 0.29 -0.04 12 1 0.37 0.19 -0.05 0.01 -0.36 -0.22 -0.26 -0.24 0.03 13 1 -0.48 -0.22 0.16 -0.23 0.34 0.01 0.22 0.03 -0.12 19 20 21 A A A Frequencies -- 1188.5756 1236.6545 1262.3630 Red. masses -- 1.2367 1.3563 1.3440 Frc consts -- 1.0294 1.2221 1.2619 IR Inten -- 2.3213 0.8336 6.5051 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.12 0.03 -0.02 -0.09 -0.01 0.07 2 6 -0.05 -0.01 0.10 0.00 -0.01 0.00 0.01 0.04 -0.05 3 6 -0.01 0.01 0.00 -0.12 -0.02 0.03 -0.09 -0.02 0.03 4 6 0.00 0.00 -0.09 -0.00 -0.00 -0.00 -0.01 -0.05 -0.00 5 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.02 0.03 -0.00 6 1 0.00 -0.01 0.02 0.05 -0.02 -0.02 0.38 -0.12 0.01 7 17 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 8 1 0.53 0.13 -0.16 0.47 0.12 -0.15 0.22 0.02 -0.07 9 1 -0.29 -0.03 0.06 0.46 0.10 -0.13 0.35 0.08 -0.11 10 17 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 1 0.33 0.09 0.15 0.05 -0.10 0.01 0.41 -0.25 -0.01 12 1 -0.27 -0.09 0.06 -0.44 -0.10 0.13 0.56 0.08 -0.18 13 1 0.55 0.10 -0.16 -0.45 -0.06 0.13 0.13 0.12 -0.04 22 23 24 A A A Frequencies -- 1281.4345 1322.8351 1329.3963 Red. masses -- 1.3104 1.2490 1.4058 Frc consts -- 1.2678 1.2878 1.4638 IR Inten -- 0.4053 20.0660 37.6518 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.02 0.03 -0.02 0.03 0.06 0.05 -0.01 2 6 0.03 -0.12 -0.02 -0.10 0.00 -0.04 -0.05 -0.05 -0.01 3 6 -0.06 0.02 0.06 0.03 -0.01 0.02 0.06 0.04 0.01 4 6 0.02 -0.02 -0.00 0.01 0.07 0.01 -0.03 -0.11 0.01 5 6 0.03 -0.00 0.00 0.04 -0.03 0.00 -0.06 0.05 -0.00 6 1 -0.16 0.08 -0.00 -0.44 0.16 -0.01 0.71 -0.26 0.01 7 17 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 8 1 -0.03 -0.09 0.02 -0.19 -0.04 0.08 -0.26 -0.10 0.08 9 1 0.35 0.18 -0.15 0.01 0.03 -0.04 -0.20 0.03 0.03 10 17 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 11 1 -0.02 0.83 -0.03 0.79 0.04 0.06 0.36 0.28 0.04 12 1 0.04 0.08 -0.00 0.04 -0.09 -0.05 -0.18 -0.00 0.05 13 1 0.21 -0.02 -0.05 -0.25 -0.03 0.09 -0.18 -0.01 0.07 25 26 27 A A A Frequencies -- 1485.5295 1505.6067 1753.3213 Red. masses -- 1.0887 1.1120 9.5290 Frc consts -- 1.4155 1.4852 17.2593 IR Inten -- 6.0235 3.2665 29.0896 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.01 -0.01 0.06 0.01 -0.06 -0.06 -0.00 2 6 0.00 -0.01 0.00 0.02 0.00 0.00 -0.04 -0.01 0.00 3 6 0.02 -0.05 0.02 0.02 -0.07 0.02 -0.07 0.02 -0.01 4 6 0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.67 0.17 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.53 -0.08 -0.01 6 1 0.00 0.00 -0.00 0.02 -0.01 -0.00 0.05 -0.42 0.01 7 17 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 8 1 -0.05 0.43 0.16 -0.05 0.51 0.19 -0.09 0.03 0.01 9 1 -0.16 0.24 -0.35 -0.17 0.26 -0.42 0.11 0.03 0.00 10 17 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 11 1 -0.00 0.01 0.00 -0.03 -0.01 -0.01 0.06 0.01 0.02 12 1 0.04 0.36 0.40 -0.03 -0.29 -0.34 0.11 0.01 0.00 13 1 -0.15 0.47 -0.22 0.14 -0.40 0.19 -0.06 -0.06 0.01 28 29 30 A A A Frequencies -- 3067.8183 3072.7588 3121.5489 Red. masses -- 1.0596 1.0619 1.1036 Frc consts -- 5.8753 5.9071 6.3358 IR Inten -- 15.4694 3.5696 5.2035 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 0.02 0.00 -0.05 -0.03 -0.01 0.02 -0.04 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 3 6 -0.02 0.04 -0.03 -0.01 0.03 -0.02 -0.01 -0.04 -0.07 4 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 6 1 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 7 17 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 8 1 0.23 -0.16 0.64 0.16 -0.11 0.44 0.14 -0.11 0.36 9 1 -0.00 -0.33 -0.26 -0.00 -0.23 -0.18 -0.00 0.56 0.41 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.04 -0.00 -0.38 12 1 0.09 -0.18 0.18 -0.13 0.27 -0.26 0.13 -0.27 0.25 13 1 -0.09 -0.20 -0.44 0.13 0.29 0.64 0.04 0.09 0.18 31 32 33 A A A Frequencies -- 3128.1341 3149.0608 3234.2921 Red. masses -- 1.1041 1.0916 1.0937 Frc consts -- 6.3655 6.3779 6.7408 IR Inten -- 11.3988 16.6969 6.4936 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.07 -0.01 0.01 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.01 -0.00 -0.08 -0.00 0.00 0.00 3 6 -0.01 -0.02 -0.04 -0.00 -0.01 -0.02 -0.00 -0.00 0.00 4 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 5 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 -0.08 0.00 6 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.37 0.93 -0.01 7 17 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 8 1 0.09 -0.07 0.24 0.05 -0.04 0.14 -0.00 0.00 -0.00 9 1 -0.00 0.36 0.26 0.00 0.17 0.13 -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 1 -0.01 -0.00 0.12 -0.10 0.01 0.91 0.00 0.00 -0.00 12 1 -0.25 0.52 -0.47 0.09 -0.17 0.16 0.00 -0.00 0.00 13 1 -0.07 -0.18 -0.35 0.02 0.07 0.14 -0.00 -0.00 -0.01 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 17 and mass 34.96885 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 135.98466 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 263.428804 2709.948413 2904.616103 X 0.999995 0.001873 -0.002526 Y -0.001888 0.999979 -0.006141 Z 0.002515 0.006146 0.999978 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.32879 0.03196 0.02982 Rotational constants (GHZ): 6.85096 0.66597 0.62134 Zero-point vibrational energy 256154.4 (Joules/Mol) 61.22238 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 84.47 169.33 307.40 394.13 467.55 (Kelvin) 601.20 623.81 797.44 1049.59 1118.68 1185.46 1232.17 1259.03 1410.74 1443.97 1527.36 1531.01 1610.69 1710.10 1779.27 1816.26 1843.70 1903.26 1912.70 2137.35 2166.23 2522.64 4413.91 4421.01 4491.21 4500.69 4530.80 4653.42 Zero-point correction= 0.097564 (Hartree/Particle) Thermal correction to Energy= 0.104682 Thermal correction to Enthalpy= 0.105627 Thermal correction to Gibbs Free Energy= 0.064688 Sum of electronic and zero-point Energies= -1114.394262 Sum of electronic and thermal Energies= -1114.387144 Sum of electronic and thermal Enthalpies= -1114.386199 Sum of electronic and thermal Free Energies= -1114.427138 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.689 25.005 86.162 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.634 Rotational 0.889 2.981 29.118 Vibrational 63.912 19.043 16.410 Vibration 1 0.596 1.974 4.500 Vibration 2 0.608 1.935 3.138 Vibration 3 0.644 1.820 2.012 Vibration 4 0.676 1.721 1.571 Vibration 5 0.709 1.626 1.285 Vibration 6 0.781 1.431 0.899 Vibration 7 0.794 1.397 0.847 Vibration 8 0.910 1.130 0.535 Q Log10(Q) Ln(Q) Total Bot 0.176016D-29 -29.754448 -68.512149 Total V=0 0.132394D+16 15.121867 34.819386 Vib (Bot) 0.547849D-43 -43.261339 -99.612914 Vib (Bot) 1 0.351776D+01 0.546266 1.257823 Vib (Bot) 2 0.173729D+01 0.239872 0.552326 Vib (Bot) 3 0.928242D+00 -0.032339 -0.074463 Vib (Bot) 4 0.704076D+00 -0.152380 -0.350868 Vib (Bot) 5 0.576743D+00 -0.239018 -0.550359 Vib (Bot) 6 0.420905D+00 -0.375816 -0.865348 Vib (Bot) 7 0.400752D+00 -0.397125 -0.914414 Vib (Bot) 8 0.281990D+00 -0.549766 -1.265882 Vib (V=0) 0.412075D+02 1.614977 3.718621 Vib (V=0) 1 0.405311D+01 0.607789 1.399485 Vib (V=0) 2 0.230781D+01 0.363200 0.836298 Vib (V=0) 3 0.155434D+01 0.191546 0.441051 Vib (V=0) 4 0.136355D+01 0.134672 0.310094 Vib (V=0) 5 0.126330D+01 0.101508 0.233730 Vib (V=0) 6 0.115358D+01 0.062046 0.142866 Vib (V=0) 7 0.114078D+01 0.057203 0.131714 Vib (V=0) 8 0.107404D+01 0.031019 0.071425 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.623288D+08 7.794689 17.947934 Rotational 0.515468D+06 5.712202 13.152831 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036642 0.000058019 -0.000001019 2 6 0.000010749 -0.000100514 -0.000008979 3 6 0.000001094 0.000025976 0.000031441 4 6 0.000003318 0.000026722 -0.000005375 5 6 0.000042053 0.000022170 0.000009318 6 1 -0.000004991 -0.000007312 -0.000001438 7 17 -0.000008220 -0.000026046 -0.000020012 8 1 0.000008740 0.000003541 -0.000020060 9 1 -0.000019581 -0.000012811 -0.000015817 10 17 0.000000537 0.000024898 -0.000001440 11 1 -0.000018150 -0.000006267 0.000011704 12 1 0.000026892 -0.000011595 0.000016887 13 1 -0.000005801 0.000003219 0.000004789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100514 RMS 0.000025129 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038320 RMS 0.000012511 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00164 0.00574 0.01458 0.02681 0.03143 Eigenvalues --- 0.04127 0.04304 0.04455 0.05130 0.05219 Eigenvalues --- 0.05565 0.05687 0.05827 0.06412 0.08722 Eigenvalues --- 0.08834 0.09985 0.11999 0.16842 0.18535 Eigenvalues --- 0.20466 0.20963 0.24722 0.25307 0.25731 Eigenvalues --- 0.28251 0.33589 0.33643 0.34470 0.34684 Eigenvalues --- 0.34950 0.36821 0.64296 Angle between quadratic step and forces= 60.47 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040667 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93052 0.00000 0.00000 0.00006 0.00006 2.93058 R2 2.86602 0.00002 0.00000 0.00006 0.00006 2.86609 R3 2.06717 -0.00002 0.00000 -0.00004 -0.00004 2.06713 R4 2.07171 0.00000 0.00000 -0.00002 -0.00002 2.07169 R5 2.93042 0.00001 0.00000 0.00006 0.00006 2.93048 R6 3.41289 0.00001 0.00000 0.00019 0.00019 3.41308 R7 2.06015 0.00001 0.00000 0.00001 0.00001 2.06016 R8 2.87845 0.00000 0.00000 0.00004 0.00004 2.87849 R9 2.07146 -0.00000 0.00000 -0.00003 -0.00003 2.07143 R10 2.06759 -0.00001 0.00000 -0.00003 -0.00003 2.06756 R11 2.50568 0.00003 0.00000 0.00004 0.00004 2.50573 R12 2.04827 -0.00000 0.00000 -0.00001 -0.00001 2.04826 R13 3.31319 0.00002 0.00000 0.00012 0.00012 3.31330 A1 1.51334 0.00001 0.00000 0.00004 0.00004 1.51338 A2 2.04864 -0.00002 0.00000 -0.00019 -0.00019 2.04845 A3 1.95301 0.00001 0.00000 0.00005 0.00005 1.95306 A4 2.05849 -0.00001 0.00000 -0.00041 -0.00041 2.05808 A5 1.96294 0.00000 0.00000 0.00029 0.00029 1.96323 A6 1.90303 0.00001 0.00000 0.00019 0.00019 1.90322 A7 1.57204 -0.00001 0.00000 -0.00000 -0.00000 1.57204 A8 2.05232 -0.00001 0.00000 -0.00036 -0.00036 2.05195 A9 1.96389 0.00002 0.00000 0.00035 0.00035 1.96424 A10 2.04879 -0.00000 0.00000 -0.00033 -0.00033 2.04846 A11 1.96432 0.00001 0.00000 0.00039 0.00039 1.96471 A12 1.85664 0.00000 0.00000 -0.00001 -0.00001 1.85663 A13 1.50938 0.00001 0.00000 0.00005 0.00005 1.50943 A14 1.94537 0.00001 0.00000 0.00016 0.00016 1.94554 A15 2.04620 -0.00002 0.00000 -0.00023 -0.00023 2.04597 A16 1.96120 -0.00001 0.00000 0.00006 0.00006 1.96126 A17 2.06995 -0.00001 0.00000 -0.00028 -0.00028 2.06967 A18 1.90533 0.00001 0.00000 0.00021 0.00021 1.90553 A19 1.61307 -0.00001 0.00000 0.00000 0.00000 1.61307 A20 2.35103 0.00002 0.00000 0.00001 0.00001 2.35104 A21 2.31080 -0.00001 0.00000 -0.00016 -0.00016 2.31063 A22 2.16797 0.00000 0.00000 0.00003 0.00003 2.16800 A23 2.14017 -0.00000 0.00000 -0.00001 -0.00001 2.14016 A24 1.97504 -0.00000 0.00000 -0.00002 -0.00002 1.97502 D1 0.27054 0.00001 0.00000 -0.00015 -0.00015 0.27039 D2 2.38780 -0.00001 0.00000 -0.00065 -0.00065 2.38715 D3 -1.72888 -0.00000 0.00000 -0.00065 -0.00065 -1.72953 D4 2.36353 -0.00000 0.00000 -0.00064 -0.00064 2.36289 D5 -1.80240 -0.00002 0.00000 -0.00114 -0.00114 -1.80354 D6 0.36411 -0.00001 0.00000 -0.00113 -0.00113 0.36298 D7 -1.70029 0.00000 0.00000 -0.00049 -0.00049 -1.70078 D8 0.41696 -0.00001 0.00000 -0.00099 -0.00099 0.41598 D9 2.58347 -0.00001 0.00000 -0.00098 -0.00098 2.58249 D10 -0.27581 -0.00001 0.00000 0.00015 0.00015 -0.27565 D11 2.73457 -0.00002 0.00000 -0.00102 -0.00102 2.73355 D12 -2.35973 0.00001 0.00000 0.00045 0.00045 -2.35929 D13 0.65064 -0.00000 0.00000 -0.00073 -0.00073 0.64992 D14 1.68532 -0.00000 0.00000 0.00025 0.00025 1.68558 D15 -1.58749 -0.00001 0.00000 -0.00092 -0.00092 -1.58841 D16 -0.26941 -0.00001 0.00000 0.00015 0.00015 -0.26926 D17 1.69715 -0.00002 0.00000 0.00025 0.00025 1.69740 D18 -2.37278 -0.00001 0.00000 0.00050 0.00050 -2.37228 D19 -2.38967 0.00001 0.00000 0.00068 0.00068 -2.38900 D20 -0.42311 0.00000 0.00000 0.00077 0.00077 -0.42234 D21 1.79014 0.00002 0.00000 0.00102 0.00102 1.79117 D22 1.72962 0.00000 0.00000 0.00061 0.00061 1.73023 D23 -2.58700 -0.00000 0.00000 0.00071 0.00071 -2.58629 D24 -0.37374 0.00001 0.00000 0.00096 0.00096 -0.37279 D25 0.27588 0.00001 0.00000 -0.00015 -0.00015 0.27573 D26 -2.73944 0.00001 0.00000 0.00095 0.00095 -2.73849 D27 -1.67510 -0.00001 0.00000 -0.00036 -0.00036 -1.67546 D28 1.59276 -0.00000 0.00000 0.00075 0.00075 1.59351 D29 2.35735 -0.00001 0.00000 -0.00046 -0.00046 2.35689 D30 -0.65798 -0.00000 0.00000 0.00065 0.00065 -0.65733 D31 -3.04487 0.00001 0.00000 0.00083 0.00083 -3.04403 D32 0.09941 -0.00003 0.00000 0.00009 0.00009 0.09950 D33 -0.08124 0.00000 0.00000 -0.00073 -0.00073 -0.08197 D34 3.06305 -0.00004 0.00000 -0.00148 -0.00148 3.06156 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001619 0.001800 YES RMS Displacement 0.000407 0.001200 YES Predicted change in Energy=-1.154919D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5508 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5166 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0963 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5507 -DE/DX = 0.0 ! ! R6 R(2,10) 1.806 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0902 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5232 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0962 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0941 -DE/DX = 0.0 ! ! R11 R(4,5) 1.326 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0839 -DE/DX = 0.0 ! ! R13 R(5,7) 1.7533 -DE/DX = 0.0 ! ! A1 A(2,1,4) 86.7081 -DE/DX = 0.0 ! ! A2 A(2,1,12) 117.3783 -DE/DX = 0.0 ! ! A3 A(2,1,13) 111.8995 -DE/DX = 0.0 ! ! A4 A(4,1,12) 117.9428 -DE/DX = 0.0 ! ! A5 A(4,1,13) 112.4683 -DE/DX = 0.0 ! ! A6 A(12,1,13) 109.0357 -DE/DX = 0.0 ! ! A7 A(1,2,3) 90.0715 -DE/DX = 0.0 ! ! A8 A(1,2,10) 117.589 -DE/DX = 0.0 ! ! A9 A(1,2,11) 112.5227 -DE/DX = 0.0 ! ! A10 A(3,2,10) 117.3869 -DE/DX = 0.0 ! ! A11 A(3,2,11) 112.5472 -DE/DX = 0.0 ! ! A12 A(10,2,11) 106.3776 -DE/DX = 0.0 ! ! A13 A(2,3,4) 86.4813 -DE/DX = 0.0 ! ! A14 A(2,3,8) 111.4616 -DE/DX = 0.0 ! ! A15 A(2,3,9) 117.2384 -DE/DX = 0.0 ! ! A16 A(4,3,8) 112.3687 -DE/DX = 0.0 ! ! A17 A(4,3,9) 118.5996 -DE/DX = 0.0 ! ! A18 A(8,3,9) 109.1671 -DE/DX = 0.0 ! ! A19 A(1,4,3) 92.4219 -DE/DX = 0.0 ! ! A20 A(1,4,5) 134.7038 -DE/DX = 0.0 ! ! A21 A(3,4,5) 132.3989 -DE/DX = 0.0 ! ! A22 A(4,5,6) 124.2157 -DE/DX = 0.0 ! ! A23 A(4,5,7) 122.6226 -DE/DX = 0.0 ! ! A24 A(6,5,7) 113.1615 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 15.501 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 136.8108 -DE/DX = 0.0 ! ! D3 D(4,1,2,11) -99.0575 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) 135.4205 -DE/DX = 0.0 ! ! D5 D(12,1,2,10) -103.2697 -DE/DX = 0.0 ! ! D6 D(12,1,2,11) 20.862 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -97.4195 -DE/DX = 0.0 ! ! D8 D(13,1,2,10) 23.8902 -DE/DX = 0.0 ! ! D9 D(13,1,2,11) 148.0219 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -15.8026 -DE/DX = 0.0 ! ! D11 D(2,1,4,5) 156.6791 -DE/DX = 0.0 ! ! D12 D(12,1,4,3) -135.2026 -DE/DX = 0.0 ! ! D13 D(12,1,4,5) 37.2791 -DE/DX = 0.0 ! ! D14 D(13,1,4,3) 96.5619 -DE/DX = 0.0 ! ! D15 D(13,1,4,5) -90.9564 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -15.4362 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) 97.2397 -DE/DX = 0.0 ! ! D18 D(1,2,3,9) -135.9503 -DE/DX = 0.0 ! ! D19 D(10,2,3,4) -136.9182 -DE/DX = 0.0 ! ! D20 D(10,2,3,8) -24.2424 -DE/DX = 0.0 ! ! D21 D(10,2,3,9) 102.5676 -DE/DX = 0.0 ! ! D22 D(11,2,3,4) 99.1001 -DE/DX = 0.0 ! ! D23 D(11,2,3,8) -148.224 -DE/DX = 0.0 ! ! D24 D(11,2,3,9) -21.414 -DE/DX = 0.0 ! ! D25 D(2,3,4,1) 15.807 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) -156.9585 -DE/DX = 0.0 ! ! D27 D(8,3,4,1) -95.9759 -DE/DX = 0.0 ! ! D28 D(8,3,4,5) 91.2586 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 135.066 -DE/DX = 0.0 ! ! D30 D(9,3,4,5) -37.6994 -DE/DX = 0.0 ! ! D31 D(1,4,5,6) -174.4581 -DE/DX = 0.0 ! ! D32 D(1,4,5,7) 5.696 -DE/DX = 0.0 ! ! D33 D(3,4,5,6) -4.6544 -DE/DX = 0.0 ! ! D34 D(3,4,5,7) 175.4996 -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 0.586711D+00 0.149127D+01 0.497434D+01 x 0.454073D+00 0.115414D+01 0.384980D+01 y -0.300779D+00 -0.764503D+00 -0.255011D+01 z 0.218125D+00 0.554419D+00 0.184934D+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 0.715216D+02 0.105984D+02 0.117923D+02 aniso 0.576652D+02 0.854511D+01 0.950771D+01 xx 0.731584D+02 0.108410D+02 0.120622D+02 yx -0.879027D+01 -0.130258D+01 -0.144932D+01 yy 0.475374D+02 0.704431D+01 0.783785D+01 zx -0.194388D+02 -0.288053D+01 -0.320503D+01 zy 0.107064D+02 0.158653D+01 0.176525D+01 zz 0.938689D+02 0.139099D+02 0.154769D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.14398763 0.37762300 -0.17063639 6 -2.24975580 1.33391906 1.22343920 6 -0.56225590 2.69251587 3.19674758 6 1.60074456 1.07840164 2.19597736 6 3.77438668 0.35073818 3.20802633 1 4.45381298 0.96316180 5.04071252 17 5.85401867 -1.72216247 1.67329191 1 -0.32597703 4.69886771 2.73885107 1 -1.09648333 2.50846901 5.18563040 17 -4.44970586 3.25101986 -0.54652042 1 -3.34922786 -0.20114438 2.04743309 1 0.16727077 -1.59985819 -0.77247776 1 0.63042879 1.58110454 -1.78525442 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.586711D+00 0.149127D+01 0.497434D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.586711D+00 0.149127D+01 0.497434D+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 0.715216D+02 0.105984D+02 0.117923D+02 aniso 0.576652D+02 0.854511D+01 0.950771D+01 xx 0.927132D+02 0.137387D+02 0.152863D+02 yx -0.253203D+02 -0.375208D+01 -0.417475D+01 yy 0.608563D+02 0.901797D+01 0.100338D+02 zx 0.113820D+02 0.168663D+01 0.187663D+01 zy 0.970530D+00 0.143818D+00 0.160019D+00 zz 0.609953D+02 0.903857D+01 0.100568D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C5H6Cl2\BESSELMAN\30-Sep-201 9\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C5H6Cl2 (R)\\0,1\C,0.0308383505,0.229873763,0.0099032041\C,0.0345 222276,-0.1055895187,1.5239453316\C,1.5536971374,0.1985610062,1.589621 7024\C,1.5416200067,0.1105998256,0.0690011765\C,2.4927330294,-0.142559 9114,-0.8195039009\H,3.5395866731,-0.2737587,-0.5710647847\Cl,2.166900 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DEMOCRATS BUY MOST OF THE BOOKS THAT HAVE BEEN BANNED; REPUBLICANS FORM CENSORSHIP COMMITTEES AND READ THEM AS A GROUP. Job cpu time: 0 days 0 hours 7 minutes 50.6 seconds. Elapsed time: 0 days 0 hours 7 minutes 50.8 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 30 07:38:31 2019.